Gaussian 09 GINC-KIMIK2101 CBGUSER 000118832 EM64L-G09RevD.01 28-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 150.11309999999997 0 1 AuxInfo=1/0/N:7,8,3,4,11,12,9,10,5,6,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27ONCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s5;s3;s4;s5;s6;s9;s10s11;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27470.inp" -scrdir="/scratch/" chk=000118832.chk nprocshared=8 mem=21GB #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 000118832 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 6 27 3 4 5 7 13 14 8 15 16 6 9 10 17 18 19 20 21 22 11 23 12 24 12 25 26 1.3631 0.9726 1.4485 1.4487 1.412 1.5194 1.0969 1.0947 1.5192 1.097 1.0961 1.3949 1.3948 1.3949 1.095 1.0949 1.0945 1.095 1.095 1.0944 1.395 1.0868 1.3949 1.0867 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 6 3 3 4 2 2 2 7 7 13 2 2 2 8 8 15 2 2 6 1 1 5 3 3 3 17 17 18 4 4 4 20 20 21 5 5 11 6 6 12 9 9 12 10 10 11 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 27 4 5 5 7 13 14 13 14 14 8 15 16 15 16 16 6 9 9 5 10 10 17 18 19 18 19 19 20 21 22 21 22 22 11 23 23 12 24 24 12 25 25 11 26 26 109.0731 119.2594 120.3747 120.3628 111.1868 109.9081 112.5848 108.7839 108.4262 105.7459 111.182 109.9811 111.7537 108.7469 109.2354 105.7603 120.6016 119.39 120.0085 120.9103 119.0938 119.9959 111.1395 111.2144 110.3517 107.7956 108.0915 108.1237 111.1343 111.1776 110.3559 107.7843 108.1123 108.1541 119.9985 121.0762 118.9208 119.9976 120.8014 119.201 119.9932 120.0139 119.9926 120.0062 120.0126 119.9812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 4 4 4 5 5 5 3 3 3 5 5 5 3 3 4 4 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 9 9 2 2 6 6 1 1 5 5 5 5 23 23 6 6 24 24 9 9 25 25 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 6 6 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 10 7 13 14 7 13 14 8 15 16 8 15 16 6 9 6 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 10 1 10 11 23 11 23 12 24 12 24 12 25 12 25 11 26 11 26 10 26 10 26 -179.9352 0.057 -90.7757 29.7327 147.3284 88.5873 -150.9043 -33.3086 -92.0507 28.4567 145.6026 88.5863 -150.9063 -33.7605 60.0113 -120.0018 -120.6328 59.3541 -61.6328 58.4718 178.4641 177.1977 -62.6977 57.2946 62.6506 -177.2448 -57.2525 -61.4737 58.5885 178.5977 177.2933 -62.6446 57.3647 62.3188 -177.619 -57.6098 -0.0079 180.0 -179.9947 0.0132 179.9966 0.7767 -0.0165 -179.2364 -179.9888 -0.0127 0.0035 179.9795 0.003 -179.8177 179.2397 -0.5811 -0.0169 179.9484 -179.9933 -0.0281 0.0136 -179.9517 179.8344 -0.1308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 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 27 27 27 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= 26403 LenC2= 5057 LenP2D= 17533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.08D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 84 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00371 0.00376 0.00480 0.00903 0.01679 0.01796 0.02020 0.02126 0.02150 0.02158 0.02173 0.02193 0.02326 0.02627 0.03039 0.04402 0.05293 0.05414 0.05552 0.05664 0.05682 0.05752 0.05835 0.09692 0.10143 0.12233 0.13381 0.13601 0.15306 0.15435 0.15889 0.15969 0.16011 0.16035 0.16067 0.16159 0.16425 0.16672 0.20625 0.21201 0.21868 0.22441 0.23235 0.24119 0.25165 0.28284 0.30716 0.31353 0.32048 0.33057 0.33932 0.34188 0.34231 0.34270 0.34276 0.34309 0.34479 0.34621 0.34871 0.35213 0.35293 0.35422 0.35903 0.38401 0.39286 0.41365 0.42508 0.44342 0.45742 0.47465 0.49008 0.50239 0.54479 0.66577 RFO step: Lambda=-3.04283844D-07. 1 2 0.00093731 0.00000082 0.00000073 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.67943 1.86989 2.81143 2.79897 2.67600 2.92715 2.09186 2.07847 2.91638 2.08885 2.10547 2.71473 2.69956 2.66450 2.08831 2.08986 2.09089 2.08508 2.08587 2.09033 2.66726 2.06676 2.67108 2.07774 2.66575 2.07033 2.06829 1.91359 2.00898 2.09471 2.07522 1.98001 1.87758 1.89422 1.91656 1.92042 1.87147 1.97163 1.86124 1.95970 1.89736 1.92098 1.84663 2.13342 2.12696 2.02180 2.06247 2.09816 2.12221 1.93081 1.94996 1.92483 1.88731 1.88619 1.88276 1.94839 1.92215 1.92575 1.88211 1.88745 1.89656 2.13903 2.07680 2.06725 2.11296 2.07737 2.09256 2.09987 2.08327 2.09998 2.06979 2.09879 2.11457 3.06440 -0.04956 -1.28997 0.83341 2.85297 1.37190 -2.78790 -0.76834 -2.42197 -0.33874 1.67619 1.19365 -3.00630 -0.99137 0.81088 -2.38110 -2.82838 0.26282 -1.05421 1.04942 -3.13994 3.12751 -1.05204 1.04179 1.07148 -3.10807 -1.01424 -1.05100 1.03918 3.13286 -3.11326 -1.02307 1.07060 1.15483 -3.03818 -0.94450 0.02066 3.13422 -3.07339 0.04017 -3.11296 0.04416 -0.01872 3.13840 3.07856 -0.03682 -0.03443 3.13337 -0.00922 -3.13917 3.11693 -0.01302 0.00479 -3.12854 3.11995 -0.01339 0.01660 -3.13333 -3.13675 -0.00350 -0.00005 0.00000 0.00010 