Gaussian 09 GINC-KIMIK2025 CBGUSER 000283041 EM64L-G09RevD.01 30-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 221.04399999999993 0 1 AuxInfo=1/0/N:12,9,11,10,8,1,2,5,7,6,4,3/E:(6,7)/CRV:2.3,4.3,5.3,9.2,10.2,11.1/rA:17ClClSO1NN2N2C3C3C3CCHHHHH/rB:;;;;;s6;s3s5s6;s3s7;s4s5;s1s2s10;s9;s5;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20305.inp" -scrdir="/scratch/" chk=000283041.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 000283041 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 32 16 14 14 14 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 5 6 6 7 9 10 11 12 12 12 11 11 8 9 10 8 10 13 7 8 9 12 11 14 15 16 17 1.7582 1.7583 1.7983 1.7994 1.1952 1.3941 1.4294 1.0235 1.3511 1.3341 1.3179 1.464 1.5412 1.1156 1.1031 1.1031 1.1087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 7 6 3 3 5 3 3 7 4 4 5 1 1 1 2 2 10 9 9 9 15 15 16 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 10 13 13 8 9 5 6 6 7 12 12 5 11 11 2 10 14 10 14 14 15 16 17 16 17 17 87.0227 124.1659 116.1176 119.7165 114.0728 116.1825 118.6699 111.618 129.7121 111.104 120.2394 128.6566 124.8164 123.4502 111.7333 108.9036 107.183 108.9081 107.1813 108.9107 115.5848 112.2515 112.2573 111.1232 107.7291 106.5675 106.569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 10 10 13 13 8 8 13 13 8 7 7 6 6 3 3 3 7 7 7 4 4 4 5 5 5 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 9 9 8 8 8 8 10 10 10 10 7 8 8 9 9 12 12 12 12 12 12 11 11 11 11 11 11 5 6 7 12 3 6 3 6 4 11 4 11 9 3 5 3 12 15 16 17 15 16 17 1 2 14 1 2 14 -179.9958 -0.0076 0.0057 179.9976 -179.951 0.0632 0.0149 -179.9708 0.0274 -179.9827 -179.9374 0.0525 -0.0036 0.008 179.9945 -0.0026 -179.9937 -60.8308 60.6997 179.9373 119.1596 -119.3099 -0.0722 -58.1424 58.6374 -179.7515 121.8675 -121.3527 0.2584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 102 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= 4465 NPrTT= 21585 LenC2= 3792 LenP2D= 12122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.72D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00672 0.01242 0.01250 0.01303 0.01379 0.01534 0.01649 0.01770 0.02289 0.07172 0.07427 0.07758 0.10756 0.13778 0.16000 0.16000 0.16003 0.16040 0.20923 0.22141 0.23217 0.24096 0.24977 0.25000 0.25000 0.25291 0.25692 0.26077 0.26540 0.26996 0.29704 0.30222 0.32059 0.32736 0.33340 0.33345 0.36251 0.40657 0.43767 0.46129 0.46928 0.55636 0.59293 1.03586 RFO step: Lambda=-1.56399544D-05. 1 2 3 0.00351000 0.00001559 0.00000000 0.00000840 0.00000342 0.00000342 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 3.51328 3.51398 3.49885 3.50466 2.35203 2.64341 2.67490 1.93095 2.64648 2.51175 2.50979 2.82726 2.92455 2.07649 2.08769 2.08768 2.08181 1.46252 2.21093 2.02354 2.04871 1.96562 2.00866 2.07636 2.00670 2.20012 1.98127 2.12289 2.17903 2.19260 2.16071 1.92988 1.94194 1.90885 1.84983 1.90825 1.84965 2.00470 1.94670 1.94673 1.89259 1.88167 1.89753 1.89758 3.14145 -0.00013 0.00009 -3.14156 -3.14020 0.00138 0.00044 -3.14116 -0.00004 3.13926 -3.14067 -0.00138 -0.00007 0.00014 -3.14144 -0.00003 -3.14157 -1.05352 1.05166 3.14070 2.08800 -2.09000 -0.00095 -1.05776 1.07255 -3.13453 2.08609 -2.06679 0.00931 -0.00043 -0.00037 -0.00021 -0.00030 -0.00073 0.00033 -0.00025 0.00008 0.00171 -0.00075 -0.00118 -0.00009 -0.00098 0.00015 -0.00004 -0.00004 0.00003 0.00034 -0.00020 0.00006 0.00013 0.00017 -0.00033 -0.00055 -0.00032 0.00088 0.00015 -0.00027 0.00012 -0.00013 -0.00023 0.00036 -0.00018 0.00003 -0.00008 -0.00003 -0.00006 0.00029 -0.00001 -0.00001 0.00017 0.00002 -0.00009 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00015 -0.00007 0.00003 0.00010 -0.00012 -0.00003 0.00154 0.00158 0.00115 0.00065 0.00064 -0.00014 -0.00092 0.00019 0.00257 -0.00153 -0.00099 0.00044 -0.00267 0.00039 -0.00023 -0.00023 -0.00007 -0.00081 0.00034 -0.00035 0.00001 -0.00091 -0.00015 -0.00104 0.00119 -0.00015 0.00068 0.00027 -0.00094 -0.00009 -0.00142 0.00151 -0.00181 -0.00001 -0.00077 -0.00004 -0.00080 0.00331 -0.00054 -0.00054 -0.00087 0.00019 0.00093 0.00093 -0.00003 -0.00004 0.00003 0.00002 0.00003 0.00004 -0.00001 0.00000 0.00014 -0.00035 0.00017 -0.00032 -0.00001 0.00004 0.00002 -0.00002 -0.00001 0.00029 -0.00022 0.00003 0.00028 -0.00023 0.00002 0.00155 -0.00071 0.00039 0.00203 -0.00023 0.00087 -0.00163 -0.00139 -0.00112 -0.00135 -0.00080 0.00099 -0.00026 0.00009 0.00256 -0.00051 -0.00152 -0.00024 -0.00224 0.00010 0.00001 0.00001 0.00008 0.00141 -0.00102 0.00051 0.00051 0.00158 -0.00147 -0.00199 -0.00185 0.00384 0.00033 -0.00122 0.00089 -0.00046 -0.00012 0.00061 0.00002 0.00026 -0.00008 -0.00010 -0.00013 0.00004 0.00022 0.00020 0.00152 0.00000 -0.00101 -0.00102 0.00001 0.00031 -0.00027 -0.00010 0.00029 -0.00005 0.00037 0.00003 -0.00529 0.00465 -0.00537 0.00457 0.00005 -0.00028 0.00005 0.00019 0.00002 -0.00013 0.00016 0.00000 0.00005 0.00035 0.00019 0.00938 0.00950 0.00928 -0.00034 -0.00023 -0.00044 -0.00009 0.00019 0.00003 -0.00070 -0.00016 0.00085 -0.00118 0.00027 0.00513 -0.00204 -0.00251 0.00021 -0.00492 0.00050 -0.00022 -0.00022 0.00001 0.00060 -0.00068 0.00016 0.00053 0.00067 -0.00163 -0.00302 -0.00066 0.00369 0.00101 -0.00096 -0.00005 -0.00057 -0.00156 0.00210 -0.00179 0.00024 -0.00087 -0.00015 -0.00094 0.00334 -0.00032 -0.00034 0.00065 0.00019 -0.00008 -0.00009 -0.00002 0.00027 -0.00024 -0.00008 0.00031 -0.00001 0.00036 0.00004 -0.00515 0.00430 -0.00520 0.00425 0.00004 -0.00024 0.00007 0.00017 0.00001 0.00016 -0.00006 0.00003 0.00033 0.00011 0.00021 0.01093 0.00878 0.00967 0.00169 -0.00046 0.00042 3.51319 3.51417 3.49888 3.50397 2.35187 2.64426 2.67372 1.93122 2.65161 2.50970 2.50728 2.82747 2.91963 2.07699 2.08747 2.08746 2.08182 1.46313 2.21025 2.02370 2.04924 1.96630 2.00704 2.07334 2.00604 2.20381 1.98228 2.12194 2.17897 2.19203 2.15915 1.93198 1.94015 1.90909 1.84896 1.90810 1.84871 2.00804 1.94637 1.94638 1.89324 1.88185 1.89745 1.89749 3.14144 0.00014 -0.00015 3.14154 -3.13989 0.00137 0.00080 -3.14113 -0.00519 -3.13963 3.13731 0.00287 -0.00003 -0.00010 -3.14137 0.00014 -3.14156 -1.05337 1.05160 3.14074 2.08834 -2.08988 -0.00074 -1.04682 1.08133 -3.12486 2.08778 -2.06725 0.00973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001709 0.000352 0.008987 0.003508 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.518625e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 4 5 5 5 6 6 7 9 10 11 12 12 12 11 11 8 9 10 8 10 13 7 8 9 12 11 14 15 16 17 1.8591 1.8595 1.8515 1.8546 1.2446 1.3988 1.4155 1.0218 1.4005 1.3292 1.3281 1.4961 1.5476 1.0988 1.1048 1.1048 1.1016 -DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0017|-DE/DX = -0.0007|-DE/DX = -0.0012|-DE/DX = -0.0001|-DE/DX = -0.001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 8 8 8 10 7 6 3 3 5 3 3 7 4 4 5 1 1 1 2 2 10 9 9 9 15 15 16 