Gaussian 09 GINC-KIMIK2023 CBGUSER 000237537 EM64L-G09RevD.01 9-Jan-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 225.5868999999999 0 1 AuxInfo=1/0/N:12,13,15,14,10,11,16,9,5,6,7,8,1,4,2,3/E:(1,2)(5,6)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24ClO1O1NC3C3C3C3CC3C3C3C3C2C2CHHHHHHHH/rB:;;;;s5;s2s4s5;s3s4s6;s4;s5;s6;s10;s11s12;s9;s14;s1s15;s9;s9;s10;s11;s12;s13;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9815.inp" -scrdir="/scratch/" chk=000237537.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 000237537 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 9 9 9 10 10 11 11 12 12 13 14 15 16 16 16 7 8 7 8 9 6 7 10 8 11 14 17 18 12 19 13 20 13 21 22 15 16 23 24 1.7984 1.2011 1.2017 1.4446 1.4429 1.4818 1.4235 1.5022 1.3778 1.5027 1.3778 1.4461 1.1243 1.1228 1.4158 1.091 1.4158 1.0909 1.3897 1.0914 1.0914 1.2073 1.4318 1.1139 1.1141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 6 7 5 5 8 2 2 4 3 3 4 4 4 4 14 14 17 5 5 12 6 6 13 10 10 13 11 11 12 1 1 1 15 15 23 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 16 16 16 16 16 16 8 9 9 7 10 10 8 11 11 4 5 5 4 6 6 14 17 18 17 18 18 12 19 19 13 20 20 13 21 21 12 22 22 15 23 24 23 24 24 112.7714 123.3303 123.5876 109.0532 121.2364 129.7104 109.0629 121.2154 129.7217 124.2451 131.1927 104.5415 124.4568 130.9721 104.5582 111.6552 108.3827 108.505 110.145 110.2359 107.81 117.677 121.462 120.861 117.687 121.4613 120.8518 121.0909 118.8738 120.0353 121.0932 118.8786 120.0282 109.8637 107.2082 107.2397 111.9573 111.8281 108.5268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 9 14 9 14 14 15 14 15 15 16 15 16 20 22 20 22 -1 -1 -2 -2 179.728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3903 179.3834 180.2027 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 8 8 9 9 7 7 9 9 7 7 7 8 8 8 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 4 4 4 17 17 17 18 18 18 5 5 19 19 6 6 20 20 10 10 21 21 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 13 13 13 13 2 5 2 5 3 6 3 6 14 17 18 14 17 18 8 11 8 11 2 4 2 4 12 19 12 19 3 4 3 4 13 20 13 20 1 23 24 1 23 24 1 23 24 13 21 13 21 12 22 12 22 11 22 11 22 -179.6094 -1.105 6.5926 -174.903 179.983 1.1653 -6.2375 174.9448 92.7861 -28.7087 -145.5235 -80.3462 158.1591 41.3443 0.1045 -179.8802 -179.9749 0.0404 178.9384 0.5814 -0.9733 -179.3303 0.0493 179.9982 179.9517 -0.0993 -179.457 -0.7482 0.526 179.2348 -0.0976 179.9336 179.9212 -0.0476 -103.2602 137.8713 15.837 17.4349 -101.4336 136.532 136.1963 17.3278 -104.7065 -0.0795 179.9074 179.9713 -0.0418 0.0673 -179.9171 -179.9637 0.0519 0.0216 -179.9942 -179.9651 0.0191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 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 24 24 24 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= 6786 NPrTT= 34812 LenC2= 5934 LenP2D= 19891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.63D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00329 0.00827 0.01162 0.01201 0.01611 0.01713 0.01989 0.02046 0.02064 0.02151 0.02197 0.02234 0.02562 0.03068 0.03378 0.03579 0.03864 0.04328 0.04345 0.05778 0.07777 0.09100 0.12164 0.12999 0.13596 0.15741 0.16000 0.16000 0.16012 0.16763 0.18541 0.22000 0.22076 0.22633 0.22783 0.24349 0.24526 0.24758 0.24998 0.25003 0.26263 0.30867 0.31250 0.31546 0.31637 0.32190 0.32273 0.34006 0.34653 0.34672 0.34704 0.34736 0.35137 0.38203 0.38404 0.39346 0.40515 0.40779 0.42415 0.45855 0.47853 0.48374 0.73937 1.00235 1.04054 RFO step: Lambda=-7.81679342D-08. 1 2 0.00088016 0.00000044 0.00000043 0.00000018 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 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 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 3.62240 2.37016 2.37062 2.70195 2.69804 2.78198 2.67783 2.83038 2.65081 2.83243 2.65084 2.78640 2.09099 2.08934 2.68220 2.06808 2.68248 2.06816 2.67994 2.06953 2.06962 2.33114 2.73996 2.07942 2.07961 1.95965 2.15755 2.16583 1.89539 2.12044 2.26735 1.89551 2.11897 2.26870 2.17892 2.26711 1.83707 2.18007 2.26596 1.83711 1.98486 1.86330 1.89038 1.91364 1.91518 1.89393 2.05121 2.10849 2.12348 2.05159 2.10868 2.12292 2.11182 2.08807 2.08329 2.11233 2.08782 2.08304 1.95964 1.82061 1.82160 1.96427 1.96020 1.92767 3.16194 3.12622 3.12595 3.12331 -3.11942 0.00968 0.04044 -3.11366 3.12250 -0.00904 -0.03745 3.11420 1.74365 -0.36913 -2.40554 -1.37754 2.79287 0.75646 0.00109 -3.13706 3.13866 0.00051 3.12185 -0.00637 -0.01527 3.13969 0.00226 -3.14051 3.13888 -0.00390 -3.12623 0.00463 0.01153 -3.14080 -0.00275 3.13966 -3.14009 0.00232 -1.73568 2.49668 0.31657 