0.00007 0.00012 0.00001 0.00001 -0.00004 -0.00003 0.00000 0.00003 0.00014 -0.00010 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00008 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00013 -0.00009 -0.00004 0.00005 0.00000 -0.00004 -0.00001 0.00001 -0.00001 -0.00005 0.00006 -0.00002 -0.00002 0.00003 0.00000 -0.00001 -0.00003 0.00004 -0.00005 0.00008 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00006 -0.00004 -0.00001 0.00005 0.00002 0.00000 -0.00002 0.00004 -0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00004 -0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00004 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00001 -0.00005 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00005 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00006 0.00008 0.00007 0.00018 0.00010 0.00002 -0.00004 0.00006 0.00000 -0.00003 0.00002 0.00008 -0.00012 0.00003 -0.00002 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00004 -0.00002 0.00008 -0.00002 -0.00001 -0.00003 0.00017 -0.00048 -0.00003 0.00003 0.00009 0.00006 0.00007 -0.00008 -0.00017 -0.00005 0.00004 -0.00009 -0.00006 0.00005 0.00012 -0.00024 0.00022 0.00005 -0.00007 0.00010 -0.00002 -0.00015 -0.00005 0.00010 0.00000 0.00005 0.00004 0.00001 -0.00002 0.00002 -0.00004 -0.00001 0.00004 0.00001 0.00002 -0.00004 -0.00006 0.00004 0.00002 -0.00006 0.00006 0.00001 0.00009 -0.00001 -0.00007 -0.00016 -0.00062 0.00037 0.00054 0.00042 -0.00037 -0.00021 -0.00033 -0.00001 -0.00009 0.00003 0.00085 0.00077 0.00090 0.00068 0.00126 -0.00005 0.00053 0.00030 0.00016 0.00026 0.00012 -0.00001 0.00008 0.00033 0.00020 0.00029 0.00040 0.00034 0.00038 0.00042 0.00036 0.00040 0.00028 0.00022 0.00026 -0.00006 0.00040 -0.00061 -0.00015 -0.00047 -0.00046 0.00007 0.00008 0.00054 0.00033 0.00007 -0.00014 0.00010 -0.00001 0.00009 -0.00002 0.00010 -0.00017 0.00031 0.00004 -0.00018 0.00009 -0.00007 0.00020 -0.00006 -0.00004 0.00018 0.00001 0.00017 -0.00002 0.00007 -0.00014 -0.00005 0.00002 -0.00001 0.00024 -0.00007 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00003 0.00000 -0.00009 0.00011 -0.00006 0.00001 -0.00004 -0.00001 0.00001 0.00008 -0.00016 0.00007 0.00000 0.00010 0.00008 -0.00026 0.00009 0.00009 -0.00012 -0.00021 0.00031 -0.00013 -0.00004 0.00006 0.00004 0.00014 -0.00019 0.00004 0.00006 -0.00001 -0.00004 0.00007 -0.00003 -0.00015 0.00006 0.00004 0.00002 0.00001 -0.00002 -0.00008 0.00004 0.00008 -0.00002 -0.00008 -0.00010 0.00019 -0.00005 -0.00010 0.00015 0.00008 0.00001 -0.00009 0.00005 0.00000 -0.00005 -0.00078 -0.00114 0.00055 0.00079 0.00055 0.00034 0.00057 0.00034 0.00036 0.00039 0.00055 0.00056 0.00058 0.00074 -0.00056 -0.00079 -0.00082 -0.00105 -0.00024 -0.00014 -0.00023 -0.00047 -0.00037 -0.00047 -0.00043 -0.00033 -0.00042 0.00112 0.00115 0.00106 0.00089 0.00093 0.00084 0.00083 0.00087 0.00078 -0.00068 -0.00031 -0.00046 -0.00009 0.00038 0.00014 0.00017 -0.00008 0.00044 0.00029 0.00006 -0.00009 -0.00021 -0.00022 0.00003 0.00002 -0.00009 -0.00004 0.00006 0.00011 0.00017 0.00011 0.00018 0.00012 0.00000 0.00004 0.00025 0.00018 0.00027 0.00000 0.00003 -0.00009 -0.00005 -0.00001 0.00001 0.00032 -0.00019 0.00001 -0.00001 -0.00002 -0.00004 -0.00002 0.00000 -0.00001 -0.00010 0.00013 -0.00010 -0.00001 0.00004 -0.00003 0.00000 0.00005 0.00000 -0.00041 -0.00004 0.00013 0.00017 -0.00020 0.00015 0.00001 -0.00029 -0.00026 0.00035 -0.00023 -0.00011 0.00012 0.00017 -0.00011 0.00003 0.00009 -0.00001 0.00009 -0.00006 -0.00008 -0.00008 -0.00005 0.00006 0.00009 0.00007 0.00002 -0.00004 -0.00006 -0.00001 0.00007 0.00001 -0.00007 -0.00008 0.00015 -0.00011 -0.00005 0.00018 0.00002 0.00006 -0.00008 0.00014 -0.00001 -0.00013 -0.00094 -0.00176 0.00093 0.00132 0.00097 -0.00003 0.00036 0.00001 0.00035 0.00030 0.00059 0.00141 0.00135 0.00164 0.00012 0.00047 -0.00087 -0.00052 0.00006 0.00003 0.00003 -0.00036 -0.00039 -0.00039 -0.00010 -0.00013 -0.00013 0.00151 0.00149 0.00145 0.00131 0.00129 0.00124 0.00111 0.00109 0.00104 -0.00074 0.00009 -0.00107 -0.00024 -0.00009 -0.00032 0.00023 0.00000 0.00098 0.00062 0.00013 -0.00023 -0.00011 -0.00023 0.00012 0.00000 0.00001 -0.00021 0.00037 0.00015 -0.00001 0.00020 0.00011 0.00033 2.67943 1.86993 2.81168 2.79915 2.67628 2.92715 2.09189 2.07838 2.91633 2.08884 2.10548 2.71504 2.69937 2.66451 2.08830 2.08984 2.09085 2.08506 2.08587 2.09032 2.66716 2.06689 2.67098 2.07772 2.66579 2.07030 2.06830 1.91364 2.00898 2.09430 2.07518 1.98014 1.87775 1.89402 1.91671 1.92044 1.87118 1.97137 1.86159 1.95947 1.89725 1.92110 1.84680 2.13331 2.12699 2.02189 2.06247 2.09825 2.12215 1.93073 1.94988 1.92478 1.88737 1.88628 1.88283 1.94841 1.92211 1.92569 1.88210 1.88752 1.89657 2.13896 2.07673 2.06740 2.11284 2.07732 2.09273 2.09989 2.08333 2.09990 2.06993 2.09878 2.11445 