Gaussian 09 GINC-KIMIK2023 CBGUSER 000219438 EM64L-G09RevD.01 28-Nov-2017 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 204.2283999999999 0 1 AuxInfo=1/0/N:9,10,6,7,12,11,13,8,5,4,3,2,1/E:(1,2)(3,4)/CRV:7.3,8.3,11.1,12.1/rA:29SS1O1NNCCC3CCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s2s4;s6;s7;s1;s11;s3s5s12;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20489.inp" -scrdir="/scratch/" chk=000219438.chk nprocshared=4 mem=7GB #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 000219438 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 32 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 8 11 8 13 6 7 8 13 28 29 9 14 15 10 16 17 18 19 20 21 22 23 12 24 25 13 26 27 1.7795 1.8157 1.6713 1.2198 1.4984 1.4942 1.3421 1.3901 1.0073 1.0097 1.5239 1.1194 1.1128 1.5245 1.1164 1.1156 1.0949 1.1018 1.0972 1.0969 1.0997 1.0975 1.5176 1.1131 1.1114 1.5214 1.1137 1.1126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 8 6 6 7 13 13 28 4 4 4 9 9 14 4 4 4 10 10 16 1 1 2 6 6 6 18 18 19 7 7 7 21 21 22 1 1 1 12 12 24 11 11 11 13 13 26 3 3 5 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 11 7 8 8 28 29 29 9 14 15 14 15 15 10 16 17 16 17 17 2 4 4 18 19 20 19 20 20 21 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 5 12 12 104.9918 115.4194 121.143 123.4375 120.1772 122.7562 117.0265 110.9994 109.7599 108.3562 110.2369 111.0028 106.3606 111.3755 110.4945 108.3544 110.9352 110.2806 105.192 121.9033 115.1711 122.9256 112.7172 111.264 110.7427 107.302 107.7781 106.7651 112.218 112.166 110.8381 106.8713 107.5084 106.9475 110.1342 110.2998 106.0513 112.2177 111.485 106.4205 110.8324 111.6842 111.0203 109.592 108.2712 105.2432 120.4819 123.7536 115.7608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 8 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 28 28 29 29 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 1 24 24 24 25 25 25 11 11 26 26 27 27 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 8 8 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 2 4 12 24 25 9 14 15 9 14 15 10 16 17 10 16 17 1 2 1 2 3 12 3 12 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 13 26 27 13 26 27 13 26 27 3 5 3 5 3 5 4.2382 -175.8112 -84.7211 39.6831 154.5215 90.7015 -147.186 -31.4296 -89.4168 32.6957 148.4521 93.406 -142.8192 -28.0625 -86.4727 37.3022 152.0589 -178.2127 1.7373 1.6592 -178.3907 -1.0302 179.6483 -178.6575 2.0209 -58.5287 62.0621 -179.3598 179.637 -59.7722 58.8059 62.0487 -177.3605 -58.7824 -58.9349 61.3914 -179.1461 177.5406 -62.1331 57.3294 61.4055 -178.2682 -58.8057 164.1542 41.6473 -75.476 40.8627 -81.6442 161.2324 -78.4076 159.0856 41.9622 105.0678 -75.6353 -131.2169 48.0799 -16.9238 162.373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 174 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= 7021 NPrTT= 33730 LenC2= 6316 LenP2D= 19783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.09D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00382 0.00416 0.00444 0.00450 0.00457 0.00556 0.00652 0.00981 0.01261 0.01524 0.01819 0.02435 0.03402 0.04031 0.04186 0.04287 0.04702 0.05099 0.05318 0.05366 0.05430 0.05567 0.05589 0.05709 0.05756 0.06574 0.09008 0.09346 0.09447 0.11444 0.12719 0.12762 0.12837 0.13910 0.15212 0.15921 0.15998 0.16000 0.16003 0.16007 0.16041 0.16193 0.17607 0.20938 0.21988 0.22071 0.22844 0.24305 0.24978 0.25009 0.25524 0.26672 0.27748 0.29751 0.29974 0.30334 0.31551 0.31667 0.31996 0.32139 0.32165 0.32245 0.32293 0.32399 0.32422 0.32674 0.33448 0.33554 0.33797 0.33984 0.33998 0.34015 0.34247 0.37716 0.45169 0.46468 0.46718 0.47881 0.57955 0.72098 0.87962 RFO step: Lambda=-7.81243758D-07. 1 2 3 0.00173528 0.00000177 0.00000000 0.00000085 0.00000031 0.00000031 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 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 A48 A49 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 3.51645 3.56635 3.25566 2.39271 2.81763 2.81689 2.58566 2.61635 1.92647 1.93722 2.91377 2.08445 2.08990 2.91667 2.08652 2.08892 2.08867 2.08403 2.08828 2.08779 2.08419 2.08825 2.91800 2.08334 2.08379 2.91110 2.08787 2.08131 1.76340 2.01463 2.10629 2.16227 2.07768 2.10545 2.10005 1.96043 1.88334 1.86840 1.91985 1.93521 1.89431 1.96850 1.90345 1.86512 1.92944 1.92742 1.86602 2.15181 1.97712 2.15425 1.94765 1.92224 1.91768 1.89818 1.88579 1.89103 1.94164 1.93393 1.91834 1.89297 1.88528 1.89019 1.96613 1.84317 1.82225 1.95324 1.95779 1.91350 1.93860 1.90506 1.93361 1.90033 1.88600 1.89953 2.14932 2.15406 1.97978 0.00855 -3.13064 -1.45540 0.68158 2.69906 1.58044 -2.58366 -0.54772 -1.55939 0.55970 2.59564 1.55202 -2.58047 -0.56917 -1.59140 0.55930 2.57060 -3.09875 0.04525 0.04475 -3.09442 -0.00180 3.13174 3.13701 -0.01264 -1.02036 1.08966 -3.11172 -3.11843 -1.00841 1.07340 1.06931 -3.10385 -1.02204 -1.02280 1.08456 -3.11010 3.12420 -1.05162 1.03690 1.06271 -3.11312 -1.02459 2.86562 0.77014 -1.32126 0.79182 -1.30367 2.88812 -1.36742 2.82028 0.72889 1.91456 -1.21895 -2.27033 0.87934 -0.20979 2.93989 -0.00001 -0.00008 -0.00004 -0.00004 0.00000 0.00005 0.00026 -0.00010 -0.00002 0.00015 -0.00001 0.00000 0.00000 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00005 0.00001 -0.00002 0.00006 0.00003 -0.00003 -0.00032 -0.00008 -0.00007 0.00015 -0.00001 -0.00004 0.00005 