0.35688 -1.69394 2.40913 2.42856 0.37774 -1.80238 -0.00275 3.13882 3.14004 -0.00158 0.00224 -3.13923 -3.14017 0.00154 0.00051 -3.14120 -3.14105 0.00042 -0.00014 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00003 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00008 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00066 -0.00004 -0.00004 -0.00002 -0.00002 0.00000 0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 0.00001 0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00005 -0.00001 -0.00001 -0.00009 0.00001 0.00004 0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00004 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00003 -0.00007 0.00001 0.00001 0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00003 -0.00005 0.00021 0.00019 -0.00008 -0.00013 -0.00010 -0.00006 0.00013 0.00000 0.00003 0.00058 0.00034 0.00043 0.00019 -0.00030 -0.00035 -0.00015 -0.00020 -0.00042 -0.00045 -0.00047 -0.00059 -0.00062 -0.00064 -0.00003 0.00000 -0.00005 -0.00002 -0.00044 -0.00018 -0.00042 -0.00016 -0.00005 0.00002 -0.00008 0.00000 0.00017 0.00022 0.00014 0.00019 0.00007 0.00001 0.00011 0.00004 -0.00052 -0.00066 -0.00038 -0.00048 -0.00061 -0.00033 -0.00043 -0.00056 -0.00029 0.00007 0.00007 0.00000 0.00000 -0.00005 -0.00006 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00044 0.00007 0.00007 -0.00005 -0.00006 -0.00007 0.00006 -0.00008 0.00002 -0.00008 0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00000 -0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 0.00006 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 -0.00007 0.00002 -0.00008 0.00005 0.00000 0.00008 -0.00001 -0.00006 0.00007 -0.00001 -0.00006 0.00007 0.00001 0.00006 -0.00007 0.00001 0.00006 -0.00007 -0.00005 0.00006 0.00010 -0.00004 -0.00002 -0.00004 0.00010 0.00001 0.00001 0.00004 -0.00068 -0.00032 -0.00095 -0.00059 0.00020 0.00034 0.00047 0.00062 -0.00015 -0.00018 -0.00024 -0.00045 -0.00049 -0.00055 0.00005 0.00001 0.00007 0.00003 0.00054 0.00015 0.00053 0.00014 0.00005 -0.00005 0.00007 -0.00002 -0.00008 -0.00023 -0.00003 -0.00019 -0.00007 0.00001 -0.00012 -0.00004 -0.00056 -0.00054 -0.00048 -0.00056 -0.00054 -0.00048 -0.00046 -0.00045 -0.00038 -0.00007 -0.00006 0.00002 0.00003 0.00005 0.00007 -0.00004 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00110 0.00003 0.00003 -0.00007 -0.00007 -0.00007 0.00010 -0.00012 -0.00003 -0.00013 -0.00003 -0.00006 0.00002 0.00002 -0.00006 0.00000 -0.00006 0.00000 -0.00002 -0.00001 -0.00001 -0.00009 0.00007 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00004 0.00003 -0.00008 0.00005 -0.00015 0.00007 0.00001 0.00011 -0.00001 -0.00008 0.00009 -0.00001 -0.00008 0.00009 0.00002 0.00008 -0.00011 0.00002 0.00008 -0.00010 -0.00010 0.00027 0.00029 -0.00011 -0.00015 -0.00015 0.00004 0.00014 0.00001 0.00007 -0.00010 0.00002 -0.00052 -0.00040 -0.00010 -0.00001 0.00032 0.00042 -0.00057 -0.00063 -0.00072 -0.00104 -0.00111 -0.00119 0.00002 0.00001 0.00002 0.00001 0.00010 -0.00003 0.00011 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00009 -0.00001 0.00010 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00108 -0.00120 -0.00086 -0.00104 -0.00115 -0.00081 -0.00089 -0.00101 -0.00066 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 3.62130 2.37019 2.37065 2.70188 2.69797 2.78191 2.67793 2.83026 2.65078 2.83230 2.65081 2.78634 2.09101 2.08936 2.68214 2.06808 2.68242 2.06816 2.67992 2.06952 2.06961 2.33105 2.74003 2.07944 2.07964 1.95964 2.15756 2.16583 1.89536 2.12043 2.26739 1.89548 2.11897 2.26873 2.17892 2.26709 1.83710 2.18007 2.26592 1.83714 1.98478 1.86335 1.89023 1.91371 1.91520 1.89405 2.05120 2.10841 2.12357 2.05157 2.10861 2.12301 2.11185 2.08815 2.08318 2.11235 2.08790 2.08293 1.95954 1.82088 1.82189 1.96415 1.96005 1.92752 3.16198 3.12636 3.12596 3.12338 -3.11952 0.00970 0.03991 -3.11406 3.12240 -0.00904 -0.03712 3.11462 1.74309 -0.36976 -2.40626 -1.37858 2.79176 0.75526 0.00111 -3.13705 3.13868 0.00051 3.12195 -0.00640 -0.01516 3.13967 0.00225 -3.14054 3.13887 -0.00392 -3.12614 0.00462 0.01164 -3.14079 -0.00275 3.13968 -3.14010 0.00232 -1.73676 2.49548 0.31571 0.35585 -1.69510 2.40832 2.42767 0.37673 -1.80304 -0.00274 3.13882 3.14006 -0.00156 0.00224 -3.13923 -3.14020 0.00152 0.00051 -3.14120 -3.14105 0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000018 0.004778 0.000880 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.542774e-08 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 1 2 3 4 4 4 5 5 5 6 6 9 9 9 10 10 11 11 12 12 13 14 15 16 16 16 7 8 7 8 9 6 7 10 8 11 14 17 18 12 19 13 20 13 