Gaussian 09 GINC-KIMIK2073 CBGUSER 000078585 EM64L-G09RevD.01 11-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 225.16990959999987 0 1 AuxInfo=1/0/N:13,12,7,14,8,11,10,15,9,2,3,4,6,5,1/E:(11,12)/CRV:2.3,4.3,6.3,7.3,8.3,9.3,13.2,14.2/rA:24SFFFN2N2CCC3C3C3C3CC3C3HHHHHHHHH/rB:;;;;;;s1s7;s1s5s6;s2s7;s5;s11;s11;s6s12;s3s4s10;s7;s7;s8;s8;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25403.inp" -scrdir="/scratch/" chk=000078585.chk nprocshared=4 mem=3GB #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 000078585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 19 19 19 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 6 6 7 7 7 7 8 8 10 11 11 12 12 13 13 13 14 8 9 10 15 15 9 11 9 14 8 10 16 17 18 19 15 12 13 14 20 21 22 23 24 1.8193 1.7656 1.3535 1.3497 1.3496 1.354 1.3492 1.354 1.3492 1.529 1.5009 1.0969 1.0973 1.0954 1.0961 1.3366 1.3799 1.492 1.3799 1.0825 1.095 1.0946 1.0946 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 9 8 8 8 10 10 16 1 1 1 7 7 18 1 1 5 2 2 7 5 5 12 11 11 14 11 11 11 21 21 22 6 6 12 3 3 4 1 5 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 13 13 13 13 13 13 14 14 14 15 15 15 9 11 14 10 16 17 16 17 17 7 18 19 18 19 19 5 6 6 7 15 15 12 13 13 14 20 20 21 22 23 22 23 23 12 24 24 4 10 10 99.7294 115.5626 115.5773 113.3531 108.5276 109.6052 107.8811 111.0546 106.1165 112.6237 109.0723 108.6792 108.7416 109.9611 107.6371 117.1282 117.1516 125.7202 117.8526 117.7632 124.3799 123.7554 116.728 119.5166 115.6425 122.7467 121.6108 111.046 110.3635 110.3567 107.9525 107.9527 109.0905 123.742 115.2971 120.9609 119.6593 119.6754 120.6652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 11 11 9 9 14 14 9 9 10 10 10 16 16 16 17 17 17 8 8 16 16 17 17 2 2 7 7 5 5 13 13 5 5 5 12 12 12 11 11 20 20 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 8 8 8 9 9 9 9 11 11 9 9 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 12 12 12 12 13 13 13 13 13 13 14 14 14 14 7 18 19 5 6 1 6 12 13 1 5 12 24 1 18 19 1 18 19 1 18 19 2 15 2 15 2 15 3 4 3 4 14 20 14 20 21 22 23 21 22 23 6 24 6 24 -179.9963 59.1807 -57.9033 -60.0548 119.996 -179.957 -0.0127 -0.0105 -179.9598 179.9546 0.0103 0.0156 179.9905 60.6742 -178.3138 -60.692 -179.4964 -58.4844 59.1374 -64.0193 56.9928 174.6145 60.0427 -120.7357 -60.1547 119.0669 -176.051 3.1706 -0.3938 179.7055 -179.6161 0.4833 0.033 -179.9809 179.9809 -0.033 -0.0384 119.6378 -119.7102 -179.9899 -60.3137 60.3383 -0.0357 179.9907 179.9781 0.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 144 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5453 LenP2D= 17720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.46D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00352 0.00673 0.00827 0.01157 0.01652 0.01740 0.02294 0.02321 0.02348 0.02370 0.02467 0.02928 0.03129 0.04014 0.04993 0.05112 0.05366 0.05482 0.07337 0.07407 0.09599 0.11244 0.13000 0.13564 0.15660 0.15930 0.15997 0.16051 0.16067 0.19604 0.21401 0.22046 0.22276 0.22611 0.24512 0.24697 0.24997 0.25000 0.25084 0.25342 0.25814 0.26684 0.29552 0.32248 0.33647 0.33981 0.34018 0.34149 0.34165 0.34249 0.34304 0.34424 0.35516 0.35727 0.37568 0.45844 0.47598 0.49662 0.51258 0.52663 0.54424 0.54950 0.55382 0.56368 0.61211 RFO step: Lambda=-9.14627192D-08. 