Gaussian 09 GINC-KIMIK2026 CBGUSER 000286554 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 279.63599999999985 0 1 AuxInfo=1/0/N:18,17,15,9,16,11,13,14,10,12,1,8,7,3,4,5,6,2/E:(16,17)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,16.1,17.1/rA:27ClSO1OO1O1NN2CC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2;s2;s2;;s7;;s7;s8s9;s3s7s9;s2;s1s10;s10;s13s14;s13s15;s11;s9;s9;s15;s16;s17;s18;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23509.inp" -scrdir="/scratch/" chk=000286554.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 000286554 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 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 2 2 3 4 7 7 7 8 9 9 9 9 10 10 11 13 13 14 15 15 16 17 18 18 18 14 4 5 6 13 12 27 8 10 12 11 11 12 19 20 14 15 18 16 17 16 17 21 22 23 24 25 26 1.7105 1.6893 1.4412 1.4359 1.7134 1.1993 0.9673 1.3982 1.4252 1.457 1.3171 1.5187 1.52 1.1085 1.108 1.4154 1.4126 1.4747 1.3975 1.401 1.3975 1.3911 1.0961 1.0998 1.0981 1.1015 1.1056 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 2 8 8 10 7 11 11 11 12 12 19 7 7 14 8 8 9 3 3 7 2 2 16 1 1 10 10 10 17 13 13 14 13 13 15 11 11 11 24 24 25 2 2 2 2 2 2 4 7 7 7 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 5 6 13 6 13 13 27 10 12 12 11 12 19 20 19 20 20 14 15 15 9 18 18 7 9 9 16 17 17 10 16 16 17 21 21 14 22 22 15 23 23 24 25 26 25 26 26 103.5468 106.1253 100.1582 120.8982 112.1177 111.2869 116.2478 120.6096 111.9002 127.4889 109.0097 102.7003 112.7477 112.7841 111.3497 111.4857 105.9317 123.166 117.9514 118.8742 112.2267 124.6429 123.1294 124.8779 130.9817 104.1402 119.9576 120.0243 120.0181 122.2488 117.4184 120.319 120.3055 120.1703 119.5224 120.0713 120.4154 119.5071 120.3718 120.1648 119.4633 111.6241 111.9284 111.5367 106.959 107.6011 106.9124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 13 4 4 5 5 6 6 10 12 8 8 12 12 8 8 10 10 7 7 12 12 19 19 20 20 11 11 19 19 20 20 7 7 15 15 7 7 14 14 8 8 8 9 9 9 2 2 17 17 2 2 16 16 1 1 10 10 10 10 21 21 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 13 13 13 13 13 13 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 27 27 27 16 17 16 17 16 17 11 11 14 15 14 15 3 9 3 9 9 18 8 18 8 18 8 18 3 7 3 7 3 7 1 16 1 16 17 21 17 21 24 25 26 24 25 26 14 22 14 22 15 23 15 23 13 22 13 22 13 23 13 23 36.9601 -91.3198 152.8487 -91.1209 88.9184 18.1292 -161.8315 157.001 -22.9597 -179.3459 1.0337 25.794 -155.2727 -154.65 24.2833 178.3105 -1.5321 -1.2777 178.8797 -0.0455 -179.6817 -0.8725 178.7701 119.0719 -61.2856 -120.9978 58.6448 -178.4641 1.3648 60.6274 -119.5437 -57.4449 122.384 2.6307 -178.7586 -176.2933 2.3174 179.3007 -1.1937 -1.719 177.7867 119.8044 -0.052 -119.7884 -59.7935 -179.6498 60.6137 179.5315 -1.3797 -0.5078 178.581 -178.9287 1.2081 1.1106 -178.7526 177.4572 -1.6399 -1.2192 179.6837 0.0227 179.8868 -179.4861 0.378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 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= 9045 NPrTT= 45553 LenC2= 7631 LenP2D= 24310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.45D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00250 0.00678 0.00836 0.01056 0.01101 0.01220 0.01770 0.01882 0.01971 0.02045 0.02073 0.02106 0.02124 0.02149 0.02196 0.02638 0.03303 0.06285 0.06982 0.07437 0.07513 0.08462 0.10149 0.10346 0.12854 0.15463 0.15753 0.15854 0.15969 0.16004 0.16083 0.16125 0.16991 0.18729 0.20192 0.21869 0.22235 0.23765 0.24089 0.24792 0.24931 0.25026 0.25198 0.25357 0.26766 0.27930 0.29652 0.30201 0.31598 0.32786 0.32846 0.33073 0.33520 0.33562 0.33770 0.33918 0.34151 0.34421 0.35237 0.36579 0.37484 0.41464 0.42680 0.43496 0.44263 0.46019 0.46547 0.48863 0.50539 0.53838 0.59986 0.73034 0.99344 1.03916 RFO step: Lambda=-1.21896900D-07. 1 2 0.00101396 0.00000065 0.00000050 0.00000006 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 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 3.41863 3.51155 3.05683 3.05664 3.53057 2.37034 1.89290 2.72797 2.67933 2.68970 2.50063 2.86148 2.89981 2.08929 2.08785 2.69114 2.68635 2.83092 2.64884 2.65094 2.65976 2.65731 2.06363 2.06734 2.06644 2.09084 2.08169 2.09097 1.89565 1.89429 1.66748 2.11008 1.92181 1.92218 1.87729 2.09465 1.97264 2.21492 1.86436 1.79545 1.97197 1.97518 1.92124 1.93508 1.86561 2.13935 2.06922 2.07431 1.97335 2.11372 2.19603 2.20772 2.25763 1.81782 2.05275 2.06773 2.16247 2.12960 2.04187 2.11056 2.11504 2.07233 2.09582 2.05253 2.11452 2.11536 2.05009 2.11231 2.12078 1.93887 1.92400 1.93692 1.89831 1.86772 1.89644 1.16610 -1.15851 -3.13783 -1.60030 1.56391 0.35706 -2.76191 2.72692 -0.39205 3.12748 0.03005 0.76336 -2.40523 -2.42907 0.68553 3.10113 -0.04537 0.00736 -3.13914 0.00018 -3.12817 -0.02659 3.10102 2.04425 -1.11132 -2.11560 1.01201 -3.10558 0.04112 1.07160 -2.06488 -0.98902 2.15768 0.08435 -3.11026 -3.03018 0.05840 3.13154 -0.01086 -0.03603 3.10476 2.10035 -0.00521 -2.10715 -1.02622 -3.13178 1.04947 -3.12161 -0.02185 -0.00397 3.09579 -3.14028 0.00279 0.02546 -3.11465 3.05240 -0.04734 -0.03874 -3.13848 -0.00459 3.13552 3.13782 -0.00526 