3.06346 -0.05131 -1.28905 0.83474 2.85393 1.37187 -2.78753 -0.76833 -2.42162 -0.33844 1.67678 1.19506 -3.00495 -0.98973 0.81100 -2.38063 -2.82925 0.26230 -1.05415 1.04945 -3.13991 3.12716 -1.05242 1.04140 1.07138 -3.10820 -1.01437 -1.04948 1.04068 3.13431 -3.11195 -1.02179 1.07184 1.15594 -3.03709 -0.94346 0.01992 3.13431 -3.07445 0.03993 -3.11305 0.04384 -0.01849 3.13840 3.07954 -0.03621 -0.03430 3.13314 -0.00933 -3.13940 3.11704 -0.01303 0.00480 -3.12875 3.12032 -0.01323 0.01658 -3.13313 -3.13664 -0.00317 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000035 0.006330 0.000937 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.957944e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 6 27 3 4 5 7 13 14 8 15 16 6 9 10 17 18 19 20 21 22 11 23 12 24 12 25 26 1.4179 0.9895 1.4877 1.4811 1.4161 1.549 1.107 1.0999 1.5433 1.1054 1.1142 1.4366 1.4285 1.41 1.1051 1.1059 1.1065 1.1034 1.1038 1.1062 1.4115 1.0937 1.4135 1.0995 1.4107 1.0956 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 6 3 3 4 2 2 2 7 7 13 2 2 2 8 8 15 2 2 6 1 1 5 3 3 3 17 17 18 4 4 4 20 20 21 5 5 11 6 6 12 9 9 12 10 10 11 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 27 4 5 5 7 13 14 13 14 14 8 15 16 15 16 16 6 9 9 5 10 10 17 18 19 18 19 19 20 21 22 21 22 22 11 23 23 12 24 24 12 25 25 11 26 26 109.6407 115.106 120.0181 118.9011 113.4463 107.5772 108.531 109.8107 110.0322 107.2276 112.966 106.6413 112.2825 108.7107 110.0642 105.8042 122.2357 121.8656 115.8406 118.1711 120.2154 121.5939 110.6271 111.7243 110.2844 108.135 108.0706 107.8744 111.6345 110.1309 110.3374 107.8368 108.1428 108.6646 122.5572 118.9921 118.4448 121.0637 119.0247 119.8946 120.3138 119.3626 120.3201 118.5903 120.2519 121.156 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 27 27 4 4 4 5 5 5 3 3 3 5 5 5 3 3 4 4 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 9 9 2 2 6 6 1 1 5 5 5 5 23 23 6 6 24 24 9 9 25 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 6 6 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 10 7 13 14 7 13 14 8 15 16 8 15 16 6 9 6 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 10 1 10 11 23 11 23 12 24 12 24 12 25 12 25 11 26 11 26 10 26 10 175.5773 -2.8394 -73.91 47.7512 163.463 78.6042 -159.7347 -44.0228 -138.7687 -19.4084 96.0387 68.3912 -172.2485 -56.8015 46.46 -136.4271 -162.0545 15.0584 -60.402 60.1275 -179.9052 179.1931 -60.2774 59.6899 61.3914 -178.0791 -58.1118 -60.2178 59.5408 179.4996 -178.3765 -58.6179 61.341 66.1668 -174.0746 -54.1158 1.1837 179.5775 -176.092 2.3017 -178.3593 2.5304 -1.0725 179.8171 176.3885 -2.1098 -1.9729 179.5288 -0.5284 -179.8611 178.5867 -0.746 0.2746 -179.2523 178.7599 -0.7669 0.9511 -179.5266 -179.7227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:7,8,3,4,11,12,9,10,5,6,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27ONCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s5;s3;s4;s5;s6;s9;s10s11;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.814331 0.000000 3.029498 1.448457 0.000000 3.902703 1.448735 2.499627 0.000000 2.399447 1.412029 2.481983 2.482076 0.000000 1.363092 2.438245 3.106731 3.561097 1.394929 0.000000 4.302532 2.448928 1.519370 3.312625 3.280015 4.117927 0.000000 3.900438 2.448982 3.324484 1.519248 3.279915 3.912142 4.488762 0.000000 3.667516 2.423259 3.544003 3.081052 1.394758 2.416043 3.887585 4.096483 0.000000 2.377540 3.711492 4.420799 4.747164 2.415986 1.394869 5.245053 5.086992 2.789835 0.000000 4.152833 3.701749 4.738392 4.398621 2.415958 2.789854 5.066266 5.230199 1.394971 2.416113 0.000000 3.653235 4.201613 5.093397 5.086115 2.789636 2.415962 5.644822 5.648243 2.416036 1.394877 1.394922 0.000000 3.541804 2.093637 1.096926 2.607396 3.342853 3.893043 2.141271 3.094237 4.448681 5.268219 5.691232 6.030775 0.000000 2.423681 2.124662 1.094663 3.377916 2.668098 2.788348 2.134992 3.962964 3.865229 4.031442 4.839247 4.906427 1.747353 0.000000 4.702492 2.094833 2.603392 1.096985 3.343720 4.466382 3.077920 2.140732 3.866699 5.699905 5.243342 6.021671 2.448972 3.643536 0.000000 4.505827 2.115999 3.365271 1.096141 2.656464 3.866951 3.929599 2.146372 2.742802 4.828766 3.985886 4.876883 3.641463 4.219291 1.748744 0.000000 4.351739 2.738440 2.169689 3.785068 3.097815 3.912431 1.095012 5.063202 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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 -18.78882 -13.97454 -9.95296 -9.92387 -9.91068 -9.90418 -9.89629 -9.89278 -9.88965 -9.88774 -9.86445 -9.86438 -0.98846 -0.84505 -0.76905 -0.68654 -0.68426 -0.66927 -0.62860 -0.57563 -0.55525 -0.55220 -0.50818 -0.49029 -0.45004 -0.42805 -0.41996 -0.41304 -0.38733 -0.37397 -0.36905 -0.35860 -0.34803 -0.33583 -0.32922 -0.31728 -0.31119 -0.30746 -0.29925 -0.28937 -0.28664 -0.27572 -0.22681 -0.19437 -0.13955 -0.02691 -0.01046 0.04035 0.09274 0.10107 0.11053 0.11434 0.11989 0.13775 0.13967 0.14051 0.15272 0.15519 0.16340 0.18086 0.18344 0.18711 0.19407 0.19843 0.20575 0.20887 0.21570 0.22065 0.23891 0.24910 0.25607 0.25894 0.27511 0.28041 0.29234 0.29776 0.30614 0.31631 0.32349 0.32801 0.34590 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1.487744 0.000000 4.304115 1.481149 2.505417 0.000000 2.448963 1.416079 2.515269 2.495286 0.000000 1.417892 2.497843 3.089429 3.815158 1.436571 0.000000 3.935215 2.539014 1.548983 3.198202 3.277874 3.922752 0.000000 4.874289 2.521766 3.752618 1.543280 3.149400 4.336583 4.693238 0.000000 3.723890 2.486352 3.726995 2.905944 1.428544 2.427644 4.154741 3.299959 0.000000 2.451679 3.787171 4.448735 4.962999 2.484790 1.409995 5.082023 5.326690 2.799644 0.000000 4.232849 3.786858 4.923603 4.307738 2.490599 2.816253 5.280279 4.518342 1.411455 2.428213 0.000000 3.750645 4.308135 5.227841 5.179513 2.892278 2.458194 5.681392 5.418650 2.447876 1.413474 1.410656 0.000000 3.598255 2.105572 1.106964 2.648413 3.383477 3.992051 2.187914 3.747450 4.561418 5.391522 5.833055 6.191338 0.000000 2.073414 2.112633 1.099876 3.412913 2.689384 2.704114 2.185468 4.464953 4.060151 4.031418 5.052503 5.052610 1.776592 0.000000 4.797599 2.086477 2.478900 1.105374 3.379533 4.579053 3.090042 2.167494 3.962922 5.837358 5.372234 6.184754 2.192935 3.491268 0.000000 4.948259 2.164864 3.097665 1.114169 2.810323 4.232528 3.289991 2.191551 2.762027 5.211123 4.115660 5.182993 3.412068 4.054860 1.770329 0.000000 3.814412 2.817854 2.196955 3.637171 3.059456 3.567216 1.105085 5.085774 3.757454 4.505832 4.679333 5.006324 3.108110 2.544293 3.820169 3.537275 0.000000 4.834840 2.832935 2.211446 2.948810 3.708095 4.642808 1.105905 4.487379 4.318465 5.777952 5.537376 6.177823 2.554270 3.114142 2.694649 2.793207 1.790258 0.000000 4.411600 3.485164 2.193607 4.167329 4.246759 4.673386 1.106450 5.635753 5.212746 5.822097 6.280456 6.551373 2.529106 2.518893 3.869126 4.325158 1.789971 1.788406 0.000000 4.787612 2.813011 4.241068 2.203350 2.910695 4.014318 5.164315 1.103374 2.726701 4.762943 3.734668 4.663798 4.465792 4.810443 3.099406 2.592193 5.342577 5.056143 6.177255 0.000000 4.713435 2.785030 3.820126 2.184633 3.522689 4.458352 5.018553 1.103794 3.986562 5.527066 5.146884 5.834552 3.614206 4.377342 2.495659 3.105132 5.524338 4.958872 5.842433 1.783787 0.000000 5.966008 3.470257 4.587118 2.189038 4.145084 5.400258 5.351551 1.106154 4.090286 6.345836 5.271028 6.307604 4.459240 5.408228 2.517789 2.496891 5.797540 4.939393 6.273986 1.789163 1.795390 0.000000 4.618118 2.717803 4.001309 2.554431 2.179774 3.426612 4.276341 2.913749 1.093683 3.893011 2.158448 3.426668 4.697624 4.583215 3.603070 2.085329 4.001296 4.154433 5.379980 2.420893 3.828416 3.460274 0.000000 2.670379 4.664014 5.128435 5.931647 3.470324 2.168251 5.781499 6.277722 3.898997 1.099491 3.428542 2.180811 6.038579 4.511079 6.742172 6.249712 5.196851 6.588639 6.384414 5.733320 6.358761 7.326482 4.992451 0.000000 5.328031 4.655234 5.843137 4.922985 3.470604 3.911663 6.077113 5.014241 2.170010 3.428204 1.095571 2.179595 6.723318 6.069114 6.001748 4.547921 5.449293 6.193332 7.105241 4.151877 5.758294 5.595153 2.469628 4.344455 0.000000 4.629472 5.402599 6.294090 6.246306 3.986729 3.447521 6.690598 6.413407 3.446281 2.180512 2.187570 1.094494 7.269400 6.063678 7.265821 6.200588 5.944880 7.194632 7.526928 5.585129 6.828464 7.264572 4.335617 2.512920 2.530012 0.000000 0.989503 3.839763 3.824894 5.271695 3.274782 1.983102 4.785429 5.753536 4.407257 2.477257 4.655328 3.883799 4.510559 2.918679 5.782026 5.896892 4.569730 5.737238 5.161945 5.576346 5.544067 6.855610 5.384888 2.264588 5.735314 4.585734 0.000000 1.1998044 0.7431244 0.5781132 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 26403 LenC2= 5049 LenP2D= 17443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.33D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -519.033000751681 -519.123300693677 -0.090299941996 -519.298840617943 -0.175539924266 -519.302137652460 -0.003297034518 -519.308894767700 -0.006757115240 -519.309255893280 -0.000361125580 -519.309270924866 -0.000015031586 -519.309273499462 -0.000002574596 -519.309238487585 0.000035011877 -519.309238530587 -0.000000043003 -519.309238646940 -0.000000116352 -519.309238721909 -0.000000074969 -519.309238728742 -0.000000006833 -519.309238729009 -0.000000000267 -519.309238729052 -0.000000000043 -519.309238729060 -0.000000000008 -519.309238729 16 5.174531957396e+02 -2.652556649458e+03 8.942587769886e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943079. IVT= 88204 IEndB= 88204 NGot= 2818572288 MDV= 2754350610 LenX= 2754350610 LenY= 2754327669 