Gaussian 09 GINC-KIMIK2133 CBGUSER 000069569 EM64L-G09RevD.01 3-Jun-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 231.0851095999999 0 1 AuxInfo=1/0/N:13,14,11,12,10,9,15,16,1,2,3,8,5,6,7,4/E:(1,2)(3,4)(9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1,15.1/rA:20FFFOO1O1O1NC3C3C3C3C3C3C3CHHHH/rB:;;;;;;s6s7;s4;s8;s9;s9;s10s11;s10s12;s4s5;s1s2s3s15;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14632.inp" -scrdir="/scratch/" chk=000069569.chk nprocshared=8 mem=31GB #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 000069569 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 4 5 6 7 8 9 9 10 10 11 11 12 12 13 14 15 16 16 16 9 15 15 8 8 10 11 12 13 14 13 17 14 18 19 20 16 1.3567 1.3569 1.3568 1.3611 1.4038 1.2237 1.2547 1.2548 1.4199 1.395 1.3949 1.3948 1.3949 1.3948 1.0866 1.395 1.0867 1.0871 1.087 1.4953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 7 4 4 11 8 8 13 9 9 13 9 9 14 10 10 11 10 10 12 4 4 5 1 1 1 2 2 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 15 7 10 10 11 12 12 13 14 14 13 17 17 14 18 18 11 19 19 12 20 20 5 16 16 2 3 15 3 15 15 114.1015 122.0285 118.9874 118.9841 119.9758 120.0262 119.9981 120.0488 119.9488 120.0024 120.0043 120.3462 119.6495 119.9935 120.3492 119.6573 119.9997 122.018 117.9824 120.002 122.0422 117.9557 125.7669 110.0516 124.1813 106.8895 106.879 112.0761 106.9258 111.8329 111.8984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 6 6 7 7 4 4 12 12 4 4 11 11 8 8 14 14 8 8 13 13 9 9 17 17 9 9 18 18 4 4 4 5 5 5 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 9 9 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 16 11 12 5 16 13 14 13 14 13 17 13 17 14 18 14 18 11 19 11 19 12 20 12 20 10 19 10 19 10 20 10 20 1 2 3 1 2 3 89.9947 -90.0198 -0.1483 179.9952 -0.0005 179.9572 179.9699 -0.0724 179.9918 0.019 0.0063 -179.9665 -179.9855 -0.0233 0.0 179.9623 179.9577 -0.039 0.0 -179.9967 -179.9514 0.0362 0.0063 179.9939 -0.0063 179.9905 179.9667 -0.0364 -0.0063 -179.9944 -179.9688 0.0431 0.0062 -120.0086 120.0535 -179.853 60.1322 -59.8057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 120 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 20 20 20 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= 5460 NPrTT= 29268 LenC2= 4679 LenP2D= 16089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.90D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00827 0.01428 0.01637 0.01944 0.02142 0.02155 0.02156 0.02156 0.02156 0.02157 0.02170 0.02202 0.02419 0.04038 0.09715 0.10628 0.11516 0.13234 0.15979 0.16000 0.16000 0.16609 0.21554 0.22002 0.23307 0.24850 0.24959 0.24970 0.25000 0.25000 0.25001 0.25222 0.25755 0.28377 0.32513 0.34264 0.35158 0.35199 0.35203 0.35330 0.42375 0.42393 0.43276 0.44893 0.46471 0.46481 0.46820 0.48110 0.50653 0.53208 0.53649 0.74519 0.81498 0.93031 RFO step: Lambda=-8.30448517D-08. 1 2 0.00025772 0.00000007 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2.64142 2.66074 2.66062 2.72096 2.62749 2.33528 2.43714 2.43714 2.81177 2.66061 2.66060 2.66793 2.66793 2.66153 2.06648 2.66154 2.06648 2.06490 2.06490 2.93609 2.06662 2.17174 2.05572 2.05572 2.06828 2.06818 2.14490 2.07247 2.07246 2.13825 2.06996 2.09873 2.11448 2.06996 2.09871 2.11450 2.07165 2.08749 2.12405 2.07165 2.08749 2.12404 2.22182 1.91192 2.14945 1.88061 1.88061 1.99887 1.88086 1.90958 1.90968 1.60118 -1.60337 -0.00020 3.14121 -0.00031 -3.14112 3.14099 0.00019 3.07955 -0.05628 0.00385 -3.13198 -3.07953 0.05627 -0.00383 3.13197 3.14134 -0.00049 -0.00107 3.14028 -3.14133 0.00051 0.00109 -3.14026 -0.00133 3.14051 3.13444 -0.00691 