Gaussian 09 GINC-KIMIK2098 CBGUSER 000117648 EM64L-G09RevD.01 21-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 96.0856 0 1 AuxInfo=1/0/N:5,1,8,6,7,3,4,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18CC3C3C3CC3C3C3HHHHHHHHHH/rB:s1;s2;s2;s1;s3;s4;s6s7;s1;s1;s3;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4189.inp" -scrdir="/scratch/" chk=000117648.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 000117648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 2 5 9 10 3 4 6 11 7 12 13 14 15 8 16 8 17 18 1.4909 1.5266 1.0973 1.0973 1.395 1.395 1.3948 1.0868 1.3949 1.0869 1.0953 1.0946 1.0953 1.3948 1.0861 1.3949 1.0861 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 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 2 2 2 5 5 9 1 1 3 2 2 6 2 2 7 1 1 1 13 13 14 3 3 8 4 4 8 6 6 7 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 5 9 10 9 10 10 3 4 4 6 11 11 7 12 12 13 14 15 14 15 15 8 16 16 8 17 17 7 18 18 112.3772 109.9553 109.9602 109.3496 109.3514 105.6214 120.0045 120.0025 119.993 120.0083 120.7038 119.2878 119.9945 120.7197 119.2857 111.196 110.1891 111.1996 108.1107 107.9107 108.1152 119.9972 120.0099 119.9929 120.0048 120.0067 119.9885 120.0021 119.9972 120.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 9 10 10 2 2 2 9 9 9 10 10 10 1 1 4 4 1 1 3 3 2 2 11 11 2 2 12 12 3 3 16 16 4 4 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 3 4 3 4 3 4 13 14 15 13 14 15 13 14 15 6 11 6 11 7 12 7 12 8 16 8 16 8 17 8 17 7 18 7 18 6 18 6 18 -90.0032 90.003 32.0485 -147.9452 147.9392 -32.0546 -60.1446 179.9986 60.1339 177.4604 57.6037 -62.261 62.2579 -57.5989 -177.4636 -179.9917 0.1204 0.002 -179.8858 179.9955 -0.1163 0.0017 179.89 -0.0029 -179.9694 179.8865 -0.08 -0.0047 179.9605 -179.8945 0.0707 0.0 -179.9796 179.9665 -0.0131 0.0038 179.9834 -179.9614 0.0182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 108 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2301 LenP2D= 8609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.03D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00414 0.00886 0.01645 0.02000 0.02156 0.02156 0.02156 0.02156 0.02157 0.02160 0.02176 0.04227 0.05120 0.05554 0.05622 0.09403 0.12846 0.14835 0.16000 0.16000 0.16000 0.16000 0.16001 0.16013 0.16298 0.20826 0.22000 0.22050 0.23858 0.24984 0.29044 0.33738 0.33983 0.34091 0.34209 0.34285 0.34727 0.35179 0.35266 0.35266 0.35279 0.35702 0.42161 0.42378 0.46463 0.46480 0.46519 0.49716 RFO step: Lambda=-1.45676516D-07. 1 2 0.00059435 0.00000022 0.00000022 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.87782 2.93363 2.09203 2.09203 2.68178 2.68177 2.67115 2.07415 2.67115 2.07415 2.08847 2.08953 2.08847 2.67263 2.07155 2.67263 2.07155 2.07093 1.96032 1.91722 1.91722 1.90138 1.90138 1.86369 2.10910 2.10910 2.06447 2.11164 2.08248 2.08905 2.11164 2.08249 2.08905 1.93490 1.93657 1.93490 1.88864 1.87821 1.88864 2.09681 2.09226 2.09410 2.09681 2.09226 2.09410 2.08500 2.09909 2.09909 -1.55326 1.55321 0.56582 -2.61090 2.61085 -0.56587 -1.04247 3.14159 1.04246 3.11260 1.01347 -1.08566 