Gaussian 09 GINC-KIMIK2031 CBGUSER 000235679 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 186.16679999999997 0 1 AuxInfo=1/0/N:12,11,13,10,9,7,8,6,5,4,2,3,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s5;s8s9;s6;s8;s4;s9;s7;s10;s11;s11;s11;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9932.inp" -scrdir="/scratch/" chk=000235679.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 000235679 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 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 2 3 4 5 13 20 6 9 7 11 8 15 10 12 10 14 16 17 18 19 21 22 23 24 25 26 1.4543 1.4544 1.7299 1.7152 1.482 1.0283 1.4046 1.4056 1.4073 1.4886 1.3976 1.0878 1.4112 1.4921 1.3879 1.099 1.0872 1.0968 1.1033 1.1105 1.0982 1.1012 1.1001 1.1023 1.1059 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 13 1 1 6 5 5 7 6 6 8 7 7 10 5 5 10 8 8 9 6 6 6 17 17 18 8 8 8 21 21 22 4 4 4 24 24 25 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 13 20 20 6 9 9 7 11 11 8 15 15 10 12 12 10 14 14 9 16 16 17 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 119.0444 108.2126 108.6567 103.6687 111.6081 104.5237 115.6116 115.8045 111.4485 122.2997 118.0355 119.6602 119.3748 121.2146 119.4102 120.6808 119.3925 119.9265 119.6591 120.8131 119.5272 120.9204 119.3883 119.6907 119.7036 119.9955 120.3001 113.4199 111.3275 111.9746 107.0584 106.5497 106.0674 113.0938 110.9821 111.5483 106.9509 107.0251 106.9067 110.1911 113.5976 109.6321 108.1772 107.016 107.9923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 20 20 20 1 1 9 9 1 1 6 6 5 5 11 11 5 5 5 7 7 7 6 6 15 15 7 7 12 12 7 7 7 10 10 10 5 5 14 14 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 13 13 13 13 13 13 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 10 10 10 10 13 20 13 20 13 20 6 9 6 9 6 9 24 25 26 24 25 26 7 11 7 11 10 14 10 14 8 15 8 15 17 18 19 17 18 19 10 12 10 12 9 16 9 16 21 22 23 21 22 23 8 16 8 16 -29.6532 103.363 -156.9544 -23.9382 86.0127 -140.9711 -176.7287 2.4851 -43.5024 135.7114 67.9156 -112.8706 175.8972 54.3392 -66.5719 40.9073 -80.6507 158.4382 179.6152 -0.6197 0.4138 -179.8211 -179.6054 0.1083 -0.3702 179.3436 -0.2482 179.9308 179.9824 0.1615 170.0452 -69.1375 49.4132 -10.1899 110.6274 -130.8218 0.0308 -179.6833 179.8508 0.1367 0.0191 -179.6739 179.737 0.0439 -5.7098 114.4882 -126.4134 174.5757 -65.2263 53.8721 0.1515 179.8435 -179.5614 0.1307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 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 26 26 26 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= 5886 NPrTT= 29231 LenC2= 5519 LenP2D= 18397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.53D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00393 0.00865 0.00891 0.01475 0.01554 0.01652 0.01825 0.01851 0.02013 0.02055 0.02073 0.02102 0.02148 0.02229 0.06934 0.07165 0.07276 0.07301 0.07442 0.07622 0.09915 0.10654 0.10910 0.12564 0.13287 0.15765 0.15919 0.15996 0.15999 0.16000 0.16001 0.16002 0.16007 0.16017 0.16134 0.16642 0.16916 0.18747 0.21945 0.22857 0.23542 0.24480 0.24997 0.25122 0.25932 0.26719 0.28876 0.31891 0.32592 0.33106 0.33256 0.33349 0.33447 0.33493 0.33585 0.33700 0.33810 0.33901 0.34092 0.34893 0.35089 0.35356 0.41361 0.41533 0.43148 0.44787 0.45358 0.45994 0.48039 0.57854 0.93885 RFO step: Lambda=-1.09589095D-07. 1 2 3 0.00149902 0.00000297 0.00000000 0.00000287 0.00000008 0.00000008 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 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 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 3.09028 3.07933 3.56558 3.57255 2.81097 1.96534 2.67293 2.65563 2.68436 2.86224 2.67890 2.07263 2.68259 2.86822 2.66216 2.06952 2.07108 2.08279 2.08879 2.08680 2.08422 2.09073 2.08904 2.08820 2.09282 2.08378 2.09853 1.92935 1.86258 1.81515 1.95722 1.77424 1.96032 1.79018 1.96968 2.11009 2.00508 2.16753 2.01250 2.15906 2.11162 2.14548 2.05836 2.07935 2.07167 2.10952 2.10195 2.06717 2.08566 2.13034 2.10198 2.09380 2.08740 1.93247 1.92730 1.93743 1.90183 1.90329 1.85973 1.95076 1.93609 1.94172 1.87952 1.88421 1.86813 1.86666 1.99602 1.90702 1.90757 1.88269 1.90068 -0.44257 1.67704 -2.71790 -0.59829 1.52992 -2.63366 -3.11120 -0.00140 -0.77910 2.33070 1.14995 -2.02345 3.07215 0.95770 -1.17756 1.05873 -1.05571 3.09221 3.11687 -0.03016 0.01016 -3.13688 -3.11887 0.01624 -0.01026 3.12485 -0.00553 3.13798 3.14135 0.00167 -3.11549 -1.00752 1.05110 0.02036 2.12833 -2.09623 0.00135 -3.13022 3.14101 0.00944 -0.00112 -3.13912 3.13049 -0.00752 -0.11460 1.98330 -2.22238 3.03719 -1.14809 0.92942 0.00529 -3.13987 -3.12964 0.00838 0.00008 0.00010 -0.00014 -0.00010 0.00006 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00011 0.00009 -0.00037 0.00009 0.00060 0.00007 -0.00001 0.00004 0.00005 -0.00012 -0.00003 0.00001 0.00004 0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00001 0.00005 0.00002 0.00002 0.00001 -0.00006 -0.00007 -0.00007 0.00000 