0.00001 0.00006 -0.00001 -0.00014 -0.00006 0.00003 0.00001 -0.00008 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00006 0.00001 0.00002 -0.00001 -0.00005 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00005 0.00000 -0.00009 -0.00005 0.00003 0.00005 0.00005 0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00012 -0.00005 -0.00021 -0.00042 0.00003 0.00005 -0.00016 0.00002 -0.00003 0.00001 -0.00001 0.00013 0.00001 -0.00002 0.00008 -0.00021 0.00007 0.00010 0.00004 -0.00015 0.00001 0.00004 0.00005 0.00000 0.00000 -0.00002 0.00000 0.00038 -0.00002 -0.00029 -0.00027 0.00005 0.00016 0.00026 0.00013 0.00009 -0.00021 0.00000 -0.00002 -0.00006 0.00010 -0.00013 0.00002 0.00008 -0.00009 0.00000 0.00008 0.00000 0.00000 0.00001 -0.00012 0.00020 -0.00008 -0.00001 0.00016 -0.00015 -0.00017 0.00033 -0.00013 0.00003 -0.00003 0.00000 0.00016 -0.00022 0.00006 0.00001 -0.00002 0.00000 -0.00005 -0.00005 -0.00002 0.00007 -0.00002 0.00007 -0.00059 -0.00051 -0.00055 -0.00156 -0.00160 -0.00125 -0.00129 -0.00145 -0.00149 0.00044 0.00016 0.00092 0.00076 0.00126 0.00110 -0.00015 -0.00009 -0.00047 -0.00041 -0.00015 -0.00015 0.00010 0.00010 -0.00010 -0.00010 0.00004 0.00004 0.00005 0.00000 0.00020 0.00014 0.00017 0.00011 -0.00077 -0.00020 -0.00061 -0.00003 0.00032 0.00036 0.00016 0.00020 0.00008 0.00005 0.00001 0.00007 0.00005 0.00001 0.00007 0.00012 0.00011 0.00017 0.00006 -0.00007 0.00002 -0.00012 0.00043 0.00039 -0.00010 -0.00015 -0.00016 -0.00003 -0.00020 -0.00007 0.00008 0.00009 0.00001 -0.00008 -0.00001 0.00000 -0.00002 -0.00011 0.00003 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00010 -0.00007 -0.00018 -0.00008 0.00002 0.00018 0.00012 0.00003 0.00000 -0.00002 0.00002 -0.00004 0.00006 -0.00002 0.00001 0.00000 -0.00001 0.00006 -0.00001 -0.00005 0.00000 -0.00004 0.00004 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00009 0.00007 0.00000 0.00003 -0.00003 -0.00004 0.00001 0.00004 0.00002 0.00004 -0.00006 0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00030 -0.00021 -0.00032 -0.00066 -0.00068 -0.00063 -0.00065 -0.00055 -0.00057 -0.00027 -0.00044 -0.00012 -0.00002 0.00008 0.00018 0.00007 0.00026 -0.00012 0.00007 0.00043 0.00026 -0.00027 -0.00009 -0.00025 -0.00007 -0.00024 -0.00006 0.00020 -0.00001 0.00015 -0.00006 0.00015 -0.00005 0.00020 -0.00010 0.00010 -0.00020 -0.00006 -0.00006 0.00004 0.00004 0.00011 0.00011 0.00014 -0.00008 -0.00008 -0.00005 -0.00007 0.00001 -0.00005 0.00003 -0.00008 0.00007 -0.00010 0.00005 -0.00009 -0.00017 0.00020 0.00012 0.00011 -0.00005 0.00011 -0.00005 -0.00006 0.00021 -0.00004 -0.00029 -0.00043 0.00004 0.00003 -0.00026 0.00005 -0.00001 0.00002 -0.00001 0.00011 0.00002 -0.00002 0.00008 -0.00020 0.00005 0.00009 0.00002 -0.00016 0.00002 0.00005 0.00005 0.00000 -0.00001 -0.00002 -0.00001 0.00048 -0.00010 -0.00046 -0.00036 0.00007 0.00034 0.00039 0.00016 0.00009 -0.00023 0.00002 -0.00005 0.00000 0.00007 -0.00012 0.00002 0.00007 -0.00003 0.00000 0.00003 0.00000 -0.00005 0.00005 -0.00010 0.00016 -0.00005 -0.00002 0.00016 -0.00014 -0.00017 0.00023 -0.00005 0.00003 0.00000 -0.00003 0.00012 -0.00021 0.00010 0.00003 0.00002 -0.00006 -0.00003 -0.00008 -0.00003 0.00008 0.00000 0.00007 -0.00089 -0.00072 -0.00088 -0.00222 -0.00228 -0.00188 -0.00194 -0.00200 -0.00206 0.00017 -0.00029 0.00080 0.00074 0.00134 0.00127 -0.00008 0.00017 -0.00059 -0.00034 0.00028 0.00011 -0.00017 0.00001 -0.00036 -0.00017 -0.00021 -0.00003 0.00025 -0.00001 0.00034 0.00008 0.00032 0.00006 -0.00057 -0.00030 -0.00050 -0.00023 0.00027 0.00031 0.00021 0.00025 0.00019 0.00016 0.00015 -0.00001 -0.00004 -0.00005 0.00000 0.00013 0.00006 0.00020 -0.00002 0.00000 -0.00008 -0.00006 0.00035 0.00022 0.00010 -0.00003 -0.00006 -0.00007 -0.00010 -0.00011 3.41856 3.51176 3.05679 3.05635 3.53015 2.37038 1.89293 2.72770 2.67937 2.68969 2.50065 2.86147 2.89991 2.08931 2.08783 2.69122 2.68615 2.83098 2.64893 2.65096 2.65960 2.65733 2.06368 2.06739 2.06644 2.09083 2.08167 2.09097 1.89613 1.89419 1.66702 2.10973 1.92189 1.92253 1.87768 2.09481 1.97273 2.21469 1.86437 1.79540 1.97197 1.97525 1.92112 1.93511 1.86568 2.13932 2.06922 2.07434 1.97335 2.11368 2.19608 2.20762 2.25779 1.81777 2.05273 2.06789 2.16232 2.12944 2.04210 2.11051 2.11506 2.07233 2.09579 2.05265 2.11431 2.11546 2.05013 2.11233 2.12073 1.93884 1.92392 1.93689 1.89838 1.86772 1.89650 1.16521 -1.15923 -3.13871 -1.60252 1.56163 0.35518 -2.76385 2.72492 -0.39411 3.12765 0.02976 0.76416 -2.40449 -2.42773 0.68680 3.10105 -0.04520 0.00678 -3.13948 0.00046 -3.12806 -0.02677 3.10102 2.04390 -1.11149 -2.11581 1.01198 -3.10533 0.04111 1.07195 -2.06480 -0.98870 2.15774 0.08378 -3.11056 -3.03068 0.05817 3.13181 -0.01055 -0.03582 3.10501 2.10054 -0.00505 -2.10700 -1.02623 -3.13181 1.04942 -3.12161 -0.02171 -0.00391 3.09598 -3.14030 0.00279 0.02538 -3.11472 3.05275 -0.04712 -0.03864 -3.13851 -0.00464 3.13545 3.13772 -0.00537 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000023 0.005018 0.001014 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.536917e-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 