Gaussian 09 GINC-KIMIK2070 CBGUSER 000287317 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 303.1444999999999 0 1 AuxInfo=1/0/N:12,14,16,13,10,17,15,11,9,2,1,8,7,5,6,4,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.1,15.1/rA:23ClClSSO1O1N2N2C3C3C3CC3C3C3C3C3HHHHHH/rB:;;;s3;s3;;s7;s3s4s7;;s4s8s10;s3;s10;s10;s1s13;s14;s2s15s16;s12;s12;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24284.inp" -scrdir="/scratch/" chk=000287317.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000287317 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 32 32 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 2 3 3 3 3 4 4 7 7 8 10 10 10 12 12 12 13 13 14 14 15 16 16 15 17 5 6 9 12 9 11 8 9 11 11 13 14 18 19 20 15 21 16 22 17 17 23 1.7116 1.7099 1.447 1.4417 1.7692 1.7349 1.719 1.752 1.3331 1.3336 1.348 1.4531 1.4065 1.4094 1.1053 1.1012 1.1024 1.3959 1.0924 1.3955 1.0952 1.4021 1.398 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 9 9 8 7 3 3 4 11 11 13 4 4 8 3 3 3 18 18 19 10 10 15 10 10 16 1 1 13 14 14 17 2 2 15 3 3 3 3 3 3 4 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 9 12 9 12 12 11 9 11 4 7 7 13 14 14 8 10 10 18 19 20 19 20 20 15 21 21 16 22 22 13 17 17 17 23 23 15 16 16 119.1737 104.4473 109.8339 107.2452 110.1846 104.8184 88.7621 114.2621 113.9279 126.2979 121.3944 112.2999 120.6528 119.2989 120.0481 110.748 123.0311 126.2155 114.1555 113.5788 112.7772 105.4514 104.5518 105.4532 119.1625 121.4068 119.4269 120.3577 119.6322 120.0094 119.5347 119.8274 120.6379 119.4845 120.3937 120.1217 119.8908 119.8031 120.306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 12 12 5 5 5 6 6 6 9 9 9 11 11 9 9 9 8 8 7 7 13 13 14 14 11 11 14 14 11 11 13 13 10 10 21 21 10 10 22 22 1 1 13 13 14 14 23 23 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 9 9 11 11 8 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 7 4 7 4 7 18 19 20 18 19 20 18 19 20 3 7 8 10 11 3 4 4 10 4 8 4 8 15 21 15 21 16 22 16 22 1 17 1 17 17 23 17 23 2 16 2 16 2 15 2 15 -37.3581 143.7371 90.0182 -88.8866 -152.8629 28.2323 -148.6723 -27.7198 92.1859 78.1154 -160.9321 -41.0264 -36.9709 83.9816 -156.1127 -179.0499 -0.0603 0.0437 179.2422 -0.0295 179.11 0.064 -0.0178 -179.1848 27.8502 -153.0789 -152.293 26.7778 -179.526 1.1896 0.6183 -178.6661 179.5259 -0.7784 -0.6164 179.0793 179.897 -0.2003 -0.8042 179.0985 0.1857 -179.9182 -179.5089 0.3872 -0.2025 179.6738 179.895 -0.2287 -179.8882 0.2353 0.2154 -179.661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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 23 23 23 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= 8515 NPrTT= 41412 LenC2= 6776 LenP2D= 20927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.60D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00284 0.00786 0.01338 0.01672 0.01824 0.02004 0.02054 0.02076 0.02086 0.02095 0.02108 0.02118 0.02134 0.02995 0.04681 0.06891 0.07089 0.08815 0.09467 0.12032 0.14005 0.15818 0.15992 0.16003 0.16021 0.16034 0.17356 0.19253 0.22578 0.22746 0.23900 0.24661 0.25000 0.25023 0.25045 0.25175 0.25184 0.25276 0.26791 0.29823 0.30346 0.31601 0.33215 0.33428 0.33640 0.34221 0.34501 0.34537 0.34629 0.34930 0.38407 0.41400 0.41831 0.44998 0.45712 0.45896 0.47035 0.50328 0.53316 0.60107 0.72463 0.98155 RFO step: Lambda=-4.02484137D-07. 1 2 3 0.00195540 0.00000408 0.00000000 0.00000361 0.00000011 0.00000011 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 D47 D48 D49 D50 D51 D52 3.41291 3.40582 3.08019 3.07140 3.63403 3.61734 3.41434 3.49191 2.65537 2.49501 2.54165 2.76711 2.68218 2.69173 2.07543 2.07519 2.07659 2.65781 2.06952 2.65423 2.06582 2.67060 2.67027 2.06635 2.11812 1.83781 1.92565 1.89351 1.89601 1.75732 1.45992 1.96215 1.97453 2.12427 2.11782 2.03952 2.12408 2.07733 2.08177 1.98859 2.14453 2.15006 1.85284 1.85650 1.82482 1.97300 1.97413 1.96783 2.09755 2.11524 2.07040 2.09831 2.07900 2.10588 2.06816 2.11606 2.09897 2.09774 2.10449 2.08095 2.11704 2.07413 2.09202 -0.48679 2.71710 1.80532 -1.27398 -2.48904 0.71484 -2.84883 -0.74298 1.34294 1.07318 -3.10416 -1.01823 -0.91375 1.19209 -3.00516 -3.08101 0.00095 -0.00704 3.13998 -0.01060 3.08723 0.00503 0.01145 -3.13560 -0.00881 