1 2 3 0.00235440 0.00000224 0.00000000 0.00000098 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.58286 3.43391 2.66707 2.60132 2.61773 2.57991 2.59114 2.58175 2.57822 2.91861 2.83474 2.09534 2.08691 2.07954 2.07853 2.54961 2.68329 2.85476 2.66905 2.06570 2.07978 2.08942 2.08938 2.06992 1.74914 2.04227 2.01224 1.98180 1.87500 1.93495 1.89286 1.90757 1.86746 1.90778 1.88231 1.88451 1.93590 1.95431 1.89695 2.07582 1.99284 2.21453 2.00550 2.04751 2.23012 2.10213 2.04813 2.13293 2.05430 2.11437 2.11452 1.91849 1.93690 1.93720 1.89895 1.90025 1.87085 2.14089 2.02135 2.12094 1.94506 2.19106 2.14706 -3.10861 1.06828 -0.97864 -0.00666 3.13492 3.13594 -0.00565 0.00255 -3.13964 -3.13767 0.00391 0.00087 -3.14114 1.20241 -3.00749 -0.88503 -2.98785 -0.91457 1.20790 -0.95301 1.12027 -3.04044 1.01752 -2.13630 -1.06523 2.06413 -3.09536 0.03400 -0.00283 3.14114 -3.13194 0.01203 0.00159 -3.14113 -3.13938 0.00109 -0.00291 2.09852 -2.10617 3.13808 -1.04368 1.03482 -0.00341 3.13862 3.13931 -0.00185 -0.00002 -0.00004 0.00000 0.00000 0.00003 -0.00009 0.00002 0.00004 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00005 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00008 -0.00002 -0.00004 -0.00003 0.00004 -0.00003 -0.00003 -0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00010 -0.00004 -0.00002 -0.00008 -0.00001 0.00003 0.00002 0.00002 0.00002 -0.00007 -0.00002 0.00006 0.00010 -0.00004 -0.00003 -0.00004 0.00001 0.00003 -0.00004 -0.00001 0.00005 0.00002 0.00002 -0.00003 0.00001 -0.00004 0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00004 0.00005 0.00004 -0.00003 -0.00001 0.00121 0.00114 0.00115 0.00065 0.00082 0.00018 -0.00002 -0.00018 0.00002 0.00005 0.00024 -0.00027 -0.00003 0.00024 0.00024 0.00025 0.00021 0.00021 0.00022 0.00024 0.00024 0.00025 0.00015 0.00004 0.00019 0.00008 0.00015 0.00004 0.00008 -0.00030 0.00019 -0.00019 0.00014 0.00008 -0.00007 -0.00012 0.00011 0.00011 0.00011 0.00031 0.00031 0.00031 0.00010 -0.00015 0.00015 -0.00010 -0.00015 -0.00006 0.00005 0.00004 0.00010 -0.00021 0.00010 0.00015 -0.00005 0.00000 -0.00006 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00006 -0.00003 0.00005 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00020 0.00005 -0.00004 0.00012 0.00000 -0.00009 0.00000 -0.00002 -0.00002 0.00011 0.00011 0.00002 -0.00023 -0.00002 0.00003 0.00002 -0.00002 0.00000 0.00007 0.00000 -0.00008 -0.00004 -0.00007 0.00011 0.00000 0.00009 -0.00009 -0.00004 -0.00006 0.00007 0.00000 0.00003 -0.00001 0.00002 0.00011 -0.00013 -0.00002 0.00006 -0.00003 0.00089 0.00103 0.00094 0.00029 0.00029 -0.00013 -0.00012 0.00024 0.00012 -0.00014 -0.00014 0.00029 -0.00009 -0.00027 -0.00021 -0.00035 -0.00019 -0.00013 -0.00028 -0.00026 -0.00020 -0.00035 -0.00062 -0.00075 -0.00069 -0.00082 -0.00066 -0.00079 -0.00005 0.00005 0.00008 0.00018 -0.00010 -0.00003 0.00002 0.00009 -0.00095 -0.00101 -0.00102 -0.00107 -0.00113 -0.00114 -0.00018 0.00023 -0.00025 0.00016 -0.00012 -0.00013 0.00003 0.00000 0.00006 -0.00016 0.00007 0.00012 -0.00006 -0.00004 -0.00004 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00007 -0.00002 0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00030 0.00001 -0.00005 0.00004 -0.00001 -0.00006 0.00003 0.00001 0.00000 0.00004 0.00009 0.00007 -0.00013 -0.00006 0.00000 -0.00002 -0.00002 0.00004 0.00003 0.00000 -0.00003 -0.00002 -0.00005 0.00007 0.00001 0.00005 -0.00006 -0.00002 -0.00004 0.00005 -0.00001 0.00003 0.00000 0.00002 0.00006 -0.00008 0.00001 0.00003 -0.00004 0.00210 0.00217 0.00209 0.00094 0.00110 0.00005 -0.00014 0.00006 0.00015 -0.00008 0.00010 0.00002 -0.00012 -0.00003 0.00003 -0.00011 0.00002 0.00008 -0.00006 -0.00002 0.00004 -0.00010 -0.00047 -0.00071 -0.00050 -0.00073 -0.00051 -0.00075 0.00003 -0.00025 0.00027 -0.00001 0.00004 0.00005 -0.00005 -0.00004 -0.00085 -0.00091 -0.00091 -0.00076 -0.00082 -0.00082 -0.00008 0.00007 -0.00010 0.00006 3.58274 3.43378 2.66711 2.60132 2.61779 2.57975 2.59121 2.58187 2.57817 2.91857 