0.00130 -3.14054 -3.13445 0.00690 0.00251 -2.11057 2.11568 -3.13925 1.03085 -1.02608 0.00011 0.00000 0.00000 0.00007 0.00009 0.00006 0.00003 0.00003 0.00008 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00007 0.00013 0.00004 0.00001 0.00001 -0.00004 0.00004 0.00004 0.00002 0.00002 0.00000 0.00002 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 0.00008 -0.00004 -0.00004 0.00004 0.00004 -0.00009 0.00004 0.00004 -0.00008 0.00004 0.00003 -0.00007 0.00004 0.00003 -0.00007 0.00004 0.00006 -0.00010 0.00004 0.00006 -0.00010 -0.00005 0.00001 0.00005 0.00003 0.00002 -0.00006 0.00005 -0.00002 -0.00002 0.00001 -0.00005 0.00006 -0.00007 -0.00007 -0.00006 0.00006 0.00007 -0.00001 -0.00001 0.00004 0.00005 0.00001 0.00001 -0.00004 -0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00008 0.00009 0.00005 -0.00005 -0.00003 -0.00007 0.00018 0.00001 0.00001 0.00021 0.00010 0.00004 0.00003 0.00003 0.00023 -0.00002 -0.00002 0.00000 -0.00001 0.00004 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00013 -0.00017 -0.00019 0.00010 0.00009 0.00003 0.00000 -0.00004 0.00005 0.00005 -0.00010 0.00001 0.00006 -0.00007 0.00001 0.00005 -0.00007 0.00006 0.00004 -0.00010 0.00006 0.00004 -0.00010 -0.00011 0.00005 0.00006 -0.00004 -0.00004 0.00009 -0.00007 0.00002 0.00003 -0.00032 -0.00040 -0.00005 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00016 -0.00014 -0.00007 -0.00005 0.00015 0.00013 0.00007 0.00004 -0.00007 0.00000 -0.00006 0.00000 0.00007 0.00000 0.00006 0.00000 0.00006 0.00000 0.00004 -0.00002 -0.00006 0.00000 -0.00004 0.00003 0.00020 0.00018 0.00024 0.00024 0.00021 0.00027 0.00022 -0.00001 -0.00002 0.00013 0.00023 0.00008 0.00004 0.00004 0.00019 0.00002 0.00002 0.00002 0.00002 0.00004 0.00002 0.00004 0.00002 0.00000 0.00001 0.00013 -0.00017 -0.00011 0.00006 0.00005 0.00008 0.00004 -0.00013 0.00009 0.00009 -0.00018 0.00005 0.00009 -0.00014 0.00005 0.00008 -0.00013 0.00010 0.00010 -0.00020 0.00010 0.00010 -0.00020 -0.00016 0.00006 0.00010 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00031 -0.00046 0.00001 -0.00009 -0.00006 -0.00005 0.00009 0.00010 -0.00017 -0.00015 -0.00002 0.00000 0.00017 0.00014 0.00002 0.00000 -0.00006 -0.00001 -0.00006 -0.00001 0.00005 0.00001 0.00006 0.00001 0.00004 -0.00001 0.00002 -0.00003 -0.00004 0.00001 -0.00001 0.00004 0.00028 0.00027 0.00029 0.00019 0.00018 0.00020 2.64164 2.66073 2.66060 2.72109 2.62772 2.33536 2.43718 2.43718 2.81196 2.66063 2.66062 2.66795 2.66795 2.66158 2.06649 2.66158 2.06649 2.06491 2.06490 2.93622 2.06645 2.17163 2.05578 2.05577 2.06836 2.06823 2.14477 2.07257 2.07255 2.13807 2.07001 2.09882 2.11434 2.07001 2.09879 2.11437 2.07175 2.08759 2.12385 2.07175 2.08760 2.12384 2.22166 1.91198 2.14955 1.88059 1.88060 1.99890 1.88083 1.90958 1.90969 1.60086 -1.60383 -0.00019 3.14113 -0.00037 -3.14117 3.14108 0.00028 3.07938 -0.05643 0.00383 -3.13198 -3.07936 0.05641 -0.00381 3.13196 3.14129 -0.00050 -0.00113 3.14027 -3.14127 0.00052 0.00115 -3.14025 -0.00129 3.14050 3.13446 -0.00694 0.00126 -3.14053 -3.13446 0.00693 0.00279 -2.11030 2.11597 -3.13907 1.03103 -1.02589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000024 0.001146 0.000258 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.563755e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 4 5 6 7 8 9 9 10 10 11 11 12 12 13 14 15 16 16 16 9 15 15 8 8 10 11 12 13 14 13 17 14 18 19 20 16 1.3978 1.408 1.4079 1.4399 1.3904 1.2358 1.2897 1.2897 1.4879 1.4079 1.4079 1.4118 1.4118 1.4084 1.0935 1.4084 1.0935 1.0927 1.0927 1.5537 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 