Gaussian 09 GINC-KIMIK2071 CBGUSER 000255364 EM64L-G09RevD.01 13-Feb-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 212.18419999999992 0 1 AuxInfo=1/0/N:9,10,15,14,7,8,11,12,13,6,5,4,2,3,1/E:(1,2)(5,6)(7,8)(13,14)/CRV:3.3,4.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:27SO1O1NN2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s2s4s7;s3s4s8;s1s4s5;s1;s5s14;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32065.inp" -scrdir="/scratch/" chk=000255364.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 000255364 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 14 15 13 14 11 12 11 12 13 13 15 7 8 9 10 11 16 17 12 18 19 20 21 22 23 24 25 15 26 27 1.7939 1.7443 1.1983 1.2235 1.4638 1.4358 1.4204 1.3169 1.4148 1.5452 1.547 1.5336 1.5349 1.5071 1.113 1.1112 1.4988 1.1141 1.1141 1.0968 1.097 1.0964 1.0972 1.0954 1.0968 1.3619 1.0744 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 13 11 11 12 13 7 7 7 8 8 9 6 6 6 11 11 16 6 6 6 12 12 18 6 6 6 20 20 21 6 6 6 23 23 24 2 2 4 3 3 4 1 1 4 1 1 15 5 5 14 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 14 12 13 13 15 8 9 10 9 10 10 11 16 17 16 17 17 12 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 4 7 7 4 8 8 4 5 5 15 26 26 14 27 27 88.6827 123.1533 121.5242 115.212 110.5447 107.731 110.3294 109.3554 110.1974 109.257 109.9303 113.4798 110.2052 110.6919 108.3516 108.9296 104.7933 114.7652 110.3586 110.175 108.0044 108.6086 104.3907 112.5871 111.6506 111.7773 106.7462 106.8819 106.8386 111.4309 112.5128 111.5709 107.0869 106.6695 107.2475 121.0553 124.7129 114.2318 118.0578 123.1702 118.7577 116.8378 114.084 129.0431 110.7171 121.0465 128.2346 115.9593 116.4516 127.5891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 14 14 13 13 12 12 13 13 11 11 13 13 11 11 12 12 15 15 13 13 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 16 16 17 17 6 6 18 18 19 19 1 1 26 26 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 13 13 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 4 5 15 26 2 7 2 7 3 8 3 8 1 5 1 5 1 4 14 27 11 16 17 11 16 17 11 16 17 12 18 19 12 18 19 12 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 2 4 2 4 2 4 3 4 3 4 3 4 5 27 5 27 179.116 1.0729 -0.7163 179.7387 162.1726 -17.8689 -13.8214 166.1372 -171.5619 9.768 4.664 -174.006 170.9922 -11.3083 -5.3012 172.3983 -1.09 -178.8416 0.5308 -179.5084 -58.4991 179.7889 64.3312 61.8331 -59.8788 -175.3365 -177.1398 61.1483 -54.3094 49.4472 -72.8467 172.3966 -70.9682 166.7379 51.9812 168.1508 45.8569 -68.8997 -61.56 58.4987 178.1159 57.2794 177.338 -63.0448 177.7564 -62.185 57.4322 -62.9324 57.3573 177.9539 179.3803 -60.3299 60.2667 58.3368 178.6265 -60.7769 -136.8652 43.178 -14.1246 165.9185 99.3385 -80.6184 154.763 -26.6391 -81.6783 96.9196 30.9763 -150.4258 0.2828 -179.6728 179.7866 -0.169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 162 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 27 27 27 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= 35330 LenC2= 6468 LenP2D= 21588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.97D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00308 0.00321 0.00404 0.00655 0.00716 0.01216 0.01758 0.02039 0.02261 0.02300 0.02795 0.03663 0.04061 0.04362 0.04632 0.04777 0.04873 0.05042 0.05372 0.05428 0.05462 0.05511 0.05554 0.06833 0.08986 0.09453 0.09704 0.11021 0.13493 0.15004 0.15525 0.15644 0.15971 0.16001 0.16001 0.16010 0.16014 0.16042 0.17474 0.20086 0.22315 0.23179 0.24376 0.24976 0.26185 0.26537 0.27172 0.27611 0.29007 0.29127 0.29312 0.30740 0.31863 0.32178 0.32237 0.32276 0.32368 0.32796 0.34001 0.34021 0.34036 0.34074 0.34152 0.34337 0.35298 0.36601 0.38968 0.43332 0.44519 0.51212 0.54153 0.60263 0.86313 1.00112 RFO step: Lambda=-1.18198493D-07. 1 2 0.00092093 0.00000053 0.00000040 0.00000017 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 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.46564 3.37801 2.36828 2.36841 2.72143 2.72124 2.69932 2.48867 2.64305 2.93134 2.93161 2.93217 2.92418 2.87575 2.08585 2.09749 2.87574 2.09761 2.08583 2.08956 2.08877 2.08874 2.08949 2.09079 2.08961 2.61930 2.05557 2.05986 1.51566 2.18499 2.04856 2.04964 1.94626 1.87187 1.92939 1.91081 1.92957 1.91038 1.91137 2.00117 1.94793 1.91275 1.86386 1.86743 1.86404 2.00065 1.91257 1.94826 1.86779 1.86369 1.86426 1.95991 1.92979 1.93031 1.87917 1.87851 1.88337 1.93450 1.94585 1.93492 1.88372 1.87956 1.88280 2.09820 2.15647 2.02830 2.09832 2.15646 2.02820 2.10378 2.00300 2.17641 1.93512 2.10137 2.24670 2.02474 2.07549 2.18296 3.14095 -0.00012 0.00027 -3.14149 3.07881 -0.08442 -0.06375 3.05620 -3.07730 0.08570 0.06526 -3.05493 1.57322 -1.56896 -1.56927 1.57174 -0.00007 -3.14111 0.00030 -3.14108 -0.94298 -3.06500 1.15697 1.16187 -0.96015 -3.02137 -3.01420 1.14696 -0.91426 0.94414 -1.15580 3.06581 -1.16060 3.02266 0.96108 3.01565 0.91572 -1.14586 -1.03518 1.06411 -3.13399 1.03487 3.13416 -1.06394 3.14122 -1.04267 1.04241 -1.07380 1.02504 3.12301 -3.12098 -1.02214 1.07583 1.04423 -3.14012 -1.04215 -2.62515 