Gaussian 09 GINC-KIMIK2019 CBGUSER 000129580 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 271.1372031999998 0 1 AuxInfo=1/0/N:13,17,12,16,15,10,18,9,11,19,14,20,1,8,7,4,3,5,6,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,19.1/rA:29FOO1O1OO1NNC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s7;s9;s2s10;s9;s10;s3s7s8;s7;s11;s12s16;s1s15;s4s8s18;s2s5s6;s12;s15;s13;s13;s13;s16;s17;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19360.inp" -scrdir="/scratch/" chk=000129580.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129580 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 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 15 15 16 16 17 18 18 11 20 14 19 20 29 20 9 14 15 14 19 28 10 12 11 13 16 17 21 23 24 25 18 22 17 26 27 19 1.3456 1.3624 1.3984 1.2336 1.2257 1.3565 0.9809 1.223 1.4497 1.4246 1.3916 1.4058 1.3845 1.0163 1.395 1.3948 1.3949 1.4963 1.3949 1.3946 1.087 1.0946 1.0947 1.0948 1.331 1.0852 1.3948 1.0866 1.0861 1.4645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 11 20 9 9 14 14 14 19 7 7 10 9 9 11 2 2 10 9 9 17 10 10 10 23 23 24 3 3 7 7 7 18 11 11 17 12 12 16 1 1 15 4 4 8 2 2 5 2 5 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 29 14 15 15 19 28 28 10 12 12 11 13 13 10 16 16 17 21 21 23 24 25 24 25 25 7 8 8 18 22 22 17 26 26 16 27 27 15 19 19 8 18 18 5 6 6 113.973 111.9047 119.9217 120.5728 119.4984 127.63 116.0327 116.2906 120.9075 119.0916 120.0009 119.9903 120.4296 119.5801 120.8475 119.1564 119.9961 120.0072 120.651 119.3418 112.6037 110.0109 111.4486 108.0772 105.5175 109.0043 125.8983 119.1514 114.8952 123.4853 116.0437 120.4691 120.0046 120.4225 119.5729 120.001 120.0051 119.9938 122.3235 116.4941 121.1726 125.0021 121.7548 113.243 109.819 126.2587 123.9222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 20 20 11 11 29 29 14 14 15 15 9 9 15 15 9 9 14 14 19 19 28 28 14 14 28 28 7 7 12 12 7 7 10 10 9 9 13 13 9 9 9 11 11 11 2 2 10 10 9 9 21 21 7 7 22 22 11 11 26 26 1 1 15 15 2 2 2 2 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 11 11 20 20 20 20 9 9 9 9 14 14 14 14 15 15 15 15 14 14 14 14 19 19 19 19 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 10 16 5 6 2 6 10 12 10 12 3 8 3 8 18 22 18 22 3 7 3 7 4 18 4 18 11 13 11 13 17 21 17 21 2 16 2 16 23 24 25 23 24 25 17 26 17 26 16 27 16 27 1 19 1 19 12 27 12 27 4 8 4 8 -90.0788 89.997 179.9486 0.0038 -179.9642 -0.0179 -90.9094 89.0399 90.0639 -89.9868 -4.6894 178.0486 174.3478 -2.9142 -179.5776 -0.0703 1.3915 -179.1011 -174.1712 3.2893 3.2304 -179.3091 178.1002 -1.7644 0.7044 -179.1602 179.9456 -0.0258 -0.0033 -179.9746 -179.9451 0.0008 0.0046 179.9505 -179.928 -0.0044 0.0437 179.9672 160.5769 -78.8035 42.2226 -19.3946 101.225 -137.7489 179.9356 -0.0028 0.0107 -179.9276 0.0017 179.9725 -179.9449 0.0258 179.0643 0.2428 -0.4222 -179.2436 -0.0094 -179.9801 179.9295 -0.0413 1.1029 -179.0276 179.9901 -0.1404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 174 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 29 29 29 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= 9591 NPrTT= 50533 LenC2= 8317 LenP2D= 27510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.38D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00770 0.01236 0.01399 0.01481 0.01593 0.01634 0.01752 0.01808 0.01853 0.01908 0.02104 0.02157 0.02158 0.02159 0.02172 0.02225 0.02252 0.02318 0.02375 0.02555 0.02868 0.04183 0.07286 0.07356 0.10733 0.14737 0.15774 0.15987 0.15990 0.16001 0.16021 0.16042 0.16104 0.16369 0.19149 0.22115 0.22921 0.23623 0.23952 0.24482 0.24813 0.24969 0.24984 0.24993 0.25018 0.25094 0.25453 0.25857 0.27961 0.29966 0.32897 0.34178 0.34290 0.34329 0.35152 0.35196 0.35250 0.35376 0.36470 0.38053 0.40124 0.41559 0.42607 0.42769 0.44400 0.45090 0.45933 0.46510 0.46534 0.46904 0.47302 0.48350 0.50523 0.51735 0.54165 0.56076 0.58140 0.89480 0.93632 0.94323 RFO step: Lambda=-7.96773517D-07. 1 2 3 0.00217837 0.00000524 0.00000000 0.00000294 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.63311 2.71630 2.62709 2.37488 2.37700 2.61685 1.87540 2.35426 2.75763 2.68956 2.64391 2.66215 2.70094 1.93855 2.68498 2.66687 2.67681 2.85875 2.65726 2.66568 2.06887 2.08262 2.08954 2.08104 2.58697 2.06384 2.66450 2.06701 2.06703 2.77284 2.04858 1.89903 2.07987 2.07789 2.12402 2.25980 2.00582 2.01755 2.09096 2.05341 2.13854 2.01365 2.13889 2.13065 2.09668 2.02674 2.15801 2.09145 2.08298 2.10862 1.93524 1.93602 1.93668 1.88152 1.87564 1.89664 2.15351 2.14821 1.98146 2.12451 2.03515 2.12351 2.07853 2.08026 2.12440 2.08571 2.10002 2.09745 2.09392 2.05189 2.13737 2.12231 2.22169 1.93919 1.85971 2.22203 2.20144 -1.24548 1.95749 -3.13675 0.00311 3.13304 -0.00684 -1.37333 1.79289 1.82421 -1.29275 0.06263 -3.08224 -3.13645 0.00187 3.08011 -0.06741 -0.00406 3.13160 -3.14110 0.00375 -0.00738 3.13748 3.13410 -0.00638 0.00042 -3.14006 -3.08918 0.05089 0.02654 -3.11658 3.11147 -0.04757 -0.00478 3.11937 -3.11005 -0.03467 0.03306 3.10844 2.75640 -1.43674 0.67332 -0.38682 1.70322 -2.46990 3.09823 -0.04063 0.02041 -3.11844 -0.01119 3.12908 -3.13508 0.00519 3.13863 0.00093 0.00327 -3.13443 0.00380 -3.13648 -3.14061 0.00230 0.00873 -3.13406 -3.13667 0.00373 -0.00010 0.00021 0.00001 -0.00009 -0.00020 0.00000 -0.00003 -0.00001 -0.00002 0.00014 -0.00006 -0.00002 0.00005 -0.00001 0.00008 0.00005 -0.00003 0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00006 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00004 0.00002 -0.00005 -0.00001 0.00003 -0.00002 0.00019 -0.00012 -0.00007 0.00002 0.00012 -0.00014 -0.00001 -0.00001 0.00002 0.00004 0.00001 -0.00005 -0.00001 -0.00002 0.00006 -0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00006 -0.00001 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00005 -0.00006 -0.00009 -0.00010 0.00001 -0.00002 0.00002 0.00004 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00000 0.00005 0.00000 0.00008 -0.00003 0.00007 -0.00004 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00001 -0.00002 -0.00005 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00004 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00007 0.00004 -0.00006 0.00005 0.00022 0.00013 -0.00005 0.00005 0.00009 0.00016 0.00008 -0.00002 0.00013 -0.00008 0.00002 -0.00007 0.00007 0.00001 -0.00012 -0.00008 0.00007 -0.00004 -0.00006 0.00004 -0.00001 -0.00005 0.00000 0.00009 0.00004 -0.00002 -0.00003 0.00001 -0.00001 -0.00015 -0.00025 0.00010 -0.00006 0.00000 0.00010 0.00000 0.00002 -0.00001 -0.00041 0.00032 0.00010 -0.00015 -0.00015 0.00030 -0.00034 0.00019 0.00016 -0.00002 -0.00011 0.00013 -0.00002 0.00007 -0.00014 0.00012 0.00035 -0.00038 -0.00003 0.00007 -0.00004 -0.00013 0.00004 0.00010 -0.00012 -0.00002 0.00013 0.00003 -0.00001 -0.00002 -0.00018 0.00010 0.00008 -0.00015 0.00016 -0.00001 0.00020 -0.00014 -0.00006 -0.00234 -0.00255 0.00073 0.00082 -0.00044 -0.00053 -0.00318 -0.00387 -0.00416 -0.00486 -0.00041 -0.00024 0.00060 0.00077 0.00053 0.00038 -0.00048 -0.00063 -0.00001 -0.00018 0.00014 -0.00003 0.00111 -0.00064 0.00095 -0.00079 -0.00061 -0.00062 0.00012 0.00011 0.00014 0.00026 -0.00056 -0.00045 0.00016 0.00039 0.00017 0.00039 0.00166 0.00185 0.00132 0.00166 0.00185 0.00132 -0.00024 -0.00019 -0.00044 -0.00039 0.00050 0.00029 0.00039 0.00018 -0.00030 -0.00047 -0.00014 -0.00032 -0.00002 0.00019 -0.00008 0.00014 -0.00109 0.00078 -0.00091 0.00095 -0.00011 -0.00003 0.00003 -0.00005 -0.00007 -0.00013 -0.00007 0.00000 -0.00005 0.00001 0.00005 0.00016 -0.00017 -0.00002 0.00009 0.00014 -0.00007 -0.00001 -0.00006 -0.00009 0.00000 0.00007 0.00008 -0.00020 -0.00008 0.00000 0.00007 0.00000 0.00001 0.00011 -0.00010 -0.00008 0.00010 -0.00003 -0.00012 -0.00005 -0.00003 0.00007 0.00064 -0.00048 -0.00018 0.00015 0.00075 -0.00090 -0.00036 0.00041 -0.00005 0.00008 0.00010 -0.00018 -0.00027 -0.00029 0.00062 -0.00012 -0.00019 0.00024 0.00011 -0.00019 0.00008 0.00007 -0.00005 -0.00002 0.00004 0.00017 -0.00021 -0.00002 0.00001 0.00001 0.00011 -0.00011 0.00000 0.00022 -0.00023 0.00001 -0.00009 0.00008 0.00002 -0.00239 -0.00229 0.00065 0.00081 0.00091 0.00075 0.00268 0.00367 0.00357 0.00456 0.00003 0.00068 -0.00088 -0.00024 -0.00079 -0.00105 0.00012 -0.00014 0.00163 0.00098 0.00093 0.00029 0.00070 -0.00139 0.00140 -0.00069 0.00034 -0.00067 -0.00070 -0.00171 -0.00035 -0.00051 0.00066 0.00049 0.00043 0.00034 0.00142 0.00134 -0.00427 -0.00479 -0.00426 -0.00534 -0.00586 -0.00533 -0.00004 0.00006 0.00008 0.00017 -0.00020 -0.00021 -0.00004 -0.00005 -0.00044 -0.00062 -0.00017 -0.00036 -0.00015 -0.00014 -0.00025 -0.00024 -0.00129 0.00095 -0.00111 0.00114 0.00011 0.00010 -0.00002 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00008 -0.00008 0.00006 0.00009 -0.00010 -0.00001 -0.00002 0.00006 0.00000 -0.00005 -0.00012 -0.00004 -0.00001 0.00002 0.00008 -0.00011 -0.00004 -0.00002 0.00004 0.00001 0.00000 -0.00003 -0.00035 0.00002 0.00004 -0.00003 -0.00001 -0.00005 -0.00001 0.00006 0.00023 -0.00016 -0.00008 0.00000 0.00059 -0.00060 -0.00070 0.00060 0.00011 0.00006 -0.00001 -0.00005 -0.00029 -0.00022 0.00048 0.00000 0.00016 -0.00014 0.00008 -0.00012 0.00004 -0.00006 -0.00001 0.00007 -0.00007 0.00016 -0.00008 0.00001 0.00000 -0.00001 -0.00006 -0.00001 0.00007 0.00007 -0.00007 0.00000 0.00010 -0.00006 -0.00004 -0.00473 -0.00484 0.00137 0.00163 0.00047 0.00022 -0.00050 -0.00020 -0.00059 -0.00029 -0.00038 0.00044 -0.00028 0.00053 -0.00026 -0.00067 -0.00036 -0.00077 0.00161 0.00080 0.00108 0.00026 0.00181 -0.00203 0.00235 -0.00149 -0.00028 -0.00128 -0.00059 -0.00160 -0.00020 -0.00025 0.00010 0.00005 0.00059 0.00073 0.00159 0.00173 -0.00261 -0.00294 -0.00294 -0.00368 -0.00402 -0.00402 -0.00028 -0.00013 -0.00037 -0.00022 0.00030 0.00008 0.00035 0.00013 -0.00073 -0.00110 -0.00030 -0.00067 -0.00017 0.00005 -0.00033 -0.00011 -0.00238 0.00173 -0.00202 0.00209 2.63322 2.71641 2.62707 2.37488 2.37702 2.61688 1.87541 2.35425 2.75771 2.68948 2.64397 2.66224 2.70083 1.93854 2.68495 2.66692 2.67681 2.85870 2.65714 2.66564 2.06887 2.08264 2.08962 2.08094 2.58692 2.06382 2.66454 2.06702 2.06703 2.77281 2.04823 1.89905 2.07992 2.07786 2.12401 2.25974 2.00581 2.01761 2.09119 2.05325 2.13846 2.01365 2.13948 2.13005 2.09598 2.02733 2.15812 2.09151 2.08297 2.10857 1.93495 1.93580 1.93716 1.88152 1.87581 1.89650 2.15359 2.14809 1.98151 2.12445 2.03513 2.12358 2.07846 2.08041 2.12431 2.08572 2.10003 2.09744 