6 6 7 4 4 11 8 8 13 9 9 13 9 9 14 10 10 11 10 10 12 4 4 5 1 1 1 2 2 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 15 7 10 10 11 12 12 13 14 14 13 17 17 14 18 18 11 19 19 12 20 20 5 16 16 2 3 15 3 15 15 118.4085 124.4315 117.7841 117.7843 118.5036 118.4982 122.8936 118.744 118.7432 122.5127 118.6 120.2484 121.1508 118.6 120.247 121.1521 118.6967 119.6043 121.699 118.6966 119.6046 121.6988 127.3008 109.5449 123.1543 107.7508 107.7513 114.527 107.7652 109.4108 109.4165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 9 9 6 6 7 7 4 4 12 12 4 4 11 11 8 8 14 14 8 8 13 13 9 9 17 17 9 9 18 18 4 4 4 5 5 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 9 9 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 11 12 5 16 13 14 13 14 13 17 13 17 14 18 14 18 11 19 11 19 12 20 12 20 10 19 10 19 10 20 10 20 1 2 3 1 2 91.7406 -91.8665 -0.0112 179.9783 -0.018 -179.9726 179.9654 0.0107 176.445 -3.2247 0.2205 -179.4492 -176.4441 3.2239 -0.2194 179.4486 179.9858 -0.0281 -0.0614 179.9248 -179.9847 0.0292 0.0624 -179.9236 -0.0764 179.9378 179.5901 -0.3957 0.0743 -179.9399 -179.5906 0.3952 0.144 -120.9267 121.2197 -179.8659 59.0634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13099 0.86123 1.03290 0.89652 1.41556 1.40906 1.10742 0.47985 0.49222 0.29099 1.13100 0.86124 1.03256 0.90137 1.33592 1.21643 1.37729 0.43871 0.36096 0.46625 1.13100 0.86124 1.03257 0.90135 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0.15903 0.08081 1.17464 0.81390 0.82850 0.22152 0.91161 0.72927 0.73684 0.10853 0.06696 0.07726 0.51308 0.22205 0.51306 0.22210 0.50872 0.19455 0.50872 0.19445 2.0965 -0.0027 -1.4931 2.5738 -123.3322 -81.6709 -93.9243 -0.0007 2.2012 -0.0274 -23.6897 17.9716 5.7182 -0.0007 2.2012 -0.0274 144.1245 -0.0115 -0.4263 9.1119 -0.0002 -15.1068 -6.8624 -0.0017 -4.1232 -0.0179 -6027.6156 -420.4733 -289.6640 0.0726 75.5056 0.0056 -0.0418 -9.5519 0.0168 -971.8465 -887.2229 -128.5160 -0.0088 1.9990 -0.0317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.0851095999999 AuxInfo=1/0/N:13,14,11,12,10,9,15,16,1,2,3,8,5,6,7,4/E:(1,2)(3,4)(9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1,15.1/rA:20FFFOO1O1O1NC3C3C3C3C3C3C3CHHHH/rB:;;;;;;s6s7;s4;s8;s9;s9;s10s11;s10s12;s4s5;s1s2s3s15;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.266341 0.000000 2.266299 2.274748 0.000000 2.599408 3.384243 3.386515 0.000000 3.635075 2.949187 2.947359 2.354332 0.000000 8.929539 9.510672 9.235907 6.390304 7.038762 0.000000 8.929951 9.233537 9.512580 6.390271 7.039684 2.281986 0.000000 8.256757 8.713991 8.716148 5.686474 6.380669 1.289681 1.289681 0.000000 4.030221 4.635219 4.637425 1.439867 2.838500 4.981823 4.981818 4.248223 0.000000 6.773276 7.263495 7.265667 4.198731 5.017151 2.380376 2.380379 1.487923 2.760300 0.000000 4.856530 5.661686 5.143106 2.447519 3.515125 4.177549 4.805840 3.783119 1.407933 2.426196 0.000000 4.857386 5.140426 5.663343 2.447448 3.517023 4.805838 4.177538 3.783114 1.407930 2.426197 2.473381 0.000000 6.221102 6.928660 6.511805 3.731262 4.591230 2.769725 3.649776 2.495500 2.421649 1.411808 1.408422 2.847277 0.000000 6.221770 6.509258 6.930429 3.731216 4.592697 3.649768 2.769713 2.495491 2.421649 1.411809 2.847277 1.408424 2.475692 0.000000 2.484130 2.418793 2.418830 1.390408 1.235778 7.192126 7.192540 6.508110 2.431332 5.048339 3.287754 3.288689 4.559557 4.560239 0.000000 1.397781 1.408002 1.407940 2.406802 2.457905 8.645737 8.645838 7.971708 3.767186 6.492716 4.597382 4.597571 5.949562 5.949713 1.553713 0.000000 4.669391 5.665455 4.715565 2.666000 3.630892 4.853683 5.785446 4.676721 