Gaussian 09 GINC-KIMIK2020 CBGUSER 000281295 EM64L-G09RevD.01 23-Mar-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 224.19159999999988 0 1 AuxInfo=1/0/N:16,14,13,12,11,10,15,6,5,9,8,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:26SOO1O1C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s3s5;s2s7;s4s6;s8s9;s5;s6;s11;s12s13;s1s2;s1;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18220.inp" -scrdir="/scratch/" chk=000281295.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 000281295 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R27 1 1 2 2 3 4 5 5 5 6 6 7 8 9 10 11 11 12 12 13 13 14 15 15 16 16 16 15 16 8 15 7 9 6 7 11 9 12 8 10 10 17 13 18 14 19 14 20 21 22 23 24 25 26 1.7983 1.8014 1.3599 1.4592 1.2134 1.2133 1.4085 1.4872 1.4001 1.5077 1.3958 1.5179 1.3488 1.469 1.0945 1.4011 1.0942 1.4026 1.0954 1.3952 1.0904 1.091 1.1011 1.1048 1.098 1.0995 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 8 6 6 7 5 5 9 3 3 5 2 2 7 4 4 6 8 8 9 5 5 13 6 6 14 11 11 14 12 12 13 1 1 1 2 2 22 1 1 1 24 24 25 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 15 7 11 11 9 12 12 5 8 8 7 10 10 6 10 10 9 17 17 13 18 18 14 19 19 14 20 20 13 21 21 2 22 23 22 23 23 24 25 26 25 26 26 103.1733 120.6312 121.3137 119.8961 118.7902 121.1201 119.8223 119.0576 122.9676 121.1996 115.8327 121.7542 116.0825 122.1633 120.9665 122.646 116.3875 123.1533 121.1003 115.7458 120.0118 119.4869 120.5014 120.1078 119.2625 120.6296 120.0388 119.7355 120.2256 120.1232 119.6786 120.1983 98.4886 115.7335 110.7053 110.0244 110.3856 110.8518 111.6912 107.857 112.3919 107.7655 108.8294 108.1375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 16 16 16 15 15 15 15 15 8 8 8 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 9 9 3 3 5 5 2 2 7 7 4 4 6 6 5 5 18 18 6 6 19 19 11 11 20 20 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 16 16 16 8 8 15 15 15 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 2 22 23 24 25 26 7 10 1 22 23 9 12 9 12 3 8 3 8 13 18 13 18 4 10 4 10 14 19 14 19 2 10 2 10 9 17 9 17 8 17 8 17 14 20 14 20 13 21 13 21 12 21 12 21 78.4378 -38.7085 -165.9089 -56.1849 -174.4234 66.4686 -0.5857 179.4067 177.4564 -61.1017 61.5549 0.0335 -179.9695 179.9982 -0.0048 178.4833 -1.4141 -1.4817 178.6208 0.0453 -179.9564 -179.9892 0.0092 -178.7114 1.2857 1.2916 -178.7114 -0.0378 179.9547 179.9593 -0.0482 1.6454 -178.3465 -178.4552 1.5529 179.7658 0.0598 -0.2419 -179.9479 178.8102 -1.4693 -1.1868 178.5337 -0.0432 179.9546 179.9585 -0.0437 0.04 -179.9595 -179.9524 0.0482 0.0006 -179.9999 -179.9972 0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 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= 7260 NPrTT= 36950 LenC2= 6422 LenP2D= 21267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.19D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00347 0.00689 0.00787 0.00927 0.01115 0.01475 0.01618 0.01770 0.01869 0.01956 0.02079 0.02083 0.02090 0.02106 0.02113 0.02125 0.02176 0.02282 0.04316 0.08550 0.09625 0.09811 0.10166 0.11702 0.12172 0.14231 0.15683 0.16000 0.16000 0.16000 0.16000 0.16031 0.16227 0.19986 0.21999 0.22606 0.22899 0.23827 0.24471 0.24600 0.24990 0.25002 0.25056 0.25089 0.25500 0.27246 0.29337 0.30645 0.32887 0.33161 0.33537 0.33651 0.33899 0.34181 0.34192 0.34290 0.34330 0.34695 0.34758 0.34884 0.37320 0.39868 0.41595 0.44338 0.45327 0.45764 0.46011 0.49752 0.53673 0.64522 0.74164 0.98355 RFO step: Lambda=-8.26912835D-07. 1 2 3 0.00092704 0.00000243 0.00000000 0.00000251 0.00000136 0.00000136 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 3.49417 3.56309 2.61388 2.83766 2.40592 2.41367 2.69077 2.81811 2.67904 2.83773 2.66940 2.84962 2.61079 2.76635 2.06782 2.66417 2.06853 2.66820 2.06857 2.67811 2.06910 2.06961 2.07849 2.07701 2.07824 2.07967 2.08172 1.72860 2.16711 2.11638 2.09169 2.07511 2.09882 2.09139 2.09298 2.12446 2.11668 2.04204 2.13865 2.03506 2.10947 2.11495 2.11633 2.05189 2.14773 2.08918 2.04627 2.09515 2.06880 2.11923 2.09612 2.06208 2.12498 2.09500 2.09392 2.09426 2.09702 2.09347 2.09269 1.87609 1.94177 1.87985 1.90609 1.93016 1.92926 1.91086 1.85640 1.92616 1.91770 1.93553 1.91558 1.25057 -0.83549 -2.95238 -1.04998 -3.12115 1.08520 -0.01032 3.13414 3.10706 -1.06744 1.05934 0.00187 -3.14078 -3.14055 -0.00001 3.13632 -0.00658 -0.00446 3.13584 0.00037 -3.14149 3.14116 -0.00071 -3.13489 0.00297 0.00776 -3.13756 -0.00032 -3.14097 3.14022 -0.00043 0.00838 -3.13620 -3.13192 0.00669 3.13677 -0.00128 -0.00201 -3.14006 3.13494 -0.01011 -0.00292 3.13521 -0.00039 3.14089 3.14148 -0.00043 0.00030 -3.14081 3.14091 -0.00019 0.00006 3.14116 -3.14122 -0.00012 -0.00006 0.00006 0.00000 0.00008 0.00001 -0.00007 0.00003 0.00004 0.00003 0.00006 0.00003 0.00008 0.00002 0.00006 0.00002 0.00007 0.00000 0.00007 0.00000 0.00006 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00004 0.00005 -0.00005 0.00007 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00003 -0.00004 0.00003 0.00001 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00005 -0.00003 -0.00003 -0.00002 -0.00004 0.00003 -0.00005 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00010 0.00007 -0.00011 0.00006 0.00001 0.00000 0.00003 0.00002 0.00006 0.00003 -0.00001 -0.00004 0.00004 0.00002 0.00007 0.00005 0.00008 0.00011 -0.00009 -0.00006 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00046 0.00040 0.00014 0.00004 0.00053 0.00056 -0.00009 -0.00013 0.00008 -0.00035 0.00005 -0.00018 0.00009 -0.00021 0.00000 -0.00005 0.00000 -0.00005 0.00001 0.00009 0.00000 0.00000 -0.00001 -0.00010 0.00002 0.00003 0.00001 0.00012 0.00026 0.00003 -0.00002 -0.00002 -0.00009 0.00004 0.00006 -0.00031 0.00026 0.00003 0.00044 -0.00037 -0.00008 -0.00004 -0.00013 0.00017 -0.00007 -0.00023 0.00030 0.00000 -0.00013 0.00012 -0.00001 -0.00013 0.00014 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00019 -0.00031 -0.00004 -0.00028 0.00018 0.00027 -0.00026 -0.00001 -0.00009 0.00005 0.00012 0.00017 -0.00326 -0.00285 -0.00296 -0.00004 0.00004 -0.00011 -0.00048 0.00019 0.00009 -0.00034 -0.00008 -0.00036 -0.00012 -0.00032 -0.00008 -0.00094 -0.00006 -0.00099 -0.00010 0.00009 0.00005 0.00013 0.00009 -0.00144 0.00072 -0.00168 0.00048 0.00003 -0.00009 0.00027 0.00015 0.00169 0.00099 0.00081 0.00011 -0.00037 -0.00037 0.00028 0.00029 0.00147 0.00147 -0.00069 -0.00070 -0.00005 -0.00008 -0.00001 -0.00004 0.00000 -0.00002 0.00013 0.00010 0.00001 0.00004 0.00003 0.00006 -0.00112 -0.00090 -0.00001 0.00032 -0.00088 -0.00105 0.00028 0.00062 0.00005 0.00112 0.00010 0.00098 -0.00002 0.00076 0.00014 0.00040 0.00002 0.00043 -0.00002 0.00014 0.00009 0.00010 0.00008 0.00019 0.00009 0.00019 0.00028 -0.00022 0.00029 0.00017 0.00004 -0.00022 0.00028 -0.00007 -0.00021 0.00054 -0.00012 -0.00041 -0.00089 0.00067 0.00022 0.00038 0.00026 -0.00062 0.00035 0.00032 -0.00067 0.00006 0.00022 -0.00028 0.00008 0.00021 -0.00029 -0.00007 -0.00005 0.00012 -0.00004 -0.00006 0.00010 0.00003 0.00013 -0.00028 0.00053 -0.00015 -0.00028 0.00058 0.00026 0.00068 -0.00050 -0.00051 -0.00048 0.00348 0.00273 0.00317 -0.00037 -0.00023 -0.00018 -0.00002 0.00003 -0.00012 0.00037 0.00028 -0.00140 -0.00084 -0.00085 -0.00029 -0.00175 0.00081 -0.00230 0.00027 0.00026 -0.00006 0.00079 0.00047 -0.00374 0.00221 -0.00431 0.00165 0.00015 -0.00009 0.00072 0.00047 0.00146 0.00141 -0.00109 -0.00114 0.00208 0.00102 0.00213 0.00107 0.00334 0.00437 -0.00262 -0.00159 -0.00009 -0.00011 0.00024 0.00022 0.00001 -0.00007 0.00027 0.00019 -0.00004 0.00004 -0.00003 0.00005 -0.00066 -0.00049 0.00014 0.00036 -0.00036 -0.00049 0.00019 0.00049 0.00013 0.00077 0.00015 0.00080 0.00008 0.00056 0.00013 0.00035 0.00002 0.00037 -0.00001 0.00023 0.00010 0.00010 0.00007 0.00009 0.00011 0.00023 0.00029 -0.00009 0.00054 0.00021 0.00002 -0.00023 0.00019 -0.00003 -0.00015 0.00023 0.00014 -0.00037 -0.00045 0.00030 0.00014 0.00033 0.00012 -0.00045 0.00028 0.00009 -0.00037 0.00006 0.00010 -0.00016 0.00007 0.00008 -0.00015 -0.00007 -0.00005 0.00012 -0.00005 -0.00004 0.00010 0.00023 -0.00018 -0.00032 0.00025 0.00003 -0.00001 0.00032 0.00026 0.00059 -0.00045 -0.00039 -0.00031 0.00022 -0.00012 0.00021 -0.00041 -0.00019 -0.00029 -0.00050 0.00022 -0.00003 0.00003 0.00020 -0.00176 -0.00096 -0.00117 -0.00037 -0.00270 0.00075 -0.00328 0.00017 0.00035 -0.00001 0.00092 0.00056 -0.00518 0.00293 -0.00599 0.00212 0.00019 -0.00018 0.00099 0.00062 0.00315 0.00240 -0.00029 -0.00103 0.00171 0.00065 0.00241 0.00136 0.00481 0.00584 -0.00331 -0.00228 -0.00014 -0.00018 0.00022 0.00018 0.00002 -0.00010 0.00040 0.00029 -0.00004 0.00007 0.00000 0.00011 3.49351 3.56260 2.61401 2.83802 2.40556 2.41318 2.69096 2.81861 2.67917 2.83850 2.66955 2.85042 2.61087 2.76691 2.06795 2.66452 2.06855 2.66857 2.06856 2.67834 2.06919 2.06970 2.07855 2.07711 2.07835 2.07990 2.08202 1.72851 2.16765 2.11659 2.09172 2.07488 2.09901 2.09135 2.09283 2.12469 2.11683 2.04167 2.13820 2.03536 2.10962 2.11528 2.11645 2.05144 2.14801 2.08927 2.04590 2.09521 2.06890 2.11907 2.09619 2.06216 2.12483 2.09493 2.09387 2.09438 2.09697 2.09343 2.09279 1.87631 1.94160 1.87953 1.90634 1.93019 1.92924 1.91119 1.85665 1.92676 1.91725 1.93514 1.91527 1.25079 -0.83561 -2.95217 -1.05039 -3.12135 1.08490 -0.01082 3.13435 3.10703 -1.06741 1.05954 0.00011 3.14145 3.14146 -0.00038 3.13362 -0.00582 -0.00774 3.13601 0.00072 -3.14150 -3.14111 -0.00014 -3.14007 0.00590 0.00177 -3.13544 -0.00013 -3.14115 3.14121 0.00019 0.01153 -3.13379 -3.13221 0.00565 3.13847 -0.00063 0.00040 -3.13870 3.13975 -0.00428 -0.00623 3.13293 -0.00054 3.14071 -3.14148 -0.00024 0.00031 -3.14090 3.14131 0.00009 0.00002 3.14124 -3.14122 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000036 0.004928 0.000926 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.633452e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 5 5 6 6 7 8 9 10 11 11 12 12 13 13 14 15 15 16 16 16 15 16 8 15 7 9 6 7 11 9 12 8 10 10 17 13 18 14 19 14 20 21 22 23 24 25 26 1.849 1.8855 1.3832 1.5016 1.2732 1.2773 1.4239 1.4913 1.4177 1.5017 1.4126 1.508 1.3816 1.4639 1.0942 1.4098 1.0946 1.4119 1.0946 1.4172 1.0949 1.0952 1.0999 1.0991 1.0998 1.1005 1.1016 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 15 8 6 6 7 5 5 9 3 3 5 2 2 7 4 4 6 8 8 9 5 5 13 6 6 14 11 11 14 12 12 13 1 1 1 2 2 22 1 1 1 24 24 25 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 15 7 11 11 9 12 12 5 8 8 7 10 10 6 10 10 9 17 17 13 18 18 14 19 19 14 20 20 13 21 21 2 22 23 22 23 23 24 25 26 25 26 26 99.0414 124.1661 121.2598 119.8451 118.8951 120.2535 119.8276 119.9189 121.7223 121.2771 117.0005 122.5357 116.6003 120.8639 121.1779 121.2569 117.5649 123.056 119.701 117.2427 120.0433 118.5335 121.4232 120.0987 118.1487 121.7526 120.0349 119.9729 119.9922 120.1504 119.9473 119.9023 107.4918 111.2555 107.7072 109.2107 110.59 110.5382 109.4844 106.3637 110.3609 109.8762 110.8978 109.7549 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 16 16 16 15 15 15 15 15 8 8 8 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 9 9 3 3 5 5 2 2 7 7 4 4 6 6 5 5 18 18 6 6 19 19 11 11 20 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 15 15 15 16 16 16 8 8 15 15 15 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 2 22 23 24 25 26 7 10 1 22 23 9 12 9 12 3 8 3 8 13 18 13 18 4 10 4 10 14 19 14 19 2 10 2 10 9 17 9 17 8 17 8 17 14 20 14 20 13 21 13 21 12 21 12 71.6526 -47.8698 -169.159 -60.1594 -178.8289 62.1773 -0.5913 179.5728 178.0213 -61.1597 60.6955 0.1072 180.0466 180.0598 -0.0008 179.6976 -0.3768 -0.2554 179.6701 0.0212 -179.9942 -180.025 -0.0405 -179.6161 0.1702 0.4446 -179.7692 -0.0183 -179.9642 179.9213 -0.0246 0.4802 -179.6909 -179.4458 0.3832 179.7235 -0.0733 -0.1152 -179.9121 179.619 -0.5795 -0.1671 179.6344 -0.0225 179.9597 -180.0066 -0.0244 0.0171 -179.955 179.961 -0.0111 0.0033 179.9755 -179.9789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 0 224.19159999999988 AuxInfo=1/0/N:16,14,13,12,11,10,15,6,5,9,8,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:26SOO1O1C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s3s5;s2s7;s4s6;s8s9;s5;s6;s11;s12s13;s1s2;s1;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.477503 0.000000 4.397826 2.864718 0.000000 7.045050 4.654461 5.386314 0.000000 6.071013 3.811400 2.376524 3.636468 0.000000 6.687859 4.244159 3.636570 2.372312 1.408468 0.000000 4.622008 2.515115 1.213383 4.173805 1.487169 2.524422 0.000000 3.812571 1.359894 2.384180 3.579378 2.546132 2.885355 1.517858 0.000000 6.143811 3.683967 4.173313 1.213317 2.540089 1.507715 2.960690 2.478793 0.000000 4.714591 2.298132 3.599298 2.356515 2.890789 2.529816 2.510534 1.348787 1.469019 0.000000 7.051949 4.990240 2.829606 4.801690 1.400072 2.430997 2.485439 3.833029 3.820847 4.290681 0.000000 8.082658 5.638766 4.800746 2.815797 2.426407 1.395809 3.798233 4.280673 2.503145 3.806334 2.800458 0.000000 8.390683 6.223024 4.229402 5.032449 2.426063 2.802922 3.777499 4.971798 4.310468 5.148138 1.401138 2.424417 0.000000 8.841548 6.492894 5.037655 4.217354 2.799834 2.424776 4.286747 5.150291 3.798105 4.954469 2.422156 1.402559 1.395178 0.000000 1.798323 1.459224 2.602144 5.990601 4.382877 5.175817 2.902435 2.449648 4.926344 3.654679 5.280185 6.550696 6.638397 7.180136 0.000000 1.801429 3.165726 5.164626 7.297705 6.660342 7.159019 5.289844 4.389848 6.502943 5.102322 7.685868 8.527771 8.978536 9.349471 2.820582 0.000000 4.641831 2.528060 4.509270 2.599339 3.984244 3.506280 3.513938 2.131246 2.180081 1.094494 5.384214 4.672768 6.207132 5.912809 3.986739 4.898764 0.000000 6.911853 5.136338 2.519265 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.08041 -18.82040 -18.79015 -18.76174 -10.02297 -9.99605 -9.99516 -9.98237 -9.94039 -9.93590 -9.93184 -9.93119 -9.93056 -9.92613 -9.91892 -9.91710 -7.68450 -5.70807 -5.70213 -5.69281 -1.02870 -1.00476 -0.98768 -0.81924 -0.77885 -0.74546 -0.71251 -0.70756 -0.66141 -0.63321 -0.59315 -0.58080 -0.55917 -0.53751 -0.50326 -0.49372 -0.46402 -0.45764 -0.44442 -0.42782 -0.41546 -0.41256 -0.40420 -0.39737 -0.38570 -0.38272 -0.38177 -0.37468 -0.36114 -0.34842 -0.34072 -0.33337 -0.32810 -0.32398 -0.28162 -0.26109 -0.25380 -0.23618 -0.22681 -0.21601 -0.19772 -0.14524 -0.07995 -0.05494 -0.00729 0.02552 0.03166 0.03574 0.05180 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5PY 5PZ 6PX 6PY 6PZ 4 O 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 25 H 1S 2S 26 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 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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 0.74102 1.22740 0.97696 1.00862 1.07723 0.82829 1.79425 1.80846 1.79486 0.21145 0.20948 0.21131 0.64781 0.82739 0.65779 0.41778 0.85721 0.45228 1.13236 0.85923 0.95224 0.88280 1.03749 1.16405 1.23838 0.21726 0.32454 0.40006 1.13244 0.85920 0.97246 0.85294 1.30951 1.10626 0.99180 0.36481 0.26214 0.31536 1.13245 0.85921 0.97459 0.84185 1.31245 1.09736 0.99163 0.40023 0.25646 0.30535 1.17429 0.81371 0.75165 0.46722 0.90262 0.90689 0.82683 -0.14872 -0.12456 0.12061 1.17434 0.81370 0.75583 0.47654 0.93263 0.88248 0.80251 -0.05749 -0.12007 0.10613 1.17451 0.81362 0.79052 0.36727 0.94224 0.84174 0.73552 0.13006 0.13851 0.15904 1.17445 0.81380 0.78175 0.30006 0.78340 0.93238 0.82861 -0.03819 -0.01327 0.13992 1.17448 0.81377 0.79000 0.31015 0.93196 0.84609 0.75288 0.13933 0.08507 0.14637 1.17430 0.81395 0.74808 0.58021 0.91797 0.91029 0.82056 0.17993 0.17033 0.21181 1.17436 0.81397 0.75593 0.54958 0.93017 0.90586 0.78560 0.05775 0.18160 0.20920 1.17436 0.81397 0.75561 0.55161 0.92519 0.91131 0.78754 0.05996 0.18038 0.20831 1.17439 0.81411 0.75692 0.52471 0.93104 0.89887 0.78996 0.04382 0.11271 0.18749 1.17441 0.81409 0.75918 0.52507 0.95295 0.88117 0.77883 0.15623 0.00985 0.16910 1.17439 0.81407 0.74365 0.78161 0.82268 0.83263 0.94812 0.09787 0.12841 0.22337 1.17418 0.81439 0.72275 0.81319 0.94485 0.95470 0.84244 0.22980 0.24502 0.13478 0.50524 0.21280 0.51154 0.20638 0.50940 0.20260 0.51704 0.23877 0.51681 0.23890 0.50780 0.21918 0.50619 0.20722 0.50739 0.21964 0.50550 0.23004 0.51016 0.23021 1.2637 -3.0744 -0.1910 3.3295 -85.9995 -106.5867 -102.3704 -3.5810 10.9549 3.2534 12.3193 -8.2678 -4.0515 -3.5810 10.9549 3.2534 170.1870 -3.5096 -50.2801 36.3137 -20.9678 -62.6342 33.9724 1.2962 -6.9457 -2.8410 -4987.0601 -963.3814 -470.7016 -54.7835 411.2015 -89.6745 237.2447 149.5565 214.8633 -1045.3984 -1040.3745 -252.8680 47.9679 105.4146 -25.0579 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 0 224.19159999999988 AuxInfo=1/0/N:16,14,13,12,11,10,15,6,5,9,8,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:26SOO1O1C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s3s5;s2s7;s4s6;s8s9;s5;s6;s11;s12s13;s1s2;s1;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.709778 0.000000 4.574455 2.913930 0.000000 7.372221 4.742166 5.504602 0.000000 6.305974 3.847429 2.416912 3.700160 0.000000 6.964717 4.299390 3.701114 2.423280 1.423896 0.000000 4.840527 2.535899 1.273156 4.231624 1.491282 2.540704 0.000000 4.060389 1.383204 2.426594 3.654760 2.557293 2.917531 1.507956 0.000000 6.427538 3.729164 4.227456 1.277261 2.537134 1.501663 2.954415 2.501611 0.000000 5.010196 2.352304 3.667749 2.390551 2.897276 2.536235 2.513997 1.381570 1.463892 0.000000 7.268430 5.034503 2.850149 4.880634 1.417687 2.458962 2.505379 3.855642 3.835848 4.314835 0.000000 8.375523 5.711297 4.870370 2.870486 2.454334 1.412585 3.829264 4.329953 2.523174 3.830944 2.832028 0.000000 8.626579 6.279618 4.259370 5.112017 2.449228 2.832167 3.803924 5.006473 4.333827 5.177939 1.409818 2.451965 0.000000 9.114970 6.562779 5.093462 4.281570 2.828933 2.447334 4.320016 5.196559 3.821122 4.983487 2.448696 1.411949 1.417192 0.000000 1.849034 1.501625 2.738828 6.151091 4.523331 5.326582 3.037687 2.549716 5.046772 3.772814 5.426827 6.718205 6.795349 7.349993 0.000000 1.885508 3.253047 5.296015 7.440288 6.770948 7.281025 5.401360 4.492795 6.616510 5.224173 7.799804 8.661468 9.098416 9.480357 2.840742 0.000000 4.923674 2.559153 4.565663 2.630248 3.991178 3.518900 3.509288 2.145739 2.192461 1.094244 5.408823 4.706705 6.241720 5.949952 4.060569 4.996377 0.000000 7.075124 5.154101 2.501915 5.831183 2.165770 3.441460 2.683293 4.178638 4.701253 4.923143 1.094619 3.926412 2.189727 3.450375 5.235175 7.697437 6.003828 0.000000 8.983707 6.278497 5.821571 2.522306 3.434663 2.156984 4.695542 4.931042 2.699025 4.149839 3.926364 1.094642 3.455217 2.195124 7.427729 9.183737 4.839380 5.020541 0.000000 9.422746 7.201641 4.918493 6.185120 3.441575 3.927079 