3.13872 3.13292 -0.00274 3.14063 -0.00251 -0.00109 3.13895 -3.14148 0.00139 0.00024 -3.14007 -3.14050 0.00106 0.00260 -3.13902 0.00064 -3.14069 3.14093 -0.00039 -0.00084 3.14139 3.14078 -0.00017 3.14154 -0.00068 -0.00032 3.14065 0.00003 0.00003 0.00002 0.00012 -0.00023 0.00006 -0.00018 0.00004 0.00013 0.00022 0.00003 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00004 0.00006 -0.00007 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00003 0.00001 -0.00001 -0.00005 0.00000 0.00002 0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00044 -0.00046 0.00033 0.00041 -0.00005 0.00049 -0.00047 -0.00003 0.00049 0.00019 0.00004 -0.00001 -0.00009 0.00003 -0.00002 0.00000 -0.00003 0.00007 0.00005 -0.00005 0.00000 0.00021 0.00006 0.00004 0.00005 -0.00011 -0.00015 0.00015 0.00009 -0.00005 -0.00006 -0.00032 -0.00014 -0.00024 -0.00010 0.00036 0.00004 0.00002 -0.00006 0.00016 -0.00008 -0.00008 -0.00013 -0.00022 -0.00011 -0.00001 0.00025 0.00015 0.00021 0.00000 -0.00021 -0.00009 0.00009 0.00000 0.00012 0.00002 -0.00014 0.00022 -0.00008 -0.00014 0.00002 0.00012 -0.00014 -0.00021 -0.00050 -0.00013 -0.00042 0.00000 -0.00029 -0.00253 -0.00272 -0.00271 -0.00255 -0.00274 -0.00272 -0.00273 -0.00292 -0.00290 -0.00054 -0.00028 0.00047 0.00038 0.00036 0.00029 0.00003 -0.00057 -0.00049 0.00219 0.00209 0.00209 0.00200 -0.00001 0.00011 0.00009 0.00021 0.00007 0.00003 -0.00002 -0.00007 0.00001 -0.00008 -0.00011 -0.00019 -0.00006 -0.00001 -0.00001 0.00004 -0.00004 -0.00009 0.00004 -0.00001 0.00003 0.00007 -0.00002 0.00002 0.00014 0.00013 -0.00005 0.00000 -0.00081 -0.00001 -0.00043 0.00002 0.00012 0.00020 0.00001 0.00003 0.00004 0.00003 -0.00002 0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00015 0.00000 -0.00012 0.00012 -0.00001 0.00025 0.00018 -0.00014 0.00013 0.00002 -0.00005 0.00002 0.00002 0.00004 -0.00006 -0.00020 0.00020 0.00001 0.00012 0.00009 -0.00019 -0.00004 0.00005 -0.00003 0.00006 -0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00004 0.00003 -0.00007 0.00000 0.00001 -0.00001 -0.00106 -0.00077 -0.00117 -0.00088 -0.00103 -0.00074 -0.00247 -0.00241 -0.00249 -0.00216 -0.00210 -0.00218 -0.00240 -0.00234 -0.00242 0.00028 0.00000 -0.00029 -0.00130 -0.00050 0.00000 0.00027 0.00050 0.00152 0.00071 -0.00039 0.00088 -0.00022 -0.00005 0.00008 -0.00023 -0.00009 0.00002 -0.00009 0.00018 0.00007 0.00008 0.00011 -0.00005 -0.00002 -0.00003 -0.00005 0.00008 0.00006 -0.00004 0.00007 -0.00007 0.00004 0.00003 -0.00008 0.00005 -0.00006 -0.00030 -0.00032 0.00028 0.00041 -0.00086 0.00048 -0.00090 -0.00001 0.00062 0.00039 0.00005 0.00001 -0.00005 0.00007 -0.00005 0.00000 -0.00001 0.00003 0.00005 -0.00004 -0.00002 0.00020 0.00004 0.00005 -0.00011 -0.00010 -0.00027 0.00027 0.00008 0.00019 0.00012 -0.00045 -0.00001 -0.00022 -0.00015 0.00038 0.00006 0.00006 -0.00011 -0.00004 0.00012 -0.00008 -0.00001 -0.00013 -0.00030 -0.00005 0.00030 0.00012 0.00027 -0.00004 -0.00023 -0.00011 0.00012 -0.00001 0.00014 0.00002 -0.00016 0.00026 -0.00006 -0.00020 0.00003 0.00013 -0.00016 -0.00128 -0.00128 -0.00130 -0.00130 -0.00103 -0.00103 -0.00501 -0.00514 -0.00520 -0.00471 -0.00484 -0.00490 -0.00512 -0.00525 -0.00532 -0.00026 -0.00028 0.00019 -0.00091 -0.00014 0.00029 0.00030 -0.00007 0.00103 0.00290 0.00170 0.00298 0.00177 -0.00006 0.00019 -0.00014 0.00011 0.00008 -0.00007 0.00016 0.00001 0.00009 0.00004 -0.00015 -0.00020 -0.00009 -0.00006 0.00007 0.00009 -0.00008 -0.00002 -0.00003 0.00004 0.00005 -0.00001 0.00003 -0.00004 3.41261 3.40549 3.08047 3.07181 3.63317 3.61782 3.41344 3.49190 2.65599 2.49539 2.54169 2.76713 2.68213 2.69180 2.07538 2.07519 2.07658 2.65784 2.06957 2.65419 2.06580 2.67079 2.67032 2.06639 2.11801 1.83771 1.92538 1.89378 1.89609 1.75751 1.46005 1.96170 1.97453 2.12404 2.11766 2.03990 2.12413 2.07739 2.08166 1.98855 2.14465 2.14998 1.85283 1.85637 1.82452 1.97295 1.97443 1.96795 2.09782 2.11519 2.07017 2.09820 2.07912 2.10586 2.06829 2.11608 2.09882 2.09800 2.10444 2.08075 2.11706 2.07426 2.09186 -0.48806 2.71583 1.80402 -1.27528 -2.49007 0.71382 -2.85384 -0.74812 1.33774 1.06847 -3.10900 -1.02313 -0.91887 1.18684 -3.01048 -3.08128 0.00067 -0.00686 3.13907 -0.01074 3.08751 0.00534 0.01138 -3.13456 -0.00591 3.14042 3.13589 -0.00097 3.14058 -0.00232 -0.00122 3.13907 -3.14139 0.00133 0.00040 -3.14006 -3.14041 0.00110 0.00245 -3.13923 0.00055 -3.14075 3.14100 -0.00030 -0.00093 3.14137 3.14075 -0.00014 3.14159 -0.00069 -0.00029 3.14061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000231 0.000042 0.008695 0.001955 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.515954e-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 2 3 3 3 3 4 4 7 7 8 10 10 10 12 12 12 13 13 14 14 15 16 16 15 17 5 6 9 12 9 11 8 9 11 11 13 14 18 19 20 15 21 16 22 17 17 23 1.806 1.8023 1.63 1.6253 1.923 1.9142 1.8068 1.8478 1.4052 1.3203 1.345 1.4643 1.4193 1.4244 1.0983 1.0981 1.0989 1.4065 1.0951 1.4046 1.0932 1.4132 1.413 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 9 9 8 7 3 3 4 11 11 13 4 4 8 3 3 3 18 18 19 10 10 15 10 10 16 1 1 13 14 14 17 2 2 15 3 3 3 3 3 3 4 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 9 12 9 12 12 11 9 11 4 7 7 13 14 14 8 10 10 18 19 20 19 20 20 15 21 21 16 22 22 13 17 17 17 23 23 15 16 16 121.3593 105.2989 110.3315 108.4904 108.6334 100.687 83.6475 112.4228 113.1325 121.7115 121.3419 116.856 121.7008 119.0224 119.2769 113.9376 122.8724 123.1892 106.1599 106.3694 104.5547 113.0445 113.1093 112.7484 120.1808 121.1941 118.6251 120.2243 119.1177 120.658 118.4966 121.2411 120.2624 120.1918 120.5786 119.2296 121.2972 118.8389 119.8638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 5 5 6 6 12 12 5 5 5 6 6 6 9 9 9 11 11 9 9 9 8 8 7 7 13 13 14 14 11 11 14 14 11 11 13 13 10 10 21 21 10 10 22 22 1 1 13 13 14 14 23 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 9 9 11 11 8 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 7 4 7 4 7 18 19 20 18 19 20 18 19 20 3 7 8 10 11 3 4 4 10 4 8 4 8 15 21 15 21 16 22 16 22 1 17 1 17 17 23 17 23 2 16 2 16 2 15 2 -27.8909 155.6784 103.4371 -72.9936 -142.6117 40.9576 -163.2259 -42.5699 76.9449 61.4888 -177.8552 -58.3404 -52.3541 68.3019 -172.1832 -176.529 0.0542 -0.4036 179.9077 -0.6073 176.8851 0.2884 0.656 -179.6565 -0.5045 179.8355 179.5029 -0.157 179.9451 -0.1437 -0.0624 179.8488 -179.9935 0.0798 0.0137 -179.9129 -179.9375 0.0606 0.149 -179.8528 0.0368 -179.9481 179.9623 -0.0226 -0.0483 179.9883 179.9535 -0.0098 179.9968 -0.039 -0.0182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 303.1444999999999 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74382 1.22403 0.97462 1.00943 1.09291 0.91985 1.79963 1.78851 1.80063 0.22687 0.22794 0.22744 0.89184 0.74870 0.89721 0.83750 0.62470 0.91019 0.74382 1.22403 0.97461 1.00950 1.09331 0.91797 1.78257 1.80401 1.80216 0.22827 0.22660 0.22731 0.67473 0.94670 0.91668 0.49480 0.92593 0.94016 0.74089 1.22759 0.97464 1.00649 1.14898 0.42134 1.79862 1.80089 1.80118 0.20869 0.20752 0.20734 0.73538 0.76395 0.76588 0.47077 0.31642 0.25405 0.74108 1.22728 0.97858 1.00575 1.10462 0.84381 1.79194 1.80044 1.80413 0.21084 0.20882 0.20910 0.62925 0.74674 0.78245 0.23337 0.48265 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0.61536 0.81110 0.94545 0.85272 -0.05348 0.02248 0.21474 0.49167 0.19448 0.49568 0.21893 0.49459 0.20535 0.51010 0.21978 0.50917 0.21006 0.51049 0.22199 -1.9436 2.5320 1.8910 3.7101 -127.4519 -131.7064 -131.6531 9.4254 15.4421 -1.3764 2.8186 -1.4359 -1.3826 9.4254 15.4421 -1.3764 106.0782 72.4222 27.9084 -24.7143 125.8527 67.9108 -4.2535 23.3739 -3.9654 11.4054 -9623.8828 -1139.2669 -386.0997 242.0641 625.5735 -99.8544 64.8580 316.9596 79.2326 -1924.1117 -1858.0430 -248.8431 39.5473 79.7392 -26.6019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.1444999999999 AuxInfo=1/0/N:12,14,16,13,10,17,15,11,9,2,1,8,7,5,6,4,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.1,15.1/rA:23ClClSSO1O1N2N2C3C3C3CC3C3C3C3C3HHHHHH/rB:;;;s3;s3;;s7;s3s4s7;;s4s8s10;s3;s10;s10;s1s13;s14;s2s15s16;s12;s12;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.286147 0.000000 8.901705 10.382655 0.000000 5.647639 7.300081 3.258120 0.000000 8.740429 10.650371 1.629965 3.386952 0.000000 9.615622 11.019389 1.625313 4.161693 2.838263 0.000000 7.559385 8.248432 2.842992 2.676376 4.026817 3.521078 0.000000 6.520778 6.901832 4.099406 2.690776 5.059687 4.747355 1.405162 0.000000 