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 10 13 13 8 9 5 6 6 7 12 12 5 11 11 2 10 14 10 14 14 15 16 17 16 17 17 83.7965 126.6771 115.9402 117.3827 112.6219 115.0879 118.9667 114.9755 126.0578 113.5181 121.6328 124.849 125.6266 123.7994 110.5738 111.2652 109.369 105.9876 109.3347 105.977 114.861 111.5375 111.5392 108.4376 107.8116 108.7202 108.7233 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0009|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 9 9 8 8 10 10 13 13 8 8 13 13 8 7 7 6 6 3 3 3 7 7 7 4 4 4 5 5 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 7 7 9 9 9 9 9 9 10 10 10 10 10 8 8 9 9 8 8 8 8 10 10 10 10 7 8 8 9 9 12 12 12 12 12 12 11 11 11 11 11 5 6 7 12 3 6 3 6 4 11 4 11 9 3 5 3 12 15 16 17 15 16 17 1 2 14 1 2 179.9921 -0.0073 0.005 180.0016 -179.9205 0.0788 0.0253 -179.9754 -0.0022 -180.1339 180.0527 -0.079 -0.0039 0.008 -179.9913 -0.0019 -179.9985 -60.3624 60.2557 179.9491 119.6338 -119.748 -0.0547 -60.6049 61.4526 -179.5954 119.5239 -118.4186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.04399999999993 AuxInfo=1/0/N:12,9,11,10,8,1,2,5,7,6,4,3/E:(6,7)/CRV:2.3,4.3,5.3,9.2,10.2,11.1/rA:17ClClSO1NN2N2C3C3C3CCHHHHH/rB:;;;;;s6;s3s5s6;s3s7;s4s5;s1s2s10;s9;s5;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.861104 0.000000 6.313912 6.306631 0.000000 3.072933 3.076950 4.684688 0.000000 3.694185 3.689600 2.753672 2.328619 0.000000 5.472882 5.471968 2.604059 2.912985 2.469772 0.000000 6.772514 6.770559 2.585083 4.249295 3.608765 1.351080 0.000000 4.895976 4.891929 1.798263 2.899812 1.394090 1.334060 2.252896 0.000000 7.294689 7.290004 1.799426 5.091679 3.841296 2.265764 1.317928 2.477002 0.000000 2.658490 2.658524 4.120824 1.195201 1.429385 3.053203 4.381300 2.494952 4.937620 0.000000 1.758203 1.758278 5.170506 2.415463 2.459644 4.557613 5.858343 3.798399 6.274596 1.541187 0.000000 8.717422 8.712011 2.834574 6.547126 5.249565 3.681073 2.508161 3.916315 1.464039 6.394329 7.701107 0.000000 3.864999 3.857361 2.786383 3.218245 1.023461 3.325305 4.299304 2.060863 4.248804 2.130957 2.565479 5.545299 0.000000 2.367939 2.368042 5.001940 3.347502 2.572428 4.970875 6.174718 3.962719 6.362770 2.259399 1.115622 7.718681 2.218980 0.000000 8.975484 9.249115 3.112034 7.081811 5.640770 4.302737 3.231501 4.384587 2.140890 6.846044 8.078846 1.103121 5.827733 8.013441 0.000000 9.254085 8.968231 3.111098 7.081522 5.640480 4.303267 3.232302 4.384439 2.140950 6.845773 8.078568 1.103108 5.827183 8.014162 1.781806 0.000000 9.303918 9.299537 3.791240 6.928932 5.950004 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10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74385 1.22401 0.97428 1.01150 1.09165 0.90847 1.79724 1.80186 1.78905 0.22759 0.22699 0.22820 0.85547 0.91709 0.75210 0.82652 0.89581 0.59886 0.74385 1.22401 0.97428 1.01150 1.09164 0.90846 1.79731 1.80193 1.78891 0.22759 0.22698 0.22821 0.85635 0.91794 0.75035 0.82814 0.89731 0.59591 0.74106 1.22732 0.97807 1.00704 1.08708 0.86034 1.79231 1.79833 1.80587 0.21113 0.20985 0.20956 0.62876 0.71054 0.79565 0.33297 0.54953 0.84759 1.13249 0.85913 0.98497 0.82440 1.32251 1.08309 0.99466 0.38588 0.16149 0.32406 1.15916 0.83113 0.82715 0.72443 0.95111 0.99248 1.17310 0.09333 0.15396 0.47391 1.15989 0.83014 0.90321 0.74966 0.91119 1.06159 0.90874 0.02636 0.17638 0.27106 1.15990 0.83014 0.90508 0.74966 0.89180 1.10449 0.88761 0.02142 0.21392 0.26835 