21 22 15 16 23 24 1.9169 1.2542 1.2545 1.4298 1.4277 1.4722 1.417 1.4978 1.4027 1.4989 1.4028 1.4745 1.1065 1.1056 1.4194 1.0944 1.4195 1.0944 1.4182 1.0951 1.0952 1.2336 1.4499 1.1004 1.1005 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 6 6 7 5 5 8 2 2 4 3 3 4 4 4 4 14 14 17 5 5 12 6 6 13 10 10 13 11 11 12 1 1 1 15 15 23 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 16 16 16 16 16 16 8 9 9 7 10 10 8 11 11 4 5 5 4 6 6 14 17 18 17 18 18 12 19 19 13 20 20 13 21 21 12 22 22 15 23 24 23 24 24 112.2796 123.6185 124.093 108.5978 121.4923 129.9094 108.6046 121.4081 129.9869 124.8429 129.896 105.2565 124.9087 129.8297 105.2586 113.7244 106.7594 108.311 109.6436 109.7319 108.5144 117.5259 120.8077 121.6663 117.5473 120.8186 121.6341 120.9985 119.6377 119.3638 121.0276 119.623 119.3494 112.2791 104.3131 104.3701 112.5442 112.3112 110.4473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 9 14 9 14 15 14 15 16 15 20 22 20 -1 -1 -2 181.1658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.1194 179.1038 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 8 8 9 9 7 7 9 9 7 7 7 8 8 8 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 4 4 4 17 17 17 18 18 18 5 5 19 19 6 6 20 20 10 10 21 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 13 13 13 2 5 2 5 3 6 3 6 14 17 18 14 17 18 8 11 8 11 2 4 2 4 12 19 12 19 3 4 3 4 13 20 13 20 1 23 24 1 23 24 1 23 24 13 21 13 21 12 22 12 22 11 22 11 -178.7294 0.5546 2.3168 -178.3993 178.9063 -0.5177 -2.1457 178.4304 99.9039 -21.1494 -137.8273 -78.9271 160.0196 43.3417 0.0626 -179.7403 179.8319 0.029 178.8687 -0.3652 -0.8748 179.8912 0.1295 -179.9382 179.8444 -0.2233 -179.1198 0.2651 0.6607 -179.9545 -0.1576 179.8891 -179.9138 0.1329 -99.447 143.0492 18.138 20.448 -97.0558 138.033 139.1465 21.6427 -103.2685 -0.1573 179.841 179.911 -0.0907 0.1285 -179.8649 -179.9186 0.088 0.0292 -179.9774 -179.9691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 225.5868999999999 AuxInfo=1/0/N:12,13,15,14,10,11,16,9,5,6,7,8,1,4,2,3/E:(1,2)(5,6)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24ClO1O1NC3C3C3C3CC3C3C3C3C2C2CHHHHHHHH/rB:;;;;s5;s2s4s5;s3s4s6;s4;s5;s6;s10;s11s12;s9;s14;s1s15;s9;s9;s10;s11;s12;s13;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.976021 0.000000 6.814986 4.631980 0.000000 5.774720 2.341473 2.342670 0.000000 7.174319 2.464995 3.559201 2.330964 0.000000 7.401942 3.558870 2.463830 2.330281 1.423457 0.000000 6.141062 1.201136 3.548039 1.444606 1.502245 2.383087 0.000000 6.579637 3.546111 1.201705 1.442894 2.383634 1.502735 2.404662 0.000000 4.991767 2.947715 2.955071 1.481815 3.765927 3.766674 2.575864 2.577473 0.000000 8.102717 3.177494 4.826812 3.685025 1.377835 2.441064 2.607691 3.696241 5.080037 0.000000 8.503612 4.826913 3.174867 3.684216 2.440801 1.377822 3.695554 2.608247 5.081278 2.852027 0.000000 9.134254 4.560447 5.217057 4.662127 2.390631 2.773862 3.844091 4.257271 6.127945 1.415803 2.442978 0.000000 9.310231 5.218326 4.558118 4.661796 2.773615 2.390741 4.256551 3.844713 6.128432 2.442955 1.415798 1.389746 0.000000 3.660897 3.651617 3.467774 2.422534 4.468010 4.422880 3.363461 3.259811 1.446145 5.729567 5.659312 6.739971 6.711016 0.000000 2.652209 4.524998 4.233128 3.484062 5.292723 5.218770 4.295722 4.138259 2.653360 6.475515 6.354581 7.431486 7.380503 1.207253 0.000000 1.798437 5.720603 5.361595 4.835048 6.433605 6.339193 5.542846 5.353858 4.085116 7.521459 7.359658 8.409586 8.339626 2.639011 1.431775 0.000000 5.143136 2.607426 3.974248 2.123824 4.103429 4.426173 2.693297 3.450367 1.124302 5.290297 5.788237 6.486436 6.690406 2.115491 3.222155 4.598505 0.000000 5.687301 3.895271 2.729772 2.124288 4.416528 4.137594 3.411228 2.758160 1.122805 5.768849 5.338490 6.691350 6.514937 2.115487 3.215316 4.590325 1.815757 0.000000 8.214035 3.061804 5.716912 4.232412 2.158205 3.438627 2.915755 4.539899 5.490593 1.090995 3.943016 2.186191 3.431523 6.122363 6.846826 7.864558 5.497710 6.281401 0.000000 8.900956 5.716458 3.058273 4.231240 3.438304 2.158071 4.539244 2.916222 5.492736 3.942878 1.090858 3.431347 2.185974 6.006151 6.644127 7.589925 6.321584 5.569545 5.033861 0.000000 9.949208 5.317440 6.304694 5.691940 3.377195 3.865237 4.755485 5.346986 7.141709 2.165168 3.430386 1.091398 2.154282 7.737070 8.396257 9.326889 7.429511 7.739982 2.502527 4.330899 0.000000 10.236561 6.305982 5.314579 5.691463 3.864956 3.377270 5.346235 4.756079 7.142473 3.430291 2.165187 2.154178 1.091364 7.692059 8.315664 9.214162 7.745840 7.466332 4.331007 2.502363 2.482175 0.000000 2.379192 6.613512 5.769750 5.527650 