1.08565 -1.01348 -3.11261 3.10626 -0.04020 -0.00109 3.13564 -3.10626 0.04020 0.00109 -3.13564 0.00024 3.13684 -3.13647 0.00013 -0.00024 -3.13684 3.13646 -0.00013 0.00062 3.13801 -3.13597 0.00142 -0.00062 -3.13801 3.13597 -0.00142 0.00000 0.00018 -0.00003 -0.00003 0.00008 0.00008 0.00003 0.00000 0.00003 0.00000 -0.00002 -0.00003 -0.00002 0.00005 0.00000 0.00005 0.00000 -0.00001 -0.00009 0.00005 0.00005 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00009 0.00017 -0.00010 -0.00010 0.00001 0.00001 -0.00005 0.00000 -0.00005 0.00000 -0.00006 -0.00003 -0.00006 -0.00005 -0.00002 -0.00005 -0.00002 -0.00002 -0.00021 0.00011 0.00011 -0.00011 -0.00011 0.00021 0.00008 0.00007 -0.00016 0.00008 -0.00019 0.00011 0.00008 -0.00019 0.00011 -0.00015 0.00008 -0.00015 0.00010 0.00003 0.00010 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00009 0.00004 0.00004 0.00018 -0.00018 -0.00001 -0.00038 0.00038 0.00001 0.00008 0.00000 -0.00008 0.00015 0.00007 -0.00001 0.00002 -0.00007 -0.00015 -0.00047 -0.00054 -0.00012 -0.00019 0.00047 0.00054 0.00012 0.00019 0.00007 0.00001 0.00014 0.00008 -0.00006 -0.00001 -0.00014 -0.00008 -0.00001 0.00006 0.00004 0.00012 0.00001 -0.00006 -0.00005 -0.00012 -0.00015 0.00055 -0.00004 -0.00004 0.00018 0.00019 0.00005 0.00001 0.00005 0.00001 -0.00002 -0.00009 -0.00001 0.00016 0.00003 0.00016 0.00003 -0.00002 -0.00043 0.00024 0.00024 -0.00002 -0.00002 0.00002 -0.00004 -0.00004 0.00009 -0.00006 0.00005 0.00000 -0.00006 0.00005 0.00001 -0.00003 -0.00006 -0.00003 0.00002 0.00009 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00007 -0.00003 -0.00003 -0.00014 0.00015 -0.00029 0.00000 0.00001 0.00030 -0.00003 0.00000 0.00004 -0.00004 0.00000 0.00003 -0.00003 0.00001 0.00004 0.00014 0.00001 -0.00013 -0.00027 -0.00015 -0.00001 0.00013 0.00027 -0.00017 0.00003 -0.00003 0.00016 0.00017 -0.00003 0.00003 -0.00016 0.00047 0.00032 0.00027 0.00012 -0.00047 -0.00032 -0.00027 -0.00012 -0.00006 0.00072 -0.00013 -0.00013 0.00019 0.00020 0.00001 0.00001 0.00001 0.00001 -0.00007 -0.00011 -0.00007 0.00010 0.00001 0.00011 0.00001 -0.00004 -0.00064 0.00035 0.00035 -0.00013 -0.00013 0.00023 0.00004 0.00003 -0.00007 0.00002 -0.00013 0.00011 0.00002 -0.00014 0.00012 -0.00018 0.00003 -0.00018 0.00012 0.00011 0.00012 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00004 -0.00003 -0.00030 -0.00038 0.00039 0.00031 0.00005 0.00000 -0.00004 0.00011 0.00007 0.00002 -0.00001 -0.00006 -0.00011 -0.00032 -0.00053 -0.00025 -0.00046 0.00032 0.00053 0.00025 0.00046 -0.00010 0.00004 0.00011 0.00025 0.00010 -0.00003 -0.00011 -0.00024 0.00046 0.00038 0.00032 0.00024 -0.00046 -0.00038 -0.00032 -0.00024 2.87777 2.93434 2.09189 2.09189 2.68197 2.68197 2.67116 2.07416 2.67116 2.07416 2.08840 2.08941 2.08840 2.67274 2.07156 2.67273 2.07156 2.07089 1.95968 1.91757 1.91758 1.90125 1.90125 1.86391 2.10914 2.10913 2.06440 2.11166 2.08235 2.08916 2.11166 2.08235 2.08916 1.93472 1.93660 1.93472 1.88875 1.87832 1.88875 2.09683 2.09224 2.09411 2.09683 2.09224 2.09411 2.08498 2.09910 2.09910 -1.55322 1.55318 0.56552 -2.61128 