2.174686 3.429357 1.093533 3.455496 2.184694 3.940504 3.334259 4.440622 0.000000 4.670929 4.712506 5.666597 2.665861 3.634106 5.785453 4.853687 4.676728 2.174669 3.429367 3.455487 1.093534 3.940503 2.184710 3.335857 4.440941 4.344096 0.000000 7.011104 7.805268 7.147730 4.631938 5.378868 2.423050 3.970629 2.690606 3.427551 2.170572 2.189744 3.939492 1.092699 3.453784 5.399557 6.745896 2.548280 5.032876 0.000000 7.012136 7.145020 7.806778 4.631869 5.381066 3.970618 2.423034 2.690595 3.427547 2.170576 3.939491 2.189742 3.453784 1.092697 5.400565 6.746126 5.032875 2.548300 4.336014 0.000000 1.7481314 0.1901749 0.1847906 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= 161 161 161 161 161 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 5460 NPrTT= 29268 LenC2= 4630 LenP2D= 15840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.70D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 160 160 160 160 160 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -960.827548940998 -960.953424079960 -0.125875138961 -961.072628490404 -0.119204410444 -959.724118494022 1.348509996382 -961.107982639352 -1.383864145330 -961.245667655672 -0.137685016321 -961.254426363418 -0.008758707746 -961.255889976570 -0.001463613152 -961.256041355809 -0.000151379239 -961.256183149844 -0.000141794034 -961.256190770834 -0.000007620990 -961.256116856042 0.000073914791 -961.256116312220 0.000000543823 -961.256117128829 -0.000000816610 -961.256117162889 -0.000000034059 -961.256117205091 -0.000000042202 -961.256117207983 -0.000000002892 -961.256117208055 -0.000000000072 -961.256117208245 -0.000000000190 -961.256117208254 -0.000000000009 -961.256117208 20 9.584951253817e+02 -4.433415743040e+03 1.428023885767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289240. IVT= 105614 IEndB= 105614 NGot= 4160749568 MDV= 4059873649 LenX= 4059873649 LenY= 4059844984 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.24833057e-01 -1.07091661e-03 -5.87425931e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 9 9 9 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 0.005746288 -0.000067676 -0.042881510 0.014225345 -0.037433904 0.019761260 0.014155499 0.037445170 0.019668224 0.044318785 -0.000166228 -0.000898776 -0.006353236 -0.000058218 0.018251552 -0.017163514 0.048066399 0.002948320 -0.017098173 -0.047929051 0.003004050 -0.006441601 -0.000007664 0.001213150 -0.044383760 0.000132314 0.002753794 0.026084161 -0.000242466 -0.004517286 0.002436838 0.008804467 -0.001012694 0.002354775 -0.008850472 -0.000989153 0.001621123 0.016918694 -0.001180231 0.001929947 -0.016848077 -0.001174112 -0.013647492 0.000319310 -0.005712618 -0.001853264 -0.000114307 -0.010498681 0.003667545 0.004097789 -0.000600613 0.003640761 -0.004082239 -0.000581127 -0.006594813 0.000794214 0.001220547 -0.006645214 -0.000778054 0.001225906 0.048066399 0.017010470 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -961.277785498242 -961.277833525342 -0.000048027099 -961.277830211141 0.000003314201 -961.277834149707 -0.000003938567 -961.277834042371 0.000000107336 -961.277834159196 -0.000000116825 -961.277834231560 -0.000000072363 -961.277834231866 -0.000000000307 -961.277834231939 -0.000000000073 -961.277834231931 0.000000000008 -961.277834232 10 9.572818558933e+02 -4.377893478474e+03 1.401229381040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289240. IVT= 105614 IEndB= 105614 NGot= 4160749568 MDV= 4059873649 LenX= 4059873649 LenY= 4059844984 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= 14196 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.341008 -24.338974 -24.338970 -18.881490 -18.835922 -18.820685 -18.820675 -14.231679 -10.195051 -10.106733 -10.030772 -10.003912 -9.969982 -9.969946 -9.969465 -9.969457 -1.229290 -1.151756 -1.149185 -1.130656 -1.086476 -1.015564 -0.975756 -0.850497 -0.779749 -0.742918 -0.732510 -0.674666 -0.618901 -0.617769 -0.578152 -0.560804 -0.555328 -0.545646 -0.515798 -0.494111 -0.489290 -0.476555 -0.457744 -0.453082 -0.442205 -0.437605 -0.436261 -0.421877 -0.421265 -0.413873 -0.397397 -0.390925 -0.386049 -0.377130 -0.372215 -0.368216 -0.329444 -0.301863 -0.292017 -0.283939 -0.282956 -0.276278 -0.258312 -0.159472 -0.131890 -0.096224 -0.077618 -0.010791 0.014357 0.025540 0.034505 0.045585 0.050270 0.075621 0.099276 0.102128 0.114293 0.123007 0.134382 0.155797 0.166755 0.183674 0.187226 0.207159 0.216456 0.226172 0.230142 0.243580 0.276329 0.283188 0.287481 0.292388 0.297341 0.306436 0.321034 0.325738 0.330636 0.332721 0.358190 0.361580 0.377571 0.388398 0.404401 0.415742 0.428770 0.436632 0.437076 0.466353 0.503327 0.518603 0.528827 0.556613 0.571226 0.583695 0.603194 0.605361 0.629584 0.648524 0.656402 0.656816 0.677503 0.681772 0.714212 0.720901 0.728982 0.785195 0.796031 0.796662 0.812005 0.831483 0.850656 0.864917 0.873142 0.887507 0.914324 0.945301 0.954218 0.998680 1.003002 1.012072 1.024412 1.056596 1.137330 1.151558 1.188705 1.201054 1.291148 1.343764 1.409657 1.521316 1.615870 1.688457 1.724805 1.750730 1.823993 2.097820 22.164337 22.234719 22.374704 22.457255 22.516464 22.563347 22.641583 22.711140 31.321199 41.425844 41.458950 41.476030 41.535262 52.863764 52.890785 53.004919 37.166411 37.166289 37.167406 29.114595 29.116385 29.115829 29.117620 22.046786 15.965328 15.956564 15.956608 15.954800 15.952529 15.956333 15.954038 15.954819 3.279998 3.862301 3.866056 2.500079 2.543960 2.832397 2.818734 1.603800 1.920345 1.642343 2.209438 2.340735 1.511995 2.503095 2.148931 1.692117 2.699414 2.552543 2.393831 1.637945 1.705892 2.415859 2.320079 1.351452 1.797822 2.185767 1.461588 3.052517 3.079228 2.190651 3.097919 3.246878 2.247788 3.523770 1.576977 2.034559 2.384231 2.437946 1.756121 1.880866 1.686702 2.391708 2.592208 2.456153 2.573597 1.430506 1.964215 3.178743 4.257329 2.594322 2.769886 2.208024 3.390893 2.301589 1.795465 1.359981 2.365186 1.557789 2.197442 2.267362 1.602093 2.234970 1.600095 2.566203 2.338471 1.369801 1.595428 1.608644 1.649517 1.435396 1.684395 1.846850 1.451816 1.733209 1.641465 1.822679 1.547534 1.836293 2.526326 1.626222 2.303997 1.792415 1.715702 2.196688 2.766911 1.793593 2.037061 2.574823 2.050905 2.641904 2.281175 2.938534 2.815682 2.866196 2.196883 2.097163 2.655992 2.336180 2.518163 2.626835 2.532736 2.604790 3.088322 2.300599 3.272849 2.684346 2.812439 2.330076 3.047393 2.747495 2.788671 2.825994 3.011895 2.852199 2.894386 3.276892 2.941917 2.981062 3.025663 3.016994 3.408474 3.393499 3.328883 2.530772 2.948025 3.227572 2.668248 4.033539 2.973427 4.835475 5.109310 5.392406 5.416045 6.228527 6.346756 6.456372 57.408419 57.408339 57.380834 57.405603 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0.00341 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13105 0.86120 1.03514 0.90640 1.41536 1.40736 1.08387 0.48717 0.49472 0.30665 1.13105 0.86121 1.03423 0.91172 1.33738 1.19443 1.37164 0.45037 0.37492 0.47537 1.13105 0.86121 1.03424 0.91170 1.33682 1.19485 1.37181 0.45001 0.37513 0.47544 1.13236 0.85929 0.94880 0.90800 1.00465 1.26178 1.16565 0.19188 0.46366 0.33796 1.13260 0.85903 0.98865 0.85359 1.29628 0.99019 1.06969 0.39086 0.34585 0.20564 1.13277 0.85881 