7.302096 8.517115 1.923048 1.806790 2.830018 2.884834 1.320300 2.265609 0.000000 4.099990 4.634271 5.776930 2.914772 6.224581 6.482309 3.690606 2.471700 3.888523 0.000000 5.282205 6.097987 4.344594 1.847839 4.930045 5.091999 2.295298 1.344982 2.437251 1.464293 0.000000 10.106010 11.234189 1.914215 4.573124 2.913618 2.879928 3.224278 4.570891 2.954254 6.640954 5.201768 0.000000 2.768331 4.116059 6.431285 3.231514 6.567319 7.167099 4.807002 3.758300 4.681298 1.419349 2.518526 7.511029 0.000000 4.628931 4.090493 6.770278 4.219091 7.407410 7.394091 4.290741 2.894083 4.849113 1.424402 2.489353 7.392246 2.453740 0.000000 1.806033 2.809207 7.835994 4.634801 7.951404 8.539688 6.091392 4.920756 6.066611 2.449450 3.800749 8.877259 1.406453 2.823118 0.000000 4.122424 2.775200 8.114427 5.367348 8.654999 8.729031 5.693112 4.298443 6.195581 2.452736 3.781049 8.776128 2.825648 1.404559 2.445938 0.000000 2.811833 1.802282 8.585776 5.540967 8.898283 9.242191 6.466589 5.141691 6.715339 2.832216 4.296224 9.444249 2.445130 2.442478 1.413218 1.413048 0.000000 10.147909 10.972874 2.457773 4.750003 3.781427 3.071956 2.795314 4.127607 2.981110 6.421711 5.002988 1.098269 7.452171 6.993040 8.777775 8.391539 9.196635 0.000000 9.861462 11.017861 2.460687 4.530622 2.976330 3.774829 3.448850 4.633944 3.141161 6.526889 5.159689 1.098141 7.339088 7.291428 8.674226 8.633070 9.255132 1.832026 0.000000 11.064777 12.292434 2.434954 5.466013 3.214392 3.020927 4.241404 5.617615 3.895105 7.681659 6.231007 1.098885 8.509333 8.459265 9.890829 9.846657 10.497503 1.833332 1.829401 0.000000 2.862066 4.966346 6.039825 2.786445 5.948480 6.809990 4.904702 4.114951 4.479601 2.196370 2.773298 7.288041 1.095143 3.456650 2.157141 3.920546 3.427519 7.379859 7.107728 8.223510 0.000000 5.721940 4.950870 6.626694 4.532741 7.464547 7.190007 3.917928 2.540959 4.745736 2.177016 2.686535 7.028059 3.440135 1.093186 3.916244 2.175712 3.437438 6.490538 6.980483 8.090938 4.358504 0.000000 4.979999 2.884742 8.932398 6.347130 9.573613 9.502096 6.360220 4.956370 7.013355 3.448071 4.662671 9.460986 3.919024 2.175101 3.431862 1.093463 2.168262 8.983341 9.329114 10.535616 5.013805 2.518253 0.000000 0.9243025 0.1123180 0.1028561 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= 194 194 194 194 194 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 8515 NPrTT= 41412 LenC2= 6697 LenP2D= 20513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.47D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 191 191 191 191 191 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2320.74769736340 -2320.33045679122 0.417240572180 -2321.13656783113 -0.806111039913 -2321.24013137364 -0.103563542503 -2321.32272490188 -0.082593528249 -2321.33663897399 -0.013914072108 -2321.34188369024 -0.005244716245 -2321.34220040990 -0.000316719663 -2321.34227594307 -0.000075533174 -2321.34227914087 -0.000003197793 -2321.34228125415 -0.000002113279 -2321.34229888957 -0.000017635421 -2321.34229879417 0.000000095402 -2321.34229864036 0.000000153801 -2321.34229912968 -0.000000489315 -2321.34229915829 -0.000000028608 -2321.34229915877 -0.000000000485 -2321.34229915894 -0.000000000169 -2321.34229915891 0.000000000033 -2321.34229915895 -0.000000000040 -2321.34229916 20 2.316393706705e+03 -8.746139327719e+03 2.479679642701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754147. IVT= 158552 IEndB= 158552 NGot= 402653184 MDV= 137868118 LenX= 137868118 LenY= 137821881 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.64680298e-01 9.96157478e-01 7.43991989e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 16 16 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.018872265 -0.041847846 0.014475070 -0.047658936 0.001870109 -0.001137585 -0.038511172 0.090199851 0.064837420 -0.008773874 -0.065907659 -0.008435377 0.012231107 -0.172872194 0.087916918 0.049630834 0.017823615 -0.191876405 0.039514442 0.009386887 -0.001246483 -0.040416548 0.021428274 0.003395793 -0.030388494 0.039453605 0.010918382 0.008252013 0.002073490 0.000398175 -0.000578879 0.016991828 0.002451946 0.040569228 0.064932850 0.047337854 0.001462427 -0.002307152 -0.000594513 0.003918484 0.012470037 -0.002393612 