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.03717682e-01 2.11184646e-01 2.09254059e-01 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 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031056588 0.012746280 0.011799115 -0.007539828 0.001388279 0.002089891 0.005296841 0.000552697 0.004283300 0.003992670 -0.001154578 -0.001496987 0.034515584 -0.005139999 -0.003944799 -0.024830600 -0.004661166 -0.000929312 0.003320113 -0.009785483 0.003414088 0.003069791 0.009491823 -0.005261536 -0.011659686 -0.005867429 -0.008433403 -0.010220050 -0.002364586 0.000142431 -0.005273549 -0.007550041 -0.010296233 -0.013525093 0.000458209 0.000310860 0.005963775 0.005764128 -0.000807989 -0.006434574 0.006080536 0.001871723 0.006175512 -0.005517556 0.001345885 -0.005392383 -0.003519411 -0.004034952 -0.005770787 -0.002867743 0.000250506 0.003944259 -0.002796394 -0.005343512 0.004785994 -0.003392436 0.007191473 -0.005622480 0.002458637 0.000036444 0.002843272 0.002065145 0.005234964 0.005028226 0.003526733 -0.007443127 0.006437504 -0.002055613 -0.000936937 -0.003372096 0.006282243 0.005392039 -0.003304299 -0.004360517 -0.003755033 -0.006456752 0.000172161 0.000326518 -0.007027952 0.010046083 0.008994581 0.034515584 0.008098511 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -519.324941163534 -519.325006379707 -0.000065216173 -519.325005565785 0.000000813922 -519.325060796739 -0.000055230954 -519.325060835050 -0.000000038312 -519.325060953258 -0.000000118207 -519.325061048864 -0.000000095607 -519.325061059247 -0.000000010383 -519.325061059463 -0.000000000216 -519.325061059474 -0.000000000011 -519.325061059497 -0.000000000023 -519.325061059 11 5.166173810167e+02 -2.632710341407e+03 8.848057087486e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943079. IVT= 88204 IEndB= 88204 NGot= 2818572288 MDV= 2754350610 LenX= 2754350610 LenY= 2754327669 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= 11325 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 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 -18.786922 -14.000087 -9.955941 -9.935452 -9.922707 -9.911033 -9.899666 -9.892247 -9.891528 -9.891020 -9.878233 -9.876815 -0.962438 -0.846433 -0.757197 -0.685608 -0.678448 -0.660376 -0.630828 -0.570224 -0.559641 -0.545350 -0.506699 -0.482696 -0.442125 -0.426252 -0.410189 -0.409040 -0.383616 -0.377369 -0.369112 -0.350485 -0.342996 -0.338190 -0.336535 -0.320926 -0.309623 -0.307752 -0.300176 -0.297308 -0.281214 -0.271801 -0.234573 -0.196185 -0.149635 -0.022840 -0.013298 0.036285 0.085806 0.091849 0.100288 0.106075 0.115029 0.123744 0.133706 0.139648 0.149237 0.153195 0.153802 0.170017 0.175189 0.178360 0.184246 0.188944 0.194578 0.205974 0.211936 0.221938 0.232387 0.243087 0.256479 0.259868 0.273617 0.275699 0.288528 0.293940 0.307516 0.311180 0.316147 0.341798 0.350493 0.355251 0.368218 0.376399 0.385163 0.391978 0.397307 0.398567 0.421668 0.429609 0.437903 0.442960 0.457683 0.468278 0.479321 0.499966 0.502785 0.524979 0.548065 0.554215 0.611536 0.629413 0.632453 0.649172 0.679456 0.710984 0.729283 0.750346 0.774855 0.813724 0.869848 0.878563 0.906677 0.923127 0.937811 0.949289 0.973747 1.012526 1.019526 1.036034 1.039777 1.068996 1.093968 1.110839 1.114719 1.121144 1.148855 1.160715 1.164338 1.193665 1.226134 1.254202 1.299781 1.320067 1.397997 1.482958 1.585944 1.736350 22.296885 22.527312 22.560522 22.562403 22.594821 22.639331 22.649287 22.673879 22.681577 22.784983 31.588096 41.528319 29.117039 22.047667 15.956472 15.956636 15.959220 15.958741 15.954835 15.956077 15.955811 15.955028 15.956945 15.957305 2.566329 1.798149 1.552744 1.407953 1.569046 1.705672 1.572326 1.401731 1.528620 1.545953 1.486536 1.472797 1.364527 1.257745 1.143327 1.218116 1.285046 1.070410 1.286450 1.305787 1.251218 1.440287 1.305533 1.145692 1.306151 1.313428 1.376107 1.276724 1.588693 1.528043 1.281352 1.527635 1.696788 1.466228 1.610283 1.508708 1.495980 1.071464 1.300257 1.618957 1.400883 1.186769 1.244408 1.308784 1.100533 1.206793 1.118309 1.291393 1.092017 1.611643 1.263121 1.344229 1.116956 1.305010 1.260187 1.371383 1.307365 1.095028 1.571858 1.310772 1.228243 1.425680 1.359846 1.288510 1.456426 1.801605 1.543055 1.593078 1.953222 1.653444 1.691091 1.764623 2.033132 1.946638 2.137425 1.897400 1.690828 1.753826 2.293517 2.288884 2.054721 2.009511 2.059282 1.848013 2.250957 1.588782 1.725756 2.294686 1.999051 3.301915 1.938827 2.044672 2.031916 3.013753 2.530566 2.608678 2.485261 2.580585 2.698027 2.981142 2.956251 2.975238 2.978304 2.975315 2.887245 2.900564 2.951154 2.890325 2.655441 2.690241 2.589593 2.621707 2.604662 2.648811 2.638587 2.674529 2.905187 2.739612 2.703846 2.727343 2.701153 2.725130 2.798911 2.888621 4.214201 5.074588 57.409250 57.406661 57.409882 57.407984 