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00030 0.00029 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00002 0.00002 0.00006 -0.00003 -0.00006 0.00003 0.00000 -0.00001 0.00013 0.00003 -0.00007 -0.00008 -0.00002 0.00002 -0.00001 -0.00004 0.00005 0.00001 0.00000 -0.00004 0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00006 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00005 0.00003 0.00001 0.00000 -0.00002 0.00009 0.00011 0.00022 0.00023 -0.00006 0.00006 0.00021 -0.00011 -0.00006 0.00010 0.00018 -0.00004 -0.00002 0.00020 -0.00009 0.00000 -0.00001 -0.00005 0.00001 -0.00003 -0.00006 0.00001 0.00025 -0.00002 -0.00005 0.00000 -0.00004 -0.00011 -0.00030 -0.00009 -0.00001 0.00010 -0.00011 -0.00015 0.00026 0.00006 -0.00003 -0.00015 0.00006 -0.00014 0.00021 0.00005 0.00003 -0.00001 0.00001 -0.00012 0.00004 -0.00037 0.00039 -0.00002 -0.00007 -0.00006 -0.00009 0.00011 0.00001 0.00011 -0.00005 -0.00011 -0.00007 0.00012 0.00002 0.00010 0.00000 -0.00015 0.00000 0.00002 -0.00007 0.00020 -0.00028 0.00001 -0.00009 0.00004 -0.00008 0.00041 0.00023 -0.00025 0.00003 0.00068 0.00059 -0.00102 -0.00109 -0.00093 -0.00007 0.00002 0.00017 -0.00013 -0.00004 0.00011 -0.00042 -0.00035 -0.00029 -0.00036 -0.00028 -0.00023 -0.00009 -0.00018 -0.00016 -0.00025 -0.00041 -0.00022 -0.00004 0.00015 -0.00004 0.00001 0.00005 -0.00008 -0.00002 0.00001 -0.00029 -0.00023 -0.00020 -0.00014 -0.00010 -0.00009 -0.00023 -0.00018 -0.00017 -0.00021 -0.00017 -0.00016 0.00028 0.00040 -0.00007 0.00046 0.00058 0.00011 0.00023 0.00035 -0.00012 -0.00136 -0.00155 -0.00149 -0.00168 -0.00102 -0.00121 -0.00008 -0.00042 -0.00035 -0.00034 0.00010 0.00002 0.00006 -0.00007 0.00007 0.00013 -0.00027 0.00005 0.00002 -0.00035 0.00004 -0.00003 0.00003 0.00005 -0.00004 0.00004 0.00003 -0.00003 -0.00020 0.00007 0.00003 0.00020 0.00012 0.00008 -0.00034 -0.00003 -0.00021 0.00024 0.00013 -0.00007 -0.00006 -0.00005 0.00011 -0.00003 0.00001 0.00010 -0.00014 -0.00005 0.00023 -0.00025 0.00015 -0.00010 0.00001 -0.00025 0.00028 -0.00003 0.00016 0.00001 0.00004 -0.00009 -0.00007 -0.00005 -0.00002 0.00015 -0.00010 -0.00002 0.00001 -0.00002 0.00018 0.00019 -0.00050 0.00023 0.00012 -0.00028 0.00081 0.00027 -0.00023 -0.00036 -0.00003 -0.00049 -0.00041 0.00020 0.00021 0.00122 0.00083 -0.00070 -0.00018 -0.00063 -0.00037 -0.00032 -0.00044 -0.00027 -0.00022 -0.00034 0.00010 0.00043 0.00043 0.00000 0.00032 0.00032 0.00010 -0.00029 0.00021 -0.00018 0.00019 0.00022 -0.00125 -0.00121 0.00008 0.00008 0.00004 -0.00003 -0.00003 -0.00007 0.00008 0.00007 0.00004 0.00036 0.00043 0.00043 -0.00001 0.00005 0.00005 -0.00006 0.00001 0.00001 0.00041 0.00018 0.00076 -0.00012 -0.00035 0.00023 -0.00002 -0.00025 0.00033 0.00144 0.00141 0.00205 0.00202 0.00124 0.00121 0.00000 -0.00031 -0.00013 -0.00011 0.00004 0.00008 0.00027 -0.00018 0.00000 0.00023 -0.00009 0.00002 0.00000 -0.00015 -0.00005 -0.00003 0.00003 0.00000 -0.00003 0.00002 -0.00003 -0.00002 0.00005 0.00004 -0.00003 0.00020 0.00008 -0.00003 -0.00064 -0.00012 -0.00022 0.00034 0.00001 -0.00021 0.00020 0.00001 0.00008 -0.00018 0.00007 -0.00003 0.00007 -0.00001 0.00026 -0.00026 0.00016 -0.00021 0.00005 -0.00062 0.00066 -0.00004 0.00010 -0.00006 -0.00006 0.00002 -0.00006 0.00006 -0.00008 0.00004 -0.00017 0.00010 0.00003 0.00008 0.00018 0.00004 -0.00050 0.00025 0.00005 -0.00007 0.00053 0.00028 -0.00032 -0.00032 -0.00011 -0.00008 -0.00018 -0.00006 0.00024 0.00190 0.00142 -0.00172 -0.00128 -0.00156 -0.00044 -0.00030 -0.00028 -0.00040 -0.00026 -0.00024 -0.00032 0.00008 0.00013 -0.00036 0.00004 0.00009 0.00000 -0.00047 0.00005 -0.00043 -0.00022 0.00000 -0.00128 -0.00106 0.00004 0.00009 0.00009 -0.00011 -0.00005 -0.00005 -0.00021 -0.00016 -0.00016 0.00022 0.00033 0.00034 -0.00024 -0.00013 -0.00012 -0.00027 -0.00016 -0.00015 0.00069 0.00058 0.00069 0.00034 0.00022 0.00034 0.00021 0.00009 0.00021 0.00008 -0.00014 0.00055 0.00034 0.00022 0.00000 3.51645 3.56604 3.25554 2.39260 2.81767 2.81697 2.58592 2.61617 1.92647 1.93745 2.91369 2.08447 2.08990 2.91652 2.08647 2.08888 2.08869 2.08403 2.08825 2.08781 2.08416 2.08823 2.91805 2.08338 2.08376 2.91129 2.08795 2.08128 1.76277 2.01451 2.10607 2.16261 2.07769 2.10524 2.10025 1.96044 1.88342 1.86822 1.91992 1.93518 1.89438 1.96849 1.90372 1.86486 1.92961 1.92721 1.86606 2.15119 1.97778 2.15421 1.94775 1.92218 1.91762 1.89821 1.88573 1.89108 1.94157 1.93398 1.91816 1.89308 1.88532 1.89027 1.96631 1.84321 1.82175 1.95350 1.95784 1.91342 1.93913 1.90535 1.93329 1.90001 1.88590 1.89945 2.14914 2.15400 1.98002 0.01044 -3.12921 -1.45713 0.68031 2.69750 1.58000 -2.58396 -0.54799 -1.55979 0.55944 2.59540 1.55170 -2.58038 -0.56904 -1.59176 0.55934 2.57068 -3.09875 0.04478 0.04480 -3.09485 -0.00202 3.13173 3.13572 -0.01371 -1.02032 1.08975 -3.11163 -3.11853 -1.00846 1.07335 1.06910 -3.10401 -1.02220 -1.02258 1.08489 -3.10976 3.12397 -1.05176 1.03678 1.06245 -3.11327 -1.02474 2.86631 0.77071 -1.32056 0.79216 -1.30344 2.88846 -1.36721 2.82038 0.72910 1.91464 -1.21909 -2.26978 0.87968 -0.20957 2.93989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000323 0.000061 0.006434 0.001735 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.068027e-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 R25 R26 R27 R28 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 8 11 8 13 6 7 8 13 28 29 