2.83470 2.09534 2.08691 2.07956 2.07853 2.54963 2.68322 2.85473 2.66911 2.06569 2.07977 2.08941 2.08938 2.06992 1.74884 2.04228 2.01219 1.98184 1.87499 1.93490 1.89289 1.90758 1.86746 1.90782 1.88240 1.88458 1.93578 1.95425 1.89695 2.07580 1.99282 2.21457 2.00553 2.04751 2.23009 2.10211 2.04808 2.13300 2.05430 2.11442 2.11446 1.91847 1.93686 1.93725 1.89893 1.90028 1.87084 2.14091 2.02142 2.12086 1.94507 2.19109 2.14703 -3.10651 1.07046 -0.97654 -0.00572 3.13603 3.13599 -0.00578 0.00261 -3.13950 -3.13776 0.00401 0.00089 -3.14127 1.20238 -3.00746 -0.88513 -2.98783 -0.91449 1.20784 -0.95303 1.12031 -3.04054 1.01705 -2.13701 -1.06573 2.06339 -3.09588 0.03325 -0.00280 3.14088 -3.13167 0.01202 0.00163 -3.14108 -3.13943 0.00105 -0.00376 2.09762 -2.10707 3.13732 -1.04450 1.03400 -0.00350 3.13869 3.13921 -0.00179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000022 0.008045 0.002355 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.300987e-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 1 1 2 3 4 5 5 6 6 7 7 7 7 8 8 10 11 11 12 12 13 13 13 14 8 9 10 15 15 9 11 9 14 8 10 16 17 18 19 15 12 13 14 20 21 22 23 24 1.896 1.8171 1.4114 1.3766 1.3852 1.3652 1.3712 1.3662 1.3643 1.5445 1.5001 1.1088 1.1043 1.1004 1.0999 1.3492 1.4199 1.5107 1.4124 1.0931 1.1006 1.1057 1.1057 1.0954 -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 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 8 9 9 8 8 8 10 10 16 1 1 1 7 7 18 1 1 5 2 2 7 5 5 12 11 11 14 11 11 11 21 21 22 6 6 12 3 3 4 1 5 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 13 13 13 13 13 13 14 14 14 15 15 15 9 11 14 10 16 17 16 17 17 7 18 19 18 19 19 5 6 6 7 15 15 12 13 13 14 20 20 21 22 23 22 23 23 12 24 24 4 10 10 100.2185 117.0133 115.2929 113.5491 107.4297 110.8648 108.4529 109.2959 106.9978 109.308 107.8485 107.9745 110.9189 111.9736 108.6872 118.9355 114.1811 126.8834 114.9065 117.3137 127.7763 120.4431 117.3492 122.2077 117.7026 121.1445 121.1529 109.9215 110.9761 110.9937 108.8015 108.876 107.1916 122.6639 115.8151 121.521 111.4435 125.5387 123.0177 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 11 11 9 9 14 14 9 9 10 10 10 16 16 16 17 17 17 8 8 16 16 17 17 2 2 7 7 5 5 13 13 5 5 5 12 12 12 11 11 20 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 8 8 8 9 9 9 9 11 11 9 9 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 12 12 12 12 13 13 13 13 13 13 14 14 14 7 18 19 5 6 1 6 12 13 1 5 12 24 1 18 19 1 18 19 1 18 19 2 15 2 15 2 15 3 4 3 4 14 20 14 20 21 22 23 21 22 23 6 24 6 -178.1101 61.2082 -56.0717 -0.3817 179.618 179.6761 -0.3235 0.1458 -179.8882 -179.7755 0.2242 0.0496 -179.9742 68.8931 -172.3166 -50.7082 -171.1912 -52.4009 69.2075 -54.6033 64.187 -174.2046 58.2996 -122.4012 -61.0334 118.2657 -177.3512 1.948 -0.1621 179.9739 -179.4467 0.6893 0.0911 -179.9735 -179.8732 0.0622 -0.1667 120.2365 -120.6744 179.7987 -59.7982 59.291 -0.1956 179.8296 179.869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 225.16990959999987 AuxInfo=1/0/N:13,12,7,14,8,11,10,15,9,2,3,4,6,5,1/E:(11,12)/CRV:2.3,4.3,6.3,7.3,8.3,9.3,13.2,14.2/rA:24SFFFN2N2CCC3C3C3C3CC3C3HHHHHHHHH/rB:;;;;;;s1s7;s1s5s6;s2s7;s5;s11;s11;s6s12;s3s4s10;s7;s7;s8;s8;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.810437 0.000000 4.755582 2.635428 0.000000 4.026100 3.551597 2.333598 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74102 1.22739 0.97716 1.00785 1.08075 0.82915 1.79210 1.80654 1.79898 0.21151 0.20896 0.21081 0.62424 0.81315 0.70819 0.33969 0.71112 0.59112 1.13095 0.86134 1.02611 0.91109 1.41593 1.30033 1.21828 0.49079 0.41864 0.38209 1.13099 0.86130 1.03026 0.90955 1.30865 