0.53888 -0.45782 2.70621 1.53318 -1.58597 2.62251 -0.54128 -1.53612 1.58328 0.45523 -2.70855 -0.00039 3.14097 3.14140 -0.00043 -0.00003 0.00000 0.00008 0.00002 -0.00008 -0.00002 -0.00002 0.00002 -0.00003 0.00002 0.00004 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00005 0.00004 -0.00009 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00006 -0.00004 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00009 0.00002 -0.00004 -0.00002 0.00007 0.00005 -0.00001 0.00000 0.00001 0.00006 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00009 0.00019 -0.00028 -0.00003 -0.00005 0.00010 -0.00004 0.00007 -0.00005 -0.00003 0.00001 0.00008 -0.00011 0.00005 0.00002 -0.00006 -0.00012 -0.00012 0.00005 0.00010 0.00007 0.00003 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00003 0.00013 -0.00011 -0.00008 0.00001 0.00007 0.00003 0.00006 -0.00009 0.00001 -0.00001 0.00000 0.00010 0.00012 -0.00023 -0.00030 0.00065 0.00031 0.00069 0.00035 -0.00018 0.00012 -0.00022 0.00008 -0.00093 -0.00095 -0.00089 -0.00092 0.00003 0.00005 -0.00023 0.00005 -0.00001 -0.00015 -0.00005 0.00011 -0.00004 0.00006 0.00010 -0.00005 0.00005 0.00042 0.00046 0.00046 0.00029 0.00033 0.00034 0.00032 0.00036 0.00036 -0.00009 -0.00008 -0.00010 -0.00004 -0.00004 -0.00006 -0.00008 -0.00007 -0.00009 -0.00011 -0.00012 -0.00012 0.00000 -0.00001 -0.00001 -0.00004 -0.00005 -0.00005 -0.00071 -0.00036 -0.00055 -0.00020 -0.00059 -0.00024 -0.00015 -0.00047 -0.00031 -0.00062 -0.00019 -0.00050 0.00032 0.00002 0.00039 0.00010 -0.00003 0.00010 0.00010 0.00007 -0.00022 -0.00006 -0.00010 0.00003 -0.00009 0.00013 0.00014 -0.00005 0.00012 -0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00014 0.00011 0.00006 -0.00017 -0.00015 -0.00014 0.00018 -0.00007 0.00017 -0.00008 -0.00006 -0.00008 0.00013 -0.00019 -0.00012 0.00014 0.00014 -0.00010 -0.00024 0.00011 0.00013 -0.00002 0.00014 0.00006 -0.00011 -0.00012 0.00007 0.00006 0.00005 -0.00001 -0.00002 -0.00005 0.00002 0.00005 0.00001 -0.00010 0.00015 -0.00004 -0.00003 0.00011 -0.00007 0.00004 0.00019 -0.00023 0.00005 0.00007 -0.00012 0.00005 0.00011 -0.00016 0.00039 -0.00016 0.00007 0.00019 -0.00099 -0.00051 -0.00165 -0.00117 0.00054 0.00053 0.00120 0.00119 -0.00001 0.00061 -0.00061 0.00000 0.00021 -0.00037 -0.00016 -0.00055 -0.00025 -0.00014 -0.00026 -0.00003 0.00009 -0.00004 -0.00003 0.00008 -0.00005 0.00026 0.00033 0.00024 0.00003 0.00010 0.00001 0.00005 0.00013 0.00004 -0.00041 -0.00035 -0.00044 -0.00036 -0.00031 -0.00039 -0.00040 -0.00034 -0.00043 -0.00048 -0.00047 -0.00051 -0.00023 -0.00022 -0.00025 -0.00034 -0.00033 -0.00037 0.00087 0.00037 0.00089 0.00040 0.00106 0.00056 -0.00041 -0.00040 -0.00069 -0.00067 -0.00047 -0.00046 0.00003 0.00045 -0.00010 0.00031 -0.00001 0.00002 0.00012 0.00003 -0.00024 0.00001 -0.00006 0.00002 -0.00009 0.00014 0.00021 -0.00007 0.00014 -0.00001 -0.00004 0.00004 0.00000 0.00001 -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00015 0.00020 0.00026 -0.00045 -0.00018 -0.00019 0.00027 -0.00011 0.00024 -0.00013 -0.00010 -0.00006 0.00021 -0.00030 -0.00006 0.00016 0.00007 -0.00023 -0.00036 0.00017 0.00023 0.00005 0.00017 0.00008 -0.00013 -0.00011 0.00008 0.00005 0.00004 0.00001 -0.00002 -0.00002 0.00001 0.00004 -0.00001 -0.00010 0.00017 -0.00007 -0.00006 0.00024 -0.00019 -0.00005 0.00021 -0.00016 0.00007 0.00013 -0.00021 0.00005 0.00011 -0.00016 0.00049 -0.00005 -0.00017 -0.00011 -0.00034 -0.00020 -0.00096 -0.00082 0.00036 0.00064 0.00098 0.00126 -0.00094 -0.00034 -0.00151 -0.00091 0.00024 -0.00032 -0.00039 -0.00050 -0.00025 -0.00029 -0.00032 0.00008 0.00005 0.00002 0.00007 0.00003 0.00000 0.00068 0.00079 0.00071 0.00032 0.00044 0.00035 0.00037 0.00049 0.00040 -0.00050 -0.00043 -0.00054 -0.00041 -0.00034 -0.00045 -0.00047 -0.00041 -0.00052 -0.00059 -0.00059 -0.00063 -0.00023 -0.00023 -0.00027 -0.00038 -0.00038 -0.00042 0.00016 0.00001 0.00034 0.00020 0.00047 0.00032 -0.00056 -0.00087 -0.00100 -0.00130 -0.00067 -0.00097 0.00035 0.00047 0.00029 0.00042 3.46563 3.37802 2.36840 2.36845 2.72119 2.72124 2.69926 2.48869 2.64296 2.93148 2.93181 2.93209 2.92431 2.87574 2.08581 2.09753 2.87574 2.09762 2.08578 2.08951 2.08874 2.08872 2.08947 2.09079 2.08959 2.61930 2.05555 2.05986 1.51551 2.18518 2.04882 2.04918 1.94608 1.87168 1.92967 1.91071 1.92981 1.91025 1.91127 2.00111 1.94814 1.91244 1.86380 1.86759 1.86411 2.00043 1.91221 1.94842 1.86802 1.86374 1.86443 1.95999 1.92966 1.93020 1.87925 1.87857 1.88340 1.93450 1.94583 1.93490 1.88373 1.87960 1.88279 2.09810 2.15663 2.02823 2.09826 2.15670 2.02801 2.10373 2.00321 2.17625 1.93519 2.10151 2.24649 2.02479 2.07560 2.18279 3.14144 -0.00016 0.00010 3.14158 3.07847 -0.08462 -0.06471 3.05539 -3.07694 0.08634 0.06624 -3.05367 1.57228 -1.56930 -1.57077 1.57083 0.00017 -3.14143 -0.00009 -3.14158 -0.94323 -3.06529 1.15665 1.16195 -0.96011 -3.02135 -3.01414 1.14699 -0.91426 0.94481 -1.15500 3.06652 -1.16028 3.02309 0.96143 3.01602 0.91620 -1.14546 -1.03568 1.06367 -3.13454 1.03447 3.13382 -1.06439 3.14075 -1.04308 1.04189 -1.07439 1.02445 3.12238 -3.12121 -1.02237 1.07556 1.04384 -3.14050 -1.04257 -2.62500 0.53889 -0.45748 2.70641 1.53365 -1.58564 2.62195 -0.54214 -1.53711 1.58198 0.45457 -2.70952 -0.00004 3.14145 -3.14150 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000019 0.003513 0.000921 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.952504e-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 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 14 15 13 14 11 12 11 12 13 13 15 7 8 9 10 11 16 17 12 18 19 20 21 22 23 24 25 15 26 27 1.8339 1.7876 1.2532 1.2533 1.4401 1.44 1.4284 1.3169 1.3986 1.5512 1.5513 1.5516 1.5474 1.5218 1.1038 1.1099 1.5218 1.11 1.1038 1.1057 1.1053 1.1053 1.1057 1.1064 1.1058 1.3861 1.0878 1.09 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 13 11 11 12 13 7 7 7 8 8 9 6 6 6 11 11 16 6 6 6 12 12 18 6 6 6 20 20 21 6 6 6 23 23 24 2 2 4 3 3 4 1 1 4 1 1 15 5 5 14 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 14 12 13 13 15 8 9 10 9 10 10 11 16 17 16 17 17 12 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 4 7 7 4 8 8 4 5 5 15 26 26 14 27 27 86.8412 125.1906 117.3739 117.4355 111.5124 107.2501 110.5461 109.4816 110.5565 109.4565 109.5134 114.6584 111.6082 109.5922 106.7912 106.9961 106.8015 114.629 109.5822 111.6268 107.0167 106.7816 106.8144 112.2947 110.569 110.5987 107.6687 107.6309 107.9089 110.8387 111.4889 110.863 107.9291 107.691 107.8767 120.218 123.5564 116.2132 120.2247 123.5558 116.2072 120.5376 114.7635 124.699 110.8741 120.3996 128.7263 116.0088 118.9171 125.0741 -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|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 14 14 13 13 12 12 13 13 11 11 13 13 11 11 12 12 15 15 13 13 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 16 16 17 17 6 6 18 18 19 19 1 1 26 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 13 13 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 4 5 15 26 2 7 2 7 3 8 3 8 1 5 1 5 1 4 14 27 11 16 17 11 16 17 11 16 17 12 18 19 12 18 19 12 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 2 4 2 4 2 4 3 4 3 4 3 4 5 27 5 179.9629 -0.0068 0.0155 180.0057 176.403 -4.8371 -3.6524 175.1075 -176.3164 4.91 3.739 -175.0346 90.1387 -89.8948 -89.9124 90.0542 -0.0039 -179.9722 0.017 -179.9705 -54.0286 -175.6116 66.2895 66.5703 -55.0127 -173.1117 -172.7012 65.7158 -52.3832 54.095 -66.2222 175.6579 -66.4973 173.1855 55.0656 172.7839 52.4667 -65.6532 -59.3117 60.9688 -179.5647 59.2939 179.5744 -60.9591 179.9788 -59.7407 59.7258 -61.5243 58.7305 178.9353 -178.8192 -58.5645 61.6403 59.8298 -179.9155 -59.7107 -150.4101 30.8757 -26.2312 155.0546 87.845 -90.8692 150.2588 -31.0128 -88.0131 90.7153 26.083 -155.1886 -0.0221 179.9646 -180.0112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.18419999999992 AuxInfo=1/0/N:9,10,15,14,7,8,11,12,13,6,5,4,2,3,1/E:(1,2)(5,6)(7,8)(13,14)/CRV:3.3,4.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:27SO1O1NN2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s2s4s7;s3s4s8;s1s4s5;s1;s5s14;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.596388 0.000000 2.222317 4.577426 0.000000 2.745265 2.321306 2.282774 0.000000 2.623045 2.839856 3.928968 2.471551 0.000000 5.312356 3.589586 3.681776 2.906661 5.284871 0.000000 5.221374 2.400844 4.122745 2.494947 4.478555 1.545202 0.000000 4.345297 4.149516 2.397869 2.525603 4.973216 1.546973 2.497350 0.000000 5.554363 3.804003 4.089754 3.399299 5.570213 1.533581 2.527065 2.526493 0.000000 6.709603 4.842434 4.898143 4.347980 6.710393 1.534876 2.513081 2.512999 2.512461 0.000000 4.127764 1.198327 3.632026 1.463798 3.031905 2.552353 1.507057 2.966635 3.045671 3.879659 0.000000 2.861019 3.615150 1.223466 1.435836 3.681914 2.565538 2.900341 1.498784 3.155851 3.872936 2.550131 0.000000 1.793885 2.843357 2.626179 1.420449 1.316917 4.318080 3.816618 3.790143 4.645702 5.766349 2.516881 2.411816 0.000000 1.744278 5.048928 3.948001 3.847539 2.354471 6.683848 6.287388 5.904319 6.878241 8.125649 4.964011 4.410899 2.473187 0.000000 2.564785 4.223802 4.493941 3.637190 1.414826 6.527714 5.843873 6.020711 6.746547 7.973206 4.413353 4.599269 2.245828 1.361935 0.000000 6.157869 2.553241 5.167130 3.417060 5.112132 2.194178 1.113004 3.479061 2.777569 2.770138 2.136872 3.949467 4.640187 7.098866 6.515986 0.000000 5.510848 2.985555 4.413299 2.919235 4.752451 2.199085 1.111249 2.779931 3.497541 2.721550 2.143051 3.247777 4.145831 6.540267 6.086908 1.762173 0.000000 4.763759 4.680927 2.858348 3.073960 5.382348 2.198526 2.852218 1.114098 3.487188 2.653266 3.488902 2.125983 4.254884 6.284606 6.404016 3.850577 2.683546 0.000000 4.740166 5.089959 2.584261 3.389456 5.779920 2.196156 3.475557 1.114081 2.714038 2.836047 3.946013 2.133818 4.523638 6.412719 6.708327 4.347619 3.827788 1.760497 0.000000 4.805670 3.370999 3.661227 2.898014 4.825237 2.201600 2.817076 2.781878 1.096832 3.488377 2.748492 2.853356 3.937584 6.034779 5.917405 3.169990 3.854712 3.850606 3.014913 0.000000 6.418874 3.899283 5.119940 4.111968 6.077796 2.190142 2.778766 3.495404 1.097018 2.794242 