2.09385 2.05188 2.13745 2.12238 2.22162 1.93919 1.85982 2.22197 2.20140 -1.25021 1.95265 -3.13538 0.00474 3.13351 -0.00662 -1.37383 1.79269 1.82363 -1.29305 0.06225 -3.08180 -3.13673 0.00240 3.07985 -0.06808 -0.00442 3.13084 -3.13949 0.00455 -0.00630 3.13774 3.13591 -0.00840 0.00277 -3.14154 -3.08945 0.04960 0.02596 -3.11817 3.11126 -0.04782 -0.00469 3.11942 -3.10946 -0.03395 0.03465 3.11017 2.75380 -1.43969 0.67038 -0.39050 1.69920 -2.47392 3.09795 -0.04076 0.02005 -3.11866 -0.01089 3.12917 -3.13473 0.00532 3.13790 -0.00017 0.00297 -3.13510 0.00362 -3.13643 -3.14094 0.00219 0.00635 -3.13233 -3.13869 0.00582 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000049 0.008636 0.002179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.728549e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 15 15 16 16 17 18 18 11 20 14 19 20 29 20 9 14 15 14 19 28 10 12 11 13 16 17 21 23 24 25 18 22 17 26 27 19 1.3934 1.4374 1.3902 1.2567 1.2579 1.3848 0.9924 1.2458 1.4593 1.4233 1.3991 1.4087 1.4293 1.0258 1.4208 1.4112 1.4165 1.5128 1.4062 1.4106 1.0948 1.1021 1.1057 1.1012 1.369 1.0921 1.41 1.0938 1.0938 1.4673 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 11 20 9 9 14 14 14 19 7 7 10 9 9 11 2 2 10 9 9 17 10 10 10 23 23 24 3 3 7 7 7 18 11 11 17 12 12 16 1 1 15 4 4 8 2 2 5 2 5 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 29 14 15 15 19 28 28 10 12 12 11 13 13 10 16 16 17 21 21 23 24 25 24 25 25 7 8 8 18 22 22 17 26 26 16 27 27 15 19 19 8 18 18 5 6 6 117.3749 108.8065 119.168 119.0543 121.6973 129.4768 114.9248 115.5971 119.8032 117.6517 122.5292 115.3736 122.5493 122.0771 120.1307 116.1236 123.645 119.8314 119.3457 120.8152 110.881 110.9256 110.9634 107.8033 107.4664 108.6697 123.3869 123.0834 113.5295 121.7257 116.6053 121.6681 119.091 119.1899 121.7189 119.5023 120.3224 120.1753 119.9726 117.5645 122.4625 121.5994 127.2934 111.1072 106.5536 127.3131 126.1332 -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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 20 20 11 11 29 29 14 14 15 15 9 9 15 15 9 9 14 14 19 19 28 28 14 14 28 28 7 7 12 12 7 7 10 10 9 9 13 13 9 9 9 11 11 11 2 2 10 10 9 9 21 21 7 7 22 22 11 11 26 26 1 1 15 2 2 2 2 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 11 11 20 20 20 20 9 9 9 9 14 14 14 14 15 15 15 15 14 14 14 14 19 19 19 19 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 10 16 5 6 2 6 10 12 10 12 3 8 3 8 18 22 18 22 3 7 3 7 4 18 4 18 11 13 11 13 17 21 17 21 2 16 2 16 23 24 25 23 24 25 17 26 17 26 16 27 16 27 1 19 1 19 12 27 12 27 4 8 4 -71.361 112.1561 -179.7225 0.1781 179.5101 -0.392 -78.686 102.725 104.5198 -74.0692 3.5885 -176.5991 -179.7053 0.1071 176.4772 -3.8625 -0.2327 179.4277 -179.9718 0.2151 -0.4226 179.7644 179.5709 -0.3653 0.0242 -179.912 -176.9968 2.9155 1.5208 -178.5669 178.2738 -2.7254 -0.274 178.7268 -178.193 -1.9867 1.8942 178.1005 157.9304 -82.3194 38.5784 -22.1631 97.5871 -141.5151 177.5154 -2.3277 1.1695 -178.6735 -0.6413 179.2834 -179.6271 0.2975 179.8305 0.0534 0.1873 -179.5898 0.2176 -179.7071 -179.9435 0.1317 0.5 -179.5684 -179.7179 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.1372031999998 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AuxInfo=1/0/N:13,17,12,16,15,10,18,9,11,19,14,20,1,8,7,4,3,5,6,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,19.1/rA:29FOO1O1OO1NNC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s7;s9;s2s10;s9;s10;s3s7s8;s7;s11;s12s16;s1s15;s4s8s18;s2s5s6;s12;s15;s13;s13;s13;s16;s17;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.052661 0.000000 5.517139 5.379883 0.000000 2.883808 8.904108 4.689670 0.000000 9.428421 2.224237 7.222966 10.403643 0.000000 7.386985 2.363136 6.406375 8.781849 2.346113 0.000000 3.686517 4.962019 2.360843 4.148502 6.759170 5.248706 0.000000 3.673928 6.931748 2.344513 2.347137 8.602766 7.267904 2.368775 0.000000 4.853281 3.732204 2.835889 5.606124 5.703145 4.333202 1.459273 3.721671 0.000000 5.756999 2.473208 3.314687 6.474796 4.348200 3.209876 2.491839 4.531891 1.420828 0.000000 6.934606 1.437406 4.425649 7.836524 3.572278 2.820808 3.749396 5.871284 2.397942 1.416505 0.000000 5.392889 4.223817 3.681828 6.339283 6.320708 5.002721 2.456137 4.573655 1.411246 2.483307 2.788341 0.000000 5.841198 2.941975 3.416415 6.267958 4.210892 3.236562 2.960755 4.431624 2.572963 1.512785 2.563394 3.877766 0.000000 4.260450 5.630322 1.256733 3.682977 7.423893 6.221311 1.423254 1.408746 2.485878 3.261575 4.545335 3.416979 3.378117 0.000000 2.391962 5.820884 3.624722 3.665227 7.430706 5.581959 1.399096 2.722665 2.463730 3.444631 4.626655 3.166045 3.800685 2.464887 0.000000 7.354648 2.413163 5.027568 8.406769 4.461746 3.755185 4.265183 6.471405 2.807040 2.488156 1.406163 2.436574 3.873838 5.138098 5.066274 0.000000 6.668738 3.712739 4.711442 7.740792 5.800392 4.767302 3.757070 5.916116 2.441728 2.877099 2.427617 1.410620 4.389660 4.672522 4.460802 1.409993 0.000000 1.393382 7.082434 4.123826 2.443732 8.605019 6.749428 2.417824 2.388794 3.734139 4.677486 5.936973 4.412470 4.772864 2.867173 1.368963 6.416595 5.760272 0.000000 2.446787 7.689919 3.697277 1.257855 9.253811 7.633559 2.892665 1.429274 4.350145 