Gaussian 09 GINC-KIMIK2024 CBGUSER 000288392 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.15359999999993 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1,13.1,14.1/rA:17SO1O1O1O1NNN2N2C3C3C3C3C3C3HH/rB:;;;;s2s4;s3s5;s1;s1;s6;s7s10;s8;s9s12;s10s12;s11s13;s14;s15;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7574.inp" -scrdir="/scratch/" chk=000288392.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 000288392 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 6 7 8 9 10 10 11 12 12 13 14 15 8 9 6 7 6 7 10 11 12 13 11 14 15 13 14 15 16 17 1.6858 1.6858 1.2119 1.2119 1.2119 1.2119 1.5069 1.5069 1.3346 1.3346 1.4464 1.3623 1.3623 1.4901 1.441 1.441 1.0969 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 2 4 3 3 5 1 1 6 6 11 7 7 10 8 8 13 9 9 12 10 10 12 11 11 13 1 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 4 10 10 5 11 11 12 13 11 14 14 10 15 15 13 14 14 12 15 15 12 16 16 13 17 17 97.5867 127.2051 116.3905 116.394 127.204 116.3926 116.3907 108.1234 108.1234 120.1892 117.7184 122.0924 120.1887 117.7188 122.0925 113.0832 127.7648 119.152 113.0832 127.7649 119.152 118.7556 123.3179 117.9265 118.7556 123.3181 117.9263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 2 2 4 4 3 3 5 5 1 1 1 1 6 6 14 14 6 6 11 11 7 7 10 10 8 8 14 14 8 8 13 13 9 9 12 12 1 1 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 8 9 10 10 10 10 11 11 11 11 12 12 13 13 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 15 15 15 15 12 13 11 14 11 14 10 15 10 15 13 14 12 15 7 15 7 15 12 16 12 16 13 17 13 17 9 15 9 15 10 16 10 16 11 17 11 17 -0.0081 0.0001 -90.5876 89.4195 90.4985 -89.4945 -90.595 89.4 90.6055 -89.3995 0.0133 -179.993 0.0073 -180.0 -0.0014 -179.9961 179.9913 -0.0035 179.985 0.0044 -0.0078 -179.9885 -179.983 0.0044 0.0118 179.9993 -0.0141 179.9925 179.9915 -0.0019 -179.9833 -0.0016 0.0101 179.9918 179.9987 0.0105 -0.009 -179.9971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 102 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 17 17 17 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= 4851 NPrTT= 25520 LenC2= 4355 LenP2D= 15054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.10D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00651 0.01436 0.01508 0.01592 0.01624 0.01639 0.02067 0.02077 0.02199 0.02730 0.04819 0.08799 0.09812 0.14291 0.15561 0.15837 0.20201 0.22863 0.23933 0.24804 0.24949 0.24961 0.25001 0.25666 0.29209 0.30118 0.31337 0.32158 0.34017 0.34029 0.34592 0.36912 0.37843 0.38602 0.42696 0.43233 0.50232 0.50864 0.55477 0.56878 0.73311 0.83667 0.99063 1.00329 RFO step: Lambda=-1.66032683D-06. 1 2 3 0.00147001 0.00000219 0.00000000 0.00000238 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.36112 3.36157 2.42720 2.42660 2.43301 2.43325 2.81637 2.81689 2.57719 2.57712 2.73615 2.61705 2.61707 2.78703 2.71043 2.71056 2.06434 2.06431 1.69040 2.19495 2.05331 2.03298 2.19488 2.05369 2.03283 1.84639 1.84624 2.10797 2.04269 2.12604 2.10804 2.04274 2.12605 2.02080 2.16809 2.09404 2.02091 2.16810 2.09395 2.06254 2.10955 2.11068 2.06254 2.10981 2.11043 -0.00528 0.00217 -2.57217 0.68933 0.63252 -2.38916 -2.56725 0.69316 0.63468 -2.38810 0.00697 3.12385 0.00148 3.12030 0.29877 -2.96739 -2.96855 0.04848 2.99546 -0.11542 -0.02489 -3.13577 2.99607 -0.11511 -0.02539 -3.13657 -0.00600 -3.12586 -3.12400 0.03932 -3.13351 -0.02266 -0.01761 3.09324 -3.13505 -0.02388 -0.01712 3.09404 -0.00006 -0.00009 0.00009 0.00032 -0.00019 -0.00029 -0.00011 -0.00025 -0.00005 -0.00004 0.00004 -0.00007 -0.00012 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00007 -0.00006 0.00000 0.00016 -0.00015 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00004 0.00006 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00006 0.00005 0.00001 -0.00006 0.00004 0.00003 0.00020 -0.00021 0.00002 -0.00001 -0.00007 -0.00010 -0.00015 -0.00014 0.00004 0.00004 -0.00014 -0.00011 0.00016 0.00012 -0.00004 -0.00005 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00004 0.00000 -0.00003 0.00000 0.00001 0.00003 0.00003 0.00004 -0.00001 0.00000 -0.00017 -0.00010 -0.00022 -0.00037 0.00008 0.00014 0.00052 0.00045 -0.00005 -0.00008 -0.00027 0.00028 0.00016 0.00009 -0.00011 -0.00007 -0.00003 0.00000 0.00007 -0.00010 0.00017 -0.00001 0.00035 0.00004 -0.00043 -0.00001 -0.00002 0.00025 -0.00006 -0.00017 0.00044 -0.00046 -0.00009 -0.00002 0.00013 -0.00012 -0.00002 0.00015 -0.00017 0.00025 -0.00028 0.00003 0.00026 -0.00001 -0.00025 0.00256 -0.00277 -0.00013 -0.00029 -0.00107 -0.00122 -0.00495 -0.00389 -0.00428 -0.00322 -0.00169 -0.00183 0.00224 0.00066 0.00131 0.00017 0.00148 0.00034 0.00011 0.00008 -0.00008 -0.00011 -0.00085 -0.00075 0.00019 0.00029 -0.00039 0.00111 -0.00026 0.00124 -0.00055 -0.00053 -0.00070 -0.00068 0.00067 0.00057 -0.00096 -0.00106 0.00006 -0.00012 0.00043 0.00082 -0.00035 -0.00053 -0.00106 -0.00123 -0.00006 0.00001 0.00070 -0.00059 -0.00042 -0.00016 0.00024 0.00014 0.00003 -0.00001 0.00000 0.00023 -0.00033 0.00007 -0.00036 -0.00042 0.00068 -0.00005 0.00000 -0.00025 -0.00009 0.00037 -0.00056 0.00040 0.00023 0.00005 -0.00029 0.00027 0.00000 -0.00037 0.00038 -0.00059 0.00059 0.00000 -0.00060 0.00001 0.00059 0.00173 -0.00175 -0.00178 -0.00208 -0.00126 -0.00156 0.00074 0.00006 0.00240 0.00172 -0.00127 0.00026 0.00130 0.00190 -0.00147 -0.00075 -0.00119 -0.00047 -0.00002 -0.00030 -0.00028 -0.00056 0.00059 0.00074 -0.00004 0.00012 -0.00002 -0.00059 -0.00147 -0.00203 -0.00007 0.00022 0.00151 0.00180 0.00065 0.00049 0.00128 0.00111 -0.00011 -0.00022 0.00021 0.00045 -0.00027 -0.00039 -0.00054 -0.00078 -0.00011 -0.00007 0.00043 -0.00031 -0.00026 -0.00007 0.00013 0.00007 0.00000 -0.00001 0.00007 0.00013 -0.00016 0.00006 -0.00001 -0.00038 0.00025 -0.00006 -0.00002 0.00000 -0.00014 0.00019 -0.00012 -0.00006 0.00014 0.00004 -0.00016 0.00016 -0.00001 -0.00022 0.00021 -0.00034 0.00031 0.00003 -0.00034 -0.00001 0.00034 0.00430 -0.00451 -0.00192 -0.00237 -0.00233 -0.00278 -0.00422 -0.00383 -0.00188 -0.00149 -0.00295 -0.00157 0.00354 0.00257 -0.00015 -0.00058 0.00030 -0.00013 0.00009 -0.00022 -0.00036 -0.00066 -0.00026 0.00000 0.00015 0.00041 -0.00042 0.00052 -0.00173 -0.00080 -0.00062 -0.00031 0.00081 0.00112 0.00132 0.00106 0.00031 0.00005 3.36101 3.36134 2.42741 2.42705 2.43274 2.43286 2.81583 2.81611 2.57708 2.57706 2.73658 2.61675 2.61681 2.78696 2.71055 2.71063 2.06434 2.06430 1.69047 2.19508 2.05315 2.03304 2.19487 2.05331 2.03308 1.84634 1.84622 2.10797 2.04255 2.12623 2.10792 2.04267 2.12619 2.02083 2.16792 2.09419 2.02090 2.16788 2.09416 2.06220 2.10987 2.11071 2.06220 2.10980 2.11077 -0.00099 -0.00234 -2.57409 0.68696 0.63019 -2.39194 -2.57147 0.68933 0.63280 -2.38959 0.00402 3.12228 0.00502 3.12287 0.29861 -2.96797 -2.96825 0.04835 2.99554 -0.11564 -0.02525 -3.13643 2.99581 -0.11511 -0.02524 -3.13616 -0.00642 -3.12534 -3.12573 0.03853 -3.13414 -0.02297 -0.01680 3.09436 -3.13372 -0.02282 -0.01681 3.09409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000323 