7.307243 7.085203 6.400048 5.961445 4.615169 8.462313 8.075692 9.318367 9.149744 3.224730 2.117434 1.113926 5.149065 4.890025 8.855627 8.194059 10.271186 9.996904 0.000000 2.379755 6.020460 5.370674 5.075420 6.376305 6.197261 5.715418 5.370099 4.620023 7.378553 7.066936 8.128811 7.992866 3.226400 2.115994 1.114102 5.263999 5.157576 7.779210 7.250981 9.011474 8.791777 1.808514 0.000000 0.8977207 0.2123319 0.2016202 -10.03215 -9.97694 -9.97677 -9.94357 -9.94329 -9.93850 -9.93840 -9.93696 -9.93657 -9.92090 -9.91885 -9.17234 -6.99840 -6.98393 -6.98379 -1.01869 -1.00835 -0.89043 -0.82001 -0.80348 -0.75315 -0.71833 -0.71074 -0.67512 -0.62540 -0.61968 -0.58840 -0.56619 -0.53207 -0.48237 -0.48034 -0.46474 -0.44926 -0.44104 -0.42873 -0.41983 -0.41852 -0.41098 -0.40491 -0.39714 -0.39418 -0.38175 -0.37884 -0.35187 -0.35050 -0.34059 -0.27179 -0.26631 -0.26530 -0.26332 -0.25796 -0.24860 -0.24263 -0.23986 -0.23239 -0.11944 -0.07964 -0.03771 -0.01964 -0.00594 0.01875 0.04725 0.07884 0.08448 0.10004 0.10372 0.10633 0.12059 0.12437 0.12702 0.13533 0.14778 0.15174 0.16341 0.16681 0.18456 0.19335 0.19823 0.20555 0.21767 0.23150 0.23491 0.24049 0.25134 0.25445 0.25802 0.26168 0.27074 0.28217 0.29393 0.30041 0.30799 0.31247 0.32889 0.33340 0.33834 0.34118 0.34934 0.36099 0.36350 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69197 -18.77810 -18.77787 -14.05518 -10.03219 -10.03215 -9.97694 -9.97677 -9.94357 -9.94329 -9.93850 -9.93840 -9.93696 -9.93657 -9.92090 -9.91885 -9.17234 -6.99840 -6.98393 -6.98379 -1.01869 -1.00835 -0.89043 -0.82001 -0.80348 -0.75315 -0.71833 -0.71074 -0.67512 -0.62540 -0.61968 -0.58840 -0.56619 -0.53207 -0.48237 -0.48034 -0.46474 -0.44926 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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 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 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 1 Cl 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22404 0.97394 1.01193 1.08523 0.91831 1.79925 1.78642 1.80259 0.22782 0.22870 0.22750 0.87660 0.71552 0.91976 0.89140 0.60839 0.95886 1.13245 0.85920 0.97611 0.83261 1.22352 1.13953 1.04590 0.37287 0.26864 0.30432 1.13245 0.85920 0.97588 0.83249 1.22665 1.08165 1.10081 0.37543 0.21199 0.36144 1.15929 0.83092 0.82667 0.72628 0.98006 0.99079 1.08639 0.19360 0.10976 0.34724 1.17430 0.81376 0.75190 0.48604 0.88840 0.91581 0.82603 0.02848 -0.17470 0.11829 1.17430 0.81376 0.75184 0.48690 0.88898 0.89980 0.84129 0.02623 -0.15784 0.10398 1.17449 0.81387 0.79466 0.20127 0.87461 0.83464 0.80320 0.14238 0.11395 0.13347 1.17449 0.81387 0.79420 0.20312 0.87447 0.85935 0.77943 0.14033 0.08714 0.15758 1.17423 0.81433 0.73006 0.68853 0.77612 0.98517 0.91359 0.04237 0.21138 0.14134 1.17436 0.81400 0.75511 0.55272 0.88004 0.93905 0.80681 0.07840 0.18001 0.17938 1.17436 0.81400 0.75499 0.55204 0.88039 0.93743 0.80842 0.07864 0.18940 0.17133 1.17441 0.81413 0.75937 0.51328 0.89548 0.91435 0.80269 0.13923 0.05381 0.14702 1.17441 0.81413 0.75938 0.51308 0.89576 0.90215 0.81457 0.14055 -0.00540 0.20498 1.17446 0.81385 0.74850 0.26399 0.89633 0.80088 0.87929 0.05639 0.13443 0.08797 1.17444 0.81385 0.74329 0.28179 0.87605 0.83716 0.87167 0.03693 0.20111 0.07679 1.17426 0.81423 0.72485 0.83272 0.91289 0.81470 0.94940 0.18747 0.11437 0.20924 0.49359 0.24293 0.49623 0.24223 0.51277 0.21665 0.51294 0.21707 0.51608 0.24177 0.51613 0.24198 0.49977 0.21483 0.49978 0.21432 3.4470 1.0833 1.5220 3.9207 -87.2204 -106.8536 -93.7241 -11.3226 3.5022 -2.6713 8.7123 -10.9209 2.2086 -11.3226 3.5022 -2.6713 215.3579 15.8434 -4.1275 69.4772 47.1236 33.5774 32.9010 29.1986 3.4219 -0.1693 -5527.4569 -1006.2887 -642.2069 -483.8687 122.1834 -209.4781 -17.1929 43.6627 -14.6835 -1058.3159 -969.5439 -280.6386 61.7055 37.3094 -65.7964 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.5868999999999 AuxInfo=1/0/N:12,13,15,14,10,11,16,9,5,6,7,8,1,4,2,3/E:(1,2)(5,6)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24ClO1O1NC3C3C3C3CC3C3C3C3C2C2CHHHHHHHH/rB:;;;;s5;s2s4s5;s3s4s6;s4;s5;s6;s10;s11s12;s9;s14;s1s15;s9;s9;s10;s11;s12;s13;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.343488 0.000000 6.976626 4.710581 0.000000 6.006561 2.380463 2.379519 0.000000 7.511738 2.495241 3.592497 2.326957 0.000000 7.679705 3.591568 2.495787 2.326243 1.417047 0.000000 6.470103 1.254234 3.571331 1.429810 1.497773 2.367513 0.000000 6.790668 3.570431 1.254476 1.427743 2.368508 1.498857 2.372911 0.000000 5.212906 2.968329 2.977233 1.472159 3.754570 3.756395 2.557816 2.561650 0.000000 8.495029 3.204258 