57.406053 57.379673 57.382844 57.393060 57.398043 57.381573 80.069713 105.845454 5.166173810167D+02 PT9242.100S 2017-08-28T14:09:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.416638 -0.214981 -0.394273 -0.393282 0.377303 0.190151 -0.664655 -0.654371 -0.371598 -0.419595 -0.247406 -0.233679 0.203151 0.250574 0.206982 0.221140 0.225881 0.209505 0.207637 0.226640 0.218212 0.202198 0.248992 0.213421 0.227254 0.227878 0.353560 0.00000 -9.91103 -9.89967 -9.89225 -9.89153 -9.89102 -9.87823 -9.87682 -0.96244 -0.84643 -0.75720 -0.68561 -0.67845 -0.66038 -0.63083 -0.57022 -0.55964 -0.54535 -0.50670 -0.48270 -0.44213 -0.42625 -0.41019 -0.40904 -0.38362 -0.37737 -0.36911 -0.35049 -0.34300 -0.33819 -0.33654 -0.32093 -0.30962 -0.30775 -0.30018 -0.29731 -0.28121 -0.27180 -0.23457 -0.19618 -0.14963 -0.02284 -0.01330 0.03628 0.08581 0.09185 0.10029 0.10607 0.11503 0.12374 0.13371 0.13965 0.14924 0.15320 0.15380 0.17002 0.17519 0.17836 0.18425 0.18894 0.19458 0.20597 0.21194 0.22194 0.23239 0.24309 0.25648 0.25987 0.27362 0.27570 0.28853 0.29394 0.30752 0.31118 0.31615 0.34180 0.35049 0.35525 0.36822 0.37640 0.38516 0.39198 0.39731 0.39857 0.42167 0.42961 0.43790 0.44296 0.45768 0.46828 0.47932 0.49997 0.50278 0.52498 0.54806 0.55422 0.61154 0.62941 0.63245 0.64917 0.67946 0.71098 0.72928 0.75035 0.77486 0.81372 0.86985 0.87856 0.90668 0.92313 0.93781 0.94929 0.97375 1.01253 1.01953 1.03603 1.03978 1.06900 1.09397 1.11084 1.11472 1.12114 1.14885 1.16071 1.16434 1.19367 1.22613 1.25420 1.29978 1.32007 1.39800 1.48296 1.58594 1.73635 22.29689 22.52731 22.56052 22.56240 22.59482 22.63933 22.64929 22.67388 22.68158 22.78498 31.58810 41.52832 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 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-0.16445 0.18836 -0.20306 -0.06127 0.09065 0.07288 0.31075 -0.27915 -0.06273 -0.14622 0.05113 -0.26417 -0.26114 -0.52246 0.43531 0.32582 -0.90063 1.01413 -0.91937 -0.49531 -0.56531 -0.13825 0.24584 0.70749 0.29598 -0.23711 0.29446 0.10569 -0.11464 0.02864 -0.32840 0.09451 -0.16970 0.42270 -0.25162 0.54561 0.24463 0.35481 -0.23179 0.09202 0.08335 0.25181 -0.02936 -0.11002 0.32964 -0.00714 -0.01013 0.00920 -0.03942 0.01306 0.01297 -0.03160 0.03542 0.06580 -0.00703 -0.01265 -0.00916 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13231 0.85944 0.94598 0.90498 1.15855 1.24362 1.05125 0.39943 0.47434 0.29736 1.15917 0.83109 0.80982 0.75676 0.91848 1.21888 0.93122 0.04715 0.43932 0.06446 1.17433 0.81423 0.73271 0.64394 0.91367 0.87768 0.83724 0.18170 0.09232 0.14827 1.17433 0.81427 0.73334 0.62430 0.88559 0.91117 0.83048 0.16780 0.13935 0.07862 1.17435 0.81408 0.76028 0.32979 0.83469 0.83355 0.91342 -0.11782 0.15021 -0.03865 1.17442 0.81395 0.76819 0.34121 0.92434 0.82037 0.78936 -0.01187 0.16713 0.03214 1.17426 0.81438 0.72667 0.67471 0.92072 0.86745 0.91453 0.23815 0.12506 0.21518 1.17424 0.81435 0.72516 0.68576 0.92929 0.88210 0.89653 0.23517 0.15886 0.17996 1.17433 0.81410 0.74819 0.52537 0.92413 0.80048 0.90344 0.03943 0.25124 0.15678 1.17433 0.81414 0.74511 0.53347 0.89651 0.82834 0.90836 0.04095 0.26563 0.17411 1.17439 0.81415 0.75050 0.53431 0.91132 0.79547 0.90560 0.02411 0.23177 0.12826 1.17438 0.81420 0.75115 0.51989 0.93319 0.80162 0.87929 0.14135 0.21255 0.01761 0.51730 0.27950 0.51019 0.20070 0.51670 0.27103 0.51516 0.28826 0.50965 0.26070 0.51250 0.27143 0.50929 0.27750 0.51082 0.24410 0.50928 0.26458 0.50978 0.28434 0.51836 0.24577 0.51389 0.28022 0.51670 0.26253 0.51611 0.25918 0.48400 0.16227 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.467266 -0.176345 -0.416079 -0.359265 0.346096 0.180757 -0.671113 -0.681422 -0.337493 -0.380954 -0.269875 -0.245218 0.203196 0.289118 0.212271 0.196582 0.229645 0.216069 0.213214 0.245084 0.226147 0.205881 0.235869 0.205888 0.220764 0.224711 0.353735 0.00000 9.29862106e-02 -4.68582167e-02 2.37763418e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2363 -0.1191 0.6043 0.6597 -65.5693 -76.2739 -65.5978 -2.8175 -4.8193 4.0322 3.5777 -7.1269 3.5492 -2.8175 -4.8193 4.0322 -31.0234 -1.1472 7.0906 -7.8185 1.4471 3.1838 -20.1474 4.0022 1.7443 -12.1672 -1557.1023 -428.6006 -839.5318 45.2526 3.4112 41.7197 46.0267 -22.6945 81.2055 -360.7553 -391.0557 -207.5354 35.0138 -9.0869 -5.5349 0 -519.3250611 7.749E-9 5.303E-5 2.6599429,-5.2986695,2.6387266,-2.094756,-3.5830409,2.9978579 C01 [X(C10H15N1O1)] 0.0929862 -0.0468582 0.2377634 @ 0.000030404 -0.000112525 -0.000012182 0.000075196 0.000097910 -0.000075072 -0.000027328 -0.000068449 0.000075689 0.000100724 0.000007078 -0.000051602 -0.000106167 -0.000047894 -0.000193663 -0.000120602 0.000150106 0.000156247 0.000020047 -0.000032926 0.000026711 -0.000059778 -0.000007146 0.000032920 -0.000056380 -0.000014820 0.000095080 -0.000063736 -0.000013111 -0.000050308 0.000038743 -0.000027625 0.000034500 0.000070865 0.000009388 0.000022166 0.000002199 0.000031419 0.000047400 0.000020995 0.000011168 -0.000046085 0.000011587 0.000012849 -0.000041572 -0.000044720 -0.000023450 -0.000005000 -0.000002388 0.000005937 0.000000056 -0.000005966 0.000014055 -0.000000915 0.000008172 0.000012699 -0.000001749 -0.000001444 0.000012827 -0.000000361 0.000018672 0.000000381 -0.000000486 0.000002829 -0.000016930 0.000005256 0.000077543 -0.000012367 -0.000037690 0.000019565 -0.000003869 0.000021473 -0.000005467 0.000018462 0.000009609 -0.000002830 -0.000017850 -0.000001924 -0.000000738 0.000014684 -0.000008499 150.11309999999997 AuxInfo=1/0/N:7,8,3,4,11,12,9,10,5,6,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27ONCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s5;s3;s4;s5;s6;s9;s10s11;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000118832 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:7,8,3,4,11,12,9,10,5,6,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27ONCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s5;s3;s4;s5;s6;s9;s10s11;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1828.inp" -scrdir="/scratch/" chk=000118832-Freq.chk nprocshared=8 mem=21GB #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 000118832 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000282 0.000075 0.029821 0.009703 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.867443e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 711.9622215265 150 348 150 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:7,8,3,4,11,12,9,10,5,6,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27ONCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s5;s3;s4;s5;s6;s9;s10s11;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.861895 0.000000 2.883425 1.487744 0.000000 4.304114 1.481149 2.505416 0.000000 2.448962 1.416079 2.515268 2.495286 0.000000 1.417892 2.497843 3.089429 3.815157 1.436570 0.000000 3.935215 2.539014 1.548984 3.198202 3.277874 3.922752 0.000000 4.874289 2.521766 3.752617 1.543280 3.149400 4.336583 4.693238 0.000000 3.723890 2.486352 3.726995 2.905944 1.428545 2.427644 4.154741 3.299960 0.000000 2.451678 3.787171 4.448735 4.962998 2.484789 1.409994 5.082023 5.326690 2.799644 0.000000 4.232848 3.786858 4.923603 4.307737 2.490599 2.816253 5.280278 4.518342 1.411455 2.428213 0.000000 3.750644 4.308134 5.227842 5.179512 2.892278 2.458194 5.681391 5.418650 2.447876 1.413473 1.410657 0.000000 3.598255 2.105573 1.106964 2.648413 3.383477 3.992051 2.187914 3.747451 4.561419 5.391522 5.833055 6.191338 0.000000 2.073414 2.112634 1.099877 3.412913 2.689384 2.704114 2.185468 4.464953 4.060152 4.031418 5.052502 5.052610 1.776592 0.000000 4.797599 2.086477 2.478900 1.105374 3.379533 4.579053 3.090042 2.167495 3.962923 5.837358 5.372234 6.184755 2.192935 3.491268 0.000000 4.948259 2.164865 3.097665 1.114170 2.810323 4.232527 3.289991 2.191552 2.762026 5.211122 4.115659 5.182993 3.412069 4.054861 1.770329 0.000000 3.814412 2.817854 2.196956 3.637171 3.059456 3.567215 1.105085 5.085774 3.757453 4.505831 4.679332 5.006323 3.108110 2.544293 3.820168 3.537275 0.000000 4.834840 2.832935 2.211446 2.948810 3.708095 4.642807 1.105905 4.487378 4.318465 5.777951 5.537375 6.177823 2.554270 3.114142 2.694648 2.793207 1.790259 0.000000 4.411600 3.485164 2.193608 4.167330 4.246759 4.673386 1.106450 5.635754 5.212746 5.822097 6.280456 6.551373 2.529106 2.518894 3.869126 4.325158 1.789971 1.788407 0.000000 4.787612 2.813011 4.241068 2.203350 2.910695 4.014317 5.164315 1.103375 2.726701 4.762942 3.734667 4.663797 4.465793 4.810444 3.099406 2.592193 5.342576 5.056142 6.177255 0.000000 4.713435 2.785030 3.820125 2.184633 3.522688 4.458352 5.018553 1.103795 3.986563 5.527065 5.146884 5.834553 3.614206 4.377342 2.495659 3.105132 5.524338 4.958872 5.842433 1.783788 0.000000 5.966007 3.470257 4.587118 2.189038 4.145085 5.400257 5.351551 1.106154 4.090287 6.345835 5.271028 6.307605 4.459241 5.408228 2.517789 2.496892 5.797540 4.939392 6.273986 1.789164 1.795390 0.000000 4.618117 2.717803 4.001309 2.554431 2.179774 3.426611 4.276340 2.913749 1.093682 3.893010 2.158448 3.426668 4.697624 4.583215 3.603070 2.085329 4.001295 4.154433 5.379980 2.420893 3.828416 3.460275 0.000000 2.670378 4.664013 5.128435 5.931646 3.470323 2.168251 5.781499 6.277721 3.898997 1.099491 3.428542 2.180810 6.038578 4.511079 6.742171 6.249712 5.196851 6.588639 6.384414 5.733319 6.358761 7.326482 4.992450 0.000000 5.328030 4.655233 5.843137 4.922984 3.470604 3.911662 6.077113 5.014242 2.170010 3.428204 1.095571 2.179595 6.723318 6.069115 6.001748 4.547921 5.449293 6.193332 7.105241 4.151877 5.758294 5.595153 2.469628 