1.17446 0.81416 0.78398 0.39726 0.85693 0.85123 0.85246 -0.01110 0.15146 0.24724 1.17457 0.81397 0.79120 0.42452 0.93408 0.80055 0.81395 -0.07487 0.10121 0.27321 1.17447 0.81413 0.78967 0.17928 0.86911 0.87457 0.76805 0.00954 0.01663 0.15518 1.17437 0.81390 0.71614 0.95963 0.86227 0.96732 0.77647 0.16124 0.33082 0.09275 1.17413 0.81438 0.72354 0.70851 0.86096 0.95886 0.94078 0.11749 0.24212 0.18368 0.48932 0.17936 0.50320 0.17648 0.50455 0.24691 0.50456 0.24693 0.49962 0.23139 -2.4452 6.6949 -0.0022 7.1274 -81.2930 -94.2391 -90.9484 0.8721 0.0241 0.0204 7.5338 -5.4123 -2.1216 0.8721 0.0241 0.0204 -211.7148 -27.0492 0.1581 -21.3329 10.8097 0.0655 -35.9332 -18.7841 0.0587 0.0016 -4542.2339 -466.7082 -392.0644 6.7476 0.6073 77.1703 0.7888 0.1905 0.7163 -901.1685 -862.5337 -146.3909 0.3114 0.2035 6.6491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.04399999999993 AuxInfo=1/0/N:12,9,11,10,8,1,2,5,7,6,4,3/E:(6,7)/CRV:2.3,4.3,5.3,9.2,10.2,11.1/rA:17ClClSO1NN2N2C3C3C3CCHHHHH/rB:;;;;;s6;s3s5s6;s3s7;s4s5;s1s2s10;s9;s5;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.069518 0.000000 6.408256 6.389669 0.000000 3.244255 3.250950 4.812786 0.000000 3.769276 3.758655 2.809529 2.367540 0.000000 5.567990 5.560387 2.696839 2.927000 2.431489 0.000000 6.908285 6.897848 2.677530 4.307499 3.621629 1.400458 0.000000 5.002534 4.990402 1.851510 2.978071 1.398832 1.329160 2.271551 0.000000 7.395383 7.380174 1.854587 5.153563 3.851255 2.302713 1.328123 2.474969 0.000000 2.785672 2.785406 4.178119 1.244642 1.415496 3.027270 4.405742 2.515102 4.953127 0.000000 1.859148 1.859520 5.179478 2.467237 2.436871 4.528560 5.875825 3.797398 6.271297 1.547603 0.000000 8.853492 8.836583 2.930595 6.629571 5.310722 3.733841 2.504625 3.955984 1.496124 6.447361 7.742587 0.000000 3.863678 3.848714 2.830672 3.239924 1.021813 3.298604 4.324871 2.061872 4.274322 2.092413 2.488946 5.638063 0.000000 2.406077 2.406260 4.952921 3.380329 2.528414 4.901652 6.147580 3.917003 6.313571 2.243301 1.098832 7.723983 2.122276 0.000000 9.105842 9.384042 3.194772 7.174247 5.713641 4.356261 3.229615 4.428146 2.161584 6.908578 8.129464 1.104760 5.935612 8.029998 0.000000 9.398927 9.084252 3.193973 7.173646 5.713299 4.356640 3.230226 4.427980 2.161597 6.908046 8.128154 1.104750 5.935090 8.030428 1.785394 0.000000 9.364977 9.349939 3.850049 6.909426 5.927137 3.988290 2.603840 4.530934 2.120039 6.918370 8.314230 1.101646 6.393932 8.418549 1.793137 1.793164 0.000000 1.5619126 0.2375336 0.2364849 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= 148 148 148 148 148 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 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= 4465 NPrTT= 21585 LenC2= 3768 LenP2D= 12012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.90D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 148 148 148 148 148 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1750.06863050030 -1749.44809896690 0.620531533394 -1749.98562998529 -0.537531018382 -1750.31221190228 -0.326581916996 -1750.30655863468 0.005653267601 -1750.30637924192 0.000179392759 -1750.33486712073 -0.028487878806 -1750.33523679679 -0.000369676060 -1750.33526824595 -0.000031449159 -1750.33527107159 -0.000002825643 -1750.33545108019 -0.000180008597 -1750.33545119531 -0.000000115119 -1750.33545112560 0.000000069707 -1750.33545131552 -0.000000189922 -1750.33545132900 -0.000000013483 -1750.33545132947 -0.000000000466 -1750.33545132966 -0.000000000193 -1750.33545132967 -0.000000000006 -1750.33545132968 -0.000000000016 -1750.33545133 19 1.745682923690e+03 -6.046189457326e+03 1.597867205891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181520. IVT= 91580 IEndB= 91580 NGot= 939524096 MDV= 868204437 LenX= 868204437 LenY= 868180280 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.62010524e-01 2.63396958e+00 -8.56205388e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 16 8 7 7 7 6 6 6 6 6 1 1 1 1 1 0.022960125 -0.006115072 0.044457893 0.022770187 -0.005852967 -0.044642436 -0.000840918 0.038229615 -0.000076059 -0.003945604 -0.075753020 0.000026658 0.004935316 -0.008322610 0.000008756 0.038675726 -0.007922051 0.000017370 -0.027404254 -0.019423874 0.000019913 -0.007643978 -0.004181223 0.000010553 0.009888761 0.001175150 0.000004338 -0.011268984 0.078004799 -0.000010008 -0.030543784 0.022906713 0.000200732 -0.024734287 -0.005762004 0.000000681 0.002177875 -0.002216006 0.000015928 -0.001458230 -0.010021683 -0.000036112 0.000622718 0.002097952 0.000775498 0.000629745 0.002096447 -0.000778597 0.005179584 0.001059836 0.000004891 0.078004799 0.021567938 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1750.35517578130 -1750.35528617176 -0.000110390457 -1750.35521099975 0.000075172006 -1750.35531275202 -0.000101752267 -1750.35531588737 -0.000003135349 -1750.35540454331 -0.000088655935 -1750.35540364099 0.000000902318 -1750.35540443539 -0.000000794399 -1750.35540478915 -0.000000353767 -1750.35540483278 -0.000000043627 -1750.35540483570 -0.000000002916 -1750.35540483603 -0.000000000337 -1750.35540483606 -0.000000000032 -1750.35540483604 0.000000000028 -1750.35540484 14 1.744872005624e+03 -6.001240898348e+03 1.575924167805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181520. IVT= 91580 IEndB= 91580 NGot= 939524096 MDV= 868204437 LenX= 868204437 LenY= 868180280 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.728504 -100.728429 -88.151126 -18.782700 -14.099530 -14.057205 -14.054758 -10.056774 -10.048069 -10.033881 -9.999279 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0.884631 0.928165 0.929892 0.987679 0.996145 1.035336 1.057449 1.094346 1.137663 1.206823 1.266496 1.358725 1.457887 1.643591 5.054801 5.070368 5.146237 5.848034 5.861353 5.870971 5.876849 5.883541 5.893599 7.387377 8.595587 8.656952 22.348397 22.373060 22.397439 22.500871 22.599105 31.405501 31.425730 31.498962 41.503954 191.644986 217.470308 217.529655 137.017034 137.017035 121.095918 29.116508 22.044970 22.046927 22.046716 15.957981 15.958243 15.955915 15.955497 15.955810 21.398519 21.398530 18.392576 20.478746 20.478747 20.497821 20.497828 20.499006 20.499017 17.455836 17.459540 17.470835 2.417873 2.024605 2.146057 2.337424 2.029464 3.158177 2.222758 1.759886 2.094900 2.144499 1.715275 1.855596 1.456306 1.577289 1.550951 1.829291 1.364092 1.601487 1.436128 1.963312 2.351060 1.629866 1.342993 1.780819 2.336520 2.423145 2.360867 2.538313 1.869993 1.950833 2.265957 1.815730 2.388981 2.225088 2.831313 2.127269 1.992135 2.253424 2.705731 2.428831 1.603398 1.561298 1.632069 2.120401 1.876635 1.003702 1.911866 1.047468 1.504085 1.475359 1.757078 1.339468 1.422786 1.246267 1.365789 2.281612 1.887447 2.463882 1.430576 1.711603 2.242736 1.570025 2.495342 2.169307 2.655561 2.519390 2.728562 2.973766 2.282424 