4.883609 3.704593 1.402746 2.460175 2.628101 3.708552 5.090998 0.000000 8.795973 4.882145 3.205752 3.704008 2.459180 1.402766 3.707032 2.629937 5.094290 2.880844 0.000000 9.516844 4.592505 5.271525 4.683499 2.412999 2.799400 3.861944 4.277377 6.141661 1.419361 2.470120 0.000000 9.650497 5.269589 4.594096 4.683079 2.798161 2.413415 4.275251 3.863776 6.142831 2.469638 1.419508 1.418163 0.000000 3.854407 3.785587 3.476147 2.467409 4.568322 4.494026 3.457662 3.289285 1.474500 5.865158 5.748026 6.871479 6.822473 0.000000 2.807876 4.731764 4.267648 3.576089 5.484433 5.369288 4.466469 4.224169 2.707887 6.716118 6.525066 7.670676 7.589008 1.233588 0.000000 1.916892 5.984329 5.397008 4.950295 6.686426 6.535207 5.763768 5.463959 4.157657 7.841723 7.579032 8.730687 8.615712 2.683368 1.449926 0.000000 5.348877 2.548905 3.988757 2.081113 4.035117 4.371523 2.618831 3.404578 1.106505 5.236476 5.759861 6.439049 6.655231 2.120248 3.247481 4.648778 0.000000 5.892709 3.859395 2.775795 2.100576 4.365196 4.109390 3.345151 2.749188 1.105632 5.734021 5.336423 6.667053 6.502319 2.120704 3.246319 4.637441 1.795475 0.000000 8.623903 3.063614 5.768684 4.241396 2.176657 3.453109 2.931635 4.542496 5.489273 1.094381 3.975171 2.200717 3.468644 6.255588 7.090336 8.199135 5.426970 6.226279 0.000000 9.140351 5.767857 3.065865 4.241320 3.452524 2.176827 4.541800 2.934068 5.495546 3.975222 1.094425 3.468844 2.200549 6.062226 6.770142 7.753257 6.292067 5.570555 5.069512 0.000000 10.361325 5.358005 6.361380 5.721399 3.410221 3.894408 4.787244 5.371292 7.163916 2.179747 3.454246 1.095149 2.175701 7.883663 8.656961 9.679785 7.390140 7.718807 2.535530 4.365854 0.000000 10.576626 6.359479 5.359547 5.720918 3.893217 3.410496 5.369217 4.789066 7.165813 3.453800 2.179756 2.175581 1.095194 7.808723 8.529796 9.497331 7.719460 7.467890 4.365810 2.534952 2.491964 0.000000 2.434799 6.828799 5.851701 5.643515 7.548237 7.297924 6.592685 6.100887 4.684197 8.765928 8.324798 9.639522 9.445026 3.267304 2.129912 1.100383 5.180404 4.947654 9.158405 8.403976 10.620498 10.309142 0.000000 2.435697 6.331949 5.389771 5.202772 6.687070 6.434974 5.977864 5.493321 4.684439 7.774660 7.330295 8.528559 8.332615 3.257401 2.127170 1.100480 5.306357 5.191498 8.198137 7.443967 9.450916 9.138940 1.807755 0.000000 0.9026748 0.1986425 0.1888832 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 174 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 34812 LenC2= 5897 LenP2D= 19672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.96D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 169 171 172 172 172 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1126.06592582263 -1125.90103792972 0.164887892905 -1126.27811345121 -0.377075521490 -1126.32227845764 -0.044165006424 -1126.33683284102 -0.014554383383 -1126.34308802572 -0.006255184701 -1126.34385107689 -0.000763051172 -1126.34388616444 -0.000035087542 -1126.34389030816 -0.000004143726 -1126.34398239344 -0.000092085277 -1126.34398227436 0.000000119078 -1126.34398252260 -0.000000248237 -1126.34398267096 -0.000000148363 -1126.34398271016 -0.000000039199 -1126.34398271074 -0.000000000579 -1126.34398271086 -0.000000000127 -1126.34398271089 -0.000000000029 -1126.34398271087 0.000000000025 -1126.34398271 18 1.122583206131e+03 -4.751258730345e+03 1.450234052688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35615669e+00 4.26205478e-01 5.98811684e-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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.020897402 -0.034623033 -0.002904275 -0.023185647 -0.064005282 -0.039997096 -0.022745820 0.073227213 0.017056031 0.002286461 -0.001087397 -0.000159261 -0.014558608 0.013603641 -0.002135083 -0.014748389 -0.008179875 -0.011256881 0.019605236 0.068158646 0.037255047 0.018761172 -0.074380433 -0.021856310 0.013351664 0.005107894 -0.017859647 0.009868231 -0.012463491 0.000485659 0.009955758 0.008301611 0.009093936 0.004219937 -0.016698976 -0.004416007 0.004384972 0.014845312 0.008591561 0.020537044 0.006239357 -0.022349563 -0.020253992 0.001218981 0.022305861 0.000974402 0.028197905 0.020672940 0.003853335 0.005821326 0.008561825 0.001939940 -0.009269416 0.003151410 -0.000664479 -0.002129209 -0.001269173 -0.000651898 0.002517196 0.000658474 0.002387415 -0.001027352 0.001005422 0.002423996 0.000014985 0.001441988 0.005586609 -0.004396372 0.000568949 -0.002429937 0.001006768 -0.006645808 0.074380433 0.021327543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1126.36070822278 -1126.36072622096 -0.000017998183 -1126.36072608504 