0.00010 -0.00002 -0.00013 -0.00007 0.00016 0.00015 -0.00004 -0.00022 -0.00006 0.00003 0.00002 -0.00003 0.00001 0.00002 0.00003 -0.00005 0.00002 -0.00002 0.00007 -0.00006 -0.00002 -0.00003 0.00005 0.00002 -0.00007 0.00005 0.00001 0.00019 0.00001 0.00000 -0.00013 -0.00009 0.00003 -0.00001 0.00003 -0.00004 0.00000 -0.00001 -0.00030 -0.00030 -0.00012 0.00031 0.00026 0.00017 0.00014 -0.00008 0.00017 -0.00005 0.00023 0.00001 -0.00001 -0.00020 -0.00009 -0.00027 -0.00018 -0.00036 -0.00064 -0.00063 -0.00056 -0.00055 -0.00053 -0.00046 -0.00020 -0.00007 0.00001 0.00014 0.00029 0.00019 0.00009 -0.00001 -0.00009 -0.00010 -0.00022 -0.00023 0.00330 0.00343 0.00345 0.00344 0.00357 0.00359 0.00007 0.00013 0.00008 0.00015 0.00003 -0.00002 -0.00003 -0.00008 -0.00089 -0.00093 -0.00094 -0.00083 -0.00087 -0.00087 -0.00011 -0.00005 0.00000 0.00005 0.00003 0.00005 -0.00051 -0.00021 -0.00017 -0.00005 0.00003 -0.00001 -0.00002 0.00007 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00003 -0.00004 -0.00007 0.00007 -0.00007 0.00009 0.00004 0.00022 0.00010 0.00006 -0.00002 -0.00004 0.00002 0.00004 -0.00006 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00003 -0.00003 -0.00001 -0.00006 0.00003 -0.00002 0.00010 -0.00002 -0.00002 -0.00001 0.00000 0.00003 0.00001 0.00004 0.00000 -0.00002 0.00003 -0.00004 0.00000 -0.00015 0.00013 -0.00021 0.00006 -0.00020 0.00008 -0.00011 -0.00011 -0.00017 -0.00018 -0.00008 -0.00008 0.00050 0.00044 0.00046 0.00013 0.00007 0.00009 0.00015 0.00009 0.00015 0.00009 -0.00022 0.00008 -0.00022 0.00008 -0.00008 -0.00011 -0.00002 -0.00005 0.00108 0.00108 0.00116 0.00101 0.00102 0.00109 0.00007 0.00000 0.00011 0.00003 -0.00013 -0.00013 -0.00006 -0.00005 -0.00069 -0.00071 -0.00071 -0.00077 -0.00079 -0.00079 0.00020 0.00019 -0.00010 -0.00011 0.00014 0.00014 -0.00088 -0.00012 0.00043 0.00002 0.00002 0.00004 0.00003 -0.00005 -0.00003 0.00001 0.00005 0.00000 -0.00004 0.00001 0.00001 0.00002 -0.00003 0.00004 0.00001 0.00002 -0.00001 -0.00007 -0.00007 -0.00004 0.00003 0.00006 -0.00009 -0.00006 -0.00014 0.00025 0.00019 0.00018 -0.00012 0.00000 0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00002 -0.00005 0.00003 -0.00002 0.00005 -0.00003 0.00001 -0.00005 0.00004 0.00001 -0.00003 0.00002 -0.00002 0.00018 -0.00005 0.00003 -0.00014 0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00003 0.00000 -0.00026 -0.00030 -0.00014 0.00033 0.00022 0.00017 -0.00001 0.00005 -0.00005 0.00001 0.00003 0.00010 -0.00011 -0.00031 -0.00026 -0.00045 -0.00025 -0.00045 -0.00014 -0.00019 -0.00009 -0.00042 -0.00046 -0.00037 -0.00005 0.00002 0.00016 0.00023 0.00007 0.00027 -0.00013 0.00007 -0.00017 -0.00021 -0.00023 -0.00028 0.00438 0.00452 0.00461 0.00445 0.00459 0.00468 0.00014 0.00013 0.00019 0.00018 -0.00010 -0.00015 -0.00009 -0.00013 -0.00159 -0.00165 -0.00165 -0.00160 -0.00166 -0.00166 0.00010 0.00014 -0.00010 -0.00006 3.09042 3.07947 3.56470 3.57243 2.81140 1.96536 2.67295 2.65566 2.68439 2.86220 2.67887 2.07264 2.68264 2.86822 2.66212 2.06952 2.07109 2.08282 2.08876 2.08684 2.08424 2.09075 2.08903 2.08813 2.09275 2.08374 2.09856 1.92941 1.86249 1.81510 1.95708 1.77449 1.96051 1.79036 1.96955 2.11010 2.00509 2.16752 2.01248 2.15910 2.11158 2.14550 2.05831 2.07938 2.07165 2.10957 2.10192 2.06719 2.08560 2.13038 2.10199 2.09377 2.08743 1.93245 1.92749 1.93738 1.90186 1.90315 1.85974 1.95077 1.93606 1.94174 1.87949 1.88424 1.86813 1.86640 1.99572 1.90688 1.90791 1.88291 1.90085 -0.44258 1.67709 -2.71795 -0.59828 1.52995 -2.63356 -3.11131 -0.00171 -0.77936 2.33024 1.14969 -2.02389 3.07200 0.95751 -1.17765 1.05831 -1.05618 3.09185 3.11682 -0.03015 0.01032 -3.13665 -3.11880 0.01651 -0.01039 3.12491 -0.00569 3.13776 3.14112 0.00139 -3.11111 -1.00300 1.05571 0.02481 2.13292 -2.09155 0.00149 -3.13009 3.14120 0.00962 -0.00122 -3.13927 3.13040 -0.00765 -0.11619 1.98166 -2.22402 3.03559 -1.14975 0.92776 0.00539 -3.13973 -3.12975 0.00831 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000021 0.008288 0.001499 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.807454e-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 1 1 1 1 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 2 3 4 5 13 20 6 9 7 11 8 15 10 12 10 14 16 17 18 19 21 22 23 24 25 26 1.6353 1.6295 1.8868 1.8905 1.4875 1.04 1.4145 1.4053 1.4205 1.5146 1.4176 1.0968 1.4196 1.5178 1.4088 1.0951 1.096 1.1022 1.1053 1.1043 1.1029 1.1064 1.1055 1.105 1.1075 1.1027 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 2 2 2 3 3 4 1 1 13 1 1 6 5 5 7 6 6 8 7 7 10 5 5 10 8 8 9 6 6 6 17 17 18 8 8 8 21 21 22 4 4 4 24 24 25 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 13 20 20 6 9 9 7 11 11 8 15 15 10 12 12 10 14 14 9 16 16 17 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 120.2368 110.5436 106.7178 104.0007 112.1407 101.6565 112.318 102.5699 112.8541 120.8994 114.8828 124.1905 115.3075 123.7051 120.9867 122.9267 117.9353 119.1379 118.698 120.8667 