0.017293012 0.020499105 -0.007368876 0.001577702 0.008024712 -0.002136904 0.025877580 0.003814428 -0.001065214 -0.006708749 -0.005425495 -0.005939389 -0.006487336 -0.007885549 -0.001859139 -0.002144676 -0.009759102 -0.008338224 0.000643099 -0.001309828 0.000594074 0.000557572 -0.001560743 0.000224183 -0.000986569 -0.000093220 -0.000158092 0.191876405 0.041213881 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2321.44026533160 -2321.44035033672 -0.000085005122 -2321.44034605586 0.000004280862 -2321.44035151834 -0.000005462478 -2321.44048367512 -0.000132156781 -2321.44048277702 0.000000898101 -2321.44048327675 -0.000000499729 -2321.44048383602 -0.000000559274 -2321.44048399229 -0.000000156270 -2321.44048400182 -0.000000009525 -2321.44048400245 -0.000000000637 -2321.44048400255 -0.000000000095 -2321.44048400251 0.000000000034 -2321.44048400251 0.000000000009 -2321.44048400 14 2.314087128845e+03 -8.621924136511e+03 2.419435501896e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754147. IVT= 158552 IEndB= 158552 NGot= 402653184 MDV= 137868118 LenX= 137868118 LenY= 137821881 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= 23005 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 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 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 -100.736894 -100.735132 -88.320296 -88.178447 -18.782518 -18.781466 -14.088446 -14.079716 -10.022269 -10.021095 -10.010693 -10.009883 -9.978578 -9.966814 -9.965497 -9.958746 -9.954821 -9.215768 -9.214014 -7.911952 -7.778918 -7.041916 -7.040277 -7.027865 -7.026933 -7.025910 -7.025254 -5.931400 -5.930451 -5.928997 -5.800190 -5.796613 -5.790751 -1.002286 -0.987106 -0.896204 -0.865524 -0.827736 -0.808160 -0.796103 -0.781888 -0.737716 -0.722421 -0.706947 -0.647678 -0.620376 -0.599981 -0.574424 -0.538513 -0.508412 -0.481684 -0.470096 -0.458378 -0.450389 -0.442834 -0.431876 -0.431484 -0.424807 -0.418748 -0.411288 -0.402218 -0.396900 -0.379133 -0.364776 -0.346153 -0.326520 -0.312881 -0.306873 -0.304851 -0.298527 -0.288475 -0.267879 -0.266787 -0.264281 -0.256629 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0.13553 0.32071 -0.90849 0.28834 -1.06321 0.57614 0.05531 0.61951 0.32064 0.00454 0.03887 0.44349 0.02915 -0.18050 0.15439 0.01689 -0.06898 -1.12479 0.08042 0.42640 0.26438 0.47790 0.14652 0.11588 -0.90435 1.17071 -2.31572 0.70682 0.65596 0.41200 -0.26291 0.31136 -0.53586 1.60677 -2.43154 -1.37276 0.25281 -0.19570 2.98757 0.16356 -0.04886 0.00026 0.00651 0.01603 -0.04410 -0.06418 0.05239 0.03021 -0.00025 -0.00040 0.03220 -0.06661 0.08299 -0.01731 0.00445 -0.23880 0.14900 -0.06405 0.00423 0.02947 0.00181 -0.12822 -0.11482 0.02942 -0.00463 0.09975 0.00373 -0.00866 -0.00305 -0.00202 -0.00214 0.00359 -0.05018 0.02882 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74385 1.22399 0.97497 1.00970 1.09509 0.92329 1.79931 1.78604 1.80182 0.22725 0.22854 0.22767 0.88327 0.71196 0.90849 0.86390 0.63021 0.95059 0.74385 1.22399 0.97494 1.00977 1.09560 0.92124 1.78100 1.80395 1.80222 0.22888 0.22685 0.22761 0.64806 0.94297 0.91367 0.53215 0.94310 0.95719 0.74104 1.22737 0.97789 1.00522 1.13116 0.63282 1.79620 1.79764 1.79734 0.21016 0.20874 0.20801 0.68077 0.71081 0.71484 0.51126 0.40656 0.30220 0.74114 1.22719 0.97983 1.00526 1.10812 0.86716 1.79065 1.79734 1.80515 0.21149 0.20990 0.20939 0.60532 0.69831 0.78849 0.29220 0.49422 0.79280 1.13289 0.85890 0.98016 1.02309 1.22796 0.95287 1.07218 0.51085 0.35200 0.42658 1.13291 0.85888 0.98197 1.02420 1.17941 1.23464 0.83450 0.47975 0.50175 0.28516 1.16003 0.83002 0.90967 0.77914 0.91944 1.04437 0.87337 0.06189 0.12959 0.26690 1.16005 0.82992 0.91080 0.80931 0.84545 1.08413 0.89656 0.03862 0.22726 0.27325 1.17468 0.81379 0.78693 0.62918 0.83578 0.84030 0.83036 0.09858 0.09889 0.26566 1.17432 0.81389 0.75437 0.43629 0.88204 0.92623 0.81079 -0.21280 -0.30953 0.19119 1.17459 0.81372 0.76894 0.68082 0.93316 0.79901 0.79173 -0.09344 0.17862 0.27070 1.17433 0.81424 0.73781 0.79255 0.92406 0.83389 0.92411 0.20559 0.13596 0.17521 1.17435 0.81396 0.75072 0.56046 0.90569 0.93772 0.77696 0.04204 0.14328 0.21811 1.17439 0.81401 0.75675 0.55927 0.92155 0.93770 0.75007 