1.20611 1.40929 0.42656 0.37587 0.49007 1.13098 0.86131 1.02961 0.90676 1.41333 1.29521 1.21875 0.49099 0.43203 0.37055 1.15977 0.83023 0.89368 0.72482 0.95247 1.13038 0.85298 -0.07234 0.21664 0.26090 1.15978 0.83027 0.89606 0.72027 1.02396 1.07095 0.83620 0.01883 0.08827 0.25421 1.17419 0.81425 0.72364 0.64701 0.85515 0.88815 0.96259 0.06737 0.13602 0.23905 1.17425 0.81422 0.71842 0.76259 0.88731 0.92527 0.87112 0.10441 0.24228 0.16250 1.17435 0.81414 0.76920 0.58167 0.90531 0.88232 0.79245 0.09809 0.27696 0.22395 1.17431 0.81422 0.76370 0.27846 0.92829 0.84181 0.77453 0.11741 0.07331 0.04568 1.17442 0.81400 0.77922 0.29951 0.88084 0.95380 0.73529 -0.06452 0.00810 0.18993 1.17428 0.81409 0.75544 0.46602 0.94861 0.92911 0.79233 0.20155 -0.04999 0.23254 1.17415 0.81428 0.72722 0.70867 0.92592 0.90351 0.93057 0.20388 0.18840 0.20158 1.17441 0.81408 0.77711 0.45259 0.87661 0.98594 0.73760 0.09857 0.18591 0.19536 1.17430 0.81426 0.77391 0.18859 0.89652 0.76487 0.83107 0.12437 0.07977 0.08895 0.51077 0.24288 0.50870 0.22746 0.51102 0.19349 0.51238 0.20699 0.51502 0.23149 0.50920 0.23207 0.51041 0.25549 0.51018 0.25313 0.52085 0.21927 -4.8342 -2.6591 1.9788 5.8615 -76.3936 -92.2776 -95.4158 -7.9444 -1.4826 -2.8361 11.6354 -4.2486 -7.3868 -7.9444 -1.4826 -2.8361 -114.0692 7.9525 11.7512 1.6578 -5.7377 15.1140 5.8879 2.9622 9.1626 -8.3649 -4865.4327 -677.6782 -369.8776 -104.8904 -11.2948 -40.9688 14.5342 1.6965 0.5188 -940.7913 -967.1036 -178.6732 -10.4574 -4.2312 0.0095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.16990959999987 AuxInfo=1/0/N:13,12,7,14,8,11,10,15,9,2,3,4,6,5,1/E:(11,12)/CRV:2.3,4.3,6.3,7.3,8.3,9.3,13.2,14.2/rA:24SFFFN2N2CCC3C3C3C3CC3C3HHHHHHHHH/rB:;;;;;;s1s7;s1s5s6;s2s7;s5;s11;s11;s6s12;s3s4s10;s7;s7;s8;s8;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.964012 0.000000 4.933817 2.800147 0.000000 4.128008 3.661453 2.282115 0.000000 2.750718 5.229708 7.120662 6.676761 0.000000 2.683727 6.176410 7.212154 6.633297 2.443215 0.000000 2.813628 2.454664 3.838068 3.023059 4.434168 5.405755 0.000000 1.895968 3.015099 4.821557 4.171662 2.892963 4.128786 1.544464 0.000000 1.817147 5.113652 6.505600 5.933769 1.365231 1.366205 4.240359 2.849407 0.000000 3.316218 1.411355 2.423698 2.403334 5.176829 5.856841 1.500077 2.546939 4.831543 0.000000 4.015896 6.440034 8.387052 8.022223 1.371171 2.810955 5.789262 4.245407 2.333335 6.505391 0.000000 4.527141 7.375120 9.024371 8.635918 2.422668 2.436460 6.757939 5.244309 2.710725 7.370867 1.419936 0.000000 5.207872 7.008242 9.270609 9.003384 2.462820 4.320841 6.457416 4.959558 3.708717 7.243322 1.510671 2.566112 0.000000 3.951454 7.212218 8.452532 7.973325 2.772128 1.364338 6.543775 5.145364 2.306658 7.041388 2.423997 1.412402 3.833880 0.000000 3.913816 2.357919 1.376559 1.385241 6.179461 6.416843 2.559329 3.664007 5.594537 1.349197 7.507538 8.217295 8.385235 7.689860 0.000000 3.785430 2.724127 4.421265 3.751391 4.931056 6.256065 1.108807 2.154237 5.000447 2.128999 6.223471 7.336336 6.656136 7.297578 3.236519 0.000000 2.950445 3.382198 4.067143 2.603438 4.923131 5.578482 1.104347 2.195430 4.541154 2.136505 6.281010 7.140480 7.055597 6.788900 2.691843 1.779036 0.000000 2.466710 3.981015 5.824982 4.933990 2.770150 4.304288 2.193178 1.100447 3.003687 3.490589 4.022830 5.113107 4.581474 5.176389 4.595581 2.449376 2.574858 0.000000 2.468111 2.684396 4.960210 4.802330 2.699027 4.263165 2.206006 1.099910 2.957402 2.772145 3.944187 5.040781 4.497502 5.119896 4.007936 2.574706 3.117556 1.787850 0.000000 5.620004 8.365165 10.068123 9.726695 3.415738 3.422045 7.812363 6.285963 3.803810 