3.400360 4.125890 5.326435 7.604531 7.318633 2.571301 3.782784 4.350230 3.752911 1.760647 0.000000 6.000290 4.864511 4.323813 4.174213 6.400347 2.191238 3.495899 2.815532 1.096385 2.757916 4.058590 3.604277 5.369838 7.447616 7.480345 3.781887 4.356662 3.760706 2.548099 1.761686 1.761343 0.000000 7.489188 4.980173 5.812776 4.971587 7.200361 2.188687 2.793850 3.484500 2.760471 1.097204 4.215432 4.724403 6.382396 8.807717 8.527231 2.593856 3.089820 3.697600 3.828754 3.790586 2.591855 3.081131 0.000000 6.920107 5.161852 5.127488 4.597734 6.888681 2.200735 2.764248 2.787018 3.486452 1.095394 4.171364 4.127382 5.979121 8.307276 8.141815 3.112543 2.509739 2.469476 3.245223 4.362963 3.800717 3.785023 1.763523 0.000000 7.074471 5.729100 5.076524 4.973284 7.415409 2.190119 3.484456 2.773057 2.781901 1.096786 4.722887 4.230268 6.361534 8.608686 8.603009 3.790162 3.738942 2.945934 2.648140 3.789041 3.170157 2.575740 1.759883 1.765011 0.000000 2.475858 6.111943 4.672301 4.875309 3.388174 7.664711 7.336973 6.796138 7.824063 9.095705 6.031324 5.303372 3.529863 1.074403 2.195539 8.164139 7.574868 7.151291 7.213827 6.958842 8.579897 8.323613 9.812058 9.271120 9.523464 0.000000 3.631249 4.731240 5.574780 4.560789 2.132904 7.410074 6.589155 7.010347 7.609135 8.841411 5.132308 5.625312 3.230455 2.199530 1.085799 7.155758 6.803890 7.373091 7.741342 6.770970 8.088691 8.395909 9.325995 8.992872 9.529251 2.689248 0.000000 1.2225807 0.3727908 0.3068295 -10.03971 -10.03593 -9.99207 -9.95011 -9.93478 -9.92944 -9.92553 -9.90900 -9.90513 -9.90221 -7.71890 -5.74069 -5.73510 -5.73067 -1.02971 -1.01329 -0.91219 -0.87051 -0.79381 -0.73863 -0.69933 -0.69454 -0.65752 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74117 1.22714 0.98023 1.00505 1.11344 0.84026 1.79054 1.79837 1.80475 0.21143 0.20987 0.20977 0.60566 0.71053 0.78024 0.30997 0.48157 0.81785 1.13248 0.85914 0.98162 0.83133 1.28830 1.12937 0.98387 0.34649 0.23477 0.31099 1.13248 0.85913 0.97321 0.85987 1.22872 1.15720 1.02203 0.31207 0.30046 0.37041 1.15928 0.83089 0.83004 0.73388 0.95935 0.98647 1.12691 0.09882 0.07979 0.42809 1.15978 0.83029 0.88851 0.75408 0.92269 1.12131 0.87282 -0.04752 0.22018 0.27932 1.17435 0.81408 0.72612 0.46640 0.86743 0.83920 0.87104 0.01301 -0.01381 -0.05325 1.17423 0.81407 0.72162 0.68694 0.86072 0.91345 0.92171 0.09253 0.13462 0.22665 1.17423 0.81408 0.72250 0.67546 0.85162 0.91926 0.92448 0.07057 0.15777 0.21506 1.17421 0.81426 0.72323 0.70897 0.93244 0.93241 0.86447 0.22723 0.23078 0.12010 1.17422 0.81423 0.72520 0.70610 0.87371 0.93032 0.91930 0.14336 0.23622 0.21936 1.17453 0.81393 0.79633 0.26322 0.91157 0.82539 0.75386 0.07536 0.09905 0.13143 1.17451 0.81395 0.79741 0.24571 0.93169 0.82762 0.73654 -0.05238 0.07034 0.15727 1.17430 0.81423 0.76163 0.44084 0.84258 0.87547 0.87435 -0.06445 0.20384 0.26655 1.17433 0.81416 0.76047 0.56393 0.92223 0.92602 0.80985 0.14987 0.08258 0.30471 1.17442 0.81421 0.77054 0.40739 0.85510 0.93040 0.81032 0.10219 0.12059 0.22995 0.50421 0.24496 0.50489 0.25244 0.50316 0.24666 0.50328 0.24156 0.51514 0.24870 0.51281 0.25925 0.51340 0.26352 0.51300 0.25903 0.51495 0.26566 0.51333 0.26086 0.51113 0.21631 0.51465 0.22414 -4.4956 -1.5207 -0.9177 4.8337 -77.9608 -108.5622 -94.3716 -2.2274 0.8928 -2.2960 15.6707 -14.9307 -0.7400 -2.2274 0.8928 -2.2960 2.6580 19.5079 -22.7518 -23.1654 3.0705 -3.2112 -21.1583 8.7580 -10.2277 -0.6389 -3245.0347 -1053.5043 -289.6254 63.4223 20.4538 87.4046 -40.9837 22.9020 -21.7752 -706.1321 -672.3918 -208.2670 -8.4515 3.6602 30.7664 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 0 212.18419999999992 AuxInfo=1/0/N:9,10,15,14,7,8,11,12,13,6,5,4,2,3,1/E:(1,2)(5,6)(7,8)(13,14)/CRV:3.3,4.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:27SO1O1NN2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s2s4s7;s3s4s8;s1s4s5;s1;s5s14;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.645722 0.000000 3.642758 4.671872 0.000000 2.840032 2.336933 2.336979 0.000000 2.668520 3.388940 3.393267 2.432381 0.000000 5.321906 3.718599 3.717914 2.898023 5.276911 0.000000 5.005595 2.448433 4.203106 2.515121 4.634470 1.551198 0.000000 5.005044 4.202929 2.448482 2.514949 4.635326 1.551339 2.498017 0.000000 5.054628 4.070325 4.068097 3.368350 5.774414 1.551636 2.550145 2.550421 0.000000 6.869038 4.954595 4.953924 4.364827 6.657870 1.547409 2.530165 2.529888 2.531019 0.000000 3.643519 1.253241 3.676505 1.440120 3.296946 2.586840 1.521782 2.950028 3.143606 3.917269 0.000000 3.642149 3.676401 1.253311 1.440017 3.298945 2.586530 2.950157 1.521777 3.142646 3.916923 2.556921 0.000000 1.833937 2.734967 2.736388 1.428418 1.316948 4.311526 3.819930 3.820249 4.584842 5.792470 2.450716 2.451429 0.000000 1.787563 4.525782 4.525452 3.892127 2.361696 6.700866 6.195707 6.195585 6.681911 8.220017 4.724880 4.724676 2.489461 0.000000 2.623409 4.315486 4.318434 3.621310 1.398641 6.518300 5.889670 5.890249 6.819915 7.956012 4.458003 4.459270 2.245314 1.386076 0.000000 5.518303 2.577888 5.200020 3.375826 5.399461 2.210342 