0.000000135925 -1126.36072628991 -0.000000204866 -1126.36072632839 -0.000000038481 -1126.36072633343 -0.000000005045 -1126.36072633364 -0.000000000207 -1126.36072633366 -0.000000000025 -1126.36072633367 -0.000000000003 -1126.36072633 9 1.121810126789e+03 -4.715470428396e+03 1.432754043397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 Cl 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97426 1.01209 1.08524 0.92645 1.79851 1.78549 1.80294 0.22827 0.22931 0.22784 0.86243 0.69660 0.91992 0.90978 0.64448 0.98910 1.13255 0.85912 0.97990 0.85664 1.23665 1.10048 1.02858 0.39768 0.28549 0.31634 1.13255 0.85912 0.97979 0.85658 1.23244 1.04554 1.08771 0.39321 0.23587 0.37196 1.15926 0.83094 0.82748 0.71058 0.98703 0.99815 1.08679 0.17889 0.11131 0.33260 1.17431 0.81379 0.75084 0.49733 0.88823 0.90931 0.82559 0.01491 -0.16185 0.10870 1.17431 0.81379 0.75076 0.49847 0.88696 0.89539 0.84028 0.01366 -0.15000 0.09925 1.17455 0.81390 0.79398 0.22548 0.87063 0.82076 0.79415 0.15037 0.11134 0.13619 1.17454 0.81389 0.79318 0.23010 0.87269 0.84342 0.77074 0.14054 0.08185 0.16595 1.17422 0.81431 0.73289 0.67963 0.77291 0.99837 0.90878 0.03636 0.19924 0.14005 1.17439 0.81402 0.75584 0.56031 0.87632 0.92667 0.80496 0.07545 0.17960 0.18126 1.17439 0.81402 0.75568 0.55982 0.87666 0.92797 0.80353 0.07632 0.18497 0.17654 1.17444 0.81415 0.75968 0.52566 0.89883 0.89819 0.79720 0.13665 0.06044 0.14478 1.17444 0.81415 0.75973 0.52543 0.89756 0.88718 0.80925 0.13086 0.00758 0.20331 1.17451 0.81391 0.75040 0.30531 0.89404 0.77928 0.86540 0.04755 0.14605 0.09566 1.17448 0.81391 0.74588 0.32029 0.87269 0.82877 0.85181 0.02523 0.20391 0.08004 1.17438 0.81420 0.72872 0.82932 0.90106 0.76933 0.95063 0.17188 0.13258 0.21060 0.49922 0.23052 0.50269 0.22817 0.51052 0.21815 0.51064 0.21888 0.51397 0.24509 0.51399 0.24544 0.50402 0.20780 0.50397 0.20603 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 Cl O O N C C C C C C C C C C C C H H H H H H H H -0.060572 -0.193429 -0.194768 -0.223037 0.178852 0.177132 0.108641 0.113092 -0.456751 -0.348822 -0.349908 -0.210022 -0.209487 0.127889 0.082987 -0.682690 0.270264 0.269137 0.271325 0.270480 0.240943 0.240570 0.288179 0.289997 0.00000 1.57755458e+00 5.66267842e-01 4.77414048e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0097 1.4393 1.2135 4.4297 -88.0138 -107.9399 -94.8347 -13.1590 4.6641 -2.6609 8.9157 -11.0104 2.0948 -13.1590 4.6641 -2.6609 246.6031 19.5147 -8.9631 72.8360 57.9909 28.1112 37.0358 31.8939 0.5661 -1.8342 -6005.6706 -1000.0500 -649.7774 -571.0136 201.9827 -211.0217 -35.6469 91.4439 -29.5487 -1133.3903 -1052.9390 -282.3422 74.9274 51.7294 -68.3512 0 -1126.3607263 8.353E-9 2.987E-5 6.6285895,-8.1859962,1.5574068,-9.7834248,3.4676521,-1.9783024 C01 [X(C12H8Cl1N1O2)] 1.5775546 0.5662678 0.477414 @ 0.000072301 0.000119174 -0.000002218 0.000000314 0.000000547 0.000008087 0.000007110 -0.000004733 -0.000006964 -0.000011201 0.000002428 0.000021459 -0.000015758 -0.000064051 -0.000037024 -0.000015145 0.000073498 0.000015840 0.000024176 0.000032829 0.000008338 0.000008239 -0.000038809 0.000004935 -0.000012894 -0.000012910 -0.000000424 0.000022364 0.000018600 0.000024573 0.000021750 -0.000024794 -0.000000146 -0.000026055 -0.000006343 -0.000015880 -0.000027045 0.000018348 -0.000005209 -0.000037357 -0.000005559 0.000039693 0.000054227 -0.000012709 -0.000035193 -0.000063701 -0.000105923 -0.000023023 0.000006008 -0.000009962 -0.000005470 0.000005229 0.000007605 0.000004250 -0.000010436 0.000003538 -0.000002027 -0.000011943 0.000001715 -0.000004877 0.000004180 0.000013126 0.000009095 0.000003302 -0.000010658 -0.000001745 -0.000000824 0.000001838 0.000002009 0.000003159 0.000003206 0.000001919 225.5868999999999 AuxInfo=1/0/N:12,13,15,14,10,11,16,9,5,6,7,8,1,4,2,3/E:(1,2)(5,6)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24ClO1O1NC3C3C3C3CC3C3C3C3C2C2CHHHHHHHH/rB:;;;;s5;s2s4s5;s3s4s6;s4;s5;s6;s10;s11s12;s9;s14;s1s15;s9;s9;s10;s11;s12;s13;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000237537 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H8ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.5868999999999 0 1 AuxInfo=1/0/N:12,13,15,14,10,11,16,9,5,6,7,8,1,4,2,3/E:(1,2)(5,6)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24ClO1O1NC3C3C3C3CC3C3C3C3C2C2CHHHHHHHH/rB:;;;;s5;s2s4s5;s3s4s6;s4;s5;s6;s10;s11s12;s9;s14;s1s15;s9;s9;s10;s11;s12;s13;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20096.inp" -scrdir="/scratch/" chk=000237537-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 000237537 