8.426710 2.194693 1.093120 2.811426 2.187970 9.289613 8.346411 8.210977 6.103641 6.027380 0.000000 5.083792 6.411469 8.834494 8.584807 2.522270 4.784136 5.850719 4.441617 3.884769 6.691249 2.150907 3.461660 1.100574 4.574191 7.915483 5.897910 6.515182 4.002891 3.923201 3.867353 0.000000 5.891409 7.369726 9.676640 9.639368 3.201386 4.840536 7.153856 5.679041 4.359602 7.777595 2.168066 2.890414 1.105673 4.207492 8.912016 7.353862 7.841601 5.444529 5.057878 2.875578 1.793921 0.000000 5.898295 7.960907 10.186549 9.748819 3.204146 4.840449 7.180127 5.692405 4.362682 8.094632 2.168272 2.887403 1.105654 4.204562 9.230126 7.342756 7.677208 5.150547 5.368684 2.870472 1.794740 1.779787 0.000000 4.771985 8.104618 9.127887 8.644455 3.866787 2.088724 7.475364 6.136288 3.288594 7.901282 3.434671 2.193704 4.750397 1.095353 8.434536 8.284179 7.652814 6.198763 6.146684 2.550563 5.577387 5.016544 5.011704 0.000000 1.1626011 0.2121655 0.1961516 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= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5425 LenP2D= 17587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.44D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 168 168 168 168 168 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1154.20634940538 -1154.22545888945 -0.019109484074 -1154.39688544198 -0.171426552526 -1154.39683385594 0.000051586042 -1154.42261612539 -0.025782269454 -1154.42410790830 -0.001491782908 -1154.42418983985 -0.000081931555 -1154.42419764626 -0.000007806405 -1154.42432344554 -0.000125799277 -1154.42432289490 0.000000550636 -1154.42432368999 -0.000000795087 -1154.42432375516 -0.000000065169 -1154.42432376427 -0.000000009118 -1154.42432376515 -0.000000000874 -1154.42432376522 -0.000000000067 -1154.42432376519 0.000000000021 -1154.42432377 16 1.151019500204e+03 -4.864194834478e+03 1.488297071466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.90193711e+00 -1.04618105e+00 7.78535666e-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 16 9 9 9 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.026721278 0.016173775 -0.029678411 -0.005866036 0.020631021 0.032753688 0.023153811 0.015649536 -0.014728517 0.013903166 -0.005374027 -0.026562056 0.007808071 -0.004035657 -0.001041996 0.012276916 0.006426338 -0.003612294 0.001881606 0.004583859 0.000056382 -0.002836913 -0.017737430 0.023234184 -0.008108712 0.002587722 0.004991960 -0.006962711 -0.029923533 -0.023837937 -0.012694736 -0.038115195 0.002230859 -0.009753972 0.013433652 0.002692934 0.000075649 -0.009843524 -0.000667348 -0.001054652 0.026924717 -0.000522283 -0.018114128 -0.001512419 0.024390938 -0.001388861 -0.004527982 0.006854955 0.003629076 0.000837511 -0.004355208 -0.003838681 -0.004111179 -0.000292515 -0.000398007 0.003544794 0.003782082 -0.006371393 -0.000219953 0.001544512 0.003091468 -0.002500095 -0.000982405 -0.005761748 -0.000639715 0.005258415 -0.007262938 -0.000252955 -0.002389487 -0.002127553 0.008000738 0.000879547 0.038115195 0.012993355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1154.45211923842 -1154.45214711116 -0.000027872739 -1154.45214705333 0.000000057829 -1154.45214739156 -0.000000338232 -1154.45214746693 -0.000000075368 -1154.45214747293 -0.000000006007 -1154.45214747307 -0.000000000137 -1154.45214747320 -0.000000000127 -1154.45214747319 0.000000000010 -1154.45214747 9 1.150002949226e+03 -4.827088032060e+03 1.470360518058e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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 V V V V V V 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0.51134 0.24846 0.50669 0.23961 