4.678679 5.982092 5.428737 6.245025 2.174581 3.443000 1.094919 2.181428 7.576488 9.931882 7.317401 2.527555 4.363082 0.000000 10.205603 7.636612 6.165857 4.944054 3.924120 3.439020 5.415169 6.263442 4.698022 5.958998 3.439635 2.176448 2.180684 1.095190 8.444775 10.546598 6.874201 4.357218 2.534793 2.510501 0.000000 2.470475 2.133433 2.516528 6.432799 4.465172 5.390847 3.023927 2.865865 5.284307 4.135581 5.221742 6.735258 6.598745 7.252343 1.099888 2.903373 4.544953 4.930873 7.507352 7.313531 8.338880 0.000000 2.421409 2.150296 2.506164 6.460083 4.467467 5.402464 3.027333 2.884050 5.306068 4.160440 5.213800 6.744593 6.592422 7.253801 1.099109 3.813392 4.573544 4.914409 7.521033 7.302193 8.340024 1.807217 0.000000 2.479496 2.872551 5.231739 6.565207 6.334771 6.655580 5.080486 3.984944 5.848366 4.479274 7.477287 8.008071 8.698989 8.932157 2.998611 1.099756 4.135101 7.526179 8.435764 9.599278 9.972274 3.122296 4.053114 0.000000 2.436284 4.218813 6.360033 8.298404 7.841812 8.304545 6.470857 5.500054 7.553640 6.139889 8.889418 9.685092 10.187346 10.544016 3.806040 1.100514 5.781979 8.783339 10.162899 11.027263 11.606886 3.944093 4.688793 1.800992 0.000000 2.492795 3.660852 5.145953 7.802532 6.756612 7.392187 5.407218 4.747113 6.903164 5.602804 7.650642 8.737873 8.954735 9.439360 3.031667 1.101600 5.541809 7.454377 9.333017 9.716913 10.498901 2.684344 3.994958 1.813082 1.801160 0.000000 1.0686029 0.2321867 0.1964553 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 181 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 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= 7260 NPrTT= 36950 LenC2= 6383 LenP2D= 21064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.24D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 179 179 179 179 179 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1085.73365306302 -1085.25343673813 0.480216324887 -1085.48109331673 -0.227656578599 -1085.76550322875 -0.284409912017 -1085.97502446305 -0.209521234302 -1085.99696386957 -0.021939406521 -1086.00904558650 -0.012081716928 -1086.01066402230 -0.001618435801 -1086.01088425455 -0.000220232245 -1086.01091605722 -0.000031802679 -1086.01091808088 -0.000002023660 -1086.01104574567 -0.000127664789 -1086.01104572595 0.000000019720 -1086.01104552159 0.000000204363 -1086.01104601301 -0.000000491417 -1086.01104603251 -0.000000019500 -1086.01104603389 -0.000000001386 -1086.01104603405 -0.000000000153 -1086.01104603404 0.000000000004 -1086.01104603404 0.000000000002 -1086.01104603 20 1.082810659959e+03 -4.800530236817e+03 1.507646321564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.97190558e-01 -1.20956914e+00 -7.51537780e-02 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 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.031013650 0.000454783 0.040236436 0.014386587 0.004538006 -0.006846203 -0.027320447 -0.066763099 0.036833845 0.030560277 0.068973786 -0.041879065 -0.007402384 0.000372838 0.000730181 -0.005682899 0.006824804 -0.003089858 0.028055116 0.063987670 -0.035502184 0.007323808 -0.012110027 0.004669633 -0.029069292 -0.064473197 0.039358208 0.016303228 0.023419573 -0.013922218 0.000881264 -0.011391899 0.005916371 0.009763404 0.007301183 -0.005054587 0.001246417 -0.012175451 0.006441728 0.010365435 0.006963698 -0.004810308 -0.003830740 -0.004274422 0.002967313 -0.003783415 -0.003917777 -0.026869218 -0.001946111 -0.001022071 0.000408801 -0.001396060 0.000155461 0.000037110 -0.001957781 0.000256519 0.000047502 0.002015243 -0.002184804 0.000995252 0.002939947 -0.000028664 -0.000260715 -0.004650476 -0.000738685 0.002061433 -0.006328472 -0.001891401 -0.002443411 0.002299177 0.002076091 -0.001552694 -0.001032340 0.000977062 0.001939882 -0.000725835 -0.005329978 -0.000413235 0.068973786 0.020438703 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1086.03535009765 -1086.03537710287 -0.000027005219 -1086.03535781224 0.000019290625 -1086.03538103715 -0.000023224908 -1086.03538228891 -0.000001251755 -1086.03538241893 -0.000000130021 -1086.03538243229 -0.000000013365 -1086.03538243276 -0.000000000474 -1086.03538243285 -0.000000000082 -1086.03538243287 -0.000000000022 -1086.03538243 10 1.081715115651e+03 -4.754337751005e+03 1.485233698675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 O 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 25 H 1S 2S 26 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 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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|25 H 1S|2S|26 H 1S|2S 0.74106 1.22733 0.97787 1.00837 1.08205 0.84957 1.79145 1.81069 