0.08440 0.14735 0.21076 1.17444 0.81392 0.74060 0.67695 0.91150 0.80391 0.83651 -0.02733 -0.08697 0.23122 1.17438 0.81406 0.75436 0.52909 0.92688 0.92008 0.76952 0.00192 0.08344 0.21757 1.17447 0.81393 0.74588 0.66502 0.77474 0.93720 0.83017 -0.03841 -0.02367 0.23276 0.49805 0.20218 0.50038 0.22466 0.50016 0.21258 0.50870 0.22863 0.50867 0.19922 0.50923 0.22198 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 Cl Cl S S O O N N C C C C C C C C C H H H H H H 0.010068 0.022949 0.939984 0.376053 -0.537460 -0.513153 0.025590 -0.075356 -0.374155 0.533213 -0.317850 -0.717748 -0.323299 -0.356246 -0.074755 -0.191306 -0.112097 0.299769 0.274965 0.287260 0.262665 0.292112 0.268796 0.00000 -6.70212059e-01 1.30169929e+00 9.46068709e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7035 3.3086 2.4047 4.4307 -133.1738 -130.6519 -133.9867 11.0691 14.4701 1.8632 -0.5697 1.9523 -1.3826 11.0691 14.4701 1.8632 101.8166 89.4923 19.9378 -25.4706 147.8764 64.6502 -5.8045 30.1889 -1.1351 12.2153 -10414.3031 -1267.4933 -358.2959 326.8630 591.5731 -63.8467 79.9499 286.4584 80.4081 -2053.0747 -1986.1093 -280.8255 52.8586 66.3000 2.4458 0 -2321.440484 5.184E-9 8.5E-5 -0.4235447,1.4514715,-1.0279268,8.2296279,10.7581652,1.3852611 C01 [X(C9H6Cl2N2O2S2)] -0.6702121 1.3016993 0.9460687 @ -0.000019468 -0.000026404 0.000006916 -0.000027070 -0.000001924 -0.000001160 -0.000309277 0.000081660 0.000085723 0.000173022 0.000104611 -0.000051263 0.000029082 -0.000015281 0.000012059 0.000032867 -0.000027136 -0.000109019 0.000127043 0.000232719 -0.000040347 -0.000124743 0.000021977 0.000007098 0.000097289 -0.000430788 0.000062093 0.000040479 -0.000011794 -0.000003713 -0.000059743 -0.000040814 0.000041225 0.000048170 0.000080544 0.000026295 -0.000030029 0.000064438 -0.000014986 -0.000012567 0.000047231 -0.000027483 0.000042450 -0.000046059 0.000007276 0.000057808 -0.000038962 0.000004123 -0.000029135 0.000052792 -0.000006644 0.000009146 -0.000008532 0.000005367 -0.000017566 0.000006718 -0.000007132 -0.000007877 -0.000035262 0.000003216 0.000004827 -0.000012980 0.000002924 -0.000010038 -0.000002122 0.000000677 -0.000014671 0.000005368 -0.000003246 303.1444999999999 AuxInfo=1/0/N:12,14,16,13,10,17,15,11,9,2,1,8,7,5,6,4,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.1,15.1/rA:23ClClSSO1O1N2N2C3C3C3CC3C3C3C3C3HHHHHH/rB:;;;s3;s3;;s7;s3s4s7;;s4s8s10;s3;s10;s10;s1s13;s14;s2s15s16;s12;s12;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000287317 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H6Cl2N2O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.1444999999999 0 1 AuxInfo=1/0/N:12,14,16,13,10,17,15,11,9,2,1,8,7,5,6,4,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.1,15.1/rA:23ClClSSO1O1N2N2C3C3C3CC3C3C3C3C3HHHHHH/rB:;;;s3;s3;;s7;s3s4s7;;s4s8s10;s3;s10;s10;s1s13;s14;s2s15s16;s12;s12;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25013.inp" -scrdir="/scratch/" chk=000287317-Freq.chk nprocshared=4 mem=3GB #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 000287317 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 32 32 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000418 0.000087 0.018475 0.005305 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.614628e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1566.9610248184 214 480 214 78 78 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 23 23 23 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 0 303.1444999999999 AuxInfo=1/0/N:12,14,16,13,10,17,15,11,9,2,1,8,7,5,6,4,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.1,15.1/rA:23ClClSSO1O1N2N2C3C3C3CC3C3C3C3C3HHHHHH/rB:;;;s3;s3;;s7;s3s4s7;;s4s8s10;s3;s10;s10;s1s13;s14;s2s15s16;s12;s12;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.286147 0.000000 8.901706 10.382654 0.000000 5.647639 7.300081 3.258120 0.000000 8.740429 10.650371 1.629965 3.386952 0.000000 9.615623 11.019389 1.625313 4.161693 2.838263 0.000000 7.559385 8.248431 2.842992 2.676376 4.026817 3.521078 0.000000 6.520778 6.901832 4.099406 2.690776 5.059687 4.747355 1.405161 0.000000 7.302097 8.517115 1.923048 1.806791 2.830018 2.884834 1.320300 2.265609 0.000000 4.099991 4.634270 5.776930 2.914773 6.224581 