120.4328 118.4404 119.4993 122.0593 120.4344 119.9659 119.5994 110.7223 110.4264 111.0066 108.9669 109.0508 106.5549 111.7704 110.9299 111.2523 107.6887 107.9574 107.0359 106.9518 114.3634 109.264 109.2958 107.8702 108.9011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 20 20 20 1 1 9 9 1 1 6 6 5 5 11 11 5 5 5 7 7 7 6 6 15 15 7 7 12 12 7 7 7 10 10 10 5 5 14 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 13 13 13 13 13 13 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 10 10 10 13 20 13 20 13 20 6 9 6 9 6 9 24 25 26 24 25 26 7 11 7 11 10 14 10 14 8 15 8 15 17 18 19 17 18 19 10 12 10 12 9 16 9 16 21 22 23 21 22 23 8 16 8 -25.3573 96.0874 -155.7243 -34.2796 87.6578 -150.8975 -178.2586 -0.0805 -44.639 133.539 65.887 -115.9349 176.0209 54.8723 -67.469 60.6608 -60.4879 177.1708 178.5838 -1.7282 0.582 -179.73 -178.6981 0.9306 -0.5881 179.0406 -0.3166 179.7929 179.9861 0.0956 -178.5045 -57.7266 60.2238 1.1666 121.9444 -120.1052 0.0771 -179.3482 179.9664 0.5411 -0.064 -179.8586 179.3639 -0.4307 -6.5664 113.6349 -127.3327 174.0183 -65.7805 53.2519 0.3032 -179.9014 -179.3154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.16679999999997 AuxInfo=1/0/N:12,11,13,10,9,7,8,6,5,4,2,3,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s5;s8s9;s6;s8;s4;s9;s7;s10;s11;s11;s11;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.454261 0.000000 1.454396 2.506756 0.000000 1.729946 2.584604 2.509400 0.000000 1.715160 2.579241 2.625698 2.724461 0.000000 2.736661 3.894194 3.149104 3.335625 1.404606 0.000000 4.028658 5.001435 4.504288 4.604628 2.427468 1.407292 0.000000 4.523626 5.142802 5.255471 5.253488 2.809490 2.437380 1.397576 0.000000 2.680281 2.844922 3.774381 3.721976 1.405634 2.429562 2.790513 2.420475 0.000000 3.983663 4.227950 4.953394 4.884432 2.430390 2.814025 2.428312 1.411223 1.387856 0.000000 3.097633 4.507858 2.953634 3.306958 2.521117 1.488598 2.500765 3.791307 3.803837 4.302491 0.000000 6.015353 6.582910 6.712953 6.690478 4.301575 3.808336 2.513190 1.492140 3.781858 2.508706 5.012686 0.000000 2.721332 2.909772 3.824419 1.482030 3.475364 4.271643 5.328911 5.697185 4.021752 5.124117 4.536473 7.050441 0.000000 2.806781 2.384902 4.012784 3.903039 2.167877 3.422534 3.889475 3.417479 1.098984 2.155194 4.686406 4.662460 3.956697 0.000000 4.895596 5.985112 5.181424 5.318157 3.410930 2.160195 1.087803 2.157183 3.878314 3.415720 2.694858 2.725734 6.114225 4.977269 0.000000 4.831922 4.812679 5.866331 5.747509 3.415783 3.901215 3.413441 2.169707 2.151906 1.087201 5.389667 2.713684 5.798341 2.480780 4.314400 0.000000 4.181341 5.578275 3.923183 4.349642 3.445745 2.171815 2.632200 4.025588 4.597225 4.834620 1.096801 5.002554 5.540903 5.566434 2.366696 5.900958 0.000000 3.163017 4.576313 3.166258 2.770469 2.910802 2.151233 3.179311 4.401439 4.212931 4.818203 1.103286 5.627588 3.937825 5.002657 3.367964 5.886274 1.769226 0.000000 2.888556 4.292316 2.242737 3.361972 2.796731 2.164793 3.308956 4.502417 4.140985 4.835550 1.110511 5.776938 4.763251 4.881644 3.569034 5.902383 1.769210 1.768806 0.000000 2.366151 3.206889 2.611379 1.028255 3.577947 4.026217 5.352607 6.137661 4.677288 5.849058 3.640544 7.572626 2.090023 4.845394 5.958424 6.739697 4.615319 2.986147 3.502098 0.000000 6.543583 7.289208 7.105045 7.090140 4.845055 4.052038 2.647911 2.172127 4.590046 3.443013 5.007131 1.098235 7.550593 5.558421 2.399687 3.786097 4.764591 5.615056 5.838598 7.898577 0.000000 6.479893 6.936314 7.097053 7.372896 4.802990 4.424339 3.208269 2.148424 4.154820 2.858892 5.646293 1.101159 7.781186 4.928270 3.435154 2.828459 5.628943 6.385203 6.269674 8.253221 1.767438 0.000000 6.492427 6.931330 7.361901 7.022980 4.813378 4.483356 3.281595 2.154664 4.113942 2.791084 5.735052 1.100122 7.160585 4.863769 3.549907 2.699197 5.796992 6.202837 6.565100 7.955931 1.767451 1.768448 0.000000 3.679286 3.967337 4.600065 2.130560 4.406883 4.997639 6.016929 6.476019 5.020879 6.029432 5.052948 7.768365 1.102331 5.018372 6.686809 6.710421 5.972055 4.258396 5.333163 2.345323 8.176927 8.579710 7.827949 0.000000 2.959668 2.610230 4.066567 2.175215 3.964198 4.991401 6.067000 6.293908 4.308165 5.510332 5.352479 7.661856 1.105880 3.957832 6.938476 6.061030 6.406232 4.864490 5.431078 2.630805 8.268830 8.297831 7.749231 1.788487 0.000000 2.998302 3.151149 4.295989 2.125085 3.193606 3.974392 4.801531 4.982377 3.461611 4.383434 4.530091 6.245784 1.104414 3.453577 5.621109 4.980733 5.475638 4.025655 4.961012 2.969602 6.787560 7.011170 6.242518 1.774091 1.788078 0.000000 1.3250694 0.4744662 0.4300928 -9.93698 -9.93284 -9.92904 -9.92660 -9.91578 -9.91506 -9.90197 -9.88632 -7.92707 -5.94677 -5.94413 -5.94258 -1.08526 -0.95897 -0.84367 -0.81570 -0.74987 -0.71825 -0.68014 -0.63793 -0.63515 -0.59149 -0.56187 -0.53631 -0.50758 -0.46022 -0.45286 -0.43390 -0.42269 -0.40793 -0.39588 -0.39186 -0.38413 -0.38192 -0.37402 -0.36037 -0.35855 -0.34472 -0.32739 -0.32314 -0.31504 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74090 1.22758 0.97499 1.00608 1.15159 0.39666 1.80071 1.80053 1.79814 0.20800 0.20692 0.20898 0.76185 0.76194 0.72249 0.46864 0.20131 0.44611 1.13252 0.85906 0.95571 1.01789 1.22535 0.99051 1.19823 0.45242 0.28170 0.44416 1.13252 0.85908 0.95439 1.02458 1.20885 1.07798 1.12686 0.45020 0.35263 0.38782 1.15937 0.83098 0.82802 0.79457 1.09627 1.02958 0.92798 0.40328 0.30091 0.20676 1.17415 0.81380 0.74032 0.57459 0.85058 0.95647 0.89157 -0.05687 0.10649 0.24474 1.17440 0.81384 0.76420 0.34760 0.92900 0.91486 0.73778 -0.19258 -0.18071 0.14917 1.17435 0.81394 0.75145 0.55730 0.91623 0.93453 0.78590 0.19023 0.24683 0.24984 1.17442 0.81397 0.76581 0.35565 0.91745 0.92861 0.73479 -0.12557 -0.26344 0.18890 1.17437 0.81397 0.75473 0.54204 0.93798 0.93989 0.74191 -0.03250 0.15213 0.22246 1.17433 0.81404 0.74961 0.54911 0.92255 0.93192 0.78420 0.07592 0.13252 0.23850 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AuxInfo=1/0/N:12,11,13,10,9,7,8,6,5,4,2,3,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s5;s8s9;s6;s8;s4;s9;s7;s10;s11;s11;s11;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.635305 0.000000 1.629511 2.830783 0.000000 1.886824 2.898255 2.775448 0.000000 1.890514 2.833177 2.924278 2.928404 0.000000 2.884638 4.154199 3.403483 3.470434 1.414453 0.000000 4.171437 5.218343 4.757000 4.745214 2.395058 1.420502 0.000000 4.684879 5.333378 5.531949 5.439106 2.797133 2.493320 1.417615 0.000000 2.790093 2.966562 4.017362 3.911210 1.405297 2.491893 2.814047 2.454745 0.000000 4.119471 4.362839 5.212651 5.078370 2.417666 2.871903 2.440793 1.419564 1.408755 0.000000 3.246344 4.811546 3.185328 3.401908 2.583115 1.514634 2.554865 3.875310 3.890780 4.386419 0.000000 6.202229 6.789191 7.005732 6.896358 4.314895 3.877784 2.553648 1.517797 3.845572 2.549824 5.105145 0.000000 2.811474 3.095826 4.057023 1.487499 3.625342 4.379912 5.441407 5.852490 4.172763 5.287666 4.621321 7.233168 0.000000 2.844037 2.390807 4.188663 4.062359 2.165605 3.465815 3.908565 3.459878 1.095143 2.195846 4.748619 4.743163 4.092153 0.000000 5.045171 6.222273 5.428356 5.444612 3.390932 2.163451 1.096786 2.174097 3.910830 3.433418 2.734038 2.752058 6.218946 5.005316 0.000000 4.959384 4.901849 6.118682 5.947269 3.413380 3.967865 3.437931 2.184149 2.170474 1.095970 5.482385 2.759284 5.970354 2.531521 4.343618 0.000000 4.343048 5.889041 4.212402 4.383466 3.479372 2.165702 2.642669 4.059625 4.657533 4.876993 1.102166 5.035885 5.538337 5.611825 2.356587 5.952253 0.000000 3.131286 4.712074 3.211092 2.680540 2.892541 2.164368 3.288887 4.522577 4.232386 4.888076 1.105340 5.791948 3.894420 4.970109 3.515690 5.964329 1.796795 0.000000 3.145908 4.720630 2.552606 3.627249 2.916795 2.170884 3.283954 4.521712 4.250169 4.896998 1.104289 5.780911 5.006075 4.988718 3.500331 5.972677 1.796877 1.771107 0.000000 2.344323 3.305310 2.676747 1.040013 3.737453 4.198724 5.550333 6.342646 4.790751 6.007105 3.834494 7.813169 2.120367 4.880514 6.179474 6.888891 4.796467 3.056368 3.829061 0.000000 6.707370 7.494529 7.369181 7.249839 4.831721 4.083453 2.664203 2.182177 4.635095 3.470124 5.059778 1.102924 7.691066 5.618020 2.401447 3.827641 4.753842 5.770221 5.786320 8.125620 0.000000 6.660174 7.132967 7.366037 7.589496 4.819190 4.492529 3.244691 2.174280 4.222659 2.907922 5.734643 1.106367 7.975134 5.019056 3.457094 2.888890 5.690130 6.527811 6.255348 8.472996 1.783821 0.000000 6.682554 7.117518 7.671638 7.234769 4.831787 4.561008 3.326110 2.177649 4.176752 2.829722 5.837068 1.105470 7.353594 4.949222 3.584476 2.738422 5.813198 6.383636 6.598041 8.210446 1.786146 1.778413 0.000000 3.771844 4.165776 4.822550 2.095771 4.537738 5.078714 6.104394 6.609023 5.159565 6.176849 5.106586 7.926779 1.105028 5.150832 6.762345 6.871101 5.914527 4.212526 5.554772 2.437854 8.288595 8.749302 8.001827 0.000000 3.019642 2.742046 4.262357 2.190501 4.127323 5.110330 6.188806 6.462569 4.473676 5.691818 5.445263 7.861534 1.107472 4.118737 7.052788 6.254699 6.432204 4.802418 5.686425 2.549140 8.425769 8.513898 7.957957 1.804542 0.000000 3.054749 3.264473 4.512350 2.123883 3.280628 4.044882 4.881941 5.110599 3.575096 4.520435 4.580412 6.408772 1.102689 3.557323 5.696304 5.131514 5.423941 3.985425 5.138848 3.013449 6.909852 7.184582 6.422191 1.784610 1.798220 0.000000 1.2042216 0.4410579 0.4023463 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= 161 161 161 162 162 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 29231 LenC2= 5475 LenP2D= 18087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.25D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -952.443042381511 -952.436862181905 0.006180199606 -952.813830770744 -0.376968588838 -952.888500529700 -0.074669758956 -952.980642412741 -0.092141883041 -952.984684130489 -0.004041717748 -952.986077682978 -0.001393552489 -952.986321987149 -0.000244304171 -952.986325702024 -0.000003714875 -952.986327206504 -0.000001504480 -952.986171205913 0.000156000591 -952.986171501722 -0.000000295810 -952.986171379454 0.000000122268 -952.986171546218 -0.000000166764 -952.986171549914 -0.000000003696 -952.986171550178 -0.000000000264 -952.986171550234 -0.000000000056 -952.986171550286 -0.000000000052 -952.986171550 18 9.508804202691e+02 -4.166837639380e+03 1.299281952835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41785897e+00 -2.05302473e-01 -1.49487286e+00 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 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.035670511 -0.031017328 -0.093279788 0.043569213 0.168857661 0.036532295 0.057145554 -0.128714622 0.108650256 0.015457297 -0.002464496 -0.051251627 -0.067476022 0.005511866 -0.009526059 0.001774167 -0.013452462 -0.000485279 0.005644865 0.003240658 0.001610688 -0.007050726 0.004820675 -0.001193406 0.013610218 0.016471639 0.002693667 -0.004043598 -0.003330993 -0.000192022 0.012184969 -0.019593223 0.003836025 -0.013263121 -0.000243615 -0.000995143 -0.006124315 0.004143551 -0.003114762 0.000579878 -0.002654678 -0.000236048 -0.001554753 -0.004524493 -0.000683232 -0.002620203 0.004769002 0.000285307 -0.006390355 -0.000483983 -0.001234052 0.002156306 0.001600172 -0.001784458 -0.002221713 0.002029588 -0.003684515 -0.003434915 -0.003491157 0.011759199 0.000177990 -0.003688704 -0.000622537 -0.001871935 0.001692380 0.002899894 -0.001012081 0.003162308 -0.002109783 -0.000203359 -0.003813415 0.000888248 0.000928574 0.000393290 0.001688130 -0.000291424 0.000780377 -0.000450999 0.168857661 0.032779641 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -953.057580430321 -953.057602105994 -0.000021675673 -953.057599821793 0.000002284200 -953.057602202840 -0.000002381047 -953.057602312785 -0.000000109944 -953.057602315450 -0.000000002666 -953.057602316710 -0.000000001260 -953.057602316805 -0.000000000095 -953.057602316824 -0.000000000018 -953.057602316799 0.000000000025 -953.057602317 10 9.492685321582e+02 -4.085366480482e+03 1.259904535090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.295882 -18.762660 -18.761516 -14.036737 -9.956129 -9.946221 -9.938122 -9.935690 -9.930552 -9.922422 -9.921602 -9.906825 -9.893943 -7.887084 -5.906850 -5.905386 -5.904174 -0.971180 -0.875666 -0.831304 -0.807788 -0.734264 -0.714056 -0.667202 -0.636338 -0.630160 -0.594569 -0.562123 -0.527700 -0.479428 -0.460145 -0.448452 -0.431673 -0.416175 -0.404288 -0.395036 -0.391925 -0.382782 -0.380884 -0.373237 -0.363891 -0.361245 -0.346911 -0.328194 -0.324192 -0.318704 -0.260924 -0.246443 -0.244871 -0.239349 -0.235035 -0.233505 -0.221476 -0.084658 -0.074813 -0.055132 -0.019445 0.001508 0.013718 0.057628 0.078903 0.085013 0.096104 0.102592 0.113870 0.128264 0.128930 0.138767 0.142185 0.156098 0.159130 0.161154 0.165628 0.173116 0.184352 0.185501 0.201217 0.225319 0.233084 0.242394 0.245807 0.252740 0.268458 0.275688 0.283002 0.295572 0.309881 0.321454 0.338304 0.350292 0.357564 0.359640 0.373511 0.374873 0.388731 0.396445 0.408270 0.412549 0.428342 0.440774 0.464956 0.473832 0.500968 0.509203 0.534264 0.539700 0.569688 0.584442 0.596507 0.609055 0.616932 0.639619 0.682170 0.697708 0.720826 0.729425 0.763270 0.773555 0.796798 0.806170 0.817604 0.841231 0.881647 0.891585 0.937674 0.951677 0.960413 0.976938 0.992298 1.004531 1.025937 1.039812 1.052934 1.070942 1.080521 1.090894 1.122283 1.143355 1.173592 1.199173 1.256032 1.277598 1.301345 1.308985 1.414004 1.425596 1.588025 5.077359 5.079331 5.149507 7.407067 22.279729 22.517517 22.525885 22.567433 22.615112 22.635198 22.659355 22.692065 22.777239 31.417509 41.433238 41.454037 191.650439 121.098128 29.118765 29.119128 22.048391 15.952685 15.955688 15.956458 15.958159 15.954104 15.954752 15.954084 15.955900 15.955174 18.407105 17.469458 17.475321 17.476704 2.553661 2.845993 1.974563 1.518392 1.619394 1.603576 2.014683 1.477164 1.564191 1.990430 1.456307 1.644462 1.443224 1.796895 1.348193 1.455046 1.612324 1.559584 1.546073 1.156368 1.365029 1.465417 1.109127 1.225428 1.155162 1.275298 1.446048 1.080288 1.396396 2.015262 1.648889 1.809047 2.027779 1.445358 2.260058 1.919151 3.093302 2.018396 1.409126 2.654773 2.792284 2.724678 1.271669 1.759945 1.071856 1.172733 1.370367 1.290672 1.256781 1.135841 1.127978 1.113728 1.020317 0.865813 1.115150 1.253929 1.089879 1.422665 1.068234 1.132293 1.220241 1.435246 1.319402 1.162317 1.216611 1.433676 1.451593 1.533283 1.582707 1.577282 2.241547 1.833394 2.239599 1.891444 1.500900 1.807114 1.727965 2.424384 1.731090 1.609395 2.159773 2.102434 2.240032 1.769189 2.329796 1.748325 2.194514 2.349460 2.159496 2.549243 2.515507 2.542982 3.381698 2.690845 2.264932 2.425805 2.394110 2.420289 2.163296 2.535219 2.570532 2.568970 2.612868 2.597488 2.738169 2.965674 2.944034 2.949082 3.058998 2.858728 2.952845 2.954006 2.916592 2.937500 3.032363 2.541886 2.753994 2.727120 2.818110 