9 14 15 10 16 17 18 19 20 21 22 23 12 24 25 13 26 27 1.8608 1.8872 1.7228 1.2662 1.491 1.4906 1.3683 1.3845 1.0194 1.0251 1.5419 1.103 1.1059 1.5434 1.1041 1.1054 1.1053 1.1028 1.1051 1.1048 1.1029 1.1051 1.5441 1.1025 1.1027 1.5405 1.1049 1.1014 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 8 6 6 7 13 13 28 4 4 4 9 9 14 4 4 4 10 10 16 1 1 2 6 6 6 18 18 19 7 7 7 21 21 22 1 1 1 12 12 24 11 11 11 13 13 26 3 3 5 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 11 7 8 8 28 29 29 9 14 15 14 15 15 10 16 17 16 17 17 2 4 4 18 19 20 19 20 20 21 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 5 12 12 101.0356 115.4298 120.6814 123.8888 119.0424 120.6335 120.3239 112.3245 107.9074 107.0515 109.9994 110.8796 108.5358 112.7867 109.0599 106.8636 110.5489 110.4332 106.9149 123.2897 113.2807 123.4294 111.5921 110.136 109.875 108.7579 108.048 108.3478 111.248 110.8062 109.9126 108.4594 108.0187 108.3002 112.651 105.6058 104.407 111.9127 112.1731 109.6353 111.0737 109.152 110.7879 108.881 108.06 108.835 123.1468 123.4184 113.433 -DE/DX = -0.0003|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001 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 11 11 8 8 8 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 28 28 29 29 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 1 24 24 24 25 25 25 11 11 26 26 27 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 8 8 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 2 4 12 24 25 9 14 15 9 14 15 10 16 17 10 16 17 1 2 1 2 3 12 3 12 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 13 26 27 13 26 27 13 26 27 3 5 3 5 3 0.4896 -179.3722 -83.3885 39.0519 154.6448 90.5524 -148.0326 -31.3818 -89.3467 32.0683 148.7191 88.9242 -147.8498 -32.6112 -91.1803 32.0457 147.2843 -177.5455 2.5929 2.5642 -177.2974 -0.1033 179.4352 179.7372 -0.7243 -58.4623 62.4327 -178.2884 -178.6727 -57.7776 61.5013 61.2672 -177.8378 -58.5588 -58.602 62.1406 -178.1957 179.0037 -60.2537 59.41 60.889 -178.3684 -58.7048 164.1881 44.1256 -75.7025 45.3679 -74.6947 165.4772 -78.3471 161.5903 41.7622 109.6961 -69.8409 -130.0804 50.3825 -12.0198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.2283999999999 AuxInfo=1/0/N:9,10,6,7,12,11,13,8,5,4,3,2,1/E:(1,2)(3,4)/CRV:7.3,8.3,11.1,12.1/rA:29SS1O1NNCCC3CCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s2s4;s6;s7;s1;s11;s3s5s12;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.017134 0.000000 5.011475 5.381402 0.000000 2.645645 2.651943 7.083125 0.000000 4.618145 3.713703 2.267275 5.983316 0.000000 4.077553 3.028129 8.092497 1.498384 6.677442 0.000000 2.945162 4.058160 7.835613 1.494246 7.079805 2.529826 0.000000 1.779484 1.671261 5.787232 1.342121 4.678875 2.475185 2.498836 0.000000 4.836396 3.590423 8.830218 2.490788 7.275579 1.523915 3.332634 3.287897 0.000000 3.443562 4.801107 7.983480 2.493508 7.462334 3.365693 1.524540 3.294726 4.519552 0.000000 1.815716 3.152449 3.360016 4.093117 3.130830 5.323209 4.706358 2.852193 5.947451 5.184343 0.000000 2.738091 3.515965 2.421712 4.748732 2.466885 5.852247 5.446746 3.516472 6.722819 5.577030 1.517643 0.000000 4.098093 4.168103 1.219759 5.962484 1.390129 6.909641 6.820893 4.655727 7.645747 7.044146 2.502043 1.521408 0.000000 4.371667 2.622331 7.747363 2.152246 6.162633 1.119351 3.414994 2.646168 2.180675 4.004339 5.336520 5.629986 6.541540 0.000000 4.724529 4.031445 8.890884 2.129240 7.582979 1.112793 2.589507 3.312002 2.185458 3.074682 6.138502 6.579911 7.730533 1.786892 0.000000 2.571332 4.344925 7.582010 2.155724 7.031610 3.401798 1.116373 2.715409 3.935172 2.187869 4.324434 5.279233 6.652115 4.271334 3.636913 0.000000 3.977425 4.741877 8.881821 2.127721 8.008719 2.572416 1.115607 3.339689 3.028942 2.178956 5.700275 6.509130 7.841793 3.632576 2.385568 1.773023 0.000000 4.988720 4.343736 9.346133 2.769576 7.953288 2.193160 3.135318 3.710665 1.094931 4.452452 6.256968 7.189831 8.201635 3.113176 2.572460 3.583159 2.559562 0.000000 4.657579 3.089216 8.271891 2.778339 6.622305 2.180427 3.833478 3.131132 1.101833 5.117453 5.481305 6.333170 7.097863 2.531973 3.107749 4.222308 3.737405 1.769327 0.000000 5.873138 4.306903 9.660870 3.446767 7.970005 2.170392 4.261328 4.246879 1.097217 5.305199 6.924420 7.606465 8.456762 2.515596 2.523791 4.956158 3.833304 1.770987 1.765039 0.000000 4.216730 4.977855 8.477566 2.771105 7.790611 3.177861 2.189084 3.699146 4.472692 1.096901 5.858566 6.080319 7.490269 3.674853 2.608969 3.114671 2.553299 4.546323 5.204383 5.074101 0.000000 2.932671 4.598948 7.104395 2.790506 6.780850 3.874803 2.190601 3.146402 5.129498 1.099726 4.535209 4.739627 6.233346 4.299423 3.779253 2.568964 3.110271 5.194315 5.564183 5.965833 1.764306 0.000000 4.148151 5.835159 8.731514 3.448458 8.389997 4.286113 2.172351 4.264757 5.289259 1.097495 5.915976 6.365814 7.867371 5.020051 3.876627 2.517637 2.516507 5.034588 5.939070 6.055926 1.769754 1.765653 0.000000 2.436871 2.733920 3.596546 4.183969 2.794041 5.224574 5.025552 2.893079 5.619231 5.743011 1.113150 2.195434 2.648776 5.174921 6.171514 4.688017 5.906442 5.991294 4.975698 6.546699 6.351057 5.241679 6.542915 0.000000 2.376570 4.199390 3.434872 4.887752 3.773312 6.206945 5.264537 3.752871 6.741292 5.739236 1.111436 2.184973 2.929261 6.333020 6.991840 4.673794 6.236882 6.917086 6.261784 7.762592 