2 2 2 2 3 4 7 7 7 8 9 9 9 9 10 10 11 13 13 14 15 15 16 17 18 18 18 14 4 5 6 13 12 27 8 10 12 11 11 12 19 20 14 15 18 16 17 16 17 21 22 23 24 25 26 1.8091 1.8582 1.6176 1.6175 1.8683 1.2543 1.0017 1.4436 1.4178 1.4233 1.3233 1.5142 1.5345 1.1056 1.1048 1.4241 1.4216 1.4981 1.4017 1.4028 1.4075 1.4062 1.092 1.094 1.0935 1.1064 1.1016 1.1065 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 4 4 4 5 5 6 2 8 8 10 7 11 11 11 12 12 19 7 7 14 8 8 9 3 3 7 2 2 16 1 1 10 10 10 17 13 13 14 13 13 15 11 11 11 24 24 25 2 2 2 2 2 2 4 7 7 7 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 5 6 13 6 13 13 27 10 12 12 11 12 19 20 19 20 20 14 15 15 9 18 18 7 9 9 16 17 17 10 16 16 17 21 21 14 22 22 15 23 23 24 25 26 25 26 26 108.6129 108.5347 95.5398 120.8989 110.1119 110.1329 107.5606 120.0146 113.0241 126.9056 106.8197 102.8719 112.9858 113.1692 110.0791 110.8722 106.8917 122.5755 118.5577 118.8492 113.0644 121.1075 125.8232 126.4933 129.3527 104.1533 117.6138 118.4723 123.9002 122.0173 116.9906 120.9263 121.1826 118.7356 120.0818 117.6013 121.1529 121.2014 117.4617 121.0263 121.512 111.0891 110.2372 110.9776 108.765 107.0126 108.6579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 13 4 4 5 5 6 6 10 12 8 8 12 12 8 8 10 10 7 7 12 12 19 19 20 20 11 11 19 19 20 20 7 7 15 15 7 7 14 14 8 8 8 9 9 9 2 2 17 17 2 2 16 16 1 1 10 10 10 10 21 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 4 4 4 13 13 13 13 13 13 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 27 27 27 16 17 16 17 16 17 11 11 14 15 14 15 3 9 3 9 9 18 8 18 8 18 8 18 3 7 3 7 3 7 1 16 1 16 17 21 17 21 24 25 26 24 25 26 14 22 14 22 15 23 15 23 13 22 13 22 13 23 13 66.8125 -66.3779 -179.7843 -91.6906 89.6056 20.458 -158.2458 156.2411 -22.4627 179.1915 1.7218 43.7372 -137.8095 -139.1754 39.2779 177.6818 -2.5997 0.422 -179.8595 0.0105 -179.2309 -1.5237 177.6752 117.1271 -63.674 -121.215 57.9839 -177.9365 2.3561 61.3983 -118.3091 -56.6667 123.6259 4.8327 -178.205 -173.6163 3.346 179.4239 -0.622 -2.0641 177.8899 120.3413 -0.2985 -120.7309 -58.7979 -179.4377 60.13 -178.8548 -1.2517 -0.2276 177.3755 -179.9249 0.1598 1.4589 -178.4564 174.8897 -2.7122 -2.2199 -179.8218 -0.2627 179.6521 179.7838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 279.63599999999985 AuxInfo=1/0/N:18,17,15,9,16,11,13,14,10,12,1,8,7,3,4,5,6,2/E:(16,17)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,16.1,17.1/rA:27ClSO1OO1O1NN2CC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2;s2;s2;;s7;;s7;s8s9;s3s7s9;s2;s1s10;s10;s13s14;s13s15;s11;s9;s9;s15;s16;s17;s18;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.344972 0.000000 5.305821 6.815403 0.000000 5.876284 1.689297 7.467410 0.000000 5.352627 1.441168 7.768303 2.463986 0.000000 6.487487 1.435872 6.992279 2.502565 2.502791 0.000000 3.118722 5.949582 2.357914 6.443047 6.647326 6.600489 0.000000 2.816945 6.796761 3.507344 7.146379 7.318275 7.635369 1.398194 0.000000 4.967711 8.239081 2.477909 8.715466 8.971324 8.759484 2.348477 2.356765 0.000000 2.740965 4.525658 3.013889 5.087110 5.246351 5.224315 1.425209 2.452651 3.748518 0.000000 3.995895 8.024471 3.559289 8.385256 8.591598 8.775472 2.211173 1.317068 1.518690 3.553471 0.000000 4.488723 6.906436 1.199348 7.467937 7.733133 7.320031 1.456997 2.365899 1.520016 2.584887 2.373160 0.000000 3.970153 1.713442 5.240654 2.609713 2.621512 2.604604 4.236563 5.116650 6.533070 2.812361 6.323635 5.228994 0.000000 1.710490 3.997376 4.364670 4.598729 4.372402 5.001099 2.498352 2.959924 4.790910 1.415411 4.233321 3.839421 2.421348 0.000000 4.031908 3.996714 2.899577 4.576427 5.029743 4.360788 2.431907 3.683631 4.441405 1.412648 4.615609 3.018096 2.422595 2.435161 0.000000 2.660840 2.698193 5.310436 3.413144 2.983534 3.852029 3.764225 4.335724 6.098833 2.439934 5.615472 5.002481 1.397475 1.397454 2.803618 0.000000 4.507062 2.702042 4.186869 3.393718 3.882755 2.981826 3.714095 4.851675 5.822463 2.431903 5.902240 4.398589 1.401011 2.798619 1.391138 2.423782 0.000000 4.746320 9.259182 4.959443 9.530341 9.721901 10.105583 3.639192 2.473414 2.632367 4.900804 1.474734 3.802005 7.587708 5.365412 6.034472 6.743656 7.280230 0.000000 5.463723 8.881375 2.883300 9.509468 9.549258 9.354178 3.113939 3.118207 1.108474 4.452415 2.199320 2.183110 7.187947 5.418024 5.142108 6.724554 6.496573 2.989609 0.000000 5.879487 8.889023 2.869724 9.228937 9.722562 9.350238 3.134674 3.129839 1.108042 4.481801 2.199435 2.184485 7.204846 5.614447 4.991001 6.879433 6.377450 2.973074 1.769393 0.000000 4.917245 4.855955 2.226197 5.370112 5.992106 4.981295 2.649994 3.988463 4.155183 2.180221 4.659177 2.685265 3.412331 3.433381 1.096096 3.899561 2.153937 6.109470 4.842366 4.532421 0.000000 2.784159 2.860711 6.341803 3.516713 2.602010 4.183963 4.656532 5.013163 6.950196 3.433628 6.310149 5.960591 2.172257 2.162500 3.903347 1.099801 3.423649 7.301100 7.537323 7.771371 4.999227 0.000000 5.604651 2.860574 4.601424 3.475735 4.214954 2.614565 4.586049 5.798928 6.515949 3.424188 6.764419 5.040864 2.171378 3.896663 2.154986 3.419860 