2.875664 2.684622 2.746614 2.836064 2.654349 3.421841 2.820721 2.897459 3.091301 4.655613 4.649177 13.832887 13.867202 13.874589 29.754073 57.409616 57.395065 57.412836 57.408652 57.396062 57.396479 57.389903 57.394564 57.385117 80.075087 105.855503 105.852209 495.417752 9.492685321582D+02 PT1734.900S 2017-12-15T17:40:48.000+01:00 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 S O O N C C C C C C C C C H H H H H H H H H H H H H 1.116578 -0.557544 -0.574909 -0.577721 -0.295832 0.542435 -0.620591 0.509410 -0.246988 -0.372722 -0.857218 -0.820784 -0.592278 0.289519 0.257530 0.249323 0.225201 0.262025 0.290661 0.339104 0.230940 0.240146 0.234863 0.229814 0.255921 0.243118 0.00000 -9.94622 -9.93812 -9.93569 -9.93055 -9.92242 -9.92160 -9.90682 -9.89394 -7.88708 -5.90685 -5.90539 -5.90417 -0.97118 -0.87567 -0.83130 -0.80779 -0.73426 -0.71406 -0.66720 -0.63634 -0.63016 -0.59457 -0.56212 -0.52770 -0.47943 -0.46015 -0.44845 -0.43167 -0.41618 -0.40429 -0.39504 -0.39193 -0.38278 -0.38088 -0.37324 -0.36389 -0.36124 -0.34691 -0.32819 -0.32419 -0.31870 -0.26092 -0.24644 -0.24487 -0.23935 -0.23504 -0.23351 -0.22148 -0.08466 -0.07481 -0.05513 -0.01944 0.00151 0.01372 0.05763 0.07890 0.08501 0.09610 0.10259 0.11387 0.12826 0.12893 0.13877 0.14219 0.15610 0.15913 0.16115 0.16563 0.17312 0.18435 0.18550 0.20122 0.22532 0.23308 0.24239 0.24581 0.25274 0.26846 0.27569 0.28300 0.29557 0.30988 0.32145 0.33830 0.35029 0.35756 0.35964 0.37351 0.37487 0.38873 0.39645 0.40827 0.41255 0.42834 0.44077 0.46496 0.47383 0.50097 0.50920 0.53426 0.53970 0.56969 0.58444 0.59651 0.60905 0.61693 0.63962 0.68217 0.69771 0.72083 0.72942 0.76327 0.77356 0.79680 0.80617 0.81760 0.84123 0.88165 0.89159 0.93767 0.95168 0.96041 0.97694 0.99230 1.00453 1.02594 1.03981 1.05293 1.07094 1.08052 1.09089 1.12228 1.14335 1.17359 1.19917 1.25603 1.27760 1.30135 1.30898 1.41400 1.42560 1.58802 5.07736 5.07933 5.14951 7.40707 22.27973 22.51752 22.52589 22.56743 22.61511 22.63520 22.65936 22.69206 22.77724 31.41751 41.43324 41.45404 191.65044 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.29588 -18.76266 -18.76152 -14.03674 -9.95613 -9.94622 -9.93812 -9.93569 -9.93055 -9.92242 -9.92160 -9.90682 -9.89394 -7.88708 -5.90685 -5.90539 -5.90417 -0.97118 -0.87567 -0.83130 -0.80779 -0.73426 -0.71406 -0.66720 -0.63634 -0.63016 -0.59457 -0.56212 -0.52770 -0.47943 -0.46015 -0.44845 -0.43167 -0.41618 -0.40429 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 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5.4469 -76.6835 -84.9953 -89.1675 -2.3737 -12.5224 -0.7252 6.9319 -1.3799 -5.5521 -2.3737 -12.5224 -0.7252 -52.9246 -9.2684 -2.1783 -33.3012 -3.3187 -36.3518 -4.9168 7.2620 -2.1985 -4.6487 -2479.9000 -783.2532 -484.6567 -66.9477 -60.8816 -53.3081 6.8744 7.7868 -0.6681 -592.0527 -531.6694 -228.0584 5.9167 3.0432 -0.7321 0 -953.0576023 4.043E-9 4.489E-5 5.153724,-1.0258995,-4.1278246,-1.7647993,-9.3101238,-0.5391371 C01 [X(C9H13N1O2S1)] -1.4372559 -0.183845 -1.5788743 @ -0.000100282 -0.000055462 -0.000237878 0.000016007 0.000082228 0.000011245 0.000028210 -0.000071977 0.000070248 -0.000036725 -0.000008341 0.000167354 0.000137110 0.000008232 0.000004921 -0.000012474 -0.000002730 0.000004197 -0.000001279 0.000010494 0.000015973 -0.000011502 -0.000021241 0.000000855 -0.000049269 0.000000635 0.000015599 0.000031226 0.000013123 -0.000005003 0.000005862 -0.000008390 -0.000012682 -0.000004129 0.000002262 -0.000003117 0.000030618 0.000087439 -0.000072729 0.000006449 0.000000479 -0.000001804 0.000002221 -0.000003990 -0.000002809 -0.000000512 0.000000892 0.000001222 -0.000002234 0.000000663 -0.000006503 0.000002897 0.000002826 0.000005350 -0.000007572 -0.000003070 0.000004239 -0.000001680 0.000003847 -0.000006486 0.000001438 -0.000000210 -0.000000899 -0.000000148 -0.000005373 0.000008688 0.000001086 0.000003732 0.000009798 -0.000019359 -0.000015825 0.000011046 -0.000011706 -0.000016801 0.000008375 -0.000004254 -0.000003444 0.000010800 186.16679999999997 AuxInfo=1/0/N:12,11,13,10,9,7,8,6,5,4,2,3,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s5;s8s9;s6;s8;s4;s9;s7;s10;s11;s11;s11;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000235679 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H13NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.16679999999997 0 1 AuxInfo=1/0/N:12,11,13,10,9,7,8,6,5,4,2,3,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s5;s8s9;s6;s8;s4;s9;s7;s10;s11;s11;s11;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8933.inp" -scrdir="/scratch/" chk=000235679-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000235679 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 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000290 0.000060 0.150106 0.033986 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.014161e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 923.1357862597 164 376 164 53 53 