2.410668 3.686650 2.622903 2.048452 2.375471 2.934818 2.413918 2.328413 2.135571 2.837866 2.682868 2.277978 3.184550 2.990620 3.096916 2.610730 2.651107 2.794464 2.681819 2.789059 2.641936 2.644695 2.846648 2.950366 2.970511 3.779137 3.054837 3.158775 2.525700 2.740917 2.767024 2.763243 2.719231 3.916961 3.814258 3.964337 5.113424 13.839023 13.892812 13.870298 16.525163 16.513809 16.555020 16.516994 16.519157 16.579358 29.778498 34.760292 34.761358 57.408655 57.405238 57.407751 57.381343 57.385876 80.086340 80.079519 80.044528 105.845925 495.258475 561.685976 561.750331 1.744872005624D+03 PT363.200S 2018-03-30T16:51:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl S O N N N C C C C C H H H H H 0.129463 0.129317 0.207022 -0.072679 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-0.04533 -0.00010 0.00474 -0.00010 0.05877 -0.00004 -0.03420 0.01792 -0.00004 -0.15079 0.00005 0.00462 -0.00012 -0.00385 -0.00009 0.00049 -0.03140 0.03844 0.00000 -0.05113 0.00008 -0.02950 -0.00015 -0.03702 0.00062 0.39649 0.00756 0.04773 -0.39809 0.00583 0.61491 -1.29176 -0.62310 -1.14804 0.00078 -0.30730 1.04744 0.05780 0.05471 0.70475 0.03523 -0.00127 -0.14451 -0.18333 0.37773 0.00759 -0.29472 -0.27321 0.07249 0.32772 0.09344 0.07272 0.24277 -0.31433 -0.08024 -0.00614 0.81087 0.07036 0.00415 -0.28719 -0.71963 0.18787 -0.00274 -0.28507 0.00390 -0.00276 -0.12285 0.13681 -0.00174 -0.04446 -0.04173 -0.15423 -0.00926 0.03429 0.07245 0.02017 -0.30652 -0.10541 -1.22716 0.92517 -0.05560 -0.00015 -0.13752 -0.33291 -0.00205 1.71711 -1.42822 -0.42428 0.17764 -0.77112 -0.18123 0.09510 -0.02679 -0.00006 -0.03103 0.10238 0.00038 -0.00015 0.01029 0.00385 0.00008 0.00000 -0.06956 -0.01633 -0.00015 -0.05993 -0.04532 -0.02325 0.00036 -0.12941 -0.04787 0.01845 0.01800 -0.00117 -0.01405 -0.00347 -0.00004 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74387 1.22398 0.97465 1.01158 1.09433 0.91635 1.79661 1.80279 1.78718 0.22794 0.22729 0.22875 0.84358 0.92450 0.72302 0.83903 0.93848 0.62749 0.74387 1.22398 0.97464 1.01158 1.09430 0.91640 1.79684 1.80286 1.78687 0.22792 0.22728 0.22878 0.84650 0.92543 0.71909 0.84360 0.94017 0.62162 0.74110 1.22726 0.97883 1.00672 1.09127 0.86784 1.79144 1.79648 1.80650 0.21159 0.21047 0.20968 0.61271 0.68184 0.80029 0.36008 0.54484 0.86848 1.13259 0.85906 0.98832 0.84930 1.32746 1.04404 0.98720 0.40784 0.18280 0.33713 1.15916 0.83113 0.82856 0.71932 0.95423 0.99661 1.16782 0.09073 0.15128 0.46962 1.16000 0.83003 0.91110 0.76876 0.89232 1.04688 0.90451 0.04546 0.16792 0.27416 1.16003 0.83003 0.91286 0.77484 0.87427 1.07999 0.88385 0.04650 0.20563 0.27852 1.17454 0.81414 0.78442 0.41166 0.84321 0.84365 0.84196 -0.00447 0.14274 0.24255 1.17469 0.81396 0.79203 0.45453 0.91834 0.78578 0.79101 -0.06335 0.09519 0.26707 1.17452 0.81421 0.79010 0.19476 0.85639 0.86412 0.76322 0.00712 0.01053 0.15922 1.17459 0.81387 0.71843 0.97064 0.82237 0.95728 0.72537 0.15769 0.27133 0.12329 1.17416 0.81438 0.72547 0.71683 0.84336 0.96194 0.93993 0.11832 0.23259 0.18685 0.49133 0.17840 0.51014 0.17456 0.50399 0.24941 0.50400 0.24943 0.50234 0.22754 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl S O N N N C C C C C H H H H H 0.068617 0.068262 0.192597 -0.115719 -0.368457 -0.001135 -0.046510 -0.094390 -0.029251 0.365809 -0.734857 -0.713832 0.330265 0.315308 0.246598 0.246574 0.270121 0.00000 -1.18100314e+00 2.64889442e+00 -1.86297060e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0018 6.7328 -0.0005 7.3717 -82.4624 -94.5041 -91.3351 1.1225 0.0546 0.0435 6.9714 -5.0702 -1.9012 1.1225 0.0546 0.0435 -225.3592 -34.6776 0.3120 -26.3177 8.8376 0.1640 -36.3880 -21.1168 0.1137 0.0307 -4672.7109 -499.4974 -435.1275 -3.2596 1.6077 72.7182 1.4981 0.4580 1.3145 -925.0390 -884.2197 -160.7347 0.5249 0.3512 6.9366 0 -1750.3554048 6.941E-9 5.575E-4 5.1830764,-3.769571,-1.4135054,0.8345727,0.0405822,0.0323134 C01 [X(C5H5Cl2N3O1S1)] -1.1810031 2.6488944 -0.0001863 @ -0.000149594 0.000045957 -0.000420194 -0.000133189 0.000024787 0.000355431 -0.000083901 -0.000391678 -0.000005406 0.000069850 0.000721693 0.000086316 0.000335013 0.000414501 0.000037579 0.001454025 0.001140125 -0.000003695 -0.002366222 0.000739145 -0.000008740 -0.000027776 -0.001424356 0.000009889 0.000774840 -0.000820684 0.000009370 0.000567262 0.000030825 -0.000208072 -0.000677646 -0.000812618 0.000131297 0.000225158 0.000163378 0.000001985 -0.000017323 0.000085437 0.000008504 0.000159243 0.000160035 0.000005895 -0.000001721 -0.000054380 -0.000018021 -0.000001896 -0.000056824 0.000017155 -0.000126123 0.000034656 0.000000707 221.04399999999993 AuxInfo=1/0/N:12,9,11,10,8,1,2,5,7,6,4,3/E:(6,7)/CRV:2.3,4.3,5.3,9.2,10.2,11.1/rA:17ClClSO1NN2N2C3C3C3CCHHHHH/rB:;;;;;s6;s3s5s6;s3s7;s4s5;s1s2s10;s9;s5;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000283041 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H5Cl2N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.04399999999993 0 1 AuxInfo=1/0/N:12,9,11,10,8,1,2,5,7,6,4,3/E:(6,7)/CRV:2.3,4.3,5.3,9.2,10.2,11.1/rA:17ClClSO1NN2N2C3C3C3CCHHHHH/rB:;;;;;s6;s3s5s6;s3s7;s4s5;s1s2s10;s9;s5;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20643.inp" -scrdir="/scratch/" chk=000283041-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 000283041 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 32 16 14 14 14 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 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 (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| 0.002324 0.000558 0.033369 0.012352 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.848503e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 930.0893034052 154 344 154 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 0 221.04399999999993 AuxInfo=1/0/N:12,9,11,10,8,1,2,5,7,6,4,3/E:(6,7)/CRV:2.3,4.3,5.3,9.2,10.2,11.1/rA:17ClClSO1NN2N2C3C3C3CCHHHHH/rB:;;;;;s6;s3s5s6;s3s7;s4s5;s1s2s10;s9;s5;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.069518 0.000000 6.408255 6.389669 0.000000 3.244256 3.250951 4.812786 0.000000 3.769276 3.758655 2.809529 2.367540 0.000000 5.567991 5.560388 2.696839 2.927000 2.431489 0.000000 6.908285 6.897848 2.677530 4.307498 3.621628 1.400457 0.000000 5.002534 4.990401 1.851511 2.978070 1.398832 1.329160 2.271551 0.000000 7.395383 7.380174 1.854587 5.153562 3.851254 2.302712 1.328123 2.474970 0.000000 2.785673 2.785407 4.178119 1.244642 1.415496 3.027270 4.405742 2.515102 4.953126 0.000000 1.859148 1.859520 5.179478 2.467237 2.436870 4.528561 5.875825 3.797397 6.271297 1.547603 0.000000 8.853491 8.836582 2.930594 6.629571 5.310721 3.733841 2.504625 3.955984 1.496123 6.447361 7.742587 0.000000 3.863678 3.848714 2.830672 3.239925 1.021814 3.298605 4.324871 2.061872 4.274322 2.092414 2.488946 5.638063 0.000000 2.406077 