2.61124 -0.56556 -1.04242 3.14159 1.04242 3.11271 1.01354 -1.08564 1.08564 -1.01354 -3.11271 3.10594 -0.04073 -0.00134 3.13518 -3.10594 0.04073 0.00134 -3.13518 0.00014 3.13688 -3.13636 0.00038 -0.00014 -3.13688 3.13636 -0.00038 0.00108 3.13839 -3.13565 0.00166 -0.00108 -3.13839 3.13565 -0.00166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000029 0.002422 0.000594 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.713505e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 2 5 9 10 3 4 6 11 7 12 13 14 15 8 16 8 17 18 1.5229 1.5524 1.1071 1.1071 1.4191 1.4191 1.4135 1.0976 1.4135 1.0976 1.1052 1.1057 1.1052 1.4143 1.0962 1.4143 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 2 5 5 9 1 1 3 2 2 6 2 2 7 1 1 1 13 13 14 3 3 8 4 4 8 6 6 7 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 5 9 10 9 10 10 3 4 4 6 11 11 7 12 12 13 14 15 14 15 15 8 16 16 8 17 17 7 18 18 112.318 109.8487 109.8487 108.9411 108.941 106.7814 120.8425 120.8426 118.2853 120.9882 119.3173 119.6939 120.9881 119.3177 119.6936 110.8618 110.9572 110.8618 108.2109 107.6134 108.2109 120.1383 119.8778 119.9833 120.1384 119.8776 119.9834 119.4617 120.2689 120.269 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 9 9 10 10 2 2 2 9 9 9 10 10 10 1 1 4 4 1 1 3 3 2 2 11 11 2 2 12 12 3 3 16 16 4 4 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 3 4 3 4 3 4 13 14 15 13 14 15 13 14 15 6 11 6 11 7 12 7 12 8 16 8 16 8 17 8 17 7 18 7 18 6 18 6 -88.9951 88.9923 32.4192 -149.5933 149.5905 -32.422 -59.7289 179.9999 59.7286 178.3389 58.0676 -62.2037 62.2034 -58.0679 -178.3392 177.9754 -2.3034 -0.0624 179.6588 -177.9754 2.3034 0.0624 -179.6588 0.014 179.7277 -179.7062 0.0076 -0.014 -179.7278 179.7062 -0.0076 0.0358 179.7947 -179.6777 0.0812 -0.0358 -179.7947 179.6777 -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 96.0856 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5.026740 6.429382 5.746417 4.346459 0.000000 5.472571 3.950168 3.444892 3.444894 6.202936 2.182591 2.182591 1.095891 5.950953 5.950956 4.348565 4.348563 6.095481 7.282122 6.095474 2.514522 2.514524 0.000000 4.4195765 1.4294718 1.1850322 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2301 LenP2D= 8574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.15D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -310.233864167077 -310.299212586207 -0.065348419131 -310.408547551365 -0.109334965158 -310.407190629894 0.001356921471 -310.410158684425 -0.002968054531 -310.410254288993 -0.000095604568 -310.410259581789 -0.000005292796 -310.410178448639 0.000081133150 -310.410178657058 -0.000000208419 -310.410178653153 0.000000003905 -310.410178686784 -0.000000033630 -310.410178687503 -0.000000000720 -310.410178687634 -0.000000000130 -310.410178687654 -0.000000000020 -310.410178687658 -0.000000000004 -310.410178688 15 3.091625086000e+02 -1.401979532283e+03 4.414147780972e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13745970. IVT= 49986 IEndB= 49986 NGot= 2818572288 MDV= 2805768528 LenX= 2805768528 LenY= 2805758087 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.67665907e-01 