6.482309 3.690605 2.471701 3.888524 0.000000 5.282206 6.097987 4.344594 1.847840 4.930045 5.091999 2.295297 1.344981 2.437251 1.464294 0.000000 10.106010 11.234189 1.914215 4.573123 2.913618 2.879928 3.224278 4.570890 2.954254 6.640954 5.201767 0.000000 2.768332 4.116059 6.431285 3.231514 6.567318 7.167099 4.807001 3.758299 4.681298 1.419348 2.518526 7.511029 0.000000 4.628931 4.090493 6.770278 4.219091 7.407409 7.394091 4.290741 2.894083 4.849113 1.424402 2.489353 7.392246 2.453740 0.000000 1.806033 2.809206 7.835994 4.634802 7.951404 8.539689 6.091391 4.920756 6.066612 2.449450 3.800750 8.877259 1.406453 2.823117 0.000000 4.122424 2.775199 8.114427 5.367348 8.654999 8.729031 5.693111 4.298443 6.195581 2.452736 3.781050 8.776128 2.825648 1.404559 2.445937 0.000000 2.811834 1.802282 8.585776 5.540967 8.898283 9.242191 6.466588 5.141692 6.715339 2.832216 4.296224 9.444249 2.445131 2.442477 1.413218 1.413048 0.000000 10.147909 10.972874 2.457773 4.750002 3.781427 3.071956 2.795314 4.127607 2.981109 6.421711 5.002987 1.098270 7.452170 6.993040 8.777775 8.391539 9.196635 0.000000 9.861462 11.017860 2.460687 4.530621 2.976330 3.774829 3.448850 4.633943 3.141160 6.526889 5.159688 1.098141 7.339087 7.291427 8.674226 8.633070 9.255132 1.832027 0.000000 11.064777 12.292434 2.434954 5.466014 3.214392 3.020928 4.241405 5.617615 3.895105 7.681659 6.231007 1.098885 8.509333 8.459265 9.890830 9.846657 10.497504 1.833333 1.829402 0.000000 2.862066 4.966345 6.039825 2.786445 5.948480 6.809990 4.904702 4.114951 4.479601 2.196370 2.773298 7.288041 1.095142 3.456649 2.157140 3.920545 3.427519 7.379859 7.107727 8.223510 0.000000 5.721940 4.950870 6.626693 4.532741 7.464546 7.190006 3.917927 2.540958 4.745736 2.177016 2.686534 7.028059 3.440134 1.093186 3.916245 2.175713 3.437438 6.490537 6.980483 8.090938 4.358504 0.000000 4.980000 2.884742 8.932398 6.347131 9.573613 9.502097 6.360220 4.956370 7.013356 3.448071 4.662671 9.460987 3.919024 2.175101 3.431862 1.093464 2.168262 8.983341 9.329114 10.535617 5.013805 2.518254 0.000000 C9H6Cl2N2O2S2 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 0 303.1444999999999 AuxInfo=1/0/N:12,14,16,13,10,17,15,11,9,2,1,8,7,5,6,4,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.1,15.1/rA:23ClClSSO1O1N2N2C3C3C3CC3C3C3C3C3HHHHHH/rB:;;;s3;s3;;s7;s3s4s7;;s4s8s10;s3;s10;s10;s1s13;s14;s2s15s16;s12;s12;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9243024 0.1123180 0.1028561 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= 8515 NPrTT= 41412 LenC2= 6697 LenP2D= 20513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.47D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 190 190 191 191 191 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2320.80897928492 -2318.86024056203 1.948738722891 -2320.10924642150 -1.249005859468 -2320.57871872616 -0.469472304658 -2321.34011546450 -0.761396738338 -2321.34034027331 -0.000224808811 -2321.18368680789 0.156653465421 -2321.42815994094 -0.244473133054 -2321.43877455430 -0.010614613359 -2321.44014810930 -0.001373555001 -2321.44034708793 -0.000198978627 -2321.44035250001 -0.000005412077 -2321.44035525903 -0.000002759021 -2321.44048688012 -0.000131621088 -2321.44048510809 0.000001772029 -2321.44048725684 -0.000002148751 -2321.44048700177 0.000000255066 -2321.44048739485 -0.000000393078 -2321.44048740901 -0.000000014165 -2321.44048740949 -0.000000000481 -2321.44048740957 -0.000000000077 -2321.44048740964 -0.000000000073 -2321.44048740961 0.000000000039 -2321.44048741 23 2.314087199553e+03 -8.621924449335e+03 2.419435737554e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754491. IVT= 158896 IEndB= 158896 NGot= 402653184 MDV= 137867774 LenX= 137867774 LenY= 137821537 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= 23005 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269602865. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.47D-14 1.39D-09 XBig12= 8.81D+02 2.15D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.47D-14 1.39D-09 XBig12= 3.79D+02 3.83D+00. 69 vectors produced by pass 2 Test12= 1.47D-14 1.39D-09 XBig12= 2.45D+00 1.69D-01. 69 vectors produced by pass 3 Test12= 1.47D-14 1.39D-09 XBig12= 3.82D-03 6.19D-03. 