5.243888 6.591697 5.116981 5.144788 2.566632 2.486654 7.150757 6.510142 1.467325 0.000000 8.132236 1.390195 6.239408 9.234455 1.384777 1.245823 5.504419 7.478068 4.431577 3.135179 2.415872 5.053271 3.211216 6.301322 6.113958 3.400118 4.638030 7.325767 8.056977 0.000000 5.068862 5.318432 3.905888 5.984037 7.407986 5.997709 2.647262 4.428451 2.169004 3.462002 3.882908 1.094800 4.741176 3.495367 3.111404 3.435723 2.184190 4.164834 4.838654 6.125194 0.000000 2.653005 5.633400 4.483018 4.586444 7.149380 5.114794 2.125757 3.813738 2.615134 3.488102 4.451983 3.086808 4.019526 3.425410 1.092138 4.774905 4.193743 2.153293 3.485791 5.788946 3.107933 0.000000 6.925563 2.525382 4.067803 7.248413 3.468164 3.118706 4.004957 5.358111 3.451011 2.166003 2.697381 4.627232 1.102077 4.281177 4.900483 4.087933 4.882503 5.862938 6.161902 2.760982 5.574961 5.080787 0.000000 5.429218 3.449082 4.187423 6.182778 4.322547 2.914604 3.230251 4.685538 3.051360 2.169339 3.148016 4.347775 1.105737 3.857888 3.668399 4.421026 4.907014 4.560594 5.111104 3.283709 5.152223 3.730977 1.783930 0.000000 5.591895 3.879615 2.635440 5.534480 5.187331 4.329161 2.705686 3.617609 2.775185 2.166403 3.391291 4.146406 1.101241 2.670094 3.661552 4.588737 4.890016 4.408108 4.480590 4.276002 4.847442 4.168410 1.776472 1.793036 0.000000 8.386781 2.594724 6.016122 9.500375 4.348574 4.039139 5.358703 7.553017 3.900292 3.460700 2.161942 3.440732 4.724910 6.206024 6.132310 1.093816 2.192310 7.489620 8.244308 3.524716 4.360216 5.774158 4.750130 5.250481 5.505413 0.000000 7.293080 4.587385 5.544187 8.432299 6.604328 5.644140 4.632893 6.694056 3.435621 3.970859 3.422840 2.178138 5.483317 5.513327 5.227629 2.176002 1.093825 6.469463 7.237675 5.507187 2.523696 4.903908 5.953998 5.984487 5.961699 2.534923 0.000000 4.509487 7.556689 2.530049 2.535781 9.208737 8.046673 3.286435 1.025838 4.534546 5.250823 6.567267 5.365272 5.037764 2.062755 3.748439 7.190552 6.664960 3.320667 2.088560 8.163443 5.208409 4.839267 5.851608 5.381575 4.093821 8.250199 7.423975 0.000000 9.679661 3.094396 7.926705 10.788670 0.992422 2.440247 7.304275 9.128757 6.334310 4.998639 4.335843 6.998203 4.725812 8.027504 7.836808 5.230227 6.527294 8.963417 9.672745 1.946425 8.066712 7.488611 4.031364 4.620406 5.715858 5.124182 7.327759 9.763049 0.000000 0.6718763 0.1710034 0.1657115 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= 211 212 212 212 212 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9591 NPrTT= 50533 LenC2= 8302 LenP2D= 27396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.99D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 210 210 210 210 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1046.42064171808 -1045.92394159392 0.496700124165 -1046.75426850007 -0.830326906151 -1046.86200570937 -0.107737209305 -1046.89687921014 -0.034873500765 -1046.90643369566 -0.009554485520 -1046.90872147516 -0.002287779501 -1046.90880388758 -0.000082412418 -1046.90882581434 -0.000021926766 -1046.90882853221 -0.000002717867 -1046.90884935692 -0.000020824714 -1046.90884872602 0.000000630908 -1046.90884970332 -0.000000977307 -1046.90884973325 -0.000000029927 -1046.90884978410 -0.000000050847 -1046.90884978669 -0.000000002597 -1046.90884978693 -0.000000000234 -1046.90884978692 0.000000000005 -1046.90884978691 0.000000000017 -1046.90884979 19 1.043519802394e+03 -5.510854939640e+03 1.891461033201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.09122660e+00 -5.70843815e-02 -5.77261391e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 9 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.011856020 -0.025220132 -0.020802038 -0.038022268 -0.025860097 0.023093940 -0.021566193 0.023599111 0.016408068 0.051902022 -0.008652454 0.015090425 -0.009613769 0.009874578 0.025256095 0.015442925 -0.009738206 -0.032216854 0.007592631 0.004355544 0.010566124 -0.006994888 0.000543505 -0.000378094 0.006646038 0.008575888 -0.005768446 0.003950072 -0.017779547 0.021467393 0.028678266 0.028997262 -0.028057000 0.009919194 0.006745944 -0.008445423 0.000972683 -0.003386032 0.008388452 0.008647354 -0.007553130 -0.010666461 -0.036043846 -0.000219017 -0.013645633 -0.010645406 0.005552994 -0.002768838 -0.002371938 0.005670520 -0.004487852 0.011227614 0.016528358 0.022888151 -0.023480104 -0.010676024 -0.021107771 -0.006183312 0.003376777 0.013201054 0.005582617 0.001482433 -0.001217617 -0.004630409 -0.001467456 -0.003733783 -0.005946761 -0.000680006 0.000390130 0.002989445 -0.007749446 -0.000916261 0.006593082 -0.000424817 0.000683740 -0.006368404 0.000099478 0.000559236 -0.001186653 0.003896944 -0.003388212 0.001781469 0.005535872 0.005590414 -0.000727483 -0.005428845 -0.005982941 0.051902022 0.014736851 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1046.92835985650 -1046.92952176988 -0.001161913379 -1046.92951247573 0.000009294143 -1046.92952802667 -0.000015550931 -1046.92961878079 -0.000090754124 -1046.92961410161 0.000004679183 -1046.92961957881 -0.000005477207 -1046.92961967542 -0.000000096605 -1046.92961972006 -0.000000044642 -1046.92961973713 -0.000000017073 -1046.92961973789 -0.000000000758 -1046.92961973792 -0.000000000025 -1046.92961973793 -0.000000000010 -1046.92961974 13 1.042346641452e+03 -5.477515586155e+03 1.875544551263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.300785 -18.846638 -18.841745 -18.794563 -18.770304 -18.768528 -14.099845 -14.074648 -10.105794 -10.069213 -10.042918 -10.018602 -9.999299 -9.997014 -9.985384 -9.959544 -9.943252 -9.942349 -9.941383 -9.913790 -1.132510 -1.079624 -1.010057 -1.003086 -0.978354 -0.972570 -0.929121 -0.878144 -0.817001 -0.757404 -0.736627 -0.719052 -0.667247 -0.656597 -0.636148 -0.628574 -0.584160 -0.566033 -0.550307 -0.536634 -0.516624 -0.491902 -0.478186 -0.472213 -0.459570 -0.451251 -0.449566 -0.441987 -0.435243 -0.412983 -0.407663 -0.403474 -0.395212 -0.390118 -0.384489 -0.377917 -0.373231 -0.367778 -0.352938 -0.350816 -0.347678 -0.339977 -0.327467 -0.310185 -0.297384 -0.272313 -0.265529 -0.262553 -0.258171 -0.249878 -0.235462 -0.228237 -0.100260 -0.078895 -0.069508 -0.056148 -0.054017 -0.005389 0.006672 0.038596 0.048595 0.052193 0.067380 0.072381 0.085568 0.098661 0.101771 0.108675 0.115619 0.123404 0.126852 0.134111 0.137673 0.158198 0.165215 0.180427 0.184796 0.189047 0.190389 0.199023 0.212899 0.221813 0.239454 0.242159 0.245493 0.251617 0.259165 0.263790 0.276175 0.281915 0.289643 0.295201 0.304767 0.310049 0.315692 0.329554 0.331847 0.340390 0.345695 0.350357 0.364843 0.371673 0.374655 0.377969 0.386252 0.391929 0.396690 0.407927 0.415974 0.424759 0.442611 0.454071 0.467900 0.480351 0.483041 0.486539 0.501215 0.516389 0.524472 0.527925 0.559168 0.574991 0.580370 0.588925 0.597139 0.614554 0.622375 0.630674 0.641409 0.658986 0.681604 0.690984 0.700541 0.713000 0.745819 0.751036 0.763798 0.770531 0.779138 0.791970 0.794099 0.814635 0.822843 0.830673 0.862548 0.875294 0.888857 0.889741 0.901089 0.919819 0.930476 0.935222 0.952884 0.959251 0.969413 0.978211 0.994369 1.010569 1.067911 1.104714 1.128037 1.130579 1.139275 1.169322 1.188038 1.210418 1.221246 1.251217 1.288538 1.364805 1.405859 1.487631 1.579028 1.626328 1.686963 1.706062 1.729762 1.920443 22.227511 22.305775 22.326059 22.379100 22.494681 22.524110 22.548977 22.615298 22.616880 22.620242 22.669183 22.761633 31.431021 31.486207 41.421161 41.479775 41.510892 41.535392 41.543273 52.966916 37.167640 29.114977 29.116113 29.117188 29.117055 29.117250 22.044670 22.043796 15.959274 15.958451 15.956922 15.956180 15.955572 15.954742 15.955440 15.954238 15.954141 15.953981 15.955774 15.955129 3.656170 2.459239 2.252462 2.687921 2.583075 2.854328 2.207167 2.163506 1.622112 1.893640 1.609344 1.866244 1.679514 1.682999 1.836180 1.754384 1.893334 1.688777 1.608163 1.898763 1.915891 1.450016 1.664785 1.524754 1.964428 1.484446 2.317319 1.876187 1.625486 1.567638 2.110839 1.313439 2.114307 1.993874 2.499651 1.383348 1.765360 1.949963 1.757463 1.592548 2.376748 1.706452 1.875953 2.377070 2.371377 2.352251 2.116533 2.058408 1.876323 1.412801 2.458379 2.113428 1.936547 1.624188 1.576763 2.347439 2.463837 2.133868 2.421880 2.323781 1.958741 1.864817 1.640970 1.578512 2.108870 1.694818 1.391368 1.754551 2.562025 1.811051 1.801460 1.377790 1.300203 1.747820 1.444368 2.097432 1.433275 1.491651 1.468272 1.733604 1.720960 2.153851 1.799003 1.942058 1.555978 1.751422 1.726701 1.482331 1.448420 1.541618 1.873990 2.296248 1.669735 1.643403 1.846194 1.793442 1.932914 1.856152 1.764438 2.069102 1.740233 1.695357 1.784122 2.119017 2.075411 2.264490 1.734846 2.160457 1.915694 2.333792 2.583900 2.158761 2.530439 2.572173 2.598825 2.332545 2.297509 2.913466 2.397941 1.996269 2.307735 2.377579 2.690282 2.410389 2.253333 2.643893 2.452379 2.440000 2.519099 2.284123 2.413839 2.711949 2.420116 2.565694 2.660888 2.709044 2.675404 2.534702 2.820849 2.672111 2.837235 2.573717 2.603209 2.696275 2.782911 2.820769 2.883475 2.929458 2.803256 3.119340 2.979109 2.905908 3.001869 3.048177 2.856981 2.872366 2.882916 2.891251 3.148327 2.898228 2.790133 2.768114 2.894816 2.831359 2.867736 2.773561 2.960329 2.761555 2.727956 3.679982 3.153411 4.043361 4.834893 5.118854 5.186121 5.207029 5.332264 6.422383 57.405614 57.400200 57.400159 57.395859 57.393303 57.405596 57.409543 57.396005 57.398065 57.396381 57.396472 57.386649 80.075399 80.073112 105.853737 105.844264 105.844348 105.842564 105.843185 135.434444 1.042346641452D+03 PT3395.500S Wed Jul 5 10:47:15 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 F O O O O O N N C C C C C C C C C C C C H H H H H H H H H -0.138770 -0.245128 -0.207660 -0.203068 -0.375906 -0.225690 -0.295436 -0.381761 0.386600 0.190734 0.233549 -0.362777 -0.827189 0.179976 -0.252375 -0.364632 -0.203335 0.192298 0.079551 0.223238 0.262737 0.292544 0.262148 0.252335 0.253808 0.256712 0.244304 0.369352 0.403840 0.00000 -18.76853 -14.09984 -14.07465 -10.10579 -10.06921 -10.04292 -10.01860 -9.99930 -9.99701 -9.98538 -9.95954 -9.94325 -9.94235 -9.94138 -9.91379 -1.13251 -1.07962 -1.01006 -1.00309 -0.97835 -0.97257 -0.92912 -0.87814 -0.81700 -0.75740 -0.73663 -0.71905 -0.66725 -0.65660 -0.63615 -0.62857 -0.58416 -0.56603 -0.55031 -0.53663 -0.51662 -0.49190 -0.47819 -0.47221 -0.45957 -0.45125 -0.44957 -0.44199 -0.43524 -0.41298 -0.40766 -0.40347 -0.39521 -0.39012 -0.38449 -0.37792 -0.37323 -0.36778 -0.35294 -0.35082 -0.34768 -0.33998 -0.32747 -0.31018 -0.29738 -0.27231 -0.26553 -0.26255 -0.25817 -0.24988 -0.23546 -0.22824 -0.10026 -0.07889 -0.06951 -0.05615 -0.05402 -0.00539 0.00667 0.03860 0.04859 0.05219 0.06738 0.07238 0.08557 0.09866 0.10177 0.10868 0.11562 0.12340 0.12685 0.13411 0.13767 0.15820 0.16522 0.18043 0.18480 0.18905 0.19039 0.19902 0.21290 0.22181 0.23945 0.24216 0.24549 0.25162 0.25917 0.26379 0.27618 0.28192 0.28964 0.29520 0.30477 0.31005 0.31569 0.32955 0.33185 0.34039 0.34570 0.35036 0.36484 0.37167 0.37465 0.37797 0.38625 0.39193 0.39669 0.40793 0.41597 0.42476 0.44261 0.45407 0.46790 0.48035 0.48304 0.48654 0.50122 0.51639 0.52447 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13100 0.86129 1.02947 0.91559 1.36161 1.29584 1.25597 0.45727 0.44025 0.41380 1.13233 0.85935 0.94764 0.90046 1.14233 1.06248 1.23582 0.33009 0.22362 0.42860 1.13253 0.85914 0.97491 0.86192 1.22793 1.04671 1.10387 0.38374 0.32720 0.31136 1.13256 0.85911 0.97955 0.85995 1.02801 1.10256 1.23446 0.22208 0.38105 0.41582 1.13236 0.85938 0.95834 0.87960 1.10984 1.11533 1.22397 0.33774 0.31152 0.45260 1.13255 0.85914 0.97772 0.85515 1.16026 1.15660 1.05929 0.37610 0.33550 0.32884 1.15914 0.83104 0.81567 0.76824 0.99042 1.09583 1.01313 0.16292 0.31359 0.14898 1.15921 0.83105 0.83180 0.73128 0.98231 1.09248 1.03744 0.11691 0.34426 0.27830 1.17435 0.81394 0.75676 0.38017 0.79231 0.88892 0.89621 -0.16013 0.01544 0.07953 1.17439 0.81381 0.75916 0.39837 0.90124 0.83916 0.84105 -0.09669 0.07767 0.06932 1.17443 0.81387 0.76773 0.37224 0.80687 0.88005 0.84846 -0.03006 0.07359 0.05145 1.17438 0.81402 0.75441 0.54855 0.94190 0.83501 0.84074 0.13255 0.13658 0.17970 1.17414 0.81429 0.71983 0.74457 0.95206 0.89978 0.89610 0.25265 0.18003 0.17350 1.17444 0.81434 0.79190 0.13867 0.84226 0.82012 0.84294 0.13212 0.12071 0.13474 1.17435 0.81417 0.76234 0.47037 0.92538 0.80673 0.87450 0.06539 0.17585 0.15789 1.17438 0.81403 0.75434 0.56773 0.95424 0.83854 0.82739 0.14341 0.13685 0.15780 1.17439 0.81415 0.75477 0.53797 0.90615 0.85580 0.84931 -0.05471 0.18542 0.18384 1.17434 0.81415 0.76461 0.33244 0.89967 0.83189 0.80524 -0.02152 0.14100 0.05541 1.17449 0.81411 0.79188 0.22603 0.86447 0.79045 0.85222 0.06251 0.15612 0.15920 1.17455 0.81429 0.80953 0.13325 0.81030 0.82253 0.80826 0.10960 0.14774 0.13704 0.51207 0.22803 0.50449 0.19978 0.50895 0.24196 0.50430 0.23609 0.50838 0.22644 0.50965 0.22635 0.51365 0.24263 0.47972 0.15014 0.47310 0.12995 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 F O O O O O N N C C C C C C C C C C C C H H H H H H H H H -0.162088 -0.262713 -0.229310 -0.215156 -0.380680 -0.241145 -0.298954 -0.405035 0.362500 0.222506 0.241384 -0.357839 -0.806956 0.187741 -0.226982 -0.368707 -0.207102 0.202769 0.108521 0.232912 0.259909 0.295733 0.249091 0.259605 0.265181 0.263999 0.243716 0.370143 0.396955 0.00000 -1.89754337e+00 1.44067815e-01 -6.66321276e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8231 0.3662 -1.6936 5.1249 -131.2010 -110.9288 -113.4688 14.8241 5.1426 -14.4977 -12.6682 7.6041 5.0641 14.8241 5.1426 -14.4977 -228.3868 -2.6618 -11.6533 -45.3883 5.9114 6.6849 9.6873 3.7265 -7.9043 22.0755 -6703.6936 -1067.6997 -901.0597 608.0295 194.3294 57.2901 -24.4121 107.0011 28.4134 -1004.9689 -1166.7171 -318.0085 -91.0352 -10.2890 -1.8396 0 -1046.9296197 4.974E-9 8.545E-5 -9.4184763,5.6534414,3.7650348,11.0213712,3.8233992,-10.7786497 C01 [X(C12H9F1N2O5)] -1.8975434 0.1440678 -0.6663213 @ -0.000032029 0.000044690 0.000086022 -0.000115743 -0.000094654 0.000188849 0.000072104 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0.000028189 271.1372031999998 AuxInfo=1/0/N:13,17,12,16,15,10,18,9,11,19,14,20,1,8,7,4,3,5,6,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,19.1/rA:29FOO1O1OO1NNC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s7;s9;s2s10;s9;s10;s3s7s8;s7;s11;s12s16;s1s15;s4s8s18;s2s5s6;s12;s15;s13;s13;s13;s16;s17;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000129580 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H9FN2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.1372031999998 0 1 AuxInfo=1/0/N:13,17,12,16,15,10,18,9,11,19,14,20,1,8,7,4,3,5,6,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,19.1/rA:29FOO1O1OO1NNC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s7;s9;s2s10;s9;s10;s3s7s8;s7;s11;s12s16;s1s15;s4s8s18;s2s5s6;s12;s15;s13;s13;s13;s16;s17;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32055.inp" -scrdir="/scratch/" chk=000129580-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 000129580 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 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 2 0 0 0 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 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| 0.000345 0.000094 0.145488 0.031854 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.209652e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1512.6947989606 218 516 218 72 72 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.1372031999998 