0.50541 0.25700 0.50558 0.25835 0.51496 0.23245 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 S F F F N N C C C C C C C C C H H H H H H H H H 0.270295 -0.181917 -0.154180 -0.162643 0.005284 0.045754 -0.507592 -0.611585 -0.395941 0.212463 0.241698 -0.284764 -0.767673 -0.280552 0.259971 0.247878 0.260407 0.285765 0.297162 0.240202 0.253705 0.237590 0.236079 0.252593 0.00000 -1.75569809e+00 -1.28793847e+00 5.27071765e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4625 -3.2736 0.1340 5.5361 -78.4499 -90.2878 -99.1572 -6.5767 -5.7907 1.2699 10.8484 -0.9895 -9.8589 -6.5767 -5.7907 1.2699 -113.0622 -12.4665 -19.4870 8.1121 -10.6283 -7.2864 0.2516 -3.9599 -5.0227 6.0983 -4865.7816 -696.3267 -529.9367 -52.6462 -189.5901 46.2589 118.8949 -169.5140 131.8417 -920.3684 -997.7591 -209.4432 4.2918 -39.4309 31.2135 0 -1154.4521475 5.199E-9 2.7E-5 8.0655285,-0.7356945,-7.329834,-4.8896265,-4.3052106,0.9441381 C01 [X(C9H9F3N2S1)] -1.7556981 -1.2879385 0.0527072 @ 0.000017307 0.000017652 -0.000010538 0.000002333 -0.000004780 0.000002113 0.000000855 -0.000015241 0.000005968 0.000008651 -0.000012389 -0.000023401 0.000093788 0.000059163 -0.000028768 -0.000029766 0.000035110 -0.000029372 -0.000001282 0.000004050 0.000010679 -0.000044978 0.000033424 -0.000001447 -0.000023309 -0.000112846 0.000081213 -0.000030224 -0.000011059 0.000001998 -0.000058630 0.000021356 -0.000011318 0.000010569 -0.000042847 0.000013849 0.000008754 0.000000050 -0.000012176 0.000036158 0.000011700 -0.000006180 0.000004122 0.000025031 0.000018391 -0.000004979 -0.000002903 -0.000000613 -0.000013123 0.000005048 0.000000156 0.000007245 -0.000013802 -0.000013738 0.000014273 -0.000014813 0.000001739 0.000004314 0.000007067 -0.000005301 -0.000002030 0.000001822 -0.000007304 0.000009516 0.000000294 0.000001486 -0.000006848 0.000008562 0.000003933 -0.000002718 0.000000352 0.000008630 225.16990959999987 AuxInfo=1/0/N:13,12,7,14,8,11,10,15,9,2,3,4,6,5,1/E:(11,12)/CRV:2.3,4.3,6.3,7.3,8.3,9.3,13.2,14.2/rA:24SFFFN2N2CCC3C3C3C3CC3C3HHHHHHHHH/rB:;;;;;;s1s7;s1s5s6;s2s7;s5;s11;s11;s6s12;s3s4s10;s7;s7;s8;s8;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000078585 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H9F3N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.16990959999987 0 1 AuxInfo=1/0/N:13,12,7,14,8,11,10,15,9,2,3,4,6,5,1/E:(11,12)/CRV:2.3,4.3,6.3,7.3,8.3,9.3,13.2,14.2/rA:24SFFFN2N2CCC3C3C3C3CC3C3HHHHHHHHH/rB:;;;;;;s1s7;s1s5s6;s2s7;s5;s11;s11;s6s12;s3s4s10;s7;s7;s8;s8;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11907.inp" -scrdir="/scratch/" chk=000078585-Freq.chk nprocshared=8 mem=31GB #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 000078585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 19 19 19 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000123 0.000040 0.088037 0.034525 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.213249e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1052.2724256927 176 408 176 60 60 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 24 24 24 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 0 225.16990959999987 AuxInfo=1/0/N:13,12,7,14,8,11,10,15,9,2,3,4,6,5,1/E:(11,12)/CRV:2.3,4.3,6.3,7.3,8.3,9.3,13.2,14.2/rA:24SFFFN2N2CCC3C3C3C3CC3C3HHHHHHHHH/rB:;;;;;;s1s7;s1s5s6;s2s7;s5;s11;s11;s6s12;s3s4s10;s7;s7;s8;s8;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.964011 0.000000 4.933816 2.800147 0.000000 4.128008 3.661453 2.282115 0.000000 2.750718 5.229707 7.120661 6.676761 0.000000 2.683728 6.176410 7.212154 6.633297 2.443215 0.000000 2.813627 2.454664 3.838067 3.023059 4.434168 5.405756 