1.79284 0.21223 0.20930 0.21193 0.60691 0.85291 0.62636 0.40305 0.92154 0.46265 1.13236 0.85931 0.94744 0.89552 1.01367 1.17475 1.23247 0.20643 0.35419 0.41082 1.13255 0.85912 0.97630 0.87837 1.30436 1.07491 0.98008 0.39014 0.28407 0.32670 1.13257 0.85911 0.97879 0.87085 1.30948 1.06645 0.97471 0.42177 0.27700 0.32209 1.17432 0.81375 0.75035 0.48957 0.89461 0.89929 0.82265 -0.14223 -0.12242 0.11544 1.17436 0.81374 0.75466 0.48858 0.92637 0.87564 0.80157 -0.06565 -0.13831 0.10079 1.17458 0.81367 0.78837 0.39520 0.92978 0.82512 0.72957 0.14251 0.12990 0.16425 1.17452 0.81385 0.77961 0.33642 0.76791 0.92072 0.82350 -0.02881 -0.01503 0.13702 1.17455 0.81379 0.78762 0.34647 0.92177 0.83321 0.74142 0.13634 0.07425 0.15498 1.17434 0.81398 0.74982 0.58347 0.91502 0.90062 0.81310 0.17115 0.16686 0.21295 1.17439 0.81399 0.75679 0.55896 0.92400 0.90002 0.78218 0.06016 0.17901 0.20865 1.17439 0.81399 0.75646 0.55975 0.91576 0.90844 0.78502 0.06387 0.17875 0.20818 1.17442 0.81413 0.75702 0.53658 0.92515 0.89168 0.78509 0.04291 0.11458 0.18823 1.17444 0.81412 0.75915 0.53704 0.94809 0.87260 0.77455 0.15217 0.01470 0.17140 1.17448 0.81411 0.74162 0.78433 0.79661 0.81951 0.94637 0.10202 0.15122 0.20921 1.17427 0.81439 0.72291 0.81808 0.94710 0.95181 0.79464 0.22817 0.24177 0.14166 0.50440 0.21279 0.51009 0.20411 0.50881 0.20019 0.51462 0.24332 0.51449 0.24344 0.50815 0.21859 0.50775 0.20845 0.50587 0.21391 0.50594 0.23565 0.50730 0.23702 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 O C C C C C C C C C C C C H H H H H H H H H H 0.211884 -0.226964 -0.206600 -0.212823 0.304665 0.268239 -0.092945 0.290279 0.015583 -0.501320 -0.358142 -0.364622 -0.229802 -0.218258 -0.539489 -0.834805 0.282810 0.285794 0.291003 0.242058 0.242070 0.273260 0.283808 0.280226 0.258413 0.255679 0.00000 3.80675254e-01 -1.21231238e+00 -8.20529344e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9676 -3.0814 -0.2086 3.2365 -83.3290 -107.9923 -103.0311 -4.5522 10.8067 3.8336 14.7885 -9.8748 -4.9137 -4.5522 10.8067 3.8336 167.4185 -3.9519 -53.0195 37.5699 -23.1039 -62.7352 32.7199 2.0050 -7.8672 -3.1747 -5171.2157 -997.0645 -504.2754 -81.4802 435.7226 -123.8157 252.8449 174.0551 227.9253 -1104.6922 -1083.1319 -265.2028 53.7752 121.4679 -33.7962 0 -1086.0353824 9.666E-9 9.357E-5 10.9948656,-7.3416865,-3.6531792,-3.3844737,8.0344987,2.8501889 C01 [X(C12H10O3S1)] 0.3806753 -1.2123124 -0.0820529 @ 0.000074410 -0.000001024 0.000060768 0.000078166 0.000001427 -0.000003333 -0.000002748 -0.000050498 -0.000066540 -0.000009922 0.000040599 0.000195544 0.000002931 -0.000011794 -0.000083151 0.000015288 0.000046095 0.000172222 0.000007507 0.000045175 0.000310762 -0.000053730 0.000031674 -0.000206637 0.000017321 -0.000140570 -0.000569846 -0.000008127 0.000069483 0.000204326 -0.000060358 -0.000033171 -0.000005677 -0.000016798 0.000061020 -0.000004377 0.000038156 -0.000033930 0.000026441 0.000049959 -0.000013352 -0.000017481 -0.000125512 -0.000020630 0.000062563 -0.000004666 0.000029020 -0.000043959 -0.000002308 0.000027292 -0.000000638 -0.000002555 -0.000004710 0.000003303 0.000002449 -0.000005051 -0.000004724 0.000005095 -0.000014138 0.000011706 0.000014278 -0.000001546 -0.000007171 -0.000002327 0.000004118 -0.000018434 -0.000003601 0.000011731 -0.000006173 0.000016472 0.000006027 0.000015469 -0.000038263 0.000005277 -0.000012135 0.000008883 -0.000048526 -0.000012826 224.19159999999988 AuxInfo=1/0/N:16,14,13,12,11,10,15,6,5,9,8,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:26SOO1O1C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s3s5;s2s7;s4s6;s8s9;s5;s6;s11;s12s13;s1s2;s1;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000281295 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H10O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.19159999999988 0 1 AuxInfo=1/0/N:16,14,13,12,11,10,15,6,5,9,8,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:26SOO1O1C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s3s5;s2s7;s4s6;s8s9;s5;s6;s11;s12s13;s1s2;s1;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18764.inp" -scrdir="/scratch/" chk=000281295-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 000281295 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000570 0.000104 0.092881 0.033761 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.744697e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1101.3535727754 188 436 188 61 61 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 0 224.19159999999988 