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000121 0.000045 0.059209 0.012810 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.346033e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1034.5454814498 184 428 184 60 60 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 24 24 24 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 0 225.5868999999999 AuxInfo=1/0/N:12,13,15,14,10,11,16,9,5,6,7,8,1,4,2,3/E:(1,2)(5,6)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24ClO1O1NC3C3C3C3CC3C3C3C3C2C2CHHHHHHHH/rB:;;;;s5;s2s4s5;s3s4s6;s4;s5;s6;s10;s11s12;s9;s14;s1s15;s9;s9;s10;s11;s12;s13;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.343488 0.000000 6.976627 4.710581 0.000000 6.006561 2.380463 2.379519 0.000000 7.511738 2.495241 3.592497 2.326957 0.000000 7.679706 3.591569 2.495787 2.326243 1.417047 0.000000 6.470104 1.254235 3.571330 1.429810 1.497773 2.367513 0.000000 6.790669 3.570432 1.254476 1.427744 2.368508 1.498857 2.372911 0.000000 5.212906 2.968329 2.977232 1.472159 3.754570 3.756395 2.557815 2.561651 0.000000 8.495029 3.204258 4.883609 3.704593 1.402746 2.460176 2.628101 3.708552 5.090998 0.000000 8.795973 4.882145 3.205752 3.704008 2.459180 1.402766 3.707032 2.629936 5.094289 2.880844 0.000000 9.516844 4.592506 5.271526 4.683500 2.412999 2.799401 3.861945 4.277378 6.141662 1.419362 2.470121 0.000000 9.650497 5.269589 4.594096 4.683080 2.798161 2.413415 4.275251 3.863776 6.142831 2.469638 1.419509 1.418164 0.000000 3.854407 3.785587 3.476147 2.467409 4.568322 4.494026 3.457662 3.289285 1.474499 5.865158 5.748026 6.871480 6.822474 0.000000 2.807876 4.731764 4.267648 3.576089 5.484433 5.369289 4.466469 4.224170 2.707887 6.716119 6.525066 7.670677 7.589008 1.233589 0.000000 1.916892 5.984329 5.397008 4.950295 6.686426 6.535207 5.763768 5.463960 4.157657 7.841723 7.579032 8.730687 8.615712 2.683368 1.449926 0.000000 5.348878 2.548906 3.988757 2.081113 4.035117 4.371523 2.618831 3.404578 1.106506 5.236476 5.759860 6.439050 6.655232 2.120247 3.247481 4.648778 0.000000 5.892709 3.859395 2.775794 2.100576 4.365195 4.109390 3.345150 2.749188 1.105632 5.734021 5.336423 6.667053 6.502319 2.120704 3.246320 4.637441 1.795475 0.000000 8.623903 3.063614 5.768684 4.241396 2.176657 3.453109 2.931635 4.542496 5.489273 1.094381 3.975171 2.200718 3.468644 6.255588 7.090336 8.199134 5.426970 6.226279 0.000000 9.140352 5.767857 3.065865 4.241320 3.452524 2.176826 4.541800 2.934068 5.495545 3.975222 1.094425 3.468844 2.200549 6.062227 6.770143 7.753257 6.292067 5.570555 5.069512 0.000000 10.361325 5.358005 6.361380 5.721399 3.410221 3.894408 4.787244 5.371292 7.163915 2.179746 3.454246 1.095148 2.175701 7.883663 8.656961 9.679785 7.390139 7.718806 2.535530 4.365854 0.000000 10.576626 6.359479 5.359547 5.720918 3.893217 3.410496 5.369217 4.789066 7.165813 3.453800 2.179757 2.175581 1.095193 7.808723 8.529797 9.497331 7.719459 7.467890 4.365811 2.534951 2.491965 0.000000 2.434799 6.828799 5.851701 5.643515 7.548237 7.297925 6.592685 6.100888 4.684197 8.765928 8.324798 9.639522 9.445027 3.267304 2.129911 1.100383 5.180404 4.947654 9.158405 8.403976 10.620498 10.309143 0.000000 2.435697 6.331949 5.389771 5.202772 6.687070 6.434974 5.977864 5.493322 4.684439 7.774660 7.330294 8.528559 8.332615 3.257402 2.127170 1.100480 5.306357 5.191499 8.198137 7.443967 9.450915 9.138940 1.807756 0.000000 C12H8ClNO2 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 0 225.5868999999999 AuxInfo=1/0/N:12,13,15,14,10,11,16,9,5,6,7,8,1,4,2,3/E:(1,2)(5,6)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24ClO1O1NC3C3C3C3CC3C3C3C3C2C2CHHHHHHHH/rB:;;;;s5;s2s4s5;s3s4s6;s4;s5;s6;s10;s11s12;s9;s14;s1s15;s9;s9;s10;s11;s12;s13;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9026747 0.1986425 0.1888832 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= 6786 NPrTT= 34812 LenC2= 5897 LenP2D= 19672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.96D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 171 172 172 172 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1126.08382584359 -1125.82866314952 0.255162694062 -1126.28653951019 -0.457876360668 -1126.34281237298 -0.056272862786 -1126.35346050510 -0.010648132120 -1126.35966423402 -0.006203728925 -1126.36074791851 -0.001083684482 -1126.36079430959 -0.000046391084 -1126.36080070315 -0.000006393556 -1126.36080202218 -0.000001319038 -1126.36074401795 0.000058004234 -1126.36074379077 0.000000227176 -1126.36074409701 -0.000000306238 -1126.36074423628 -0.000000139268 -1126.36074428327 -0.000000046993 -1126.36074428467 -0.000000001396 -1126.36074428478 -0.000000000109 -1126.36074428484 -0.000000000061 -1126.36074428481 0.000000000032 -1126.36074428 19 1.121809970761e+03 -4.715470034473e+03 1.432753837978e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 939524096 MDV= 794552713 LenX= 794552713 LenY= 794518416 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021791. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.92D-15 1.33D-09 XBig12= 4.42D+02 1.16D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.92D-15 1.33D-09 XBig12= 2.39D+02 2.82D+00. 72 vectors produced by pass 2 Test12= 9.92D-15 1.33D-09 XBig12= 1.10D+00 1.21D-01. 72 vectors produced by pass 3 Test12= 9.92D-15 1.33D-09 XBig12= 1.08D-03 4.76D-03. 62 vectors produced by pass 4 Test12= 9.92D-15 1.33D-09 XBig12= 2.30D-07 4.76D-05. 12 vectors produced by pass 5 Test12= 9.92D-15 1.33D-09 XBig12= 1.75D-11 4.55D-07. 3 vectors produced by pass 6 Test12= 9.92D-15 1.33D-09 XBig12= 2.31D-15 4.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 365 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.049 1.732 149.914 17.283 -7.987 102.069 330.665 -1.871 375.689 34.986 -38.163 191.718 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1148.200S Tue Jan 9 23:25:16 2018 -100.68711 -18.78057 -18.77983 -14.06932 -10.03808 -10.03755 -9.98327 -9.98298 -9.95021 -9.94991 -9.94524 -9.94516 -9.94385 -9.94354 -9.93362 -9.93180 -9.16550 -6.99179 -6.97749 -6.97728 -0.99767 -0.97975 -0.89890 -0.81947 -0.77611 -0.75676 -0.71730 -0.71109 -0.67911 -0.63104 -0.62890 -0.59171 -0.57184 -0.53410 -0.48680 -0.48313 -0.46876 -0.44810 -0.44288 -0.42797 -0.42153 -0.41930 -0.41152 -0.40773 -0.39503 -0.38302 -0.37757 -0.36573 -0.35396 -0.34928 -0.34138 -0.26940 -0.26536 -0.26367 -0.26116 -0.25476 -0.25273 -0.24600 -0.24357 -0.23406 -0.13102 -0.08626 -0.06843 -0.02948 -0.01572 0.00589 0.03562 0.07265 0.08095 0.09088 0.10083 0.10271 0.11519 0.11893 0.12279 0.12872 0.14361 0.14604 0.15795 0.16265 0.17988 0.19000 0.19223 0.20353 0.21182 0.22358 0.23099 0.23797 0.24473 0.24873 0.25792 0.25882 0.26505 0.28329 0.29364 0.29477 0.30500 0.30779 0.32162 0.32650 0.33057 0.33807 0.34372 0.35415 0.36107 0.36532 0.39008 0.39833 0.41933 0.42168 0.42598 0.42756 0.43767 0.45618 0.46540 0.46966 0.49919 0.52016 0.52689 0.54329 0.56152 0.58324 0.59151 0.59279 0.62050 0.62315 0.64895 0.65625 0.66094 0.70949 0.71502 0.73634 0.74316 0.76591 0.77681 0.78990 0.81340 0.82573 0.85177 0.88069 0.88995 0.89435 0.90239 0.92314 0.95322 0.96713 0.98300 0.98657 1.02219 1.05676 1.06764 1.07873 1.09884 1.12487 1.15148 1.16466 1.18218 1.20100 1.23406 1.28666 1.43040 1.44221 1.65436 1.71110 5.90161 5.90866 5.91929 8.66296 22.22942 22.33260 22.45790 22.52537 22.53886 22.55073 22.55611 22.60153 22.65454 22.66193 22.75959 22.82163 31.47445 41.51786 41.54069 217.53820 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 Cl O O N C C C C C C C C C C C C H H H H H H H H -0.060588 -0.193411 -0.194793 -0.222864 0.178722 0.177166 0.108448 0.113155 -0.456677 -0.348807 -0.349915 -0.209966 -0.209552 0.127805 0.083037 -0.682731 0.270278 0.269120 0.271355 0.270493 0.240924 0.240604 0.288186 0.290010 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 Cl O O N C C C C C C C C C C C C -0.060588 -0.193411 -0.194793 -0.222864 0.178722 0.177166 0.108448 0.113155 0.082721 -0.077452 -0.079421 0.030958 0.031052 0.127805 0.083037 -0.104535 0.00000 -1.59833897e+00 5.40891165e-01 -4.35849979e-01 2.00048844e+02 1.73246942e+00 1.49913745e+02 1.72831480e+01 -7.98669974e+00 1.02068502e+02 -0.0026 -0.0020 -0.0015 3.2307 4.8059 6.9543 10.9752 18.7903 39.0925 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 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 10.7277 18.7499 39.0792 83.7092 110.3718 138.2976 165.2883 207.2757 215.9585 243.7340 256.6290 308.6991 329.9183 388.2616 409.9408 430.2564 455.4108 522.7750 550.8678 607.7716 627.9089 659.1575 677.5864 697.0819 715.5501 776.6747 785.7512 799.9763 825.6283 894.0323 907.4633 925.3547 946.0655 975.7560 1007.7549 1015.5097 1071.4116 1091.4335 1144.1394 1166.7329 1171.5058 1183.8321 1206.7219 1246.2736 1283.7923 1304.5975 1322.2651 1364.6789 1416.0980 1430.3195 1439.2694 1454.1340 1454.4488 1614.0567 1618.6468 1634.5320 1680.8859 2282.8988 3001.7610 3053.0243 3057.1974 3125.0305 3140.8835 3154.3119 3165.8949 3175.6560 8.0984 8.0868 4.0536 10.2625 5.7560 4.9993 8.1040 4.8296 3.2758 7.7982 3.2377 5.7674 7.6027 6.3901 3.2747 8.4579 4.8587 7.2126 8.8376 9.3305 7.4443 4.8173 6.3441 5.2004 3.4655 3.0882 5.3075 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