3.76438190e-05 5.06117665e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.008325308 -0.000020087 0.007598285 0.011394567 -0.000012709 0.006131273 -0.002705854 0.009407081 -0.001385123 -0.002831470 -0.009407929 -0.001409161 0.005473439 -0.000017023 -0.003152645 -0.005346664 0.010256661 -0.001808961 -0.005306365 -0.010252216 -0.001802035 -0.013806736 -0.000039305 -0.002571728 0.002058324 0.005807791 0.002640588 0.002040419 -0.005767902 0.002608260 0.004965089 0.004899931 0.001525833 0.004956833 -0.004860633 0.001521147 -0.001418968 -0.004816915 -0.003854263 0.007726854 0.000004632 -0.000116303 -0.001419638 0.004823093 -0.003854260 -0.003653047 0.005895100 -0.000500372 -0.003651790 -0.005892211 -0.000496160 -0.006800299 -0.000007360 -0.001074375 0.013806736 0.005228256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -310.414659077031 -310.414670191718 -0.000011114687 -310.414670044850 0.000000146868 -310.414670276012 -0.000000231162 -310.414670296282 -0.000000020270 -310.414670297123 -0.000000000841 -310.414670297161 -0.000000000039 -310.414670297164 -0.000000000003 -310.414670297 8 3.086546110851e+02 -1.391160470481e+03 4.363133198033e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13745178. IVT= 49986 IEndB= 49986 NGot= 2818572288 MDV= 2805768528 LenX= 2805768528 LenY= 2805758087 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 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 -9.909061 -9.901755 -9.901729 -9.900413 -9.898981 -9.898960 -9.897248 -9.883926 -0.771934 -0.707010 -0.667992 -0.647307 -0.565051 -0.540103 -0.513481 -0.452695 -0.411160 -0.404705 -0.377539 -0.369993 -0.363934 -0.346435 -0.323693 -0.305584 -0.303865 -0.286149 -0.285431 -0.220410 -0.212218 -0.032775 -0.030829 0.095280 0.100579 0.104142 0.110967 0.133957 0.139914 0.151378 0.153989 0.166056 0.176162 0.178264 0.187480 0.204691 0.222157 0.229706 0.263079 0.266478 0.274001 0.277580 0.298645 0.303713 0.324220 0.343055 0.361093 0.366289 0.372871 0.379263 0.388109 0.407788 0.416536 0.423098 0.436084 0.458768 0.482886 0.484637 0.506952 0.529451 0.594723 0.615426 0.625574 0.639215 0.665390 0.738552 0.758897 0.882317 0.915271 0.919231 0.936854 0.976578 1.033763 1.033817 1.081827 1.089490 1.109483 1.119300 1.119508 1.160664 1.222823 1.315919 1.339914 1.488033 22.307834 22.525748 22.557701 22.589332 22.647341 22.667707 22.676494 22.781031 15.956146 15.956540 15.955664 15.956371 15.954337 15.956090 15.957724 15.957855 1.475974 1.442833 1.602248 1.535317 1.419734 1.429913 1.387479 1.003071 1.145746 1.267323 1.112086 1.187815 1.165509 1.162883 1.136851 1.042706 1.180935 1.258138 1.393510 1.130550 1.195957 1.365195 1.418392 1.451500 1.126236 1.163866 0.981205 1.086123 1.125195 1.310293 1.087394 1.166161 0.966117 0.995809 1.433485 1.292595 0.775348 0.997161 1.125546 1.305731 1.146229 1.310051 1.270822 1.317898 1.316446 1.340399 1.973682 1.763845 1.919230 1.903974 1.508723 1.613662 1.773260 1.943960 2.104706 2.502202 2.012496 1.707772 1.698629 1.943921 2.010952 2.201705 2.032378 3.252700 