AuxInfo=1/0/N:16,14,13,12,11,10,15,6,5,9,8,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:26SOO1O1C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s3s5;s2s7;s4s6;s8s9;s5;s6;s11;s12s13;s1s2;s1;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.709779 0.000000 4.574455 2.913930 0.000000 7.372221 4.742165 5.504602 0.000000 6.305975 3.847429 2.416912 3.700159 0.000000 6.964717 4.299390 3.701114 2.423280 1.423895 0.000000 4.840527 2.535899 1.273156 4.231624 1.491282 2.540704 0.000000 4.060389 1.383204 2.426594 3.654759 2.557293 2.917531 1.507956 0.000000 6.427539 3.729164 4.227456 1.277260 2.537134 1.501663 2.954415 2.501612 0.000000 5.010196 2.352303 3.667749 2.390551 2.897275 2.536235 2.513996 1.381569 1.463892 0.000000 7.268430 5.034503 2.850149 4.880634 1.417687 2.458962 2.505379 3.855643 3.835848 4.314835 0.000000 8.375524 5.711297 4.870370 2.870486 2.454333 1.412585 3.829263 4.329954 2.523174 3.830944 2.832028 0.000000 8.626579 6.279617 4.259371 5.112017 2.449228 2.832166 3.803924 5.006473 4.333827 5.177938 1.409818 2.451964 0.000000 9.114970 6.562778 5.093462 4.281569 2.828932 2.447334 4.320015 5.196559 3.821122 4.983487 2.448696 1.411948 1.417192 0.000000 1.849035 1.501626 2.738827 6.151091 4.523331 5.326582 3.037687 2.549716 5.046772 3.772814 5.426827 6.718205 6.795349 7.349993 0.000000 1.885508 3.253048 5.296015 7.440288 6.770948 7.281024 5.401361 4.492795 6.616510 5.224173 7.799804 8.661468 9.098416 9.480356 2.840743 0.000000 4.923675 2.559153 4.565662 2.630248 3.991178 3.518900 3.509288 2.145738 2.192461 1.094244 5.408823 4.706705 6.241720 5.949951 4.060570 4.996377 0.000000 7.075125 5.154102 2.501916 5.831183 2.165771 3.441460 2.683294 4.178639 4.701253 4.923143 1.094619 3.926412 2.189726 3.450375 5.235175 7.697438 6.003828 0.000000 8.983708 6.278497 5.821572 2.522306 3.434663 2.156985 4.695542 4.931042 2.699025 4.149839 3.926364 1.094642 3.455217 2.195124 7.427730 9.183737 4.839380 5.020541 0.000000 9.422746 7.201640 4.918493 6.185120 3.441575 3.927079 4.678678 5.982092 5.428736 6.245025 2.174581 3.443000 1.094919 2.181428 7.576488 9.931882 7.317400 2.527554 4.363082 0.000000 10.205603 7.636611 6.165857 4.944054 3.924120 3.439020 5.415169 6.263442 4.698022 5.958998 3.439636 2.176448 2.180685 1.095190 8.444775 10.546599 6.874200 4.357218 2.534793 2.510501 0.000000 2.470475 2.133434 2.516527 6.432799 4.465172 5.390847 3.023927 2.865865 5.284307 4.135581 5.221742 6.735258 6.598745 7.252342 1.099888 2.903374 4.544953 4.930874 7.507353 7.313531 8.338881 0.000000 2.421409 2.150295 2.506164 6.460083 4.467467 5.402464 3.027333 2.884050 5.306068 4.160440 5.213800 6.744593 6.592422 7.253801 1.099108 3.813392 4.573544 4.914410 7.521033 7.302193 8.340024 1.807217 0.000000 2.479496 2.872551 5.231739 6.565207 6.334771 6.655579 5.080486 3.984943 5.848366 4.479274 7.477287 8.008071 8.698989 8.932156 2.998611 1.099756 4.135101 7.526179 8.435764 9.599277 9.972274 3.122296 4.053114 0.000000 2.436284 4.218814 6.360033 8.298404 7.841812 8.304545 6.470857 5.500054 7.553640 6.139888 8.889417 9.685092 10.187345 10.544016 3.806040 1.100514 5.781980 8.783339 10.162899 11.027262 11.606886 3.944094 4.688793 1.800992 0.000000 2.492794 3.660853 5.145952 7.802532 6.756612 7.392186 5.407218 4.747113 6.903164 5.602804 7.650641 8.737873 8.954735 9.439360 3.031667 1.101600 5.541810 7.454377 9.333017 9.716912 10.498901 2.684343 3.994958 1.813083 1.801160 0.000000 C12H10O3S 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 0 224.19159999999988 AuxInfo=1/0/N:16,14,13,12,11,10,15,6,5,9,8,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:26SOO1O1C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s5;s3s5;s2s7;s4s6;s8s9;s5;s6;s11;s12s13;s1s2;s1;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0686030 0.2321867 0.1964553 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= 7260 NPrTT= 36950 LenC2= 6383 LenP2D= 21064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.24D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 179 179 179 179 179 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1085.75402752535 -1085.15236067279 0.601666852558 -1085.48865880704 -0.336298134250 -1084.24292464368 1.245734163363 -1085.98378587836 -1.740861234685 -1085.95607194782 0.027713930543 -1086.02357362947 -0.067501681651 -1086.03434967397 -0.010776044495 -1086.03504272784 -0.000693053873 -1086.03517043960 -0.000127711754 -1086.03522283538 -0.000052395783 -1086.03523223054 -0.000009395157 -1086.03536915882 -0.000136928284 -1086.03536896272 0.000000196096 -1086.03536928228 -0.000000319561 -1086.03536927129 0.000000010995 -1086.03536948333 -0.000000212038 -1086.03536948794 -0.000000004612 -1086.03536948832 -0.000000000382 -1086.03536948841 -0.000000000084 -1086.03536948840 0.000000000000 -1086.03536949 21 1.081715196185e+03 -4.754337897739e+03 1.485233759291e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 939524096 MDV= 781572638 LenX= 781572638 LenY= 781536853 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= 17766 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207703. 