6.538134 5.075779 6.318724 1.781534 0.000000 2.804333 3.003594 3.185900 4.245924 2.675498 5.194291 5.070164 3.103857 6.214281 5.082558 2.189225 1.113734 2.165975 4.843811 5.858704 5.132767 6.115619 6.786269 5.927684 7.018412 5.411798 4.264911 5.970526 2.710324 3.098098 0.000000 3.091495 4.481410 2.566461 5.298976 3.365673 6.504618 5.748894 4.197857 7.478145 5.644996 2.180049 1.112644 2.148042 6.356151 7.111303 5.519873 6.852956 7.867270 7.189327 8.391914 6.200428 4.684147 6.304011 3.103551 2.439466 1.769177 0.000000 5.592519 4.530133 2.521718 6.916816 1.007256 7.532426 8.051150 5.620169 8.048309 8.461925 4.036692 3.400522 2.086801 6.964747 8.461689 7.995460 8.956269 8.755045 7.329968 8.687037 8.770456 7.785639 9.395331 3.606220 4.556171 3.644997 4.203100 0.000000 4.287954 2.823268 3.184322 5.258221 1.009739 5.815000 6.470593 4.000092 6.372030 6.940736 3.079058 2.649702 2.114470 5.252996 6.747889 6.521453 7.335001 7.105334 5.714703 7.018604 7.199510 6.366706 7.922614 2.579752 3.927186 2.557340 3.694379 1.720015 0.000000 1.1282475 0.3132001 0.2631437 -9.99635 -9.99257 -9.95706 -9.94930 -9.93648 -9.90480 -9.90180 -9.89534 -7.70784 -7.64106 -5.73081 -5.72465 -5.71786 -5.66437 -5.65665 -5.65230 -0.95868 -0.90940 -0.81236 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1.10701 1.12066 1.13742 1.14178 1.14608 1.14727 1.17950 1.21783 1.29826 1.37082 1.40359 1.43571 1.67252 5.14328 5.15110 5.16202 5.21130 5.29946 5.32631 7.40679 7.51828 22.40481 22.42582 22.48553 22.51447 22.56251 22.61228 22.63642 22.64810 31.45858 31.48122 41.56250 191.65200 191.78409 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 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 -88.10378 -88.03703 -18.72120 -14.05919 -13.99899 -9.99635 -9.99257 -9.95706 -9.94930 -9.93648 -9.90480 -9.90180 -9.89534 -7.70784 -7.64106 -5.73081 -5.72465 -5.71786 -5.66437 -5.65665 -5.65230 -0.95868 -0.90940 -0.81236 -0.77478 -0.72794 -0.71744 -0.67463 -0.65703 -0.60297 -0.58985 -0.56936 -0.52296 -0.49332 -0.47660 -0.46509 -0.44014 -0.42852 -0.42049 -0.40835 -0.39513 -0.39107 -0.37750 -0.36385 -0.35626 -0.35322 -0.34317 -0.33508 -0.33225 -0.32361 -0.31963 -0.31560 -0.30687 -0.28493 -0.22343 -0.21696 -0.20020 -0.19149 -0.18712 -0.05202 -0.01634 0.01763 0.02714 0.06562 0.07513 0.07936 0.08409 0.09339 0.10119 0.10134 0.12187 0.12528 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0.000000 4.141431 3.082744 8.180098 1.491025 6.627947 0.000000 2.973299 4.131117 7.986776 1.490632 7.060030 2.520694 0.000000 1.860824 1.722823 5.899029 1.368272 4.627327 2.485423 2.523615 0.000000 4.942838 3.645725 8.977445 2.519363 7.251295 1.541903 3.356299 3.328803 0.000000 3.557120 4.945641 8.210581 2.527113 7.543219 3.348391 1.543434 3.392883 4.524214 0.000000 1.887229 3.194422 3.467063 4.159358 3.071012 5.374677 4.779764 2.892878 6.058280 5.335669 0.000000 2.861916 3.572383 2.474824 4.825711 2.446696 5.901096 5.535750 3.580779 6.824644 5.748274 1.544137 0.000000 4.230498 4.185270 1.266166 6.033286 1.384513 6.946773 6.909793 4.709309 7.730786 7.218842 2.543242 1.540485 0.000000 4.399322 2.630392 7.762341 2.109803 6.073597 1.103045 3.378405 2.604942 2.181181 3.978671 5.324792 5.616505 6.515559 0.000000 4.754463 4.081293 8.950667 2.100782 7.522195 1.105927 2.555168 3.308613 2.194550 2.995926 6.164717 6.602514 7.745415 1.793148 0.000000 2.503764 4.369212 7.694711 2.125097 6.957924 3.389578 1.104138 2.683909 3.991311 2.190355 4.347137 5.310876 6.693832 4.209121 3.604277 0.000000 3.968964 4.770616 9.001975 2.097598 7.945258 2.557856 1.105407 3.325322 3.010693 2.189835 5.737224 6.570671 7.895999 3.602871 2.387294 1.775181 0.000000 5.085233 4.409472 9.528417 2.793024 7.944712 2.203043 3.152234 3.755242 1.105275 4.438115 6.386541 7.312370 8.313674 3.109712 2.567415 3.659070 2.520291 0.000000 4.769689 3.116606 8.425003 2.800423 6.591938 2.182759 3.855136 3.159776 1.102821 5.141636 5.596206 6.437067 7.184068 2.507280 3.104928 4.275087 3.701839 1.794934 0.000000 5.980475 4.361632 9.790771 3.466702 7.947121 2.181103 4.273596 4.285691 1.105073 5.273799 7.033733 7.695444 8.529628 2.528398 2.524215 5.008775 3.821221 1.788753 1.790155 0.000000 4.357147 5.127642 8.713554 2.798334 7.892111 3.134570 2.199716 3.802785 4.423891 1.104812 6.020902 6.271374 7.678830 3.648462 2.494127 3.113429 2.554043 4.469738 5.180074 4.976241 0.000000 3.066920 4.755591 7.346644 2.817826 6.892225 3.849376 2.192693 3.251883 5.145269 1.102903 4.702670 4.926722 6.428723 4.256230 3.685272 2.543481 3.107810 5.198915 5.605413 5.943517 1.791268 0.000000 4.238442 5.972938 8.986064 3.472485 8.481527 4.267426 2.182919 4.351841 5.278037 1.105057 6.071116 6.553230 8.062256 4.999150 3.808117 2.525674 2.520061 4.995733 5.946850 6.010508 1.788033 1.789671 0.000000 2.428263 2.653040 3.751485 4.138886 2.726405 5.170827 4.992200 2.811193 5.633145 5.783554 1.102453 2.206890 2.709988 5.061671 6.094470 4.625252 5.830266 6.028049 5.004131 6.567853 6.391102 5.304464 6.587669 0.000000 2.411041 4.223193 3.559396 4.955193 3.705873 6.259094 5.351123 3.786971 6.854819 5.908655 1.102693 2.210321 2.972761 6.317183 7.021856 4.720863 6.285100 7.055258 6.376955 7.876637 6.714743 5.263990 6.498197 1.802316 0.000000 2.906533 3.027183 3.219994 4.281534 2.647387 5.200594 5.120043 3.128498 6.257471 5.226677 2.173589 