1.103785 3.482148 2.777670 2.840651 2.122416 3.958220 4.552597 6.766966 6.564282 0.000000 5.682991 2.929233 4.553215 2.999943 4.782245 2.189265 1.109945 2.779073 3.508840 2.703764 2.129616 3.344211 4.238047 6.648726 6.118256 1.777243 0.000000 5.681711 4.550897 2.930710 2.998859 4.782056 2.189303 2.778387 1.110005 3.509092 2.703893 3.342565 2.129928 4.237389 6.647705 6.117832 3.807923 2.597779 0.000000 5.518050 5.200620 2.577250 3.375967 5.400995 2.210691 3.482272 1.103772 2.778696 2.840039 3.958601 2.122277 4.553469 6.767260 6.565519 4.366448 3.808373 1.777429 0.000000 4.041434 3.642250 3.639357 2.845516 5.108852 2.220819 2.822689 2.822838 1.105748 3.514054 2.836580 2.835282 3.837915 5.731886 6.014770 3.115038 3.865056 3.864989 3.116011 0.000000 5.652804 4.233104 5.123253 4.114160 6.476724 2.198738 2.809630 3.515810 1.105328 2.777262 3.542827 4.136985 5.286899 7.303657 7.491267 2.584155 3.787894 4.358306 3.806487 1.785033 0.000000 5.652126 5.125360 4.230454 4.114101 6.477181 2.199106 3.515788 2.810283 1.105313 2.777587 4.137897 3.541847 5.286986 7.303359 7.491518 3.805724 4.358479 3.788987 2.585679 1.784591 1.787413 0.000000 7.343867 5.102937 5.863084 4.976582 7.288342 2.198724 2.794206 3.502751 2.781114 1.105709 4.256175 4.762248 6.379022 8.753931 8.554713 2.655766 3.047907 3.732678 3.853717 3.806693 2.568816 3.129509 0.000000 7.330737 5.197841 5.196717 4.622363 6.708099 2.207468 2.781475 2.779727 3.509403 1.106399 4.176105 4.175222 6.028513 8.511788 8.069758 3.205896 2.489551 2.487883 3.202808 4.389096 3.800629 3.800306 1.788828 0.000000 7.343740 5.864056 5.102805 4.977095 7.289531 2.199081 3.503177 2.795164 2.780535 1.105773 4.762934 4.256545 6.379709 8.754274 8.555684 3.853793 3.733322 3.050178 2.656349 3.806201 3.128181 2.568515 1.785615 1.788285 0.000000 2.519224 5.448043 5.446883 4.941645 3.408139 7.698817 7.213689 7.213364 7.563080 9.231363 5.735475 5.734900 3.559955 1.087760 2.234029 7.729233 7.704585 7.703395 7.729230 6.560479 8.148509 8.148020 9.739626 9.563751 9.739773 0.000000 3.685751 5.129577 5.134100 4.550978 2.149127 7.421558 6.728887 6.729884 7.831432 8.805614 5.332381 5.334364 3.248241 2.201310 1.090031 7.413328 6.828524 6.828519 7.415164 7.065573 8.505878 8.506417 9.424888 8.822468 9.426213 2.693300 0.000000 1.1677246 0.3469176 0.3241942 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 35330 LenC2= 6455 LenP2D= 21463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.50D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1044.90365018898 -1044.48633641983 0.417313769145 -1045.19977451991 -0.713438100073 -1045.30902944943 -0.109254929518 -1045.32683334795 -0.017803898520 -1045.33586513865 -0.009031790702 -1045.33712400950 -0.001258870853 -1045.33718249078 -0.000058481281 -1045.33719711348 -0.000014622695 -1045.33719848109 -0.000001367611 -1045.33740041446 -0.000201933374 -1045.33740052881 -0.000000114346 -1045.33740055555 -0.000000026746 -1045.33740087176 -0.000000316209 -1045.33740089752 -0.000000025757 -1045.33740089899 -0.000000001473 -1045.33740089911 -0.000000000115 -1045.33740089910 0.000000000011 -1045.33740089911 -0.000000000014 -1045.33740090 19 1.042165729134e+03 -4.733121726373e+03 1.506967411794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.76870682e+00 -5.98290176e-01 -3.61032769e-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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.026499131 -0.038594465 0.005467292 0.029715475 0.062446171 0.024561458 -0.004006472 -0.053766245 -0.001778316 0.000680883 -0.002185632 -0.003754861 0.004704714 0.008025247 0.001036735 -0.000666750 -0.001838825 -0.007112053 -0.012335949 0.007100904 -0.004005628 -0.014439823 -0.005144121 -0.001477640 0.000220019 0.000699268 0.006286030 -0.004117962 0.000485389 0.001087637 -0.023040839 -0.052426940 -0.019908972 -0.029906224 0.042693737 -0.001665999 -0.002115556 0.004456566 -0.000084934 0.012058865 0.005053493 0.001246262 -0.006847990 0.027357944 -0.001834159 0.005427323 -0.003780949 0.001005732 0.001635171 -0.003548009 0.000246471 0.001856493 0.002963060 0.001555627 0.005150154 0.004194639 -0.000570129 0.006091883 0.000054468 0.001767191 -0.002908408 0.005184388 0.000299548 -0.002933048 -0.005691264 -0.000149053 -0.002030303 0.004963917 0.002779726 0.001766256 0.000336848 -0.007275353 -0.001466594 -0.005793773 0.002311327 0.008038899 -0.004514684 0.000165543 0.002970650 0.001268866 -0.000199483 0.062446171 0.015335517 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1045.37102653465 -1045.37104192617 -0.000015391519 -1045.37104118255 0.000000743615 -1045.37104214310 -0.000000960550 -1045.37104216331 -0.000000020205 -1045.37104216948 -0.000000006176 -1045.37104216973 -0.000000000245 -1045.37104216974 -0.000000000016 -1045.37104216977 -0.000000000032 -1045.37104217 9 1.041306310779e+03 -4.692957254844e+03 1.487396304263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74109 1.22727 0.97863 1.00667 1.10224 0.84870 1.79156 1.80499 1.79809 0.21113 0.20958 0.21006 0.62050 0.78543 