0.000089 0.004838 0.001470 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.966769e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 4 5 6 7 8 9 10 10 11 12 12 13 14 15 8 9 6 7 6 7 10 11 12 13 11 14 15 13 14 15 16 17 1.7786 1.7789 1.2844 1.2841 1.2875 1.2876 1.4904 1.4906 1.3638 1.3638 1.4479 1.3849 1.3849 1.4748 1.4343 1.4344 1.0924 1.0924 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 2 2 4 3 3 5 1 1 6 6 11 7 7 10 8 8 13 9 9 12 10 10 12 11 11 13 1 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 4 10 10 5 11 11 12 13 11 14 14 10 15 15 13 14 14 12 15 15 12 16 16 13 17 17 96.853 125.7613 117.6462 116.481 125.7574 117.668 116.4727 105.7906 105.782 120.7778 117.0376 121.8134 120.7818 117.0401 121.8136 115.7832 124.2222 119.9795 115.7899 124.2231 119.9743 118.1749 120.8685 120.9328 118.1748 120.8832 120.9187 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 9 8 2 2 4 4 3 3 5 5 1 1 1 1 6 6 14 14 6 6 11 11 7 7 10 10 8 8 14 14 8 8 13 13 9 9 12 1 1 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 8 9 10 10 10 10 11 11 11 11 12 12 13 13 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 15 15 15 12 13 11 14 11 14 10 15 10 15 13 14 12 15 7 15 7 15 12 16 12 16 13 17 13 17 9 15 9 15 10 16 10 16 11 17 11 -0.3027 0.1243 -147.3747 39.4957 36.2408 -136.8888 -147.0927 39.7149 36.3645 -136.8279 0.3994 178.9833 0.0847 178.7801 17.118 -170.0192 -170.0851 2.7777 171.627 -6.6129 -1.4263 -179.6662 171.6621 -6.5953 -1.4549 -179.7123 -0.344 -179.0988 -178.9922 2.253 -179.5371 -1.2984 -1.0093 177.2295 -179.625 -1.3683 -0.981 -DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.15359999999993 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S 0.74123 1.22705 0.98067 1.00467 1.15895 0.79180 1.80020 1.78654 1.80519 0.20896 0.21268 0.20903 0.74399 0.55124 0.79464 0.40947 0.15220 0.74478 1.13265 0.85882 0.99145 0.89803 1.22240 1.09578 1.01560 0.35852 0.34315 0.20140 1.13265 0.85882 0.99145 0.89803 1.22219 1.09601 1.01559 0.35848 0.34318 0.20138 1.13265 0.85882 0.99145 0.89803 1.22219 1.09605 1.01554 0.35838 0.34332 0.20137 1.13265 0.85882 0.99145 0.89803 1.22219 1.09603 1.01557 0.35848 0.34321 0.20138 1.15949 0.83059 0.89578 0.58796 1.01575 1.00158 0.96888 0.21978 0.27271 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-246.6235 0.0234 0.1061 0.0184 -0.0085 0.1507 0.0348 -832.9990 -607.3753 -229.5393 0.0313 0.0863 0.0130 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.15359999999993 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1,13.1,14.1/rA:17SO1O1O1O1NNN2N2C3C3C3C3C3C3HH/rB:;;;;s2s4;s3s5;s1;s1;s6;s7s10;s8;s9s12;s10s12;s11s13;s14;s15;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.746910 0.000000 6.748815 5.292531 0.000000 7.091032 2.289156 3.717052 0.000000 7.090510 3.722236 2.288943 2.817293 0.000000 6.274820 1.284420 4.106702 1.287495 2.876556 0.000000 6.275045 4.109217 1.284099 2.874949 1.287622 2.997730 0.000000 1.778629 5.200501 6.405960 5.874746 6.290147 4.920874 5.665189 0.000000 1.778864 6.405430 5.202432 6.289282 5.875097 5.664738 4.921295 2.661377 0.000000 4.880983 2.376419 3.634986 2.364324 2.904862 1.490359 2.554903 3.696929 4.185535 0.000000 4.881003 3.635860 2.376664 2.903984 2.364563 2.554612 1.490634 4.185525 3.696963 1.447907 0.000000 2.518651 4.254217 5.084866 4.664255 4.954418 3.766579 4.307189 1.363790 2.405221 2.418857 2.825754 0.000000 2.518687 5.084379 4.255743 4.953938 4.664456 4.306864 3.766968 2.405162 1.363754 2.825806 