1.830741 2.866244 2.267110 2.917896 2.958035 2.987789 3.024521 3.023561 3.063586 3.054852 2.440836 2.633618 2.649398 2.541084 2.706750 2.534639 2.625486 2.663156 2.634098 2.903837 57.409493 57.412264 57.406535 57.402125 57.393128 57.381630 57.395604 57.381666 3.086546110851D+02 PT213.100S 2017-08-21T10:57:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C H H H H H H H H H H -0.540987 0.521944 -0.423462 -0.423498 -0.681839 -0.229332 -0.229331 -0.248711 0.211240 0.211222 0.238973 0.238977 0.224367 0.218411 0.224374 0.228369 0.228342 0.230941 0.00000 -9.89896 -9.89725 -9.88393 -0.77193 -0.70701 -0.66799 -0.64731 -0.56505 -0.54010 -0.51348 -0.45270 -0.41116 -0.40471 -0.37754 -0.36999 -0.36393 -0.34643 -0.32369 -0.30558 -0.30386 -0.28615 -0.28543 -0.22041 -0.21222 -0.03278 -0.03083 0.09528 0.10058 0.10414 0.11097 0.13396 0.13991 0.15138 0.15399 0.16606 0.17616 0.17826 0.18748 0.20469 0.22216 0.22971 0.26308 0.26648 0.27400 0.27758 0.29864 0.30371 0.32422 0.34306 0.36109 0.36629 0.37287 0.37926 0.38811 0.40779 0.41654 0.42310 0.43608 0.45877 0.48289 0.48464 0.50695 0.52945 0.59472 0.61543 0.62557 0.63921 0.66539 0.73855 0.75890 0.88232 0.91527 0.91923 0.93685 0.97658 1.03376 1.03382 1.08183 1.08949 1.10948 1.11930 1.11951 1.16066 1.22282 1.31592 1.33991 1.48803 22.30783 22.52575 22.55770 22.58933 22.64734 22.66771 22.67649 22.78103 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 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 -9.90906 -9.90176 -9.90173 -9.90041 -9.89898 -9.89896 -9.89725 -9.88393 -0.77193 -0.70701 -0.66799 -0.64731 -0.56505 -0.54010 -0.51348 -0.45270 -0.41116 -0.40471 -0.37754 -0.36999 -0.36393 -0.34643 -0.32369 -0.30558 -0.30386 -0.28615 -0.28543 -0.22041 -0.21222 -0.03278 -0.03083 0.09528 0.10058 0.10414 0.11097 0.13396 0.13991 0.15138 0.15399 0.16606 0.17616 0.17826 0.18748 0.20469 0.22216 0.22971 0.26308 0.26648 0.27400 0.27758 0.29864 0.30371 0.32422 0.34306 0.36109 0.36629 0.37287 0.37926 0.38811 0.40779 0.41654 0.42310 0.43608 0.45877 0.48289 0.48464 0.50695 0.52945 0.59472 0.61543 0.62557 0.63921 0.66539 0.73855 0.75890 0.88232 0.91527 0.91923 0.93685 0.97658 1.03376 1.03382 1.08183 1.08949 1.10948 1.11930 1.11951 1.16066 1.22282 1.31592 1.33991 1.48803 22.30783 22.52575 22.55770 22.58933 22.64734 22.66771 22.67649 22.78103 0.00264 -0.00065 0.00000 -0.00056 -0.00001 -0.00375 0.60045 -0.00176 -0.03026 -0.07995 0.00000 -0.04154 0.05966 0.00000 -0.04834 -0.02215 0.00000 -0.00023 0.00933 0.00000 0.00000 -0.01336 0.00600 -0.00375 0.00000 0.00000 -0.01045 0.00000 -0.00040 0.00000 0.00073 -0.02455 0.00356 -0.04999 0.05542 0.00285 0.00000 0.00000 0.02330 0.00000 0.00000 -0.01974 0.01177 0.01220 0.00000 0.00786 0.00000 -0.01159 -0.00300 0.00000 -0.01676 -0.00886 0.00000 0.00000 -0.02216 0.00000 -0.01738 0.04805 0.00000 0.02379 0.00586 0.00000 -0.02605 -0.04481 0.00000 0.01010 0.01235 0.00000 0.00105 0.00325 0.00000 0.01245 0.00000 0.00000 0.01215 -0.07175 0.01819 0.00000 0.06347 0.08969 0.00001 0.05674 0.00000 -0.01211 -0.02216 -0.00442 -0.00001 0.00000 -0.01710 0.00000 