0.99279 0.93066 1.26958 0.97558 1.03816 0.39391 0.23661 0.36709 1.13277 0.85881 0.99279 0.93066 1.26949 0.97580 1.03802 0.39386 0.23673 0.36701 1.15966 0.83047 0.89541 0.64424 1.00346 0.94290 0.96218 0.18052 0.04477 0.30970 1.17448 0.81396 0.77783 0.33941 0.72220 0.96969 0.82839 -0.08237 -0.16071 0.18993 1.17441 0.81401 0.77005 0.36609 0.77406 0.95610 0.83994 -0.06635 -0.24078 0.21842 1.17436 0.81408 0.75388 0.55511 0.92217 0.93219 0.76933 0.05520 0.10670 0.22698 1.17436 0.81408 0.75388 0.55513 0.92215 0.93223 0.76930 0.05526 0.10682 0.22691 1.17439 0.81406 0.75766 0.56142 0.92435 0.94783 0.73888 0.09526 0.10969 0.20527 1.17439 0.81406 0.75767 0.56140 0.92437 0.94779 0.73891 0.09524 0.10964 0.20531 1.17457 0.81415 0.81336 0.22827 0.86543 0.75912 0.84083 0.10463 0.16186 0.07668 1.17487 0.81386 0.82390 0.30134 0.87647 0.70014 0.71167 0.10676 0.06468 0.07405 0.50820 0.22404 0.50819 0.22401 0.50445 0.19921 0.50445 0.19920 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F F F O O O O N C C C C C C C C H H H H -0.128921 -0.142329 -0.142239 -0.274015 -0.132368 -0.195945 -0.195949 0.026680 0.427183 0.394051 -0.310005 -0.310134 -0.328818 -0.328774 0.161093 0.352241 0.267769 0.267798 0.296340 0.296344 0.00000 4.65926373e-01 -1.05763562e-03 -5.61964716e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1843 -0.0027 -1.4284 1.8555 -124.7563 -81.5922 -94.8770 0.0049 0.3072 -0.0277 -24.3478 18.8163 5.5315 0.0049 0.3072 -0.0277 131.0265 -0.0128 0.4975 6.0417 -0.0214 -10.7920 -10.2192 -0.0106 -2.3228 -0.0388 -6421.7620 -440.4037 -292.6458 0.1471 20.6354 0.1108 -0.0074 -26.0417 0.0597 -1029.8968 -943.8900 -132.3514 0.0562 -4.5763 -0.0410 0 -961.2778342 4.419E-9 2.78E-5 -18.1019922,13.9894437,4.1125485,0.0036277,0.2284081,-0.0206082 C01 [X(C8H4F3N1O4)] 0.4659264 -0.0010576 -0.5619647 @ 0.000018460 0.000001323 -0.000102787 0.000002803 -0.000000539 0.000005037 0.000001699 -0.000004687 0.000005292 0.000006010 -0.000014677 -0.000094206 -0.000040063 0.000001704 0.000053164 -0.000031984 0.000022133 0.000005799 -0.000030554 -0.000021910 0.000006207 -0.000018102 0.000000439 -0.000019738 -0.000029461 0.000005341 0.000031495 0.000028757 -0.000001681 0.000001544 0.000011325 -0.000004737 0.000003173 0.000012796 0.000003721 -0.000003344 -0.000007973 -0.000019724 -0.000007230 -0.000009536 0.000021488 -0.000007346 0.000056336 0.000008344 0.000037143 0.000017081 0.000003280 0.000088621 -0.000008806 0.000012093 0.000002319 -0.000008412 -0.000011527 0.000002250 0.000014937 0.000010371 -0.000003825 0.000014690 -0.000010756 -0.000003570 231.0851095999999 AuxInfo=1/0/N:13,14,11,12,10,9,15,16,1,2,3,8,5,6,7,4/E:(1,2)(3,4)(9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1,15.1/rA:20FFFOO1O1O1NC3C3C3C3C3C3C3CHHHH/rB:;;;;;;s6s7;s4;s8;s9;s9;s10s11;s10s12;s4s5;s1s2s3s15;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000069569 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H4F3NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.0851095999999 0 1 AuxInfo=1/0/N:13,14,11,12,10,9,15,16,1,2,3,8,5,6,7,4/E:(1,2)(3,4)(9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1,15.1/rA:20FFFOO1O1O1NC3C3C3C3C3C3C3CHHHH/rB:;;;;;;s6s7;s4;s8;s9;s9;s10s11;s10s12;s4s5;s1s2s3s15;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19756.inp" -scrdir="/scratch/" chk=000069569-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 000069569 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000102 0.000028 0.004181 0.000970 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.667925e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1058.1044512957 