2.418921 1.474833 0.000000 3.929481 2.833033 4.824581 3.490380 4.217288 2.452661 3.826558 2.473327 3.722562 1.384886 2.475566 1.434297 2.519202 0.000000 3.929580 4.825055 2.834794 4.216367 3.490359 3.826197 2.452938 3.722568 2.473365 2.475577 1.384895 2.519194 1.434364 2.908573 0.000000 4.465468 2.568417 5.766790 3.778556 4.918989 2.654774 4.708994 2.769495 4.606473 2.159546 3.469449 2.204846 3.517028 1.092400 4.000618 0.000000 4.465374 5.767856 2.571598 4.917911 3.778569 4.708751 2.655231 4.606363 2.769320 3.469543 2.159695 3.516939 2.204744 4.000620 1.092385 5.092690 0.000000 1.0325227 0.3583841 0.2774969 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= 157 157 157 157 157 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 4851 NPrTT= 25520 LenC2= 4334 LenP2D= 14994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.94D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 156 156 156 156 156 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1145.98362247780 -1145.90089931558 0.082723162219 -1146.46591892877 -0.565019613190 -1146.50805495374 -0.042136024965 -1146.55160091572 -0.043545961977 -1146.55748040442 -0.005879488700 -1146.55786932458 -0.000388920161 -1146.55793693863 -0.000067614054 -1146.55794489343 -0.000007954794 -1146.55794711656 -0.000002223139 -1146.55795707004 -0.000009953472 -1146.55795697255 0.000000097491 -1146.55795690153 0.000000071015 -1146.55795714752 -0.000000245986 -1146.55795723424 -0.000000086719 -1146.55795723998 -0.000000005744 -1146.55795724031 -0.000000000328 -1146.55795724033 -0.000000000025 -1146.55795724036 -0.000000000026 -1146.55795724 19 1.143848314888e+03 -4.812132682901e+03 1.464230738337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430758. IVT= 99260 IEndB= 99260 NGot= 939524096 MDV= 852258631 LenX= 852258631 LenY= 852231946 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74273598e+00 -4.99840431e-04 6.58489907e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 1 1 -0.051164374 0.000004472 0.000016653 0.038118075 -0.022961755 -0.091862231 0.038157039 0.022865596 0.091863322 0.038182520 -0.022808391 0.091871249 0.038166667 0.022859453 -0.091870227 -0.068309495 0.044039663 -0.000019845 -0.068374430 -0.043907594 -0.000001978 0.005342348 -0.044905806 -0.000007970 0.005350189 0.044906134 -0.000006043 0.007394846 0.013742284 0.000004263 0.007454279 -0.013837802 0.000009801 0.026417174 0.017506911 0.000003767 0.026415649 -0.017515269 -0.000028536 -0.024481298 -0.014963882 0.000027097 -0.024473848 0.014976082 0.000013357 0.002902056 0.002130533 -0.000009599 0.002902602 -0.002130631 -0.000003081 0.091871249 0.035909205 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1146.60455754884 -1146.60469496978 -0.000137420948 -1146.60456458549 0.000130384297 -1146.60469254141 -0.000127955919 -1146.60470219224 -0.000009650832 -1146.60470249885 -0.000000306608 -1146.60470256589 -0.000000067047 -1146.60470257069 -0.000000004793 -1146.60470257094 -0.000000000252 -1146.60470257107 -0.000000000131 -1146.60470257115 -0.000000000079 -1146.60470257116 -0.000000000011 -1146.60470257 12 1.142541989633e+03 -4.783137689770e+03 1.450838887275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430758. IVT= 99260 IEndB= 99260 NGot= 939524096 MDV= 852258631 LenX= 852258631 LenY= 852231946 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.219545 -18.836322 -18.836270 -18.835872 -18.835801 -14.247398 -14.247385 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0.77340 