1.098133 8.173115 7.174676 6.967231 2.471397 4.332356 0.000000 5.654157 9.900005 5.311746 10.042907 10.456740 10.706949 4.249865 3.199829 2.950117 5.540437 2.141317 4.227921 8.231668 6.131326 6.543537 7.483315 7.819529 1.101453 3.392373 2.868532 6.492514 8.091054 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6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74383 1.22402 0.97476 1.00895 1.09685 0.91402 1.79981 1.78811 1.80083 0.22679 0.22805 0.22742 0.89460 0.74297 0.89984 0.82779 0.62123 0.91178 0.74092 1.22756 0.97484 1.00630 1.17391 0.31683 1.80132 1.80119 1.79692 0.20766 0.20698 0.20903 0.77107 0.76638 0.70881 0.47711 0.21984 0.44214 1.13243 0.85922 0.97469 0.83059 1.28782 1.11074 1.01858 0.37927 0.22334 0.34261 1.13234 0.85949 0.93780 0.93306 1.15238 1.26537 1.04320 0.42670 0.50082 0.37655 1.13252 0.85904 0.95849 1.00851 1.20670 1.04293 1.16792 0.43915 0.32733 0.40656 1.13253 0.85901 0.96200 1.00842 1.20137 1.01345 1.19895 0.42215 0.29008 0.42907 1.15926 0.83089 0.82903 0.75084 0.95721 0.94031 1.15665 0.14596 0.12931 0.43346 1.16000 0.82997 0.91052 0.79734 0.94105 1.02649 0.87952 0.01016 0.17562 0.27578 1.17415 0.81418 0.72272 0.69842 0.89507 0.89258 0.93977 0.16137 0.09658 0.26150 1.17434 0.81401 0.76662 0.25657 0.81591 0.94380 0.82547 -0.07738 -0.32067 0.14270 1.17440 0.81417 0.77457 0.32625 0.88923 0.88607 0.78145 -0.05531 0.01350 0.16910 1.17453 0.81402 0.79651 0.22158 0.90045 0.85130 0.74789 0.06296 0.08938 0.14328 1.17416 0.81392 0.74807 0.54543 0.85229 0.95548 0.88924 -0.10060 0.02038 0.23471 1.17429 0.81390 0.74179 0.67955 0.92267 0.84428 0.85199 0.12913 -0.03380 0.23648 1.17432 0.81403 0.75259 0.55469 0.92672 0.93843 0.77227 0.02011 0.13385 0.22550 1.17434 0.81397 0.75040 0.54968 0.90880 0.94339 0.77309 -0.04374 0.16281 0.19074 1.17436 0.81400 0.75258 0.55878 0.93591 0.93131 0.75612 0.00552 0.10033 0.19968 1.17414 0.81436 0.72522 0.70685 0.90384 0.92337 0.93088 0.18507 0.19882 0.20262 0.49756 0.22117 0.49821 0.22408 0.50409 0.19873 0.50194 0.20272 0.50619 0.21550 0.50685 0.25542 0.50358 0.23615 0.50659 0.25478 0.47691 0.12031 7.7835 -1.0181 -1.6829 8.0282 -104.2515 -125.4256 -119.2412 3.6750 7.4871 -0.3673 12.0546 -9.1195 -2.9351 3.6750 7.4871 -0.3673 283.0535 37.4306 -0.7084 20.6106 -19.8739 -65.6277 26.7977 19.6126 -15.4665 -18.3041 -6420.0018 -1424.2431 -329.3394 171.5371 299.6813 -74.4759 22.7427 -29.5187 57.0102 -1467.5795 -1159.7051 -282.5408 99.4195 3.1607 18.8062 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 0 279.63599999999985 AuxInfo=1/0/N:18,17,15,9,16,11,13,14,10,12,1,8,7,3,4,5,6,2/E:(16,17)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,16.1,17.1/rA:27ClSO1OO1O1NN2CC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2;s2;s2;;s7;;s7;s8s9;s3s7s9;s2;s1s10;s10;s13s14;s13s15;s11;s9;s9;s15;s16;s17;s18;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.536193 0.000000 5.172752 6.946127 0.000000 6.061121 1.858233 7.705727 0.000000 5.500633 1.617607 7.856505 2.826389 0.000000 6.801574 1.617506 7.159160 2.824934 2.814293 0.000000 3.166866 6.074762 2.392229 6.518441 6.807722 6.800233 0.000000 3.043521 6.925109 3.596327 7.122554 7.522660 7.852202 1.443578 0.000000 4.914084 8.356029 2.523696 8.796294 9.099970 8.940777 2.334243 2.369377 0.000000 2.834162 4.657561 3.023332 5.179395 5.424937 5.436029 1.417839 2.478275 3.727652 0.000000 4.124924 8.149011 3.618768 8.383222 8.777378 8.975774 2.222719 1.323275 1.514230 3.556883 0.000000 4.376608 7.007940 1.254329 7.588143 7.827030 7.483893 1.423326 2.391030 1.534511 2.541612 2.383879 0.000000 4.051315 1.868298 5.227029 2.759324 2.861043 2.861328 4.206483 5.097590 6.493798 2.789294 6.296113 5.174635 0.000000 1.809059 4.117103 4.282816 4.694631 4.513605 5.230617 2.492498 3.046937 4.751141 1.424091 4.280448 3.746975 2.402902 0.000000 4.137473 4.124033 3.041562 4.673172 5.236601 4.541445 2.440924 3.658399 4.457529 1.421554 4.588638 3.060921 2.400967 2.449988 0.000000 2.750434 2.807669 5.267090 3.517810 3.124983 4.093396 3.773846 4.399042 6.081171 2.463595 5.657721 4.945742 1.401708 1.407485 2.834510 0.000000 4.642075 2.820880 4.298748 3.505600 4.108014 3.152362 3.740141 4.852019 5.850673 2.463371 5.899752 4.439012 1.402818 2.837455 1.406190 2.475103 0.000000 4.934769 9.368034 5.054491 9.449488 9.913402 10.299544 3.663883 2.458370 2.681867 4.909299 1.498060 3.848770 7.552021 5.436372 5.989421 6.796157 7.255750 0.000000 5.233561 8.978370 2.897553 9.575737 9.607927 9.549858 3.075618 3.117936 1.105605 4.409519 2.196079 2.177614 7.131798 5.298641 5.196917 6.641162 6.554235 3.063139 0.000000 5.914034 8.993450 2.885055 9.326318 9.867827 9.473393 3.119201 3.143818 1.104843 4.452826 2.197734 2.187119 7.152412 5.606400 4.950379 6.883206 6.354936 3.030453 1.775640 0.000000 4.998855 4.990732 2.515196 5.468398 6.212227 5.150902 2.640115 3.906827 4.173374 2.169334 4.580139 2.781857 3.399585 3.434574 1.092029 3.926419 2.170090 6.000693 4.952215 4.454145 0.000000 2.876486 2.923615 6.257782 3.607457 2.667442 4.400465 4.672570 5.113169 6.930073 3.460823 6.383931 