67 vectors produced by pass 4 Test12= 1.47D-14 1.39D-09 XBig12= 2.30D-06 1.32D-04. 21 vectors produced by pass 5 Test12= 1.47D-14 1.39D-09 XBig12= 3.34D-10 1.49D-06. 3 vectors produced by pass 6 Test12= 1.47D-14 1.39D-09 XBig12= 7.31D-14 4.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 367 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.547 -2.306 173.822 0.146 -1.694 89.464 589.073 -15.826 461.853 21.994 -26.115 191.893 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1210.100S 2018-04-15T13:12:49.000+02:00 -100.73689 -100.73513 -88.32029 -88.17845 -18.78251 -18.78146 -14.08844 -14.07972 -10.02227 -10.02109 -10.01070 -10.00988 -9.97858 -9.96681 -9.96550 -9.95875 -9.95482 -9.21576 -9.21401 -7.91194 -7.77892 -7.04191 -7.04027 -7.02786 -7.02693 -7.02591 -7.02525 -5.93139 -5.93044 -5.92899 -5.80019 -5.79662 -5.79075 -1.00228 -0.98710 -0.89620 -0.86552 -0.82773 -0.80816 -0.79610 -0.78189 -0.73771 -0.72242 -0.70695 -0.64768 -0.62038 -0.59998 -0.57442 -0.53851 -0.50841 -0.48168 -0.47010 -0.45838 -0.45039 -0.44283 -0.43188 -0.43148 -0.42481 -0.41875 -0.41129 -0.40222 -0.39690 -0.37913 -0.36478 -0.34615 -0.32652 -0.31288 -0.30687 -0.30485 -0.29852 -0.28847 -0.26788 -0.26678 -0.26428 -0.25663 -0.25489 -0.25173 -0.24555 -0.13973 -0.10570 -0.09283 -0.08477 -0.07459 -0.06424 -0.06136 -0.04089 -0.03189 -0.00918 0.00674 0.03329 0.06122 0.07738 0.09211 0.10872 0.11810 0.12146 0.12943 0.14236 0.16181 0.17160 0.18818 0.18933 0.21009 0.22052 0.22770 0.22894 0.23816 0.26137 0.26534 0.28626 0.29176 0.29409 0.30340 0.30818 0.32277 0.32681 0.34648 0.35093 0.35166 0.36278 0.36713 0.38027 0.38375 0.40417 0.40846 0.41843 0.42171 0.45742 0.46219 0.46870 0.48835 0.49443 0.50401 0.50997 0.51604 0.52836 0.55321 0.56173 0.57497 0.57584 0.59230 0.60033 0.61215 0.61784 0.63545 0.63834 0.64590 0.65254 0.68658 0.69375 0.70093 0.70645 0.71781 0.73866 0.76060 0.76577 0.79441 0.82135 0.84671 0.85670 0.86986 0.87861 0.89138 0.92112 0.94259 0.96143 0.97930 1.02562 1.03196 1.06006 1.08268 1.09895 1.13324 1.15547 1.20471 1.24860 1.30424 1.34757 1.40600 1.43613 1.48132 5.03060 5.03928 5.04415 5.06344 5.07908 5.18477 5.82713 5.82908 5.86335 5.86782 5.89148 5.92888 7.34231 7.43250 8.72657 8.88137 22.22719 22.38578 22.44872 22.49129 22.51821 22.56454 22.63868 22.65663 22.73667 31.39891 31.49972 41.38744 41.40859 191.59056 191.69641 217.62185 217.79480 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 Cl Cl S S O O N N C C C C C C C C C H H H H H H 0.010048 0.023005 0.940057 0.376215 -0.537474 -0.513169 0.025626 -0.075290 -0.374263 0.533001 -0.317993 -0.717756 -0.323247 -0.356178 -0.074716 -0.191208 -0.112173 0.299770 0.274964 0.287251 0.262634 0.292113 0.268781 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 Cl Cl S S O O N N C C C C C C C C C 0.010048 0.023005 0.940057 0.376215 -0.537474 -0.513169 0.025626 -0.075290 -0.374263 0.533001 -0.317993 0.144228 -0.060612 -0.064065 -0.074716 0.077573 -0.112173 0.00000 -6.90517534e-01 -1.14225065e+00 -1.12114470e+00 3.45547465e+02 -2.30566177e+00 1.73822372e+02 1.46084638e-01 -1.69399432e+00 8.94635947e+01 -3.6580 -2.6654 -0.0025 -0.0022 -0.0017 2.5570 18.1431 30.1864 41.7158 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 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 18.1337 30.1551 41.7063 54.1630 81.8722 116.4505 129.0802 140.1943 147.8221 179.7406 186.1304 218.6667 241.1309 256.7199 278.6868 309.0276 336.5759 368.7067 386.9132 392.3510 432.7053 433.9229 517.6315 523.9676 565.5370 577.7232 602.3718 623.3032 640.1545 679.5398 707.8336 764.3134 803.7150 838.7167 881.6080 900.6442 908.6617 958.4996 971.5218 981.7047 991.9485 1005.5459 1024.6077 1125.0281 1151.2216 1212.2363 1259.2230 1301.7261 1346.6574 1358.7013 1381.4838 1411.1964 1414.0179 1416.0216 1480.4916 1554.4756 1593.7054 3031.9800 3151.5143 3166.9994 3184.7329 3185.0202 3189.2526 7.0354 9.9615 16.6182 12.0354 7.6496 4.0517 1.4103 3.8368 7.2450 6.8509 21.2880 5.9581 6.3909 14.6082 8.3690 11.5751 8.9231 8.5400 10.6829 10.5249 3.1057 7.5639 8.4757 9.4734 8.8111 10.3940 13.5487 7.3577 9.0915 9.5747 3.2968 9.7505 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