0.34525 0.88460 0.89651 0.80585 -0.11757 0.06793 0.20368 1.17436 0.81399 0.75628 0.59186 0.89395 0.97455 0.74855 0.11737 0.15075 0.18705 1.17436 0.81399 0.75626 0.59186 0.89394 0.97445 0.74870 0.11725 0.15086 0.18711 0.50018 0.18604 0.50021 0.18614 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O O N N N N C C C C C C H H 0.577234 -0.164476 -0.164140 -0.163582 -0.163671 0.027174 0.027068 -0.381711 -0.381604 0.336490 0.336819 0.152382 0.152082 -0.408720 -0.408772 0.313779 0.313650 0.00000 -2.24436550e+00 1.81220058e-03 -2.27608654e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7046 0.0046 -0.0058 5.7046 -101.7501 -98.7128 -93.2112 -0.0046 0.0246 -3.4527 -3.8587 -0.8214 4.6802 -0.0046 0.0246 -3.4527 12.1551 0.0943 0.0341 19.8812 -0.0049 -0.1011 24.8808 -0.0346 0.0019 -1.1387 -3180.9792 -1133.1212 -187.1055 -0.1946 0.4619 0.1516 -97.8275 0.0497 -70.1608 -857.7217 -591.4735 -225.5887 -34.0849 0.0536 -0.0369 0 -1146.6047026 6.25E-9 1.564E-4 -2.8688824,-0.6107198,3.4796022,-0.0034541,0.018322,-2.567022 C01 [X(C6H2N4O4S1)] -2.2443655 0.0018122 -0.0022761 @ 0.000105210 -0.000032862 0.000337313 -0.000039504 -0.000061594 -0.000066107 -0.000138862 0.000312801 0.000140612 -0.000111335 0.000015214 -0.000174262 -0.000252800 0.000046309 0.000154370 0.000061235 0.000102592 0.000224724 0.000224428 -0.000552836 -0.000262146 0.000007972 0.000104599 -0.000268883 -0.000029348 -0.000019391 -0.000357084 0.000014816 -0.000081528 -0.000016560 0.000006869 0.000225574 0.000012442 -0.000057288 0.000048739 0.000090515 -0.000007483 -0.000086724 0.000144412 0.000112801 -0.000086030 0.000026756 0.000125730 0.000050333 0.000021467 -0.000018737 0.000017322 -0.000009707 -0.000003704 -0.000002518 0.000002138 224.15359999999993 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1,13.1,14.1/rA:17SO1O1O1O1NNN2N2C3C3C3C3C3C3HH/rB:;;;;s2s4;s3s5;s1;s1;s6;s7s10;s8;s9s12;s10s12;s11s13;s14;s15;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000288392 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H2N4O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.15359999999993 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1,13.1,14.1/rA:17SO1O1O1O1NNN2N2C3C3C3C3C3C3HH/rB:;;;;s2s4;s3s5;s1;s1;s6;s7s10;s8;s9s12;s10s12;s11s13;s14;s15;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8672.inp" -scrdir="/scratch/" chk=000288392-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 000288392 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 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 (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| 0.000594 0.000157 0.011991 0.003619 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.380224e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1043.1520864308 162 380 162 57 57 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.15359999999993 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1,13.1,14.1/rA:17SO1O1O1O1NNN2N2C3C3C3C3C3C3HH/rB:;;;;s2s4;s3s5;s1;s1;s6;s7s10;s8;s9s12;s10s12;s11s13;s14;s15;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.746910 0.000000 6.748815 5.292531 0.000000 7.091032 2.289157 3.717051 0.000000 7.090510 3.722237 2.288942 2.817294 0.000000 6.274820 1.284421 4.106701 1.287495 2.876556 0.000000 6.275046 4.109217 1.284098 2.874948 1.287621 2.997729 0.000000 1.778629 5.200501 6.405960 5.874746 6.290148 4.920875 5.665190 0.000000 1.778864 6.405430 5.202431 6.289281 5.875096 5.664738 4.921295 2.661378 