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 26 26 26 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 0 186.16679999999997 AuxInfo=1/0/N:12,11,13,10,9,7,8,6,5,4,2,3,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s5;s8s9;s6;s8;s4;s9;s7;s10;s11;s11;s11;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.635305 0.000000 1.629511 2.830782 0.000000 1.886824 2.898254 2.775448 0.000000 1.890514 2.833177 2.924278 2.928403 0.000000 2.884638 4.154199 3.403483 3.470434 1.414452 0.000000 4.171437 5.218344 4.757000 4.745214 2.395058 1.420503 0.000000 4.684880 5.333379 5.531949 5.439106 2.797133 2.493320 1.417614 0.000000 2.790093 2.966563 4.017363 3.911210 1.405298 2.491893 2.814047 2.454745 0.000000 4.119472 4.362839 5.212651 5.078370 2.417666 2.871903 2.440792 1.419564 1.408755 0.000000 3.246344 4.811546 3.185328 3.401908 2.583115 1.514634 2.554865 3.875310 3.890781 4.386419 0.000000 6.202229 6.789191 7.005733 6.896358 4.314896 3.877784 2.553648 1.517797 3.845572 2.549824 5.105145 0.000000 2.811474 3.095826 4.057023 1.487499 3.625341 4.379911 5.441407 5.852490 4.172763 5.287666 4.621321 7.233167 0.000000 2.844037 2.390807 4.188664 4.062359 2.165605 3.465815 3.908565 3.459879 1.095143 2.195847 4.748619 4.743163 4.092152 0.000000 5.045171 6.222272 5.428356 5.444611 3.390932 2.163451 1.096786 2.174096 3.910830 3.433417 2.734038 2.752058 6.218946 5.005316 0.000000 4.959384 4.901849 6.118682 5.947268 3.413381 3.967865 3.437931 2.184150 2.170473 1.095970 5.482385 2.759285 5.970353 2.531521 4.343618 0.000000 4.343047 5.889041 4.212402 4.383466 3.479372 2.165703 2.642670 4.059625 4.657534 4.876993 1.102166 5.035885 5.538337 5.611825 2.356587 5.952253 0.000000 3.131286 4.712074 3.211092 2.680540 2.892541 2.164368 3.288888 4.522577 4.232387 4.888076 1.105340 5.791948 3.894420 4.970110 3.515691 5.964330 1.796795 0.000000 3.145908 4.720630 2.552606 3.627250 2.916796 2.170884 3.283956 4.521713 4.250170 4.896998 1.104290 5.780911 5.006075 4.988719 3.500332 5.972677 1.796878 1.771107 0.000000 2.344323 3.305310 2.676748 1.040013 3.737453 4.198724 5.550333 6.342647 4.790752 6.007106 3.834495 7.813170 2.120367 4.880514 6.179474 6.888890 4.796467 3.056368 3.829061 0.000000 6.707371 7.494529 7.369182 7.249839 4.831722 4.083454 2.664203 2.182176 4.635095 3.470124 5.059778 1.102924 7.691066 5.618020 2.401447 3.827641 4.753843 5.770221 5.786321 8.125621 0.000000 6.660175 7.132968 7.366038 7.589497 4.819190 4.492530 3.244691 2.174280 4.222659 2.907922 5.734643 1.106368 7.975134 5.019056 3.457094 2.888890 5.690131 6.527812 6.255349 8.472997 1.783822 0.000000 6.682554 7.117518 7.671637 7.234768 4.831787 4.561008 3.326109 2.177648 4.176752 2.829722 5.837068 1.105470 7.353593 4.949222 3.584476 2.738423 5.813198 6.383636 6.598041 8.210446 1.786145 1.778413 0.000000 3.771844 4.165776 4.822551 2.095771 4.537738 5.078714 6.104395 6.609024 5.159565 6.176849 5.106587 7.926779 1.105029 5.150832 6.762346 6.871101 5.914526 4.212526 5.554772 2.437855 8.288596 8.749303 8.001827 0.000000 3.019642 2.742047 4.262357 2.190501 4.127323 5.110330 6.188806 6.462570 4.473676 5.691819 5.445264 7.861534 1.107472 4.118737 7.052788 6.254699 6.432204 4.802418 5.686425 2.549140 8.425769 8.513899 7.957957 1.804542 0.000000 3.054750 3.264473 4.512351 2.123884 3.280629 4.044882 4.881941 5.110600 3.575096 4.520436 4.580413 6.408772 1.102689 3.557323 5.696304 5.131514 5.423941 3.985426 5.138849 3.013449 6.909853 7.184583 6.422191 1.784610 1.798220 0.000000 C9H13NO2S 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 0 186.16679999999997 AuxInfo=1/0/N:12,11,13,10,9,7,8,6,5,4,2,3,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s5;s8s9;s6;s8;s4;s9;s7;s10;s11;s11;s11;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2042216 0.4410579 0.4023462 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= 5886 NPrTT= 29231 LenC2= 5475 LenP2D= 18087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.25D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -952.469559281945 -952.051743097102 0.417816184843 -952.458450288459 -0.406707191356 -952.064790138539 0.393660149919 -953.009893304297 -0.945103165758 -952.878713056318 0.131180247979 -953.039007233990 -0.160294177672 -953.056965387901 -0.017958153911 -953.057485291623 -0.000519903722 -953.057644886000 -0.000159594377 -953.057650520896 -0.000005634896 -953.057609992056 0.000040528840 -953.057609834579 0.000000157478 -953.057610173858 -0.000000339279 -953.057610274733 -0.000000100875 -953.057610352252 -0.000000077519 -953.057610359127 -0.000000006875 -953.057610360150 -0.000000001023 -953.057610360234 -0.000000000085 -953.057610360233 0.000000000002 -953.057610360244 -0.000000000011 -953.057610360 21 9.492685005386e+02 -4.085366496839e+03 1.259904599681e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790944. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.26D-15 1.23D-09 XBig12= 3.13D+02 6.70D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.26D-15 1.23D-09 XBig12= 2.20D+02 3.49D+00. 78 vectors produced by pass 2 Test12= 7.26D-15 1.23D-09 XBig12= 5.17D-01 9.85D-02. 78 vectors produced by pass 3 Test12= 7.26D-15 1.23D-09 XBig12= 2.69D-04 1.43D-03. 51 vectors produced by pass 4 Test12= 7.26D-15 1.23D-09 XBig12= 2.12D-08 1.30D-05. 6 vectors produced by pass 5 Test12= 7.26D-15 1.23D-09 XBig12= 1.19D-12 1.00D-07. 3 vectors produced by pass 6 Test12= 7.26D-15 1.23D-09 XBig12= 4.64D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 372 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.767 5.992 135.776 -0.866 3.255 97.883 296.521 14.542 325.309 -18.122 13.184 197.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1068.200S 2017-12-17T03:59:44.000+01:00 -88.29589 -18.76266 -18.76152 -14.03674 -9.95612 -9.94622 -9.93812 -9.93570 -9.93055 -9.92242 -9.92160 -9.90682 -9.89394 -7.88709 -5.90685 -5.90539 -5.90418 -0.97118 -0.87567 -0.83131 -0.80779 -0.73426 -0.71405 -0.66720 -0.63634 -0.63016 -0.59457 -0.56212 -0.52770 -0.47943 -0.46015 -0.44845 -0.43167 -0.41617 -0.40429 -0.39504 -0.39192 -0.38278 -0.38088 -0.37324 -0.36389 -0.36124 -0.34691 -0.32819 -0.32419 -0.31870 -0.26093 -0.24644 -0.24487 -0.23935 -0.23503 -0.23351 -0.22148 -0.08466 -0.07481 -0.05512 -0.01945 0.00151 0.01371 0.05763 0.07890 0.08502 0.09610 0.10259 0.11387 0.12827 0.12892 0.13877 0.14219 0.15611 0.15914 0.16115 0.16564 0.17312 0.18436 0.18550 0.20123 0.22532 0.23310 0.24241 0.24581 0.25275 0.26846 0.27569 0.28301 0.29559 0.30989 0.32146 0.33832 0.35030 0.35757 0.35967 0.37351 0.37487 0.38874 0.39642 0.40830 0.41254 0.42834 0.44077 0.46498 0.47383 0.50098 0.50920 0.53427 0.53972 0.56967 0.58445 0.59651 0.60905 0.61694 0.63962 0.68218 0.69771 0.72082 0.72943 0.76326 0.77355 0.79680 0.80616 0.81760 0.84123 0.88165 0.89159 0.93768 0.95167 0.96042 0.97694 0.99230 1.00454 1.02592 1.03982 1.05294 1.07095 1.08052 1.09090 1.12229 1.14335 1.17360 1.19919 1.25605 1.27759 1.30134 1.30899 1.41399 1.42559 1.58801 5.07736 5.07932 5.14951 7.40706 22.27973 22.51751 22.52589 22.56743 22.61511 22.63520 22.65936 22.69207 22.77724 31.41751 41.43324 41.45403 191.65044 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 S O O N C C C C C C C C C H H H H H H H H H H H H H 0.929823 -0.536792 -0.539896 -0.487452 -0.232722 0.505732 -0.593711 0.476818 -0.254692 -0.366145 -0.815822 -0.804672 -0.601924 0.301230 0.245731 0.244907 0.217772 0.271812 0.277148 0.317160 0.228845 0.239531 0.233264 0.239746 0.253511 0.250797 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O N C C C C C C C C C 0.929823 -0.536792 -0.539896 -0.170292 -0.232722 0.505732 -0.347980 0.476818 0.046537 -0.121238 -0.049090 -0.103032 0.142130 0.00000 -1.37443000e+00 6.67608778e-02 1.64282046e+00 1.76767015e+02 5.99174932e+00 1.35775690e+02 -8.65678403e-01 3.25530496e+00 9.78831912e+01 -17.0576 -9.2298 -5.1846 -0.0013 -0.0010 0.0007 3.6224 42.3151 61.1698 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 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 -16.3337 42.2794 61.1481 90.0203 117.8979 142.7638 160.8781 168.8239 194.6396 205.7115 231.3566 258.4795 284.5127 295.6164 319.1783 395.6058 401.9047 444.1004 452.6523 478.1908 537.2510 554.3086 580.3699 712.6799 718.2648 797.3429 822.7160 838.6654 894.2752 913.5144 929.2856 980.0413 988.4380 994.7669 1000.3075 1024.5614 1049.1968 1057.4331 1092.9751 1106.5938 1148.6409 1171.9764 1244.1924 1283.1528 1325.3760 1370.8798 1392.3803 1400.9326 1406.9656 1413.9877 1448.3855 1453.5719 1456.8648 1470.2631 1478.4996 1484.9248 1488.5716 1582.0837 1607.8581 2970.6901 2981.7037 2988.4254 3061.1912 3065.4255 3072.5053 3091.4314 3095.1420 3100.5491 3127.7421 3135.2014 3157.4181 3351.6134 1.0340 3.2777 3.9769 3.2878 1.1165 1.5686 2.1770 4.7796 3.1915 3.1345 5.7754 4.6301 3.4748 5.7571 4.5935 4.8441 6.3326 3.3585 3.4228 5.2113 5.3556 3.2411 5.2032 5.4238 3.3370 12.4495 1.3059 1.2911 1.2916 3.3503 8.8740 1.3220 1.4370 6.8998 3.3029 1.5088 1.5752 1.5594 1.3897 1.4654 1.3911 1.6404 2.4238 1.6339 1.1988 5.2775 2.2202 1.4314 1.2455 1.1337 1.0391 1.3007 1.5833 1.0486 1.1751 1.0993 1.1103 6.2224 6.4971 1.0351 1.0376 1.0367 1.0972 1.0992 1.0967 1.0991 1.1007 1.1006 1.0914 1.0888 1.0962 1.0747 0.0002 0.0035 0.0088 0.0157 0.0091 0.0188 0.0332 0.0803 0.0712 0.0782 0.1821 0.1823 0.1657 0.2964 0.2757 0.4467 0.6027 0.3903 0.4132 0.7021 0.9108 0.5867 1.0326 1.6231 1.0143 4.6633 0.5208 0.5350 0.6086 1.6473 4.5151 0.7481 0.8272 4.0228 1.9472 0.9332 1.0217 1.0274 0.9781 1.0573 1.0814 1.3275 2.2106 1.5850 1.2407 5.8436 2.5361 1.6552 1.4527 1.3355 1.2843 1.6192 1.9799 1.3355 1.5135 1.4282 1.4496 9.1763 9.8961 5.3822 5.4351 5.4548 6.0578 6.0856 6.1001 6.1887 6.2130 6.2341 6.2906 6.3054 6.4386 7.1130 0.5873 2.3909 1.1343 1.0413 1.3972 0.4104 2.0407 2.4197 1.2434 5.3437 9.2713 4.1136 1.5583 3.7533 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