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= 17766 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= 9.56D-15 1.23D-09 XBig12= 7.54D+02 1.48D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.56D-15 1.23D-09 XBig12= 3.41D+02 3.43D+00. 78 vectors produced by pass 2 Test12= 9.56D-15 1.23D-09 XBig12= 1.79D+00 1.56D-01. 78 vectors produced by pass 3 Test12= 9.56D-15 1.23D-09 XBig12= 9.85D-04 3.47D-03. 65 vectors produced by pass 4 Test12= 9.56D-15 1.23D-09 XBig12= 3.11D-07 7.15D-05. 15 vectors produced by pass 5 Test12= 9.56D-15 1.23D-09 XBig12= 2.55D-11 4.10D-07. 3 vectors produced by pass 6 Test12= 9.56D-15 1.23D-09 XBig12= 4.30D-15 7.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 395 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.518 -7.106 170.852 -2.277 1.770 78.821 485.417 -115.887 504.652 -13.859 4.345 126.684 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1329.400S 2018-03-23T19:23:58.000+01:00 -88.09286 -18.82364 -18.78772 -18.76263 -10.02369 -10.00695 -9.99980 -9.98925 -9.94723 -9.94351 -9.93735 -9.93603 -9.93535 -9.93144 -9.92884 -9.92571 -7.69391 -5.71742 -5.71241 -5.70262 -1.00186 -0.97411 -0.95230 -0.81428 -0.77070 -0.73861 -0.71084 -0.70424 -0.65724 -0.63756 -0.59407 -0.58202 -0.56063 -0.53532 -0.49932 -0.49287 -0.46322 -0.44741 -0.44142 -0.42692 -0.40823 -0.40685 -0.40306 -0.39603 -0.38661 -0.38142 -0.37007 -0.36609 -0.35621 -0.34650 -0.34032 -0.32688 -0.32372 -0.31562 -0.29096 -0.25912 -0.25315 -0.23564 -0.22777 -0.21611 -0.20801 -0.15529 -0.08541 -0.06199 -0.01646 -0.00440 0.01762 0.02530 0.02754 0.07549 0.09078 0.10826 0.11442 0.11524 0.12811 0.13568 0.14045 0.14691 0.15810 0.15961 0.16395 0.17541 0.18274 0.18997 0.20060 0.20371 0.23009 0.24355 0.24713 0.24913 0.25662 0.25794 0.26240 0.27337 0.28057 0.28787 0.29480 0.30581 0.31881 0.32138 0.32996 0.33532 0.33697 0.34553 0.34739 0.35818 0.36430 0.37209 0.38427 0.39126 0.40579 0.41163 0.41510 0.42030 0.43309 0.46173 0.47637 0.48236 0.48612 0.49677 0.52536 0.53340 0.54869 0.55133 0.56756 0.57134 0.60250 0.61319 0.61783 0.63407 0.67415 0.70489 0.71349 0.72898 0.73063 0.74339 0.77719 0.80571 0.80737 0.83077 0.84048 0.85861 0.87850 0.90051 0.92833 0.94173 0.96134 0.98007 0.99073 1.00116 1.02553 1.04048 1.05855 1.07503 1.09431 1.10924 1.11576 1.12640 1.13754 1.18538 1.21572 1.22249 1.29903 1.35786 1.45446 1.63837 1.69109 1.77059 5.12495 5.13507 5.19019 7.37780 22.21443 22.44036 22.47781 22.52454 22.54634 22.55485 22.55957 22.60026 22.66753 22.68080 22.70857 22.76262 41.51255 41.52230 41.56223 191.61504 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 O C C C C C C C C C C C C H H H H H H H H H H 0.211832 -0.227004 -0.206655 -0.212818 0.304772 0.268325 -0.092885 0.290279 0.015570 -0.501327 -0.358127 -0.364747 -0.229810 -0.218305 -0.539467 -0.834733 0.282814 0.285805 0.291031 0.242049 0.242083 0.273238 0.283804 0.280203 0.258403 0.255669 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 S O O O C C C C C C C C C C C C 0.211832 -0.227004 -0.206655 -0.212818 0.304772 0.268325 -0.092885 0.290279 0.015570 -0.218513 -0.072322 -0.073716 0.012240 0.023779 0.017575 -0.040458 0.00000 -3.50139747e-01 -1.02518535e+00 6.69286170e-01 2.52517743e+02 -7.10603462e+00 1.70851883e+02 -2.27654549e+00 1.76986841e+00 7.88208984e+01 -11.5872 -6.7474 -0.0022 0.0006 0.0010 5.3465 6.4837 33.1742 71.8651 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 -7.7248 33.1437 71.8636 87.4298 104.8346 121.0631 123.3618 156.6606 199.6020 209.1437 265.6905 282.1822 319.8782 365.8182 382.2451 430.8346 432.3371 454.0823 484.9403 511.7539 622.2498 649.2406 664.9916 666.1316 698.7336 718.5706 745.3629 780.0507 791.6545 823.4407 835.3146 881.3836 891.7794 927.7514 956.6399 971.0871 995.5726 1005.7524 1014.1826 1031.8307 1072.6224 1120.6531 1168.0463 1179.9187 1188.4727 1222.0933 1262.9068 1281.6260 1312.3507 1330.6673 1343.3840 1400.2890 1407.2428 1440.6293 1448.1127 1461.9144 1470.2772 1522.5189 1542.9564 1572.1571 1607.1723 1608.2262 3011.7673 3053.4160 3130.6412 3138.7476 3143.6895 3147.4380 3151.9992 3162.0443 3172.5358 3173.2391 6.4085 3.4669 6.8220 2.8230 1.3348 4.0172 4.2025 8.5214 4.9127 4.3290 5.9940 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