0.000000 4.880983 2.376420 3.634986 2.364324 2.904862 1.490359 2.554903 3.696930 4.185535 0.000000 4.881002 3.635860 2.376664 2.903984 2.364564 2.554612 1.490634 4.185525 3.696963 1.447907 0.000000 2.518651 4.254217 5.084865 4.664255 4.954418 3.766580 4.307190 1.363791 2.405221 2.418857 2.825754 0.000000 2.518687 5.084379 4.255742 4.953937 4.664455 4.306864 3.766968 2.405163 1.363755 2.825805 2.418921 1.474832 0.000000 3.929482 2.833033 4.824580 3.490380 4.217288 2.452661 3.826558 2.473328 3.722562 1.384885 2.475566 1.434298 2.519202 0.000000 3.929581 4.825055 2.834793 4.216367 3.490359 3.826197 2.452938 3.722569 2.473365 2.475577 1.384894 2.519194 1.434364 2.908574 0.000000 4.465468 2.568418 5.766790 3.778556 4.918990 2.654775 4.708994 2.769495 4.606473 2.159546 3.469449 2.204846 3.517028 1.092400 4.000619 0.000000 4.465374 5.767856 2.571598 4.917911 3.778568 4.708751 2.655231 4.606363 2.769319 3.469543 2.159695 3.516939 2.204744 4.000620 1.092385 5.092690 0.000000 C6H2N4O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.15359999999993 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1,13.1,14.1/rA:17SO1O1O1O1NNN2N2C3C3C3C3C3C3HH/rB:;;;;s2s4;s3s5;s1;s1;s6;s7s10;s8;s9s12;s10s12;s11s13;s14;s15;/rC:;;;;;;;;;;;;;;;;; 1.0325226 0.3583841 0.2774969 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= 4851 NPrTT= 25520 LenC2= 4334 LenP2D= 14994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.94D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 156 156 156 156 156 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1145.99203234149 -1145.54724296383 0.444789377664 -1146.25379732536 -0.706554361539 -1145.24749141228 1.006305913082 -1146.52475906947 -1.277267657192 -1146.50652709980 0.018231969676 -1146.47320907562 0.033318024173 -1146.59985941677 -0.126650341145 -1146.60309637257 -0.003236955795 -1146.60330910504 -0.000212732474 -1146.60440897013 -0.001099865092 -1146.60447524404 -0.000066273908 -1146.60449293633 -0.000017692293 -1146.60469888337 -0.000205947040 -1146.60469710672 0.000001776650 -1146.60469897189 -0.000001865166 -1146.60469907580 -0.000000103913 -1146.60469917569 -0.000000099883 -1146.60469918187 -0.000000006189 -1146.60469918238 -0.000000000502 -1146.60469918254 -0.000000000162 -1146.60469918259 -0.000000000050 -1146.60469918260 -0.000000000008 -1146.60469918258 0.000000000020 -1146.60469918 24 1.142542124713e+03 -4.783137860185e+03 1.450838949859e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431018. IVT= 99520 IEndB= 99520 NGot= 939524096 MDV= 852258371 LenX= 852258371 LenY= 852231686 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= 13203 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89336925. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.11D-14 1.85D-09 XBig12= 1.02D+03 1.62D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.11D-14 1.85D-09 XBig12= 7.25D+02 7.50D+00. 51 vectors produced by pass 2 Test12= 1.11D-14 1.85D-09 XBig12= 2.22D+00 2.25D-01. 51 vectors produced by pass 3 Test12= 1.11D-14 1.85D-09 XBig12= 6.04D-03 1.53D-02. 51 vectors produced by pass 4 Test12= 1.11D-14 1.85D-09 XBig12= 8.95D-06 4.11D-04. 25 vectors produced by pass 5 Test12= 1.11D-14 1.85D-09 XBig12= 3.22D-09 6.14D-06. 4 vectors produced by pass 6 Test12= 1.11D-14 1.85D-09 XBig12= 1.14D-12 1.27D-07. 1 vectors produced by pass 7 Test12= 1.11D-14 1.85D-09 XBig12= 9.35D-16 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 285 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.859 0.005 130.210 -0.017 11.859 60.078 558.395 -0.084 396.116 -0.069 89.873 151.