1.104855 2.166877 4.797032 5.846450 5.115987 6.141901 6.845344 5.965501 7.046155 5.585585 4.427611 6.132358 2.635375 3.090276 0.000000 3.208306 4.548046 2.588676 5.393812 3.351682 6.568192 5.866203 4.276953 7.592125 5.854945 2.191936 1.101383 2.153629 6.355129 7.151166 5.575597 6.948807 8.003748 7.300510 8.489074 6.436324 4.911393 6.540741 3.106649 2.462213 1.794288 0.000000 5.641065 4.421008 2.577271 6.884248 1.019445 7.471198 8.033205 5.567414 8.004528 8.547580 3.996287 3.394361 2.080031 6.862938 8.391833 7.930293 8.888917 8.731474 7.277290 8.642014 8.871468 7.906248 9.494369 3.567302 4.508601 3.626397 4.203584 0.000000 4.227663 2.661123 3.244668 5.140294 1.025132 5.699105 6.350328 3.853763 6.280354 6.919965 2.934792 2.574942 2.100994 5.117814 6.623687 6.341156 7.173743 7.016972 5.618849 6.943717 7.206956 6.375192 7.903742 2.397918 3.778647 2.469405 3.628407 1.773541 0.000000 1.0855397 0.3050265 0.2558923 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= 171 171 171 171 171 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 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= 7021 NPrTT= 33730 LenC2= 6294 LenP2D= 19639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.39D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1294.19640822394 -1293.62567511485 0.570733109088 -1294.21408317003 -0.588408055176 -1294.48468788175 -0.270604711726 -1294.48332598106 0.001361900688 -1294.49848008878 -0.015154107718 -1294.50415911319 -0.005679024411 -1294.50435723353 -0.000198120340 -1294.50439689960 -0.000039666067 -1294.50440024426 -0.000003344665 -1294.50442715258 -0.000026908313 -1294.50442266632 0.000004486251 -1294.50442805399 -0.000005387662 -1294.50442812091 -0.000000066919 -1294.50442816512 -0.000000044212 -1294.50442817446 -0.000000009340 -1294.50442817480 -0.000000000342 -1294.50442817487 -0.000000000066 -1294.50442817489 -0.000000000022 -1294.50442817 19 1.290512493325e+03 -5.155616751069e+03 1.519665388523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.53840149e+00 1.21449269e-02 3.71413729e-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 16 16 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010017284 0.030270271 0.026991228 -0.014676988 -0.030059307 -0.018828788 -0.063804663 0.028056561 0.008982649 0.031499480 0.007625671 0.002857549 0.009313948 0.002392976 0.002561373 -0.001838738 0.004405634 -0.010555129 0.003613398 -0.004897528 0.009258016 -0.004201739 -0.004092837 -0.001980647 -0.001685775 -0.009993457 0.002454739 -0.001514604 0.009507129 -0.003599701 -0.014760674 -0.014585594 0.009369369 -0.001319768 0.011424643 -0.017591119 0.042071335 -0.026959740 -0.014370484 -0.000089851 0.004130897 0.010048506 -0.003711942 0.000439800 0.003774590 0.000378270 -0.002300624 -0.007444611 -0.005659357 -0.000876885 -0.004016326 0.003492294 0.004082011 0.004923893 -0.002721878 0.000868972 -0.001163219 0.004438724 -0.001821432 -0.003274151 0.004075547 -0.002564113 -0.003532307 -0.003388222 -0.001009197 0.000857577 0.002918430 0.003199002 0.003511791 0.004789433 0.005785344 -0.003042109 0.004029120 0.000670813 -0.003551672 -0.001996167 -0.004778359 0.005821689 -0.000940608 -0.006297371 0.002205168 -0.011856979 -0.002607829 -0.001087764 0.013530689 -0.000015450 0.000419890 0.063804663 0.012889239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1294.51914910558 -1294.51928326072 -0.000134155144 -1294.51928008893 0.000003171794 -1294.51928418076 -0.000004091833 -1294.51940189094 -0.000117710175 -1294.51940194149 -0.000000050556 -1294.51940207569 -0.000000134200 -1294.51940218581 -0.000000110119 -1294.51940221164 -0.000000025834 -1294.51940221254 -0.000000000897 -1294.51940221260 -0.000000000059 -1294.51940221261 -0.000000000011 -1294.51940221262 -0.000000000006 -1294.51940221 13 1.289886235824e+03 -5.123900076287e+03 1.504119022183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 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 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 -88.107464 -88.048982 -18.722260 -14.065243 -14.007128 -10.008367 -9.995349 -9.958771 -9.950082 -9.938719 -9.907649 -9.906613 -9.900784 -7.708591 -7.650984 -5.731582 -5.726393 -5.718720 -5.674757 -5.666459 -5.662622 -0.932656 -0.905468 -0.815161 -0.757588 -0.724097 -0.713275 -0.669631 -0.652761 -0.601927 -0.592636 -0.567405 -0.521099 -0.494774 -0.479978 -0.463704 -0.440423 -0.425539 -0.419176 -0.406973 -0.395364 -0.388004 -0.375531 -0.363140 -0.354651 -0.353035 -0.341674 -0.333184 -0.331293 -0.326381 -0.322917 -0.312705 -0.307871 -0.288533 -0.223345 -0.217546 -0.204941 -0.196508 -0.189261 -0.064869 -0.027453 -0.010127 0.013172 0.051369 0.074253 0.075730 0.077059 0.087267 0.095940 0.102864 0.119727 0.126613 0.130250 0.134411 0.137018 0.146715 0.150229 0.156780 0.165295 0.168198 0.178183 0.185376 0.186553 0.191407 0.193317 0.205865 0.228114 0.237800 0.243298 0.247162 0.259270 0.263121 0.280580 0.282206 0.287165 0.315299 0.320311 0.329044 0.341062 0.355444 0.359406 0.371751 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74107 1.22731 0.97829 1.00735 1.08281 0.84123 1.79042 1.79956 1.80476 0.21183 0.21093 0.21018 0.60004 0.71083 0.77634 0.37240 0.64225 0.79820 0.74102 1.22739 0.97723 1.00943 1.05793 0.88431 1.80511 1.79330 1.79779 0.21023 0.21284 0.21224 0.77852 0.61921 