168 400 168 59 59 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.0851095999999 AuxInfo=1/0/N:13,14,11,12,10,9,15,16,1,2,3,8,5,6,7,4/E:(1,2)(3,4)(9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1,15.1/rA:20FFFOO1O1O1NC3C3C3C3C3C3C3CHHHH/rB:;;;;;;s6s7;s4;s8;s9;s9;s10s11;s10s12;s4s5;s1s2s3s15;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.266341 0.000000 2.266299 2.274748 0.000000 2.599408 3.384242 3.386514 0.000000 3.635075 2.949187 2.947359 2.354333 0.000000 8.929539 9.510671 9.235907 6.390304 7.038761 0.000000 8.929951 9.233536 9.512579 6.390270 7.039683 2.281985 0.000000 8.256757 8.713991 8.716148 5.686474 6.380669 1.289680 1.289681 0.000000 4.030221 4.635219 4.637425 1.439868 2.838501 4.981823 4.981817 4.248223 0.000000 6.773276 7.263495 7.265667 4.198731 5.017151 2.380376 2.380378 1.487923 2.760301 0.000000 4.856529 5.661685 5.143106 2.447519 3.515125 4.177549 4.805840 3.783119 1.407933 2.426196 0.000000 4.857386 5.140426 5.663343 2.447449 3.517023 4.805838 4.177538 3.783114 1.407930 2.426197 2.473381 0.000000 6.221102 6.928660 6.511804 3.731262 4.591230 2.769725 3.649775 2.495500 2.421649 1.411808 1.408422 2.847276 0.000000 6.221770 6.509258 6.930429 3.731216 4.592697 3.649768 2.769712 2.495491 2.421649 1.411810 2.847277 1.408423 2.475692 0.000000 2.484130 2.418793 2.418830 1.390408 1.235778 7.192126 7.192539 6.508110 2.431332 5.048339 3.287754 3.288689 4.559557 4.560239 0.000000 1.397781 1.408001 1.407940 2.406802 2.457905 8.645736 8.645837 7.971708 3.767185 6.492716 4.597382 4.597571 5.949562 5.949712 1.553713 0.000000 4.669392 5.665455 4.715565 2.666000 3.630892 4.853683 5.785445 4.676722 2.174687 3.429357 1.093534 3.455496 2.184694 3.940504 3.334259 4.440622 0.000000 4.670929 4.712506 5.666596 2.665861 3.634106 5.785452 4.853687 4.676728 2.174668 3.429368 3.455486 1.093534 3.940503 2.184710 3.335857 4.440941 4.344096 0.000000 7.011104 7.805268 7.147730 4.631938 5.378868 2.423049 3.970628 2.690606 3.427551 2.170572 2.189745 3.939491 1.092699 3.453784 5.399557 6.745895 2.548280 5.032876 0.000000 7.012137 7.145020 7.806779 4.631870 5.381066 3.970619 2.423034 2.690596 3.427548 2.170576 3.939491 2.189742 3.453784 1.092698 5.400565 6.746126 5.032876 2.548300 4.336014 0.000000 C8H4F3NO4 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 0 231.0851095999999 AuxInfo=1/0/N:13,14,11,12,10,9,15,16,1,2,3,8,5,6,7,4/E:(1,2)(3,4)(9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1,15.1/rA:20FFFOO1O1O1NC3C3C3C3C3C3C3CHHHH/rB:;;;;;;s6s7;s4;s8;s9;s9;s10s11;s10s12;s4s5;s1s2s3s15;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 1.7481316 0.1901749 0.1847906 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= 5460 NPrTT= 29268 LenC2= 4630 LenP2D= 15840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.70D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 160 160 160 160 160 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -960.819167685010 -960.939488592651 -0.120320907642 -961.096731317668 -0.157242725017 -959.475737384918 1.620993932750 -961.086105820509 -1.610368435591 -961.259908815384 -0.173802994874 -961.276154339994 -0.016245524610 -961.277696888340 -0.001542548346 -961.277846522319 -0.000149633979 -961.277864624427 -0.000018102108 -961.277872980089 -0.000008355662 -961.277878600009 -0.000005619921 -961.277833428283 0.000045171727 -961.277833529166 -0.000000100883 -961.277833636824 -0.000000107658 -961.277833658216 -0.000000021392 -961.277833723597 -0.000000065380 -961.277833729980 -0.000000006383 -961.277833730312 -0.000000000332 -961.277833730413 -0.000000000101 -961.277833730410 0.000000000003 -961.277833730 21 9.572818614107e+02 -4.377893581343e+03 1.401229434906e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289176. IVT= 105550 IEndB= 105550 NGot= 939524096 MDV= 838648241 LenX= 838648241 LenY= 838619576 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= 14196 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103189903. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.02D-14 1.59D-09 XBig12= 3.46D+02 1.39D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.02D-14 1.59D-09 XBig12= 5.69D+02 6.21D+00. 60 vectors produced by pass 2 Test12= 1.02D-14 1.59D-09 XBig12= 1.08D+00 1.88D-01. 60 vectors produced by pass 3 Test12= 1.02D-14 1.59D-09 XBig12= 1.22D-03 6.08D-03. 59 vectors produced by pass 4 Test12= 1.02D-14 1.59D-09 XBig12= 4.98D-07 1.35D-04. 19 vectors produced by pass 5 Test12= 1.02D-14 1.59D-09 XBig12= 8.65D-11 9.47D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.59D-09 XBig12= 2.04D-14 2.56D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 321 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.418 0.003 106.041 2.576 0.018 61.898 280.715 -0.002 283.145 14.882 0.054 126.440 (Enter /mnt/data/applications/G09/g09/l716.exe) PT801.100S Sat Jun 3 11:10:24 2017 -24.34101 -24.33897 -24.33897 -18.88149 -18.83592 -18.82068 -18.82068 -14.23168 -10.19505 -10.10673 -10.03077 -10.00391 -9.96998 -9.96995 -9.96947 -9.96946 -1.22929 -1.15176 -1.14918 -1.13066 -1.08648 -1.01556 -0.97576 -0.85050 -0.77975 -0.74292 -0.73251 -0.67467 -0.61890 -0.61777 -0.57815 -0.56080 -0.55533 -0.54565 -0.51580 -0.49411 -0.48929 -0.47656 -0.45774 -0.45308 -0.44220 -0.43761 -0.43626 -0.42188 -0.42127 -0.41387 -0.39740 -0.39093 -0.38605 -0.37713 -0.37222 -0.36822 -0.32944 -0.30186 -0.29202 -0.28394 -0.28296 -0.27628 -0.25831 -0.15947 -0.13189 -0.09622 -0.07762 -0.01079 0.01436 0.02554 0.03451 0.04558 0.05027 0.07562 0.09928 0.10213 0.11429 0.12301 0.13438 0.15580 0.16675 0.18367 0.18723 0.20716 0.21646 0.22617 0.23014 0.24358 0.27633 0.28319 0.28748 0.29239 0.29734 0.30644 0.32103 0.32574 0.33064 0.33272 0.35819 0.36158 0.37757 0.38840 0.40440 0.41574 0.42877 0.43663 0.43707 0.46635 0.50333 0.51860 0.52883 0.55661 0.57123 0.58370 0.60320 0.60536 0.62958 0.64852 0.65640 0.65682 0.67750 0.68177 0.71421 0.72090 0.72898 0.78520 0.79603 0.79666 0.81201 0.83148 0.85066 0.86492 0.87314 0.88751 0.91432 0.94530 0.95422 0.99868 1.00300 1.01207 1.02441 1.05660 1.13733 1.15156 1.18870 1.20105 1.29115 1.34376 1.40966 1.52132 1.61587 1.68846 1.72481 1.75073 1.82399 2.09782 22.16434 22.23472 22.37470 22.45726 22.51646 22.56335 22.64158 22.71114 31.32120 41.42584 41.45895 41.47603 41.53526 52.86376 52.89079 53.00492 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 F F F O O O O N C C C C C C C C H H H H -0.128921 -0.142329 -0.142240 -0.274018 -0.132371 -0.195946 -0.195948 0.026681 0.427190 0.394049 -0.310010 -0.310135 -0.328818 -0.328775 0.161098 0.352242 0.267769 0.267797 0.296340 0.296344 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F F F O O O O N C C C C C C C C -0.128921 -0.142329 -0.142240 -0.274018 -0.132371 -0.195946 -0.195948 0.026681 0.427190 0.394049 -0.042240 -0.042338 -0.032477 -0.032431 0.161098 0.352242 0.00000 -4.65088536e-01 6.20213248e-04 -5.62653096e-01 1.64418203e+02 2.91507077e-03 1.06041459e+02 2.57569864e+00 1.82604876e-02 6.18975361e+01 -48.2390 -22.1671 -7.0185 -6.8258 -0.0006 -0.0004 0.0004 1.4636 40.2571 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 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