0.70501 0.31708 0.80343 0.53748 1.13255 0.85912 0.97992 0.85688 1.25960 1.11553 0.99459 0.36169 0.28168 0.34306 1.13255 0.85912 0.97992 0.85689 1.25309 1.11151 1.00508 0.35637 0.27318 0.35694 1.15927 0.83086 0.82763 0.73044 0.94889 0.98653 1.14214 0.09558 0.08648 0.41487 1.15981 0.83030 0.89605 0.73215 0.94309 0.86755 1.10401 -0.08091 0.25898 0.21760 1.17438 0.81408 0.72476 0.48245 0.86360 0.83895 0.86137 0.00147 -0.00762 -0.03925 1.17425 0.81409 0.72411 0.67024 0.84793 0.90831 0.93340 0.07751 0.12384 0.23786 1.17425 0.81409 0.72408 0.67035 0.84718 0.92969 0.91268 0.07382 0.17771 0.18790 1.17425 0.81428 0.72244 0.71522 0.92625 0.92220 0.86061 0.22690 0.21776 0.12894 1.17426 0.81425 0.72381 0.71488 0.86451 0.92466 0.91562 0.13742 0.23254 0.21961 1.17462 0.81394 0.79749 0.27821 0.91338 0.81481 0.72303 0.07642 0.08236 0.14979 1.17462 0.81394 0.79747 0.27827 0.91459 0.81915 0.71746 0.07447 0.07599 0.15820 1.17439 0.81409 0.75754 0.51955 0.84273 0.86326 0.83659 -0.08009 0.27283 0.15625 1.17446 0.81417 0.76389 0.59361 0.88083 0.82031 0.89537 0.14968 0.28873 0.09600 1.17441 0.81426 0.77353 0.40815 0.86692 0.81652 0.91014 0.08992 0.21508 0.11399 0.50723 0.23755 0.50498 0.25043 0.50497 0.25050 0.50724 0.23749 0.51156 0.26020 0.51000 0.27108 0.51000 0.27096 0.50973 0.26852 0.51062 0.27600 0.50970 0.26847 0.50467 0.22641 0.51043 0.22851 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 S O O N N C C C C C C C C C C H H H H H H H H H H H H 0.301048 -0.184612 -0.184647 -0.222688 0.071375 0.285821 -0.511547 -0.511740 -0.708839 -0.721561 0.175945 0.175831 -0.157148 -0.477065 -0.182932 0.255218 0.244585 0.244535 0.255273 0.228240 0.218921 0.219040 0.221749 0.213383 0.221836 0.268922 0.261057 0.00000 -1.15873566e+00 -8.26144322e-02 2.81976465e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9452 -0.2100 0.7167 3.0384 -71.1721 -110.4145 -94.7382 -0.5001 4.0491 -3.8237 20.9361 -18.3062 -2.6299 -0.5001 4.0491 -3.8237 38.9617 0.8598 -52.3946 -30.0785 1.0280 -7.8282 -10.7985 1.0010 -17.8593 -4.5718 -3118.2691 -823.6703 -583.6908 2.0971 -58.7299 4.1695 -45.9490 -67.2230 -19.4027 -720.0101 -651.4569 -221.7113 -17.2217 -34.4959 -7.6978 0 -1045.3710422 6.399E-9 3.134E-5 15.5655108,-13.6102378,-1.955273,-0.3717882,3.0103918,-2.8428508 C01 [X(C10H12N2O2S1)] -1.1587357 -0.0826144 0.2819765 @ -0.000042563 -0.000017345 0.000001168 0.000060107 0.000048260 0.000029971 0.000032692 -0.000008336 -0.000001116 -0.000064481 0.000120514 0.000043592 0.000007884 0.000027293 -0.000054970 0.000029886 0.000000880 0.000069864 0.000009557 0.000023555 -0.000017453 0.000017933 -0.000036060 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AuxInfo=1/0/N:9,10,15,14,7,8,11,12,13,6,5,4,2,3,1/E:(1,2)(5,6)(7,8)(13,14)/CRV:3.3,4.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:27SO1O1NN2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s2s4s7;s3s4s8;s1s4s5;s1;s5s14;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000255364 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H12N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.18419999999992 0 1 AuxInfo=1/0/N:9,10,15,14,7,8,11,12,13,6,5,4,2,3,1/E:(1,2)(5,6)(7,8)(13,14)/CRV:3.3,4.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:27SO1O1NN2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s2s4s7;s3s4s8;s1s4s5;s1;s5s14;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-461.inp" -scrdir="/scratch/" chk=000255364-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 000255364 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000364 0.000086 0.010782 0.003640 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.494235e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1118.8835866351 182 420 182 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 27 27 27 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 0 212.18419999999992 AuxInfo=1/0/N:9,10,15,14,7,8,11,12,13,6,5,4,2,3,1/E:(1,2)(5,6)(7,8)(13,14)/CRV:3.3,4.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:27SO1O1NN2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s2s4s7;s3s4s8;s1s4s5;s1;s5s14;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.645721 0.000000 3.642758 4.671871 0.000000 2.840033 2.336933 2.336979 0.000000 2.668520 3.388940 3.393267 2.432381 0.000000 5.321906 3.718599 3.717914 2.898023 5.276911 0.000000 5.005595 2.448433 4.203106 2.515120 4.634471 1.551198 0.000000 5.005045 4.202929 2.448483 2.514949 4.635327 1.551339 2.498017 0.000000 5.054628 4.070325 4.068096 3.368349 5.774414 1.551637 2.550146 2.550421 0.000000 6.869038 4.954595 4.953924 4.364827 6.657870 1.547408 2.530165 2.529887 2.531019 0.000000 3.643519 1.253240 3.676505 1.440120 3.296946 2.586841 1.521782 2.950029 3.143607 3.917269 0.000000 3.642149 3.676401 1.253310 1.440017 3.298946 2.586530 2.950157 1.521778 3.142646 3.916923 2.556922 0.000000 1.833937 2.734967 2.736388 1.428418 1.316948 4.311525 3.819930 3.820249 4.584842 5.792470 2.450716 2.451429 0.000000 1.787564 4.525781 4.525452 3.892128 2.361696 6.700866 6.195707 6.195586 