0.67362 0.82995 0.50925 0.70990 1.13252 0.85920 0.97442 0.84851 1.06589 1.25993 1.05063 0.23821 0.43417 0.39480 1.15924 0.83106 0.82789 0.66992 0.95435 1.02813 1.07616 -0.00686 0.17942 0.26849 1.15915 0.83129 0.82750 0.72284 1.00355 0.97824 1.15503 0.21300 0.19673 0.51651 1.17435 0.81425 0.73747 0.62856 0.86241 0.86883 0.89497 0.13065 0.09602 0.15316 1.17433 0.81426 0.73516 0.63985 0.92786 0.81865 0.88521 0.17644 0.06184 0.14358 1.17465 0.81419 0.77335 0.62147 0.84309 0.85035 0.79605 0.11728 0.19088 0.25414 1.17424 0.81440 0.72682 0.67479 0.92690 0.88187 0.90091 0.21651 0.14548 0.17904 1.17424 0.81440 0.72642 0.67674 0.93605 0.86949 0.90471 0.22799 0.12960 0.17965 1.17439 0.81415 0.72452 0.78107 0.77657 0.94315 0.90617 0.13884 0.24116 0.16830 1.17427 0.81420 0.72925 0.62589 0.89220 0.91795 0.86970 0.12069 0.19425 0.10181 1.17462 0.81413 0.79408 0.24523 0.88347 0.83981 0.73161 0.07026 0.08987 0.16126 0.50747 0.23392 0.51616 0.26805 0.51165 0.23819 0.51499 0.25536 0.51033 0.28212 0.50677 0.23923 0.50825 0.26940 0.50990 0.27458 0.50788 0.24497 0.50800 0.26841 0.50238 0.20011 0.50857 0.21369 0.50599 0.23875 0.50959 0.24134 0.48986 0.18253 0.48117 0.17900 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 S S O N N C C C C C C C C H H H H H H H H H H H H H H H H 0.194211 -0.049268 -0.258293 0.012195 -0.603840 -0.360657 -0.377173 -0.435449 -0.640958 -0.639300 -0.668318 -0.440210 0.195653 0.258611 0.215794 0.250162 0.229647 0.207553 0.253994 0.222344 0.215521 0.247148 0.223599 0.297513 0.277737 0.255262 0.249071 0.327619 0.339834 0.00000 2.76571461e+00 -2.78158813e-02 4.30796876e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0297 -0.0707 1.0950 7.1149 -108.9268 -91.4587 -93.9736 11.7003 -0.8813 3.7256 -10.8071 6.6610 4.1461 11.7003 -0.8813 3.7256 284.9444 -52.2883 -73.6739 14.0577 -65.1913 -1.8186 19.6374 -16.5776 -27.8177 -8.9547 -5116.0882 -1058.4134 -536.9271 290.2875 -327.8184 43.8088 -128.0229 -249.6065 -142.7161 -779.1636 -742.6929 -260.2975 34.1306 -54.1816 14.8033 0 -1294.5194022 5.477E-9 5.408E-5 -8.0348234,4.9522961,3.0825273,8.6988541,-0.6552024,2.7698733 C01 [X(C8H16N2O1S2)] 2.7657146 -0.0278159 0.4307969 @ -0.000179651 0.000010245 0.000031513 -0.000075528 0.000062365 0.000034133 0.000046176 0.000001219 -0.000026283 0.000213263 0.000021084 -0.000020574 -0.000208942 0.000044828 0.000036042 -0.000012296 -0.000055307 -0.000031143 0.000003896 0.000064582 0.000045187 -0.000126593 -0.000062666 0.000009776 0.000004882 -0.000005481 -0.000001921 -0.000008808 0.000020593 -0.000031334 0.000105298 -0.000008869 -0.000047699 -0.000003852 0.000044964 0.000063575 -0.000017048 -0.000130607 -0.000043750 -0.000007169 0.000002867 -0.000001528 -0.000009522 0.000018731 0.000022837 0.000041782 -0.000002207 -0.000018892 -0.000000066 0.000001625 -0.000035716 0.000017361 -0.000002425 -0.000000813 -0.000000070 0.000015495 -0.000009589 0.000001500 0.000019174 -0.000001486 0.000007401 -0.000011216 0.000003087 0.000012303 -0.000012892 0.000011285 0.000002686 -0.000016258 0.000007570 0.000015456 -0.000008662 0.000028223 0.000052387 0.000001636 0.000012891 -0.000025713 -0.000020587 -0.000051525 0.000002590 -0.000032315 0.000031435 -0.000008571 0.000030270 0.000018435 0.000156849 0.000009814 -0.000033739 204.2283999999999 AuxInfo=1/0/N:9,10,6,7,12,11,13,8,5,4,3,2,1/E:(1,2)(3,4)/CRV:7.3,8.3,11.1,12.1/rA:29SS1O1NNCCC3CCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s2s4;s6;s7;s1;s11;s3s5s12;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000219438 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H16N2OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.2283999999999 0 1 AuxInfo=1/0/N:9,10,6,7,12,11,13,8,5,4,3,2,1/E:(1,2)(3,4)/CRV:7.3,8.3,11.1,12.1/rA:29SS1O1NNCCC3CCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s2s4;s6;s7;s1;s11;s3s5s12;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13544.inp" -scrdir="/scratch/" chk=000219438-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 000219438 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 32 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000222 0.000059 0.023054 0.007603 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.159624e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1035.3754518080 178 400 178 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 204.2283999999999 AuxInfo=1/0/N:9,10,6,7,12,11,13,8,5,4,3,2,1/E:(1,2)(3,4)/CRV:7.3,8.3,11.1,12.1/rA:29SS1O1NNCCC3CCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s2s4;s6;s7;s1;s11;s3s5s12;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.154363 0.000000 5.195493 5.449551 0.000000 2.710622 2.727195 7.210760 0.000000 4.655290 3.624819 2.331762 5.954110 0.000000 4.141431 3.082744 8.180097 1.491024 6.627947 0.000000 2.973299 4.131116 7.986776 1.490631 7.060030 2.520693 0.000000 1.860824 1.722823 5.899030 1.368272 4.627327 2.485422 2.523615 0.000000 4.942838 3.645724 8.977446 2.519364 7.251294 1.541904 3.356299 3.328803 0.000000 3.557120 4.945641 8.210581 2.527113 7.543219 3.348391 1.543435 3.392883 4.524215 0.000000 1.887228 3.194422 3.467063 4.159358 3.071011 5.374676 4.779764 2.892879 6.058280 5.335669 0.000000 2.861916 3.572384 2.474824 4.825711 2.446695 5.901096 5.535750 3.580780 6.824644 5.748275 1.544138 0.000000 4.230497 4.185270 1.266166 