5.885982 2.179033 2.184761 3.928065 1.093990 3.460210 7.401559 7.424077 7.789366 5.019950 0.000000 5.733789 2.942889 4.789320 3.574775 4.429120 2.715687 4.625889 5.787750 6.574444 3.461253 6.758006 5.130603 2.178306 3.930618 2.186450 3.458927 1.093513 8.131126 7.291626 6.956862 2.525144 4.352310 0.000000 5.918577 10.004700 5.400995 9.976309 10.672806 10.858713 4.275072 3.191639 3.000302 5.546296 2.158972 4.275374 8.190153 6.231586 6.460142 7.560421 7.758647 1.106427 3.472179 2.934777 6.316846 8.232358 8.548017 0.000000 4.629446 9.192743 5.745069 9.136923 9.648824 10.257018 3.969975 2.564704 3.572235 5.009496 2.144605 4.496771 7.449469 5.299626 6.170473 6.587423 7.320971 1.101584 4.019097 3.996976 6.335999 7.078267 8.245760 1.794944 0.000000 5.278588 10.050725 5.442552 10.266836 10.492041 10.986775 4.282317 3.192604 3.007031 5.559648 2.157630 4.301782 8.228788 6.005653 6.701870 7.394379 7.978090 1.106495 2.979287 3.427132 6.724785 7.940474 8.878825 1.779017 1.793798 0.000000 6.948744 2.362114 8.654300 1.001678 3.045359 3.040372 7.517598 8.115629 9.795624 6.170889 9.380552 8.574846 3.660764 5.647295 5.628347 4.411299 4.401653 10.430022 10.571217 10.317627 6.390400 4.360501 4.332254 10.952293 10.090207 11.249439 0.000000 0.7456576 0.1668002 0.1481628 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= 205 205 205 206 206 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 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= 9045 NPrTT= 45553 LenC2= 7574 LenP2D= 23992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.60D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 203 203 203 203 203 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1652.90673523582 -1652.76393438074 0.142800855077 -1653.32356906957 -0.559634688827 -1653.35714566189 -0.033576592322 -1653.53607065883 -0.178924996933 -1653.55607990136 -0.020009242538 -1653.55988807855 -0.003808177182 -1653.56023051777 -0.000342439222 -1653.56027883760 -0.000048319828 -1653.56027983575 -0.000000998153 -1653.56032925354 -0.000049417791 -1653.56032920380 0.000000049737 -1653.56032931935 -0.000000115545 -1653.56032961671 -0.000000297363 -1653.56032964186 -0.000000025149 -1653.56032964339 -0.000000001531 -1653.56032964351 -0.000000000124 -1653.56032964352 -0.000000000010 -1653.56032964347 0.000000000053 -1653.56032964 19 1.649795289742e+03 -7.053738510532e+03 2.172675836066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 939524096 MDV= 674739022 LenX= 674739022 LenY= 674692785 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.06226676e+00 -4.00557980e-01 -6.62109953e-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 17 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.017726730 -0.043652249 0.015457678 0.071555545 -0.018319007 -0.077099945 -0.024997721 0.075560226 0.015088795 0.022589701 0.003214732 -0.059935868 -0.062392313 -0.155071565 0.102312549 -0.075063716 0.177870000 0.035389323 -0.005910268 0.011468221 0.003780227 0.011130650 -0.018401161 -0.008142081 0.006900804 -0.002932269 -0.000387502 0.015619887 0.008300692 -0.002295433 -0.002876511 0.015214273 0.003438907 0.013924710 -0.068070259 -0.012507035 0.060582760 0.004692584 0.000354302 -0.013939356 0.026203629 -0.008020625 0.002344710 0.007559038 -0.001451528 -0.008246845 -0.010078798 0.000019070 -0.010290576 0.013479574 -0.003191723 0.003589571 -0.017555082 -0.004173074 -0.002570510 0.000081679 -0.000624487 -0.002228831 -0.000521327 0.000555357 -0.001030030 -0.004488713 0.000563605 0.001137391 0.002858391 -0.000428414 0.000154069 -0.002458338 0.000471771 0.002639902 0.002615906 -0.001544052 -0.002042893 0.002132210 0.000500627 0.002583584 0.001836873 0.002285474 -0.020890443 -0.011539260 -0.000415916 0.177870000 0.037507902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1653.64857416686 -1653.64860745301 -0.000033286149 -1653.64859960373 0.000007849279 -1653.64860800358 -0.000008399842 -1653.64860819788 -0.000000194307 -1653.64860822664 -0.000000028760 -1653.64860822760 -0.000000000957 -1653.64860822774 -0.000000000139 -1653.64860822774 -0.000000000003 -1653.64860822780 -0.000000000055 -1653.64860823 10 1.647772750877e+03 -6.960357262931e+03 2.127573955816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 939524096 MDV= 674739022 LenX= 674739022 LenY= 674692785 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.725619 -88.328926 -18.809601 -18.792309 -18.792249 -18.776717 -14.097628 -14.066117 -10.039186 -10.003225 -10.000512 -9.984196 -9.981363 -9.960307 -9.955013 -9.951356 -9.950580 -9.926902 -9.204538 -7.919415 -7.030828 -7.016502 -7.015697 -5.938989 -5.938079 -5.936580 -1.011482 -1.002929 -0.959218 -0.925204 -0.908498 -0.857897 -0.815624 -0.797880 -0.737876 -0.732761 -0.709663 -0.690335 -0.654504 -0.609227 -0.586853 -0.564830 -0.535987 -0.501552 -0.487968 -0.481272 -0.478247 -0.460851 -0.440506 -0.427439 -0.422510 -0.419263 -0.415350 -0.401872 -0.397214 -0.394345 -0.387756 -0.373221 -0.370626 -0.366252 -0.358925 -0.334281 -0.321593 -0.297457 -0.293325 -0.288569 -0.280722 -0.272895 -0.270135 -0.265914 -0.254681 -0.253675 -0.234280 -0.225494 -0.129524 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5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74385 1.22399 0.97497 1.00962 1.09610 0.92296 1.79906 1.78952 1.79859 0.22725 0.22835 0.22779 0.88011 0.75509 0.86872 0.85835 0.70365 0.88102 0.74107 1.22732 0.97815 1.00474 1.16441 0.53841 1.79833 1.79647 1.79506 0.20893 0.20792 0.20997 0.71687 0.70568 0.66455 0.50389 0.28500 0.45546 1.13254 0.85914 0.97813 0.85517 1.28423 1.06272 1.02595 0.40051 0.25214 0.35095 1.13266 0.85919 0.96549 0.95924 1.06921 1.28754 0.97944 0.37388 0.55066 0.38819 1.13289 0.85884 0.98513 1.01171 1.21138 1.00901 1.03438 0.48282 0.38197 0.38963 1.13289 0.85884 0.98522 1.01187 1.18948 0.86195 1.20285 0.47067 0.30313 0.47956 1.15926 0.83090 0.82891 0.74696 0.95600 0.95679 1.13980 0.13906 0.16303 0.41236 1.16015 0.82984 0.92072 0.81921 0.93038 0.98342 0.88510 0.03100 0.19646 0.26599 1.17417 0.81418 0.72443 0.69398 0.89582 0.88938 0.93722 0.16537 0.10320 0.24348 1.17434 0.81406 0.76517 0.27567 0.82098 0.92505 0.83691 -0.09174 -0.26962 0.10185 1.17445 0.81415 0.77725 0.33975 0.88331 0.87766 0.77818 -0.06578 0.02732 0.15204 1.17457 0.81409 0.79386 0.23701 0.88935 0.83539 0.74973 0.08567 0.08493 0.15143 1.17442 0.81390 0.75064 0.59706 0.77040 0.93938 0.87271 -0.06558 0.00080 0.21435 1.17445 0.81389 0.74098 0.72385 0.89992 0.82017 0.82487 0.10197 -0.00048 0.19777 1.17437 0.81402 0.75677 0.54943 0.91969 0.92159 0.77577 0.03293 0.14831 0.21810 1.17435 0.81400 0.75337 0.54555 0.90367 0.92868 0.79220 -0.03365 0.15347 0.18822 1.17437 0.81405 0.75452 0.55594 0.92615 0.91707 0.77675 0.01693 0.10561 0.19703 1.17417 0.81436 0.72553 0.71345 0.90100 0.91704 0.92596 0.18686 0.19339 0.20036 0.49849 0.21766 0.49971 0.22195 0.50801 0.20526 0.50140 0.19227 0.50553 0.20688 0.50493 0.25913 0.50487 0.23374 0.50461 0.25746 0.47332 0.14189 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 Cl S O O O O N N C C C C C C C C C C H H H H H H H H H 0.011025 0.997767 -0.201483 -0.565509 -0.497758 -0.496478 -0.333067 -0.022281 -0.641233 0.647336 0.241664 0.183978 -0.068079 -0.297371 -0.310987 -0.219868 -0.238410 -0.752121 0.283845 0.278337 0.286737 0.306325 0.287590 0.235935 0.261391 0.237927 0.384788 0.00000 2.73385960e+00 -3.05685406e-01 -9.69359586e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9488 -0.7770 -2.4639 7.4135 -101.6375 -127.7871 -120.3093 0.8095 7.8004 -3.8836 14.9405 -11.2092 -3.7314 0.8095 7.8004 -3.8836 272.7614 37.2288 -26.5110 23.9930 -15.6660 -84.9791 23.1321 20.3532 -25.7577 -16.7313 -6496.0954 -1397.7948 -495.6625 133.2508 327.4398 -78.3981 23.7252 -44.5979 73.1068 -1520.7301 -1199.6791 -310.4903 88.3301 -35.2370 -7.1058 0 -1653.6486082 5.369E-9 3.744E-5 11.1079045,-8.3337288,-2.7741757,0.6018757,5.799376,-2.8873761 C01 [X(C10H9Cl1N2O4S1)] 2.7338596 -0.3056854 -0.9693596 @ 0.000019735 -0.000005133 -0.000007280 0.000041240 0.000125774 0.000082209 -0.000033208 0.000023790 -0.000005430 0.000008861 0.000013801 -0.000038103 -0.000018523 0.000029613 0.000014418 0.000025803 -0.000146808 0.000010950 0.000065969 -0.000061045 -0.000057566 -0.000049465 0.000055834 0.000039100 0.000024044 -0.000012586 -0.000021195 -0.000024215 0.000071104 -0.000005172 0.000005611 0.000027468 -0.000006377 -0.000001812 -0.000031338 0.000029334 -0.000087071 -0.000007155 -0.000042877 -0.000087647 -0.000009021 0.000010070 0.000025973 -0.000064190 0.000016806 0.000088361 0.000010947 0.000012622 0.000008191 -0.000018111 0.000006364 0.000015067 -0.000019394 -0.000015414 -0.000006047 0.000005345 0.000006236 -0.000001968 0.000001205 -0.000001048 0.000006159 0.000013558 -0.000007752 -0.000012013 -0.000007161 0.000002858 0.000000080 0.000001296 0.000001000 -0.000003327 0.000004784 0.000002892 -0.000004872 0.000009961 0.000001071 -0.000003233 0.000007671 -0.000004810 -0.000001692 -0.000020212 -0.000022906 279.63599999999985 AuxInfo=1/0/N:18,17,15,9,16,11,13,14,10,12,1,8,7,3,4,5,6,2/E:(16,17)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,16.1,17.1/rA:27ClSO1OO1O1NN2CC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2;s2;s2;;s7;;s7;s8s9;s3s7s9;s2;s1s10;s10;s13s14;s13s15;s11;s9;s9;s15;s16;s17;s18;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000286554 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H9ClN2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.63599999999985 0 1 AuxInfo=1/0/N:18,17,15,9,16,11,13,14,10,12,1,8,7,3,4,5,6,2/E:(16,17)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,16.1,17.1/rA:27ClSO1OO1O1NN2CC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2;s2;s2;;s7;;s7;s8s9;s3s7s9;s2;s1s10;s10;s13s14;s13s15;s11;s9;s9;s15;s16;s17;s18;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24327.inp" -scrdir="/scratch/" chk=000286554-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 000286554 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 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000178 0.000048 0.049877 0.012649 