0.04195 0.02129 -0.35941 0.66287 0.00001 -0.38145 -1.02134 -1.16040 -0.00001 -0.01813 0.00200 -0.00043 0.00000 -0.00038 -0.00001 -0.00263 0.43388 -0.00120 -0.03796 -0.10031 0.00000 -0.05228 0.07549 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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 H 1S 2S 10 H 1S 2S 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|10 H 1S|2S|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 1.17427 0.81424 0.72230 0.68152 0.85899 0.93305 0.87979 0.09807 0.23201 0.13414 1.17444 0.81402 0.75982 0.38455 0.89945 0.91420 0.75390 -0.14433 -0.23149 0.18465 1.17440 0.81407 0.75224 0.54701 0.91317 0.92567 0.77035 0.09300 0.16117 0.25276 1.17440 0.81407 0.75224 0.54701 0.91317 0.92567 0.77035 0.09301 0.16116 0.25276 1.17428 0.81438 0.72746 0.67704 0.90032 0.92331 0.87130 0.19396 0.24072 0.14841 1.17443 0.81416 0.75623 0.51584 0.91222 0.93064 0.75854 0.02773 0.09328 0.23995 1.17443 0.81416 0.75623 0.51584 0.91222 0.93064 0.75854 0.02771 0.09329 0.23995 1.17442 0.81419 0.75471 0.52982 0.92887 0.90833 0.76616 0.14938 -0.02762 0.24586 0.51364 0.27833 0.51364 0.27833 0.51635 0.25412 0.51635 0.25412 0.51067 0.26698 0.51135 0.27325 0.51067 0.26698 0.51641 0.26099 0.51641 0.26099 0.51612 0.25771 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C H H H H H H H H H H -0.528362 0.490792 -0.403840 -0.403838 -0.671185 -0.223022 -0.223022 -0.244122 0.208029 0.208030 0.229537 0.229538 0.222344 0.215401 0.222345 0.222603 0.222603 0.226170 0.00000 1.75767939e-01 3.33037123e-06 -4.83542602e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4468 0.0000 -0.0123 0.4469 -44.0001 -43.8767 -52.5439 0.0000 1.8290 -0.0001 2.8068 2.9302 -5.7370 0.0000 1.8290 -0.0001 -23.0097 -0.0024 2.3468 -7.9046 -0.0008 -1.4567 -0.5001 -0.0007 0.9256 0.0001 -957.4876 -292.7739 -127.9634 -0.0081 20.1191 -0.0083 0.0010 1.5291 0.0012 -209.0804 -198.6927 -79.0370 0.0002 4.6920 -0.0031 0 -310.4146703 8.942E-9 5.759E-5 2.0867569,2.1785389,-4.2652958,0.0000254,1.3598188,-0.0000816 C01 [X(C8H10)] 0.1757679 0.0000033 -0.0048354 @ -0.000132049 -0.000000068 0.000266616 0.000109040 0.000001455 -0.000034743 -0.000016130 0.000075737 -0.000016145 -0.000018291 -0.000077064 -0.000016514 0.000114013 -0.000000024 -0.000192430 -0.000005021 0.000036662 0.000007755 -0.000003609 -0.000037817 0.000008035 -0.000063278 0.000000895 -0.000019177 0.000019917 -0.000030471 -0.000026641 0.000019959 0.000030328 -0.000026577 0.000002492 -0.000008356 0.000010381 0.000002967 0.000008579 0.000010445 -0.000001096 0.000013204 0.000023843 -0.000031505 0.000000001 -0.000005461 -0.000001079 -0.000013138 0.000023829 -0.000004317 0.000002844 -0.000000293 -0.000004479 -0.000002706 -0.000000292 0.000012465 -0.000000062 -0.000012629 96.0856 AuxInfo=1/0/N:5,1,8,6,7,3,4,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18CC3C3C3CC3C3C3HHHHHHHHHH/rB:s1;s2;s2;s1;s3;s4;s6s7;s1;s1;s3;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000117648 