AuxInfo=1/0/N:13,17,12,16,15,10,18,9,11,19,14,20,1,8,7,4,3,5,6,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,19.1/rA:29FOO1O1OO1NNC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s7;s9;s2s10;s9;s10;s3s7s8;s7;s11;s12s16;s1s15;s4s8s18;s2s5s6;s12;s15;s13;s13;s13;s16;s17;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.052661 0.000000 5.517139 5.379883 0.000000 2.883807 8.904107 4.689670 0.000000 9.428422 2.224237 7.222966 10.403644 0.000000 7.386985 2.363136 6.406375 8.781848 2.346114 0.000000 3.686517 4.962019 2.360843 4.148501 6.759171 5.248706 0.000000 3.673928 6.931747 2.344512 2.347137 8.602766 7.267903 2.368774 0.000000 4.853281 3.732204 2.835889 5.606123 5.703145 4.333201 1.459273 3.721671 0.000000 5.756999 2.473207 3.314686 6.474796 4.348200 3.209876 2.491840 4.531890 1.420828 0.000000 6.934606 1.437405 4.425649 7.836524 3.572278 2.820807 3.749397 5.871284 2.397942 1.416506 0.000000 5.392889 4.223817 3.681828 6.339283 6.320708 5.002721 2.456137 4.573654 1.411246 2.483306 2.788342 0.000000 5.841198 2.941974 3.416414 6.267957 4.210892 3.236561 2.960755 4.431623 2.572962 1.512784 2.563393 3.877766 0.000000 4.260449 5.630322 1.256733 3.682976 7.423893 6.221311 1.423253 1.408746 2.485878 3.261575 4.545335 3.416979 3.378117 0.000000 2.391962 5.820883 3.624723 3.665227 7.430706 5.581959 1.399096 2.722665 2.463730 3.444632 4.626655 3.166045 3.800685 2.464887 0.000000 7.354648 2.413163 5.027568 8.406769 4.461746 3.755185 4.265183 6.471405 2.807040 2.488156 1.406163 2.436574 3.873838 5.138099 5.066273 0.000000 6.668738 3.712739 4.711442 7.740791 5.800393 4.767302 3.757070 5.916115 2.441728 2.877099 2.427617 1.410619 4.389659 4.672522 4.460802 1.409994 0.000000 1.393382 7.082433 4.123826 2.443732 8.605020 6.749428 2.417824 2.388794 3.734140 4.677486 5.936973 4.412471 4.772864 2.867173 1.368964 6.416595 5.760273 0.000000 2.446787 7.689919 3.697277 1.257854 9.253811 7.633559 2.892665 1.429274 4.350145 5.243888 6.591697 5.116982 5.144788 2.566631 2.486655 7.150758 6.510142 1.467325 0.000000 8.132236 1.390195 6.239407 9.234454 1.384778 1.245824 5.504419 7.478067 4.431577 3.135179 2.415871 5.053271 3.211216 6.301322 6.113958 3.400118 4.638030 7.325767 8.056977 0.000000 5.068862 5.318432 3.905888 5.984037 7.407987 5.997708 2.647262 4.428450 2.169004 3.462001 3.882908 1.094800 4.741176 3.495366 3.111404 3.435723 2.184189 4.164834 4.838654 6.125194 0.000000 2.653005 5.633400 4.483018 4.586444 7.149381 5.114794 2.125757 3.813737 2.615134 3.488102 4.451983 3.086808 4.019525 3.425410 1.092137 4.774906 4.193743 2.153293 3.485791 5.788946 3.107934 0.000000 6.925564 2.525381 4.067803 7.248414 3.468164 3.118705 4.004958 5.358111 3.451011 2.166003 2.697381 4.627232 1.102077 4.281178 4.900483 4.087933 4.882502 5.862938 6.161903 2.760981 5.574961 5.080787 0.000000 5.429218 3.449082 4.187422 6.182778 4.322547 2.914604 3.230250 4.685537 3.051360 2.169339 3.148016 4.347774 1.105737 3.857888 3.668398 4.421026 4.907014 4.560594 5.111104 3.283709 5.152223 3.730976 1.783930 0.000000 5.591895 3.879615 2.635439 5.534480 5.187331 4.329161 2.705687 3.617609 2.775185 2.166403 3.391291 4.146406 1.101242 2.670095 3.661553 4.588737 4.890016 4.408109 4.480590 4.276001 4.847442 4.168410 1.776472 1.793036 0.000000 8.386781 2.594723 6.016121 9.500374 4.348574 4.039138 5.358703 7.553016 3.900292 3.460700 2.161942 3.440732 4.724909 6.206024 6.132309 1.093815 2.192310 7.489620 8.244308 3.524716 4.360216 5.774158 4.750129 5.250481 5.505413 0.000000 7.293080 4.587385 5.544187 8.432299 6.604328 5.644140 4.632893 6.694055 3.435621 3.970859 3.422841 2.178138 5.483316 5.513327 5.227629 2.176002 1.093825 6.469463 7.237676 5.507187 2.523696 4.903909 5.953999 5.984487 5.961700 2.534923 0.000000 4.509487 7.556689 2.530049 2.535781 9.208738 8.046673 3.286435 1.025839 4.534546 5.250823 6.567268 5.365272 5.037765 2.062755 3.748440 7.190552 6.664960 3.320667 2.088560 8.163443 5.208409 4.839268 5.851609 5.381575 4.093821 8.250199 7.423975 0.000000 9.679661 3.094396 7.926705 10.788670 0.992421 2.440247 7.304276 9.128757 6.334309 4.998640 4.335843 6.998203 4.725813 8.027505 7.836808 5.230226 6.527295 8.963417 9.672746 1.946425 8.066712 7.488611 4.031364 4.620407 5.715858 5.124182 7.327759 9.763050 0.000000 C12H9FN2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.1372031999998 AuxInfo=1/0/N:13,17,12,16,15,10,18,9,11,19,14,20,1,8,7,4,3,5,6,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,19.1/rA:29FOO1O1OO1NNC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s7;s9;s2s10;s9;s10;s3s7s8;s7;s11;s12s16;s1s15;s4s8s18;s2s5s6;s12;s15;s13;s13;s13;s16;s17;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6718763 0.1710034 0.1657115 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= 9591 NPrTT= 50533 LenC2= 8302 LenP2D= 27396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.99D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 210 210 210 211 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1046.44634471633 -1045.82402661893 0.622318097394 -1046.53377913416 -0.709752515222 -1046.91101217595 -0.377233041794 -1046.91990410600 -0.008891930048 -1046.92729479115 -0.007390685147 -1046.92931361676 -0.002018825611 -1046.92946048038 -0.000146863628 -1046.92953765090 -0.000077170513 -1046.92954357084 -0.000005919940 -1046.92958296272 -0.000039391883 -1046.92958197900 0.000000983723 -1046.92958352096 -0.000001541965 -1046.92958355842 -0.000000037460 -1046.92958360111 -0.000000042693 -1046.92958360698 -0.000000005863 -1046.92958360732 -0.000000000339 -1046.92958360737 -0.000000000049 -1046.92958360740 -0.000000000033 -1046.92958361 19 1.042346843511e+03 -5.477515953527e+03 1.875544727449e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 939524096 MDV= 654435689 LenX= 654435689 LenY= 654387724 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= 23871 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184704. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.17D-14 1.11D-09 XBig12= 4.92D+02 1.40D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.17D-14 1.11D-09 XBig12= 2.22D+02 2.63D+00. 87 vectors produced by pass 2 Test12= 1.17D-14 1.11D-09 XBig12= 6.57D-01 8.44D-02. 87 vectors produced by pass 3 Test12= 1.17D-14 1.11D-09 XBig12= 7.60D-04 3.78D-03. 77 vectors produced by pass 4 Test12= 1.17D-14 1.11D-09 XBig12= 3.03D-07 4.56D-05. 19 vectors produced by pass 5 Test12= 1.17D-14 1.11D-09 XBig12= 5.03D-11 7.45D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.11D-09 XBig12= 1.49D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 447 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.602 -14.678 137.356 -4.264 -6.722 121.269 425.905 -58.483 255.633 -34.377 -4.741 246.004 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2105.100S Wed Jul 5 10:56:36 2017 -24.30079 -18.84664 -18.84174 -18.79455 -18.77031 -18.76853 -14.09984 -14.07465 -10.10579 -10.06922 -10.04292 -10.01861 -9.99929 -9.99702 -9.98538 -9.95954 -9.94324 -9.94234 -9.94138 -9.91378 -1.13251 -1.07962 -1.01006 -1.00308 -0.97836 -0.97256 -0.92912 -0.87815 -0.81700 -0.75741 -0.73663 -0.71905 -0.66724 -0.65660 -0.63615 -0.62857 -0.58416 -0.56603 -0.55031 -0.53663 -0.51662 -0.49190 -0.47819 -0.47221 -0.45957 -0.45125 -0.44956 -0.44199 -0.43524 -0.41298 -0.40767 -0.40347 -0.39521 -0.39012 -0.38449 -0.37791 -0.37323 -0.36777 -0.35294 -0.35081 -0.34768 -0.33997 -0.32747 -0.31018 -0.29738 -0.27231 -0.26553 -0.26256 -0.25817 -0.24988 -0.23547 -0.22824 -0.10026 -0.07889 -0.06951 -0.05615 -0.05401 -0.00538 0.00667 0.03859 0.04860 0.05220 0.06738 0.07238 0.08557 0.09866 0.10178 0.10869 0.11562 0.12341 0.12685 0.13412 0.13768 0.15820 0.16523 0.18044 0.18479 0.18905 0.19038 0.19902 0.21290 0.22182 0.23946 0.24217 0.24553 0.25162 0.25920 0.26382 0.27621 0.28195 0.28963 0.29521 0.30478 0.31007 0.31569 0.32958 0.33186 0.34041 0.34570 0.35035 0.36490 0.37166 0.37468 0.37799 0.38627 0.39192 0.39667 0.40795 0.41599 0.42477 0.44261 0.45408 0.46789 0.48037 0.48304 0.48655 0.50122 0.51639 0.52447 0.52793 0.55917 0.57499 0.58038 0.58891 0.59715 0.61455 0.62237 0.63066 0.64140 0.65899 0.68160 0.69099 0.70054 0.71298 0.74581 0.75103 0.76380 0.77054 0.77915 0.79196 0.79411 0.81465 0.82284 0.83069 0.86255 0.87530 0.88886 0.88974 0.90109 0.91982 0.93049 0.93523 0.95290 0.95926 0.96945 0.97822 0.99437 1.01056 1.06791 1.10473 1.12805 1.13060 1.13928 1.16934 1.18806 1.21044 1.22126 1.25124 1.28853 1.36481 1.40588 1.48763 1.57902 1.62634 1.68694 1.70606 1.72976 1.92044 22.22751 22.30578 22.32606 22.37910 22.49468 22.52412 22.54898 22.61530 22.61688 22.62025 22.66919 22.76164 31.43102 31.48621 41.42117 41.47978 41.51090 41.53539 41.54327 52.96691 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 F O O O O O N N C C C C C C C C C C C C H H H H H H H H H -0.162083 -0.262747 -0.229301 -0.215133 -0.380697 -0.241160 -0.298882 -0.405042 0.362537 0.222554 0.241428 -0.357864 -0.806845 0.187727 -0.227030 -0.368772 -0.207109 0.202758 0.108459 0.232962 0.259888 0.295741 0.249055 0.259563 0.265166 0.264013 0.243699 0.370155 0.396961 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 17 18 19 20 F O O O O O N N C C C C C C C C C C C C -0.162083 -0.262747 -0.229301 -0.215133 0.016264 -0.241160 -0.298882 -0.034887 0.362537 0.222554 0.241428 -0.097976 -0.033061 0.187727 0.068711 -0.104760 0.036590 0.202758 0.108459 0.232962 0.00000 -1.86633436e+00 4.03382035e-01 -6.47302923e-01 2.23602423e+02 -1.46780617e+01 1.37356123e+02 -4.26361531e+00 -6.72173204e+00 1.21268712e+02 -7.7563 -4.6987 -2.5589 -0.0008 -0.0008 -0.0006 4.7872 23.8717 40.9295 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 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|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 -6.1928 23.6170 40.9141 48.7759 69.7940 81.6238 98.1072 119.7622 165.9875 170.4417 222.8176 252.9445 274.7033 286.6047 313.6580 328.1145 353.5677 365.9305 374.7617 414.3003 453.9171 505.5697 518.9343 527.0329 530.6149 556.3700 559.7953 614.0408 645.7565 678.5718 688.1751 689.4204 712.0894 718.9412 728.4409 769.8763 774.5420 798.9478 807.4851 842.3238 877.8802 913.4883 930.3537 976.3371 979.9925 1046.5083 1067.7289 1070.1707 1082.9230 1131.8964 1168.8626 1173.1758 1195.8490 1230.6900 1237.5601 1280.8456 1323.2784 1328.0055 1370.4206 1373.7027 1387.3993 1399.4788 1439.8171 1463.7771 1468.6717 1493.2548 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