4.344455 0.000000 4.629471 5.402599 6.294091 6.246305 3.986729 3.447521 6.690597 6.413407 3.446281 2.180512 2.187570 1.094494 7.269400 6.063677 7.265821 6.200587 5.944879 7.194632 7.526928 5.585128 6.828464 7.264571 4.335617 2.512920 2.530011 0.000000 0.989503 3.839763 3.824895 5.271694 3.274782 1.983102 4.785429 5.753536 4.407257 2.477256 4.655328 3.883798 4.510560 2.918679 5.782026 5.896893 4.569729 5.737238 5.161946 5.576346 5.544066 6.855610 5.384888 2.264587 5.735314 4.585734 0.000000 C10H15NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:7,8,3,4,11,12,9,10,5,6,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27ONCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s5;s3;s4;s5;s6;s9;s10s11;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1998044 0.7431245 0.5781132 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= 26403 LenC2= 5049 LenP2D= 17443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.33D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -519.071349418092 -519.148045518038 -0.076696099945 -519.303574515759 -0.155528997721 -519.311492472417 -0.007917956659 -519.324095148440 -0.012602676023 -519.325080773347 -0.000985624907 -519.325105039979 -0.000024266632 -519.325112820484 -0.000007780505 -519.325042405441 0.000070415043 -519.325042336307 0.000000069134 -519.325042689730 -0.000000353423 -519.325042772604 -0.000000082873 -519.325042782612 -0.000000010009 -519.325042782961 -0.000000000349 -519.325042783096 -0.000000000136 -519.325042783099 -0.000000000003 -519.325042783 16 5.166174608378e+02 -2.632710392661e+03 8.848056675132e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943331. IVT= 88456 IEndB= 88456 NGot= 2818572288 MDV= 2754350358 LenX= 2754350358 LenY= 2754327417 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862796. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.63D-15 1.19D-09 XBig12= 3.34D+02 1.03D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.63D-15 1.19D-09 XBig12= 8.01D+01 1.49D+00. 81 vectors produced by pass 2 Test12= 5.63D-15 1.19D-09 XBig12= 3.33D-01 6.94D-02. 81 vectors produced by pass 3 Test12= 5.63D-15 1.19D-09 XBig12= 9.95D-05 9.07D-04. 40 vectors produced by pass 4 Test12= 5.63D-15 1.19D-09 XBig12= 6.35D-09 7.34D-06. 3 vectors produced by pass 5 Test12= 5.63D-15 1.19D-09 XBig12= 6.24D-13 9.77D-08. 2 vectors produced by pass 6 Test12= 5.63D-15 1.19D-09 XBig12= 3.68D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 369 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.654 1.904 119.041 4.024 15.265 84.908 293.594 9.505 216.957 18.318 55.569 142.658 (Enter /mnt/data/applications/G09/g09/l716.exe) PT842.900S 2017-08-28T14:11:25.000+02:00 -18.78693 -14.00010 -9.95593 -9.93546 -9.92271 -9.91104 -9.89966 -9.89224 -9.89153 -9.89102 -9.87823 -9.87682 -0.96244 -0.84644 -0.75719 -0.68561 -0.67845 -0.66038 -0.63083 -0.57022 -0.55964 -0.54535 -0.50670 -0.48269 -0.44213 -0.42625 -0.41019 -0.40904 -0.38362 -0.37737 -0.36911 -0.35049 -0.34300 -0.33819 -0.33653 -0.32092 -0.30962 -0.30775 -0.30018 -0.29731 -0.28122 -0.27180 -0.23458 -0.19619 -0.14964 -0.02284 -0.01330 0.03628 0.08581 0.09183 0.10029 0.10608 0.11503 0.12374 0.13371 0.13964 0.14923 0.15319 0.15380 0.17001 0.17518 0.17836 0.18424 0.18895 0.19458 0.20598 0.21194 0.22193 0.23237 0.24308 0.25648 0.25986 0.27362 0.27570 0.28853 0.29391 0.30753 0.31118 0.31614 0.34179 0.35049 0.35525 0.36820 0.37640 0.38516 0.39198 0.39730 0.39857 0.42173 0.42962 0.43791 0.44298 0.45767 0.46827 0.47931 0.49996 0.50279 0.52499 0.54807 0.55419 0.61152 0.62940 0.63241 0.64915 0.67942 0.71099 0.72927 0.75033 0.77486 0.81373 0.86983 0.87857 0.90668 0.92313 0.93780 0.94930 0.97373 1.01251 1.01953 1.03604 1.03978 1.06900 1.09397 1.11083 1.11472 1.12115 1.14887 1.16071 1.16431 1.19367 1.22612 1.25420 1.29976 1.32008 1.39799 1.48295 1.58592 1.73633 22.29689 22.52731 22.56052 22.56241 22.59482 22.63933 22.64928 22.67388 22.68158 22.78498 31.58808 41.52831 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.467280 -0.176195 -0.416046 -0.359237 0.345646 0.180836 -0.671024 -0.681380 -0.337325 -0.380945 -0.269867 -0.245196 0.203188 0.289107 0.212262 0.196592 0.229623 0.216053 0.213185 0.245076 0.226143 0.205864 0.235839 0.205878 0.220765 0.224696 0.353745 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.113535 -0.176195 0.076249 0.049617 0.345646 0.180836 -0.012164 -0.004298 -0.101486 -0.175067 -0.049103 -0.020500 0.00000 -8.62787831e-02 -2.44516996e-01 1.53159944e-02 1.57654482e+02 1.90360534e+00 1.19041287e+02 4.02358571e+00 1.52650920e+01 8.49077781e+01 -9.9016 -5.2498 -0.0010 -0.0009 0.0005 3.4314 50.4798 60.6261 101.1643 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 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