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT745.800S 2018-04-14T15:02:36.000+02:00 -88.21953 -18.83632 -18.83627 -18.83588 -18.83581 -14.24740 -14.24739 -14.09733 -14.09732 -10.03426 -10.03406 -10.02206 -10.02191 -9.99464 -9.99461 -7.81803 -5.84131 -5.83481 -5.82982 -1.14988 -1.14418 -0.99489 -0.99127 -0.97730 -0.87212 -0.87158 -0.78774 -0.78114 -0.69905 -0.69899 -0.62059 -0.60854 -0.57812 -0.53404 -0.52567 -0.52072 -0.49740 -0.49079 -0.47688 -0.47007 -0.46598 -0.45338 -0.44791 -0.43168 -0.39755 -0.37738 -0.35479 -0.32768 -0.30899 -0.30745 -0.30065 -0.29366 -0.29190 -0.28672 -0.28563 -0.26807 -0.26792 -0.18580 -0.17089 -0.15062 -0.09715 -0.09454 -0.08129 -0.05478 -0.00533 0.03526 0.05296 0.08616 0.09374 0.09445 0.12294 0.13974 0.14513 0.17325 0.19038 0.19047 0.20570 0.21242 0.22990 0.24664 0.27275 0.27953 0.28557 0.28970 0.30847 0.31035 0.33327 0.33876 0.34719 0.35227 0.36263 0.36401 0.36991 0.37391 0.38544 0.42149 0.42314 0.44310 0.45426 0.45748 0.48493 0.48828 0.51311 0.51948 0.52671 0.53124 0.53889 0.54596 0.57328 0.57673 0.59389 0.60344 0.61911 0.63292 0.64154 0.66513 0.67907 0.70777 0.71556 0.72471 0.73666 0.76594 0.79049 0.79694 0.83524 0.83598 0.84057 0.90920 0.94589 0.96773 1.00180 1.02139 1.07548 1.23349 1.24355 1.26139 1.30198 1.35685 1.36518 1.53634 1.53748 1.65923 1.72412 4.97602 5.03021 5.07074 7.20127 22.17812 22.47425 22.52348 22.58349 22.62913 22.68967 31.28133 31.28709 31.43570 31.44321 41.41826 41.41968 41.49563 41.52258 191.42151 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O O N N N N C C C C C C H H 0.577241 -0.164472 -0.164135 -0.163589 -0.163677 0.027194 0.027087 -0.381747 -0.381640 0.336525 0.336856 0.152364 0.152064 -0.408731 -0.408783 0.313786 0.313657 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O O O N N N N C C C C C C 0.577241 -0.164472 -0.164135 -0.163589 -0.163677 0.027194 0.027087 -0.381747 -0.381640 0.336525 0.336856 0.152364 0.152064 -0.094945 -0.095127 0.00000 -2.24424431e+00 -1.48837924e-03 2.52904022e-03 2.15858522e+02 5.40137286e-03 1.30209607e+02 -1.68051051e-02 1.18593680e+01 6.00781089e+01 -3.6596 0.0010 0.0011 0.0021 5.1459 5.9539 43.4205 79.7190 91.2772 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 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 43.4184 79.7157 91.2765 95.1284 175.8738 179.5457 239.6892 266.1437 308.8242 316.1429 364.1171 402.6216 407.1457 499.8368 540.7237 563.0568 610.0628 614.7021 639.2803 643.7438 714.7739 716.3731 727.0707 737.0676 753.1594 755.4389 837.3529 904.4693 919.0471 1003.4410 1092.2573 1205.2590 1214.3761 1225.8533 1237.6984 1279.7063 1347.7679 1387.3525 1396.8800 1441.4112 1462.2584 1529.3639 1600.7841 3192.8746 3194.9226 16.0054 9.6536 15.7941 12.8236 13.9572 15.6459 13.0730 8.6823 12.5760 16.4086 9.5519 9.6555 4.7561 5.4150 11.0693 11.0812 13.4403 11.3424 9.0629 9.4234 7.2242 13.6003 5.9454 6.6210 12.1048 10.5887 4.6651 1.4783 1.4625 9.9509 2.2862 11.0127 12.5635 1.6414 3.6840 10.3597 2.6721 14.4224 13.9346 11.3769 6.2777 10.3081 8.1973 1.0935 1.0937 0.0178 0.0361 0.0775 0.0684 0.2544 0.2972 0.4425 0.3623 0.7067 0.9662 0.7461 0.9222 0.4645 0.7971 1.9069 2.0699 2.9472 2.5251 2.1822 2.3008 2.1746 4.1122 1.8518 2.1193 4.0456 3.5603 1.9272 0.7125 0.7278 5.9033 1.6070 9.4255 10.9161 1.4533 3.3251 9.9958 2.8597 16.3554 16.0200 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