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:5,1,8,6,7,3,4,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18CC3C3C3CC3C3C3HHHHHHHHHH/rB:s1;s2;s2;s1;s3;s4;s6s7;s1;s1;s3;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4861.inp" -scrdir="/scratch/" chk=000117648-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 000117648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 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 (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| 0.000269 0.000058 0.002704 0.000874 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.156388e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 335.7778695574 100 232 100 29 29 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:5,1,8,6,7,3,4,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18CC3C3C3CC3C3C3HHHHHHHHHH/rB:s1;s2;s2;s1;s3;s4;s6s7;s1;s1;s3;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.522879 0.000000 2.559119 1.419137 0.000000 2.559119 1.419134 2.436504 0.000000 1.552408 2.554343 3.398684 3.398659 0.000000 3.862113 2.465270 1.413512 2.819627 4.632555 0.000000 3.862114 2.465268 2.819627 1.413513 4.632537 2.442959 0.000000 4.376706 2.854281 2.450658 2.450658 5.145584 1.414295 1.414294 0.000000 1.107053 2.165544 2.706373 3.413932 2.179733 4.098075 4.597410 4.874874 0.000000 1.107052 2.165544 3.413925 2.706386 2.179733 4.597405 4.098087 4.874877 1.777308 0.000000 2.760034 2.178083 1.097594 3.432399 3.469744 2.177111 3.917204 3.442679 2.503415 3.739282 0.000000 2.760041 2.178084 3.432402 1.097595 3.469708 3.917205 2.177109 3.442678 3.739304 2.503447 4.340917 0.000000 2.203026 2.820714 3.827355 3.209695 1.105171 4.855640 4.383973 5.090848 3.104718 2.543400 4.149949 3.078686 0.000000 2.204659 3.513126 4.356384 4.356367 1.105730 5.658042 5.658029 6.213406 2.518384 2.518385 4.273059 4.273036 1.791045 0.000000 2.203027 2.820712 3.209728 3.827320 1.105171 4.383994 4.855609 5.090842 2.543403 3.104718 3.078747 4.149900 1.783811 1.791045 0.000000 4.735871 3.454532 2.177957 3.915823 5.438885 1.096218 3.438010 2.179797 4.799631 5.546303 2.503307 5.013398 5.746461 6.429403 5.026778 0.000000 4.735870 3.454529 3.915821 2.177957 5.438857 3.438011 1.096217 2.179797 5.546310 4.799644 5.013396 2.503301 5.026739 6.429382 5.746417 4.346460 0.000000 5.472572 3.950168 3.444893 3.444893 6.202936 2.182592 2.182591 1.095891 5.950953 5.950956 4.348566 4.348563 6.095481 7.282122 6.095474 2.514523 2.514524 0.000000 C8H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:5,1,8,6,7,3,4,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18CC3C3C3CC3C3C3HHHHHHHHHH/rB:s1;s2;s2;s1;s3;s4;s6s7;s1;s1;s3;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 4.4195765 1.4294718 1.1850322 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= 2346 NPrTT= 11826 LenC2= 2301 LenP2D= 8574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.15D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -310.254377125826 -310.313872052838 -0.059494927012 -310.413813376923 -0.099941324085 -310.413045439237 0.000767937686 -310.414620561100 -0.001575121863 -310.414700090104 -0.000079529004 -310.414704907500 -0.000004817396 -310.414670373026 0.000034534474 -310.414670526209 -0.000000153183 -310.414670523173 0.000000003036 -310.414670550526 -0.000000027353 -310.414670551073 -0.000000000547 -310.414670551154 -0.000000000081 -310.414670551169 -0.000000000015 -310.414670551171 -0.000000000002 -310.414670551 15 3.086546115854e+02 -1.391160474597e+03 4.363133229030e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13745146. IVT= 49954 IEndB= 49954 NGot= 939524096 MDV= 926720368 LenX= 926720368 LenY= 926709927 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= 5050 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13742284. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.61D-15 1.75D-09 XBig12= 1.77D+02 8.83D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.61D-15 1.75D-09 XBig12= 3.79D+01 1.34D+00. 54 vectors produced by pass 2 Test12= 3.61D-15 1.75D-09 XBig12= 1.61D-01 7.22D-02. 54 vectors produced by pass 3 Test12= 3.61D-15 1.75D-09 XBig12= 2.20D-05 1.18D-03. 25 vectors produced by pass 4 Test12= 3.61D-15 1.75D-09 XBig12= 4.20D-09 9.71D-06. 4 vectors produced by pass 5 Test12= 3.61D-15 1.75D-09 XBig12= 1.58D-13 4.56D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 245 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.070 0.000 87.307 -7.325 0.000 47.757 185.273 0.000 177.249 -21.984 0.000 71.787 (Enter /mnt/data/applications/G09/g09/l716.exe) PT357.100S 2017-08-21T10:59:43.000+02:00 -9.90906 -9.90176 -9.90173 -9.90041 -9.89898 -9.89896 -9.89725 -9.88393 -0.77193 -0.70701 -0.66799 -0.64731 -0.56505 -0.54010 -0.51348 -0.45270 -0.41116 -0.40471 -0.37754 -0.36999 -0.36393 -0.34643 -0.32369 -0.30558 -0.30386 -0.28615 -0.28543 -0.22041 -0.21222 -0.03278 -0.03083 0.09528 0.10058 0.10414 0.11097 0.13396 0.13991 0.15138 0.15399 0.16606 0.17616 0.17826 0.18748 0.20469 0.22216 0.22971 0.26308 0.26648 0.27400 0.27758 0.29864 0.30371 0.32422 0.34306 0.36109 0.36629 0.37287 0.37926 0.38811 0.40779 0.41654 0.42310 0.43608 0.45877 0.48289 0.48464 0.50695 0.52945 0.59472 0.61543 0.62557 0.63921 0.66539 0.73855 0.75890 0.88232 0.91527 0.91923 0.93685 0.97658 1.03376 1.03382 1.08183 1.08949 1.10948 1.11930 1.11951 1.16066 1.22282 1.31592 1.33991 1.48803 22.30783 22.52575 22.55770 22.58933 22.64734 22.66771 22.67649 22.78103 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C H H H H H H H H H H -0.528361 0.490791 -0.403841 -0.403839 -0.671184 -0.223022 -0.223022 -0.244123 0.208029 0.208030 0.229538 0.229538 0.222344 0.215401 0.222344 0.222603 0.222603 0.226171 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C -0.112302 0.490791 -0.174303 -0.174301 -0.011094 -0.000419 -0.000420 -0.017953 0.00000 1.75773191e-01 1.30436667e-06 4.51777950e-03 1.06069989e+02 -1.32341115e-05 8.73074078e+01 -7.32496625e+00 -1.36472550e-04 4.77567585e+01 -15.8168 -0.0005 -0.0003 0.0005 15.0303 23.5783 47.9534 133.4222 216.6413 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.2142 133.3977 216.6283 301.5402 348.4332 403.7452 489.0026 554.5910 617.3086 704.8075 754.7758 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