6.681911 8.220017 4.724880 4.724677 2.489461 0.000000 2.623409 4.315485 4.318435 3.621311 1.398641 6.518300 5.889671 5.890249 6.819915 7.956012 4.458003 4.459271 2.245315 1.386076 0.000000 5.518303 2.577888 5.200020 3.375826 5.399461 2.210341 1.103784 3.482148 2.777670 2.840651 2.122416 3.958220 4.552597 6.766965 6.564282 0.000000 5.682992 2.929234 4.553215 2.999943 4.782246 2.189264 1.109946 2.779074 3.508840 2.703764 2.129617 3.344212 4.238048 6.648727 6.118257 1.777242 0.000000 5.681711 4.550897 2.930710 2.998859 4.782056 2.189302 2.778387 1.110005 3.509092 2.703893 3.342565 2.129928 4.237389 6.647705 6.117832 3.807922 2.597779 0.000000 5.518050 5.200620 2.577250 3.375967 5.400995 2.210691 3.482272 1.103772 2.778696 2.840039 3.958602 2.122277 4.553469 6.767261 6.565520 4.366447 3.808373 1.777429 0.000000 4.041434 3.642250 3.639357 2.845515 5.108852 2.220819 2.822689 2.822838 1.105748 3.514054 2.836580 2.835281 3.837914 5.731885 6.014769 3.115038 3.865056 3.864988 3.116011 0.000000 5.652804 4.233104 5.123252 4.114159 6.476724 2.198738 2.809630 3.515809 1.105328 2.777262 3.542827 4.136985 5.286898 7.303657 7.491267 2.584155 3.787894 4.358305 3.806486 1.785033 0.000000 5.652127 5.125360 4.230455 4.114101 6.477182 2.199106 3.515788 2.810283 1.105314 2.777586 4.137898 3.541847 5.286986 7.303359 7.491518 3.805724 4.358479 3.788987 2.585679 1.784592 1.787412 0.000000 7.343868 5.102938 5.863084 4.976582 7.288342 2.198724 2.794206 3.502751 2.781115 1.105709 4.256176 4.762249 6.379022 8.753932 8.554714 2.655766 3.047907 3.732679 3.853717 3.806694 2.568816 3.129510 0.000000 7.330738 5.197842 5.196717 4.622363 6.708100 2.207468 2.781475 2.779727 3.509404 1.106399 4.176106 4.175222 6.028513 8.511789 8.069759 3.205895 2.489551 2.487883 3.202808 4.389096 3.800629 3.800306 1.788828 0.000000 7.343740 5.864056 5.102804 4.977094 7.289531 2.199081 3.503176 2.795163 2.780535 1.105772 4.762934 4.256545 6.379708 8.754273 8.555684 3.853793 3.733321 3.050177 2.656349 3.806201 3.128181 2.568515 1.785615 1.788284 0.000000 2.519224 5.448043 5.446883 4.941645 3.408139 7.698818 7.213690 7.213365 7.563080 9.231363 5.735475 5.734900 3.559956 1.087760 2.234029 7.729233 7.704586 7.703395 7.729231 6.560479 8.148509 8.148020 9.739627 9.563752 9.739773 0.000000 3.685751 5.129576 5.134100 4.550979 2.149126 7.421558 6.728887 6.729885 7.831432 8.805614 5.332381 5.334365 3.248241 2.201310 1.090031 7.413328 6.828525 6.828519 7.415164 7.065572 8.505878 8.506417 9.424889 8.822469 9.426212 2.693300 0.000000 C10H12N2O2S 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 0 212.18419999999992 AuxInfo=1/0/N:9,10,15,14,7,8,11,12,13,6,5,4,2,3,1/E:(1,2)(5,6)(7,8)(13,14)/CRV:3.3,4.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:27SO1O1NN2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s2s4s7;s3s4s8;s1s4s5;s1;s5s14;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1677247 0.3469176 0.3241941 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= 35330 LenC2= 6455 LenP2D= 21463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.50D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1044.92900514783 -1044.42065786084 0.508347286996 -1045.03952224343 -0.618864382593 -1045.35995148506 -0.320429241626 -1045.36398552844 -0.004034043384 -1045.37006210571 -0.006076577266 -1045.37060150994 -0.000539404230 -1045.37075995563 -0.000158445694 -1045.37076865119 -0.000008695562 -1045.37077095245 -0.000002301260 -1045.37095025080 -0.000179298346 -1045.37095103358 -0.000000782785 -1045.37095078759 0.000000245995 -1045.37095127525 -0.000000487664 -1045.37095131352 -0.000000038264 -1045.37095131605 -0.000000002536 -1045.37095131658 -0.000000000528 -1045.37095131658 -0.000000000001 -1045.37095131662 -0.000000000036 -1045.37095132 19 1.041306941412e+03 -4.692958856008e+03 1.487397376644e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741801. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.64D-15 1.19D-09 XBig12= 2.21D+02 1.05D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.64D-15 1.19D-09 XBig12= 1.40D+02 3.03D+00. 81 vectors produced by pass 2 Test12= 8.64D-15 1.19D-09 XBig12= 8.71D-01 1.11D-01. 81 vectors produced by pass 3 Test12= 8.64D-15 1.19D-09 XBig12= 8.97D-04 4.50D-03. 61 vectors produced by pass 4 Test12= 8.64D-15 1.19D-09 XBig12= 2.11D-07 4.87D-05. 9 vectors produced by pass 5 Test12= 8.64D-15 1.19D-09 XBig12= 1.64D-11 4.39D-07. 3 vectors produced by pass 6 Test12= 8.64D-15 1.19D-09 XBig12= 2.65D-15 6.