0.000000 1.895968 3.015099 4.821557 4.171662 2.892963 4.128787 1.544464 0.000000 1.817148 5.113652 6.505600 5.933770 1.365231 1.366205 4.240359 2.849407 0.000000 3.316218 1.411355 2.423698 2.403334 5.176829 5.856842 1.500077 2.546939 4.831544 0.000000 4.015896 6.440034 8.387052 8.022223 1.371171 2.810955 5.789261 4.245407 2.333334 6.505392 0.000000 4.527141 7.375119 9.024371 8.635917 2.422668 2.436460 6.757938 5.244309 2.710724 7.370867 1.419935 0.000000 5.207871 7.008242 9.270608 9.003384 2.462819 4.320840 6.457415 4.959558 3.708715 7.243322 1.510670 2.566111 0.000000 3.951454 7.212218 8.452532 7.973325 2.772128 1.364337 6.543775 5.145364 2.306658 7.041389 2.423997 1.412403 3.833879 0.000000 3.913815 2.357919 1.376559 1.385241 6.179461 6.416843 2.559330 3.664007 5.594538 1.349197 7.507538 8.217295 8.385234 7.689860 0.000000 3.785430 2.724127 4.421265 3.751392 4.931055 6.256065 1.108807 2.154237 5.000447 2.128998 6.223471 7.336335 6.656135 7.297578 3.236519 0.000000 2.950446 3.382198 4.067143 2.603438 4.923131 5.578483 1.104347 2.195430 4.541155 2.136505 6.281010 7.140480 7.055597 6.788900 2.691843 1.779036 0.000000 2.466709 3.981015 5.824981 4.933990 2.770150 4.304288 2.193178 1.100447 3.003686 3.490589 4.022829 5.113106 4.581473 5.176389 4.595581 2.449376 2.574859 0.000000 2.468111 2.684396 4.960210 4.802331 2.699026 4.263165 2.206007 1.099910 2.957402 2.772146 3.944186 5.040780 4.497502 5.119896 4.007936 2.574706 3.117557 1.787850 0.000000 5.620005 8.365165 10.068123 9.726695 3.415738 3.422046 7.812364 6.285964 3.803810 8.426710 2.194694 1.093121 2.811426 2.187970 9.289614 8.346411 8.210978 6.103641 6.027380 0.000000 5.083792 6.411469 8.834494 8.584808 2.522270 4.784136 5.850719 4.441618 3.884768 6.691249 2.150906 3.461660 1.100574 4.574192 7.915483 5.897910 6.515183 4.002891 3.923200 3.867354 0.000000 5.891409 7.369725 9.676639 9.639368 3.201386 4.840536 7.153856 5.679041 4.359601 7.777595 2.168066 2.890414 1.105673 4.207492 8.912015 7.353861 7.841600 5.444528 5.057877 2.875578 1.793920 0.000000 5.898295 7.960907 10.186549 9.748819 3.204146 4.840449 7.180127 5.692405 4.362682 8.094632 2.168272 2.887402 1.105654 4.204562 9.230126 7.342756 7.677209 5.150547 5.368684 2.870471 1.794740 1.779786 0.000000 4.771985 8.104618 9.127887 8.644455 3.866788 2.088724 7.475364 6.136288 3.288594 7.901283 3.434671 2.193705 4.750397 1.095353 8.434536 8.284179 7.652815 6.198763 6.146685 2.550563 5.577388 5.016544 5.011704 0.000000 C9H9F3N2S 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 0 225.16990959999987 AuxInfo=1/0/N:13,12,7,14,8,11,10,15,9,2,3,4,6,5,1/E:(11,12)/CRV:2.3,4.3,6.3,7.3,8.3,9.3,13.2,14.2/rA:24SFFFN2N2CCC3C3C3C3CC3C3HHHHHHHHH/rB:;;;;;;s1s7;s1s5s6;s2s7;s5;s11;s11;s6s12;s3s4s10;s7;s7;s8;s8;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1626012 0.2121655 0.1961517 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= 6328 NPrTT= 32219 LenC2= 5425 LenP2D= 17587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.44D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1154.22876367619 -1154.22561117332 0.003152502862 -1154.42669847404 -0.201087300713 -1154.42800291808 -0.001304444047 -1154.44973971587 -0.021736797788 -1154.45201623060 -0.002276514733 -1154.45215550035 -0.000139269748 -1154.45217208965 -0.000016589299 -1154.45217532085 -0.000003231194 -1154.45213917662 0.000036144223 -1154.45213933096 -0.000000154333 -1154.45213929220 0.000000038755 -1154.45213936460 -0.000000072403 -1154.45213936842 -0.000000003817 -1154.45213936861 -0.000000000189 -1154.45213936863 -0.000000000023 -1154.45213936864 -0.000000000008 -1154.45213937 17 1.150002964995e+03 -4.827087956786e+03 1.470360426729e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200482. IVT= 114278 IEndB= 114278 NGot= 4160749568 MDV= 4039321615 LenX= 4039321615 LenY= 4039290198 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749148 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093556. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.28D-15 1.33D-09 XBig12= 3.49D+02 1.29D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.28D-15 1.33D-09 XBig12= 1.15D+02 2.31D+00. 72 vectors produced by pass 2 Test12= 9.28D-15 1.33D-09 XBig12= 6.42D-01 9.95D-02. 72 vectors produced by pass 3 Test12= 9.28D-15 1.33D-09 XBig12= 4.06D-04 2.11D-03. 60 vectors produced by pass 4 Test12= 9.28D-15 1.33D-09 XBig12= 1.01D-07 3.09D-05. 10 vectors produced by pass 5 Test12= 9.28D-15 1.33D-09 XBig12= 7.99D-12 2.44D-07. 3 vectors produced by pass 6 Test12= 9.28D-15 1.33D-09 XBig12= 1.31D-15 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 361 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.495 7.954 127.150 14.370 -6.434 80.643 320.090 33.484 266.658 32.443 -12.485 136.159 (Enter /mnt/data/applications/G09/g09/l716.exe) PT690.900S 2017-06-13T09:08:33.000+02:00 -88.10112 -24.32021 -24.31810 -24.29506 -14.01914 -14.01810 -10.07837 -10.01655 -10.00187 -9.97786 -9.96408 -9.94498 -9.94128 -9.93049 -9.90964 -7.70243 -5.72561 -5.72021 -5.71217 -1.17856 -1.12962 -1.12075 -0.92471 -0.83324 -0.77655 -0.75519 -0.71935 -0.67890 -0.66904 -0.60776 -0.58239 -0.56542 -0.55000 -0.51921 -0.50386 -0.48416 -0.46621 -0.45837 -0.44593 -0.43237 -0.41214 -0.40822 -0.39718 -0.38852 -0.38630 -0.37979 -0.37725 -0.37366 -0.36404 -0.36046 -0.35697 -0.34562 -0.33360 -0.29659 -0.29079 -0.27788 -0.25975 -0.23288 -0.21196 -0.20748 -0.08416 -0.07071 -0.03855 -0.01582 -0.00534 0.01941 0.02881 0.05421 0.08586 0.09124 0.09882 0.11528 0.11996 0.13060 0.13436 0.15059 0.15354 0.15980 0.17272 0.17696 0.18511 0.19332 0.19881 0.22217 0.22549 0.23494 0.25040 0.26069 0.26390 0.27302 0.27835 0.28987 0.30746 0.31111 0.32162 0.32798 0.33605 0.35143 0.35296 0.35900 0.36887 0.37974 0.38648 0.38759 0.39593 0.41830 0.42411 0.43629 0.44424 0.45185 0.48099 0.49710 0.52535 0.54839 0.55624 0.57504 0.60272 0.61869 0.63458 0.65125 0.66814 0.70372 0.73501 0.76559 0.77309 0.78916 0.80146 0.81240 0.84143 0.85868 0.87003 0.89035 0.90047 0.92004 0.92927 0.94096 0.95605 0.98006 0.99379 0.99797 1.02864 1.04697 1.05463 1.07610 1.10298 1.11931 1.12697 1.14604 1.21611 1.23039 1.28393 1.29306 1.41365 1.43520 1.79482 1.84458 1.92799 5.12611 5.13817 5.26268 7.43348 22.25810 22.35128 22.42922 22.49988 22.50998 22.58005 22.61056 22.61681 22.66271 31.49077 31.52749 52.89600 52.92419 52.96858 191.68865 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 S F F F N N C C C C C C C C C H H H H H H H H H 0.270252 -0.181916 -0.154167 -0.162655 0.005232 0.045725 -0.507584 -0.611593 -0.395893 0.212507 0.241888 -0.284920 -0.767719 -0.280496 0.259964 0.247869 0.260385 0.285785 0.297154 0.240219 0.253708 0.237587 0.236084 0.252582 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 S F F F N N C C C C C C C C C 0.270252 -0.181916 -0.154167 -0.162655 0.005232 0.045725 0.000671 -0.028653 -0.395893 0.212507 0.241888 -0.044701 -0.040340 -0.027914 0.259964 0.00000 1.72580689e+00 1.17179919e+00 -6.27057529e-01 1.89495382e+02 7.95442749e+00 1.27149816e+02 1.43695050e+01 -6.43403296e+00 8.06427610e+01 -24.8737 -4.2423 -0.0012 -0.0005 0.0021 5.7760 6.7127 11.9568 29.7333 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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