6.033286 1.384513 6.946772 6.909792 4.709309 7.730786 7.218841 2.543241 1.540485 0.000000 4.399322 2.630392 7.762342 2.109803 6.073597 1.103046 3.378404 2.604942 2.181181 3.978671 5.324792 5.616505 6.515559 0.000000 4.754463 4.081292 8.950668 2.100781 7.522195 1.105927 2.555167 3.308612 2.194551 2.995926 6.164717 6.602514 7.745414 1.793148 0.000000 2.503765 4.369212 7.694712 2.125098 6.957924 3.389578 1.104138 2.683910 3.991311 2.190354 4.347138 5.310876 6.693833 4.209121 3.604276 0.000000 3.968964 4.770616 9.001976 2.097598 7.945257 2.557855 1.105407 3.325322 3.010693 2.189836 5.737224 6.570672 7.895999 3.602870 2.387293 1.775181 0.000000 5.085233 4.409471 9.528417 2.793024 7.944711 2.203043 3.152234 3.755242 1.105275 4.438116 6.386541 7.312370 8.313673 3.109712 2.567415 3.659070 2.520291 0.000000 4.769689 3.116606 8.425003 2.800423 6.591938 2.182759 3.855136 3.159776 1.102821 5.141637 5.596207 6.437068 7.184068 2.507280 3.104927 4.275087 3.701838 1.794933 0.000000 5.980475 4.361631 9.790771 3.466702 7.947121 2.181103 4.273595 4.285690 1.105072 5.273799 7.033732 7.695444 8.529628 2.528398 2.524214 5.008775 3.821221 1.788752 1.790154 0.000000 4.357148 5.127642 8.713554 2.798334 7.892110 3.134570 2.199716 3.802785 4.423892 1.104813 6.020903 6.271375 7.678830 3.648462 2.494128 3.113429 2.554044 4.469738 5.180074 4.976241 0.000000 3.066920 4.755591 7.346645 2.817826 6.892225 3.849376 2.192693 3.251884 5.145270 1.102904 4.702671 4.926722 6.428723 4.256230 3.685273 2.543482 3.107811 5.198915 5.605413 5.943517 1.791268 0.000000 4.238442 5.972938 8.986064 3.472485 8.481526 4.267425 2.182919 4.351841 5.278037 1.105056 6.071116 6.553230 8.062256 4.999150 3.808117 2.525674 2.520062 4.995734 5.946851 6.010508 1.788033 1.789671 0.000000 2.428262 2.653039 3.751485 4.138886 2.726404 5.170826 4.992200 2.811194 5.633145 5.783554 1.102454 2.206891 2.709987 5.061671 6.094470 4.625253 5.830266 6.028049 5.004131 6.567852 6.391103 5.304464 6.587670 0.000000 2.411040 4.223193 3.559397 4.955193 3.705872 6.259093 5.351122 3.786972 6.854819 5.908655 1.102693 2.210321 2.972762 6.317183 7.021856 4.720863 6.285100 7.055258 6.376955 7.876636 6.714743 5.263990 6.498196 1.802317 0.000000 2.906532 3.027183 3.219994 4.281533 2.647387 5.200593 5.120042 3.128498 6.257471 5.226676 2.173589 1.104855 2.166876 4.797032 5.846450 5.115987 6.141901 6.845343 5.965501 7.046155 5.585584 4.427610 6.132358 2.635374 3.090276 0.000000 3.208305 4.548047 2.588677 5.393811 3.351682 6.568191 5.866203 4.276953 7.592125 5.854945 2.191936 1.101383 2.153630 6.355129 7.151166 5.575597 6.948807 8.003748 7.300511 8.489073 6.436323 4.911392 6.540741 3.106649 2.462214 1.794288 0.000000 5.641064 4.421008 2.577271 6.884247 1.019445 7.471197 8.033204 5.567413 8.004528 8.547579 3.996286 3.394361 2.080030 6.862937 8.391833 7.930293 8.888916 8.731473 7.277289 8.642013 8.871467 7.906247 9.494369 3.567301 4.508601 3.626397 4.203584 0.000000 4.227663 2.661123 3.244668 5.140294 1.025132 5.699105 6.350327 3.853763 6.280353 6.919965 2.934792 2.574942 2.100994 5.117814 6.623686 6.341156 7.173743 7.016972 5.618849 6.943717 7.206956 6.375192 7.903742 2.397918 3.778648 2.469405 3.628408 1.773540 0.000000 C8H16N2OS2 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 0 204.2283999999999 AuxInfo=1/0/N:9,10,6,7,12,11,13,8,5,4,3,2,1/E:(1,2)(3,4)/CRV:7.3,8.3,11.1,12.1/rA:29SS1O1NNCCC3CCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s2s4;s6;s7;s1;s11;s3s5s12;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0855398 0.3050265 0.2558923 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= 7021 NPrTT= 33730 LenC2= 6294 LenP2D= 19639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.39D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1294.20979110730 -1293.58693606203 0.622855045268 -1294.22624461433 -0.639308552300 -1294.48624599410 -0.260001379769 -1294.48959331361 -0.003347319517 -1294.51797089882 -0.028377585209 -1294.51894227473 -0.000971375910 -1294.51911609776 -0.000173823029 -1294.51917402398 -0.000057926221 -1294.51917887803 -0.000004854044 -1294.51939580921 -0.000216931184 -1294.51938794026 0.000007868952 -1294.51939680584 -0.000008865577 -1294.51939710397 -0.000000298128 -1294.51939712211 -0.000000018147 -1294.51939714124 -0.000000019127 -1294.51939714223 -0.000000000991 -1294.51939714230 -0.000000000069 -1294.51939714230 -0.000000000005 -1294.51939714 19 1.289886194461e+03 -5.123899958195e+03 1.504118914784e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782527. 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= 15931 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= 7.80D-15 1.11D-09 XBig12= 2.97D+02 8.98D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.80D-15 1.11D-09 XBig12= 1.32D+02 2.82D+00. 87 vectors produced by pass 2 Test12= 7.80D-15 1.11D-09 XBig12= 7.96D-01 1.01D-01. 87 vectors produced by pass 3 Test12= 7.80D-15 1.11D-09 XBig12= 3.84D-04 1.89D-03. 49 vectors produced by pass 4 Test12= 7.80D-15 1.11D-09 XBig12= 1.70D-08 1.16D-05. 5 vectors produced by pass 5 Test12= 7.80D-15 1.11D-09 XBig12= 1.37D-12 1.48D-07. 2 vectors produced by pass 6 Test12= 7.80D-15 1.11D-09 XBig12= 3.62D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 404 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.588 -1.324 146.694 5.793 5.951 89.134 321.732 -14.634 310.438 12.074 29.665 144.