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 397 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.965 -0.006 113.926 1.913 -0.078 118.330 276.135 -0.032 234.540 8.194 -0.318 256.872 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1345.500S 2018-02-13T11:14:22.000+01:00 -88.13440 -18.76803 -18.76802 -14.07546 -14.02181 -10.03326 -10.03326 -10.00551 -9.94790 -9.94682 -9.94605 -9.92832 -9.92831 -9.90569 -9.90282 -7.73572 -5.75708 -5.75306 -5.74775 -0.99358 -0.97456 -0.91396 -0.86864 -0.78506 -0.74598 -0.69580 -0.68790 -0.66023 -0.63920 -0.59580 -0.58080 -0.54751 -0.52174 -0.47625 -0.46546 -0.45622 -0.43913 -0.42702 -0.42269 -0.40577 -0.39859 -0.39052 -0.37912 -0.37301 -0.36384 -0.35927 -0.35338 -0.35077 -0.33832 -0.32737 -0.32316 -0.31007 -0.30855 -0.26365 -0.25948 -0.24566 -0.23649 -0.23340 -0.22094 -0.08338 -0.07674 -0.04277 -0.01529 -0.00398 0.03265 0.06041 0.08613 0.09688 0.10245 0.11083 0.11866 0.12220 0.12593 0.12854 0.13286 0.13587 0.13612 0.14730 0.15969 0.16885 0.17446 0.19444 0.19885 0.20694 0.20847 0.21459 0.23027 0.24228 0.24826 0.25877 0.26498 0.27256 0.27842 0.29919 0.29980 0.31943 0.32433 0.32842 0.33524 0.34490 0.34737 0.36044 0.36338 0.36958 0.37676 0.38836 0.39634 0.39669 0.41619 0.44270 0.44344 0.44847 0.45300 0.46628 0.47908 0.50390 0.52588 0.52749 0.53712 0.53743 0.56875 0.59331 0.59967 0.60692 0.62080 0.63482 0.65149 0.66878 0.70701 0.73341 0.76952 0.78122 0.80214 0.81147 0.83288 0.84977 0.86119 0.88471 0.90175 0.92738 0.93867 0.95162 0.96148 0.98931 0.98993 1.04783 1.06609 1.07402 1.11502 1.11637 1.12517 1.13911 1.15462 1.16048 1.24776 1.24835 1.28792 1.37771 1.38312 1.41449 1.46259 1.66024 1.68826 5.08317 5.09351 5.19948 7.40303 22.34841 22.41054 22.44552 22.47888 22.53417 22.60756 22.62422 22.63240 22.64255 22.65468 31.48418 31.50831 41.53018 41.53520 191.65461 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 S O O N N C C C C C C C C C C H H H H H H H H H H H H 0.301119 -0.184614 -0.184649 -0.222594 0.071375 0.285979 -0.511794 -0.511793 -0.708912 -0.721507 0.175952 0.175720 -0.156975 -0.477155 -0.183006 0.255279 0.244689 0.244586 0.255279 0.228257 0.218919 0.219018 0.221729 0.213364 0.221790 0.268895 0.261050 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O N N C C C C C C C C C C 0.301119 -0.184614 -0.184649 -0.222594 0.071375 0.285979 -0.011826 -0.011928 -0.042718 -0.064624 0.175952 0.175720 -0.156975 -0.208260 0.078045 0.00000 -1.14304011e+00 -9.47359493e-04 3.54321330e-01 1.75965411e+02 -5.74394924e-03 1.13926099e+02 1.91348911e+00 -7.78283934e-02 1.18330264e+02 -16.3857 -7.5431 -5.9579 0.0022 0.0024 0.0030 31.1643 45.2293 72.4683 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 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 30.7562 45.2100 72.4478 78.7950 115.8346 147.3764 185.1571 223.9645 226.2980 258.6747 285.3173 328.3552 342.5950 357.8580 389.1323 432.8030 446.1468 500.6730 536.2031 545.5754 572.4459 588.8371 593.8654 638.2654 642.8662 694.9046 739.6726 799.9419 835.7837 871.9992 874.8006 887.1790 927.3477 929.2754 941.9125 986.5615 1008.5329 1026.2542 1036.8705 1093.1581 1122.9571 1133.3986 1167.4151 1211.5496 1212.6081 1267.2359 1280.0371 1284.4877 1287.6631 1306.4892 1329.2703 1385.6959 1405.3597 1431.4035 1441.5737 1446.0486 1462.9456 1471.3544 1484.6518 1485.8155 1504.9244 1613.3120 1651.3966 2972.1494 2977.2128 2978.1868 2982.7302 3067.0755 3068.2189 3072.1310 3072.2788 3074.6198 3079.6127 3205.7600 3249.4107 6.1187 5.4522 4.1827 5.6991 8.9670 4.1100 1.0435 7.5229 1.2783 1.6168 7.2089 2.9190 2.6044 2.6876 5.7147 3.2365 4.4125 5.1676 6.4641 4.7679 3.6018 6.3927 3.8105 4.7636 6.8809 7.5979 1.2587 3.2392 5.7962 6.5566 1.3436 1.7625 2.3298 1.7905 1.4379 2.0063 1.5198 3.9975 1.9858 1.8729 2.0406 1.6711 2.2284 2.8782 2.3187 2.8274 1.3775 2.7022 1.8396 2.7920 1.8569 1.2017 1.1970 1.0739 1.0812 5.6387 1.0473 1.0556 1.0601 1.0611 8.7268 11.7635 11.7489 1.0359 1.0435 1.0647 1.0583 1.0995 1.0952 1.0973 1.0997 1.0975 1.0986 1.0918 1.1018 0.0034 0.0066 0.0129 0.0208 0.0709 0.0526 0.0211 0.2223 0.0386 0.0637 0.3458 0.1854 0.1801 0.2028 0.5098 0.3572 0.5175 0.7632 1.0950 0.8361 0.6954 1.3059 0.7918 1.1434 1.6755 2.1617 0.4058 1.2212 2.3855 2.9374 0.6058 0.8174 1.1805 0.9110 0.7516 1.1505 0.9108 2.4806 1.2579 1.3186 1.5161 1.2648 1.7894 2.4891 2.0088 2.6751 1.3298 2.6268 1.7971 2.8079 1.9332 1.3596 1.3929 1.2964 1.3238 6.9470 1.3206 1.3464 1.3768 1.3802 11.6449 18.0395 18.8778 5.3913 5.4496 5.5637 5.5475 6.0937 6.0744 6.1019 6.1154 6.1127 6.1385 6.6110 6.8545 0.1594 3.0679 0.0522 5.3377 3.2170 3.3343 0.1710 2.4548 0.7445 1.0812 0.0885 2.6433 0.1704 4.4189 3.7509 1.4648 7.4085 0.4211 8.2625 31.4827 11.3674 4.3816 24.7554 13.3537 7.2542 3.4145 77.3798 1.5244 9.4720 34.4518 1.2342 0.2673 9.5406 0.0513 1.2198 5.0206 1.4197 0.1022 43.2140 30.6329 150.9335 10.5444 6.9386 29.6012 171.5896 30.8766 7.3229 105.0606 11.9776 133.0100 20.8597 19.3557 18.1719 6.8967 6.8194 6.1557 1.0622 10.7414 6.4540 12.8049 58.7649 351.9837 59.7960 32.7600 28.4437 6.0225 2.5647 16.3771 1.6149 7.8883 5.8660 56.2346 52.5131 3.8515 0.9092 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.27 0.00 0.02 0.00 0.08 -0.02 0.00 -0.08 0.00 0.01 0.00 0.00 -0.27 0.00 0.00 -0.02 0.00 0.00 0.04 0.13 0.00 0.04 -0.13 0.00 -0.19 0.00 0.00 0.02 0.00 0.01 0.01 0.07 -0.01 0.01 -0.07 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.27 0.00 0.03 -0.01 0.26 -0.04 0.18 0.15 0.04 0.18 -0.15 -0.03 -0.01 -0.26 0.00 -0.23 0.00 0.00 -0.23 0.10 0.00 -0.23 -0.10 0.00 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