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.793929e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1531.3619781080 214 492 214 74 74 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 0 279.63599999999985 AuxInfo=1/0/N:18,17,15,9,16,11,13,14,10,12,1,8,7,3,4,5,6,2/E:(16,17)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,16.1,17.1/rA:27ClSO1OO1O1NN2CC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2;s2;s2;;s7;;s7;s8s9;s3s7s9;s2;s1s10;s10;s13s14;s13s15;s11;s9;s9;s15;s16;s17;s18;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.536192 0.000000 5.172752 6.946127 0.000000 6.061121 1.858233 7.705728 0.000000 5.500633 1.617607 7.856505 2.826389 0.000000 6.801574 1.617506 7.159161 2.824934 2.814293 0.000000 3.166866 6.074762 2.392229 6.518442 6.807722 6.800234 0.000000 3.043521 6.925108 3.596327 7.122554 7.522659 7.852202 1.443577 0.000000 4.914084 8.356029 2.523696 8.796294 9.099971 8.940777 2.334243 2.369377 0.000000 2.834162 4.657561 3.023332 5.179396 5.424937 5.436030 1.417839 2.478274 3.727653 0.000000 4.124925 8.149011 3.618768 8.383221 8.777378 8.975774 2.222718 1.323275 1.514230 3.556882 0.000000 4.376608 7.007939 1.254329 7.588143 7.827030 7.483893 1.423326 2.391029 1.534511 2.541612 2.383879 0.000000 4.051314 1.868298 5.227029 2.759325 2.861043 2.861328 4.206483 5.097589 6.493799 2.789294 6.296112 5.174634 0.000000 1.809059 4.117103 4.282815 4.694632 4.513605 5.230617 2.492497 3.046936 4.751141 1.424090 4.280448 3.746974 2.402902 0.000000 4.137473 4.124033 3.041562 4.673172 5.236601 4.541444 2.440924 3.658399 4.457530 1.421555 4.588638 3.060920 2.400967 2.449987 0.000000 2.750434 2.807668 5.267090 3.517809 3.124983 4.093395 3.773847 4.399042 6.081171 2.463595 5.657721 4.945742 1.401708 1.407486 2.834510 0.000000 4.642075 2.820880 4.298748 3.505601 4.108014 3.152361 3.740142 4.852019 5.850674 2.463372 5.899752 4.439012 1.402818 2.837455 1.406190 2.475103 0.000000 4.934769 9.368034 5.054490 9.449489 9.913402 10.299544 3.663882 2.458370 2.681867 4.909298 1.498061 3.848769 7.552020 5.436372 5.989421 6.796158 7.255750 0.000000 5.233562 8.978370 2.897552 9.575738 9.607927 9.549858 3.075618 3.117936 1.105605 4.409519 2.196080 2.177614 7.131798 5.298641 5.196917 6.641163 6.554235 3.063139 0.000000 5.914034 8.993449 2.885055 9.326318 9.867827 9.473393 3.119200 3.143819 1.104843 4.452826 2.197734 2.187119 7.152411 5.606399 4.950379 6.883206 6.354936 3.030452 1.775640 0.000000 4.998855 4.990732 2.515197 5.468398 6.212226 5.150903 2.640115 3.906827 4.173375 2.169334 4.580138 2.781857 3.399585 3.434574 1.092028 3.926419 2.170090 6.000693 4.952215 4.454144 0.000000 2.876486 2.923614 6.257782 3.607457 2.667442 4.400464 4.672570 5.113168 6.930074 3.460823 6.383930 5.885981 2.179033 2.184761 3.928064 1.093989 3.460210 7.401559 7.424077 7.789365 5.019950 0.000000 5.733789 2.942889 4.789321 3.574776 4.429121 2.715687 4.625889 5.787750 6.574445 3.461254 6.758006 5.130603 2.178306 3.930618 2.186451 3.458927 1.093513 8.131126 7.291626 6.956862 2.525144 4.352310 0.000000 5.918578 10.004700 5.400995 9.976309 10.672807 10.858713 4.275073 3.191640 3.000302 5.546296 2.158973 4.275374 8.190153 6.231587 6.460143 7.560421 7.758648 1.106427 3.472180 2.934777 6.316846 8.232358 8.548018 0.000000 4.629446 9.192742 5.745068 9.136923 9.648823 10.257018 3.969974 2.564704 3.572235 5.009495 2.144605 4.496770 7.449469 5.299626 6.170473 6.587423 7.320972 1.101584 4.019097 3.996976 6.335999 7.078267 8.245761 1.794945 0.000000 5.278589 10.050724 5.442552 10.266837 10.492041 10.986775 4.282317 3.192605 3.007031 5.559648 2.157631 4.301782 8.228788 6.005653 6.701871 7.394380 7.978090 1.106495 2.979288 3.427132 6.724785 7.940474 8.878826 1.779018 1.793799 0.000000 6.948744 2.362113 8.654300 1.001678 3.045359 3.040371 7.517598 8.115628 9.795624 6.170889 9.380551 8.574845 3.660764 5.647295 5.628347 4.411299 4.401653 10.430022 10.571217 10.317626 6.390399 4.360501 4.332254 10.952294 10.090207 11.249439 0.000000 C10H9ClN2O4S 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 0 279.63599999999985 AuxInfo=1/0/N:18,17,15,9,16,11,13,14,10,12,1,8,7,3,4,5,6,2/E:(16,17)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,16.1,17.1/rA:27ClSO1OO1O1NN2CC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2;s2;s2;;s7;;s7;s8s9;s3s7s9;s2;s1s10;s10;s13s14;s13s15;s11;s9;s9;s15;s16;s17;s18;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7456577 0.1668002 0.1481628 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= 9045 NPrTT= 45553 LenC2= 7574 LenP2D= 23992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.60D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 202 203 203 203 204 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1652.94274766288 -1652.12591963486 0.816828028020 -1652.79025197688 -0.664332342023 -1652.14655085274 0.643701124141 -1653.57786534156 -1.431314488814 -1653.34249769659 0.235367644969 -1653.58226721994 -0.239769523354 -1653.64290359887 -0.060636378924 -1653.64648096791 -0.003577369042 -1653.64814927936 -0.001668311457 -1653.64835884744 -0.000209568080 -1653.64839917059 -0.000040323142 -1653.64840899327 -0.000009822686 -1653.64862165654 -0.000212663264 -1653.64862051939 0.000001137143 -1653.64862179863 -0.000001279236 -1653.64862185078 -0.000000052148 -1653.64862202876 -0.000000177983 -1653.64862203664 -0.000000007880 -1653.64862203825 -0.000000001613 -1653.64862203841 -0.000000000161 -1653.64862203847 -0.000000000053 -1653.64862203847 -0.000000000003 -1653.64862204 23 1.647772588128e+03 -6.960356969408e+03 2.127573781134e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754503. IVT= 158908 IEndB= 158908 NGot= 939524096 MDV= 674738674 LenX= 674738674 LenY= 674692437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269603889. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.23D-14 1.19D-09 XBig12= 5.62D+02 1.01D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.23D-14 1.19D-09 XBig12= 3.13D+02 4.57D+00. 81 vectors produced by pass 2 Test12= 1.23D-14 1.19D-09 XBig12= 9.82D-01 1.61D-01. 81 vectors produced by pass 3 Test12= 1.23D-14 1.19D-09 XBig12= 1.32D-03 6.48D-03. 73 vectors produced by pass 4 Test12= 1.23D-14 1.19D-09 XBig12= 4.81D-07 7.06D-05. 20 vectors produced by pass 5 Test12= 1.23D-14 1.19D-09 XBig12= 7.03D-11 9.18D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.19D-09 XBig12= 2.16D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 420 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.047 5.539 166.434 -0.283 -0.802 103.908 450.255 15.818 416.558 9.608 -7.112 219.595 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1639S 2018-04-24T17:59:39.000+02:00 -100.72562 -88.32893 -18.80960 -18.79231 -18.79225 -18.77672 -14.09763 -14.06612 -10.03919 -10.00322 -10.00051 -9.98420 -9.98138 -9.96031 -9.95501 -9.95136 -9.95058 -9.92691 -9.20454 -7.91942 -7.03083 -7.01650 -7.01570 -5.93899 -5.93808 -5.93659 -1.01148 -1.00293 -0.95922 -0.92521 -0.90850 -0.85790 -0.81563 -0.79788 -0.73788 -0.73276 -0.70966 -0.69034 -0.65450 -0.60923 -0.58685 -0.56483 -0.53599 -0.50155 -0.48797 -0.48127 -0.47825 -0.46085 -0.44051 -0.42744 -0.42251 -0.41926 -0.41535 -0.40187 -0.39722 -0.39435 -0.38776 -0.37322 -0.37063 -0.36625 -0.35892 -0.33428 -0.32159 -0.29746 -0.29332 -0.28857 -0.28072 -0.27290 -0.27013 -0.26591 -0.25468 -0.25367 -0.23428 -0.22550 -0.12952 -0.10208 -0.08740 -0.07957 -0.05924 -0.03982 -0.02633 -0.00702 0.00823 0.03818 0.04389 0.06301 0.06790 0.09054 0.09452 0.10184 0.11686 0.12699 0.13204 0.14245 0.14986 0.15411 0.16830 0.17623 0.17992 0.19360 0.20548 0.22016 0.23098 0.23658 0.24548 0.25703 0.26405 0.26764 0.27211 0.30133 0.30943 0.31462 0.31635 0.32103 0.33307 0.34124 0.34976 0.35335 0.36353 0.37128 0.37566 0.38311 0.40067 0.40574 0.41518 0.42411 0.43070 0.43724 0.46932 0.47220 0.48385 0.49174 0.49977 0.50329 0.52519 0.54155 0.54861 0.57286 0.57928 0.58672 0.58982 0.59594 0.60046 0.61371 0.64109 0.66420 0.68188 0.69993 0.70547 0.72009 0.72662 0.73638 0.75239 0.76999 0.77617 0.78061 0.78783 0.79928 0.81017 0.82887 0.83911 0.85966 0.87642 0.88914 0.91008 0.93533 0.94406 0.95265 0.98985 0.99981 1.02153 1.04006 1.05291 1.06694 1.08457 1.10451 1.14830 1.18917 1.24986 1.28196 1.29582 1.31378 1.36813 1.38220 1.40774 1.45127 1.58644 1.65696 4.99966 5.03955 5.07337 5.86500 5.89088 5.91784 7.29509 8.82349 22.23717 22.37310 22.43389 22.49550 22.54212 22.59514 22.60467 22.61472 22.66864 22.73948 31.46641 31.47657 41.34661 41.40334 41.44040 41.52348 191.52833 217.72895 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 Cl S O O O O N N C C C C C C C C C C H H H H H H H H H 0.011004 0.997794 -0.201489 -0.565505 -0.497757 -0.496478 -0.333089 -0.022235 -0.641151 0.647374 0.241424 0.184028 -0.068201 -0.297337 -0.311024 -0.219867 -0.238338 -0.752025 0.283830 0.278353 0.286750 0.306321 0.287592 0.235936 0.261388 0.237913 0.384789 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S O O O O N N C C C C C C C C C C 0.011004 0.997794 -0.201489 -0.180716 -0.497757 -0.496478 -0.333089 -0.022235 -0.078967 0.647374 0.241424 0.184028 -0.068201 -0.297337 -0.024274 0.086454 0.049253 -0.016788 0.00000 2.70518059e+00 1.51206991e-01 1.08005414e+00 2.75046585e+02 5.53926427e+00 1.66434132e+02 -2.82646663e-01 -8.01894627e-01 1.03908478e+02 -5.7379 0.0008 0.0018 0.0027 3.8862 5.0463 23.1984 34.8348 47.7245 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 23.1910 34.8337 47.7179 70.3480 104.4902 116.7636 136.1540 151.3042 160.2001 170.5568 176.3310 206.2987 211.3566 252.0624 281.8621 297.9637 316.7563 333.2057 350.0162 385.5866 414.9713 438.2765 443.4848 460.6360 480.9646 534.8949 548.3482 571.5580 585.8602 597.7366 649.7942 711.9178 735.5064 768.4594 828.3198 835.8353 887.7127 893.0234 893.5651 937.6392 963.7194 969.5014 991.3191 1026.5319 1034.0798 1039.7138 1048.8714 1072.4920 1124.5266 1143.8188 1156.1005 1193.5293 1256.2010 1308.5969 1358.8866 1374.7587 1386.5895 1403.2568 1405.8130 1452.6287 1459.3009 1475.2448 1573.2779 1579.3948 1585.7799 1656.5283 2980.6397 3017.3628 3055.5224 3071.0318 3112.2904 3168.6914 3169.9920 3193.8924 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