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1291S 2017-11-28T02:11:55.000+01:00 -88.10746 -88.04899 -18.72227 -14.06525 -14.00713 -10.00838 -9.99535 -9.95877 -9.95008 -9.93873 -9.90765 -9.90662 -9.90078 -7.70859 -7.65099 -5.73158 -5.72639 -5.71872 -5.67476 -5.66646 -5.66263 -0.93266 -0.90547 -0.81516 -0.75759 -0.72409 -0.71328 -0.66963 -0.65276 -0.60193 -0.59264 -0.56741 -0.52110 -0.49477 -0.47998 -0.46370 -0.44042 -0.42554 -0.41918 -0.40697 -0.39536 -0.38801 -0.37553 -0.36314 -0.35465 -0.35303 -0.34167 -0.33319 -0.33129 -0.32638 -0.32292 -0.31271 -0.30787 -0.28853 -0.22335 -0.21755 -0.20495 -0.19651 -0.18926 -0.06487 -0.02746 -0.01013 0.01317 0.05137 0.07426 0.07573 0.07706 0.08727 0.09594 0.10286 0.11972 0.12662 0.13025 0.13441 0.13701 0.14672 0.15023 0.15678 0.16529 0.16820 0.17818 0.18538 0.18656 0.19141 0.19331 0.20586 0.22811 0.23779 0.24329 0.24715 0.25927 0.26312 0.28057 0.28220 0.28716 0.31530 0.32031 0.32905 0.34106 0.35544 0.35943 0.37176 0.37692 0.38220 0.39266 0.39626 0.41717 0.42257 0.43509 0.46160 0.47495 0.49489 0.50914 0.51800 0.52113 0.56715 0.57542 0.59679 0.60655 0.62947 0.67458 0.69875 0.71036 0.71987 0.73535 0.76624 0.79485 0.80878 0.82906 0.83910 0.87422 0.87530 0.88461 0.93080 0.93621 0.95705 0.97185 1.01660 1.03055 1.04924 1.06016 1.07724 1.08072 1.09041 1.09709 1.10879 1.12998 1.13918 1.15019 1.16586 1.18781 1.23457 1.29775 1.36489 1.39653 1.42403 1.66901 5.13079 5.14221 5.15132 5.19178 5.28831 5.30871 7.38233 7.47902 22.38275 22.41693 22.48484 22.51484 22.55608 22.60156 22.62622 22.63966 31.45412 31.46878 41.55794 191.62113 191.73211 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 S S O N N C C C C C C C C H H H H H H H H H H H H H H H H 0.194147 -0.049195 -0.258315 0.012096 -0.603814 -0.360544 -0.377099 -0.435521 -0.640957 -0.639300 -0.668337 -0.440046 0.195638 0.258605 0.215750 0.250160 0.229630 0.207546 0.253988 0.222333 0.215520 0.247146 0.223593 0.297505 0.277748 0.255225 0.249063 0.327612 0.339824 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S O N N C C C C C C C C 0.194147 -0.049195 -0.258315 0.012096 0.063622 0.113812 0.102691 -0.435521 0.042911 0.046958 -0.093084 0.064241 0.195638 0.00000 2.79733581e+00 7.70188362e-02 -5.51532257e-02 1.95587732e+02 -1.32378489e+00 1.46694070e+02 5.79261239e+00 5.95108109e+00 8.91339126e+01 -7.2393 -0.0030 -0.0014 -0.0013 2.7079 7.9471 30.8958 48.5647 58.9904 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 30.8576 48.5537 58.9766 69.3481 86.4629 88.5129 107.7258 135.6268 171.2997 197.7703 207.7553 224.8497 257.5325 295.8573 313.6318 358.9623 367.0141 413.2252 420.6678 473.2431 520.2704 538.3935 564.8081 579.0767 625.5399 660.2603 703.6408 761.4913 766.9864 783.4709 815.6661 870.3578 901.4717 957.7464 972.3384 1008.6564 1031.2160 1068.6751 1076.9714 1084.9133 1095.3186 1145.0773 1161.3857 1195.4209 1249.1072 1266.9339 1269.9297 1293.1348 1313.1707 1336.4901 1339.6005 1352.5824 1385.2590 1390.8247 1422.2985 1426.3134 1454.9754 1463.0141 1466.1875 1469.4026 1481.4653 1484.1848 1503.2971 1598.0162 1648.9612 2988.0878 2991.0990 3005.3215 3009.3434 3019.1015 3029.8686 3061.1407 3069.7553 3087.0162 3087.9141 3095.6469 3103.4667 3104.4710 3117.0460 3441.6372 3634.4886 6.5268 4.7685 4.4882 5.7739 2.9787 2.8873 3.9413 3.4717 3.5492 1.6434 1.0691 2.2041 2.3446 4.0605 3.6854 4.8056 3.8401 2.9675 3.0793 4.0811 3.0136 3.3813 1.4973 5.0250 1.6418 1.6493 2.1522 1.8333 1.6938 1.1589 1.7259 3.8617 3.2180 2.4542 1.8591 2.7942 4.3370 2.2440 1.8717 1.6690 1.8660 1.8236 1.2300 2.6507 1.2016 1.3498 1.1670 1.2284 1.2930 3.3676 1.2624 1.2771 1.2095 1.2044 1.2547 1.5213 1.0856 1.1124 1.0542 1.0648 1.0609 1.0738 1.2576 1.3110 4.6441 1.0358 1.0358 1.0613 1.0610 1.0623 1.0580 1.1025 1.1008 1.1000 1.0997 1.1023 1.1017 1.1016 1.1048 1.0509 1.0996 0.0037 0.0066 0.0092 0.0164 0.0131 0.0133 0.0269 0.0376 0.0614 0.0379 0.0272 0.0657 0.0916 0.2094 0.2136 0.3648 0.3048 0.2985 0.3211 0.5385 0.4806 0.5775 0.2814 0.9928 0.3785 0.4236 0.6278 0.6263 0.5871 0.4191 0.6765 1.7235 1.5408 1.3264 1.0356 1.6749 2.7173 1.5100 1.2791 1.1575 1.3190 1.4088 0.9775 2.2318 1.1046 1.2765 1.1088 1.2103 1.3137 3.5441 1.3348 1.3766 1.3675 1.3727 1.4955 1.8234 1.3540 1.4028 1.3353 1.3546 1.3718 1.3936 1.6745 1.9725 7.4401 5.4488 5.4597 5.6477 5.6611 5.7051 5.7225 6.0871 6.1116 6.1762 6.1781 6.2236 6.2518 6.2551 6.3244 7.3341 8.5584 0.3621 4.0013 4.9305 4.2550 4.9238 0.1352 0.8135 0.5555 3.4955 1.1415 0.3963 0.7383 3.7909 2.5397 0.4497 7.5544 10.5186 1.1769 22.7967 3.2307 7.7543 3.0224 95.7548 4.4964 178.4586 4.8295 13.1828 12.3773 9.1390 1.7106 39.3260 9.4679 47.2381 29.0307 1.1727 10.5847 5.6687 16.6156 19.7216 8.9393 13.2229 36.6272 2.7689 57.4222 5.0433 88.5846 9.1237 17.1219 29.8111 100.9579 13.3380 20.9944 14.5058 25.6289 78.2383 75.4391 16.6890 26.4653 20.3623 2.8124 7.1579 25.7804 86.9567 125.2065 334.3872 28.9960 24.4717 31.5883 33.3130 3.4136 19.5457 5.6980 3.3675 29.8434 34.3647 2.6901 5.0407 46.4182 6.2157 130.5141 92.8066 16 16 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.06 0.20 0.00 -0.05 0.17 -0.07 0.08 -0.25 0.03 -0.01 -0.02 -0.02 0.05 -0.09 0.05 0.01 -0.08 0.05 0.03 -0.14 0.01 -0.03 0.10 -0.09 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