2.406260 4.952921 3.380328 2.528414 4.901652 6.147580 3.917002 6.313571 2.243301 1.098832 7.723983 2.122276 0.000000 9.105841 9.384042 3.194772 7.174247 5.713641 4.356260 3.229615 4.428146 2.161584 6.908578 8.129464 1.104760 5.935612 8.029997 0.000000 9.398927 9.084252 3.193973 7.173646 5.713299 4.356640 3.230227 4.427981 2.161597 6.908046 8.128154 1.104751 5.935091 8.030428 1.785395 0.000000 9.364977 9.349940 3.850049 6.909426 5.927137 3.988290 2.603841 4.530935 2.120040 6.918370 8.314230 1.101647 6.393932 8.418549 1.793137 1.793164 0.000000 C5H5Cl2N3OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.04399999999993 AuxInfo=1/0/N:12,9,11,10,8,1,2,5,7,6,4,3/E:(6,7)/CRV:2.3,4.3,5.3,9.2,10.2,11.1/rA:17ClClSO1NN2N2C3C3C3CCHHHHH/rB:;;;;;s6;s3s5s6;s3s7;s4s5;s1s2s10;s9;s5;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; 1.5619122 0.2375337 0.2364849 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= 4465 NPrTT= 21585 LenC2= 3768 LenP2D= 12012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.90D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 147 148 148 148 148 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1750.08310048414 -1748.95280699828 1.130293485864 -1749.73892510008 -0.786118101807 -1750.33676308196 -0.597837981881 -1750.32570546429 0.011057617669 -1750.33230439819 -0.006598933895 -1750.35376849246 -0.021464094274 -1750.35519112693 -0.001422634468 -1750.35528301132 -0.000091884391 -1750.35529493242 -0.000011921094 -1750.35538796486 -0.000093032444 -1750.35538769317 0.000000271688 -1750.35538810859 -0.000000415417 -1750.35538820301 -0.000000094422 -1750.35538823478 -0.000000031771 -1750.35538824013 -0.000000005348 -1750.35538824019 -0.000000000056 -1750.35538824024 -0.000000000060 -1750.35538824024 0.000000000001 -1750.35538824 19 1.744872123126e+03 -6.001240991391e+03 1.575924176620e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181768. IVT= 91828 IEndB= 91828 NGot= 939524096 MDV= 868204189 LenX= 868204189 LenY= 868180032 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= 11935 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73095351. 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= 11935 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= 1.02D-14 1.85D-09 XBig12= 3.51D+02 1.44D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.02D-14 1.85D-09 XBig12= 1.14D+02 2.94D+00. 51 vectors produced by pass 2 Test12= 1.02D-14 1.85D-09 XBig12= 7.95D-01 1.33D-01. 51 vectors produced by pass 3 Test12= 1.02D-14 1.85D-09 XBig12= 8.56D-04 4.06D-03. 48 vectors produced by pass 4 Test12= 1.02D-14 1.85D-09 XBig12= 3.76D-07 7.93D-05. 14 vectors produced by pass 5 Test12= 1.02D-14 1.85D-09 XBig12= 5.31D-11 1.02D-06. 3 vectors produced by pass 6 Test12= 1.02D-14 1.85D-09 XBig12= 1.07D-14 3.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 269 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.105 -4.832 90.103 -4.437 10.529 88.751 292.797 -19.913 210.588 -18.558 66.185 203.496 (Enter /mnt/data/applications/G09/g09/l716.exe) PT498.300S 2018-03-30T16:53:53.000+02:00 -100.72850 -100.72842 -88.15112 -18.78270 -14.09953 -14.05721 -14.05477 -10.05678 -10.04806 -10.03388 -9.99928 -9.93098 -9.20698 -9.20691 -7.75227 -7.03361 -7.03354 -7.01906 -7.01898 -7.01814 -7.01806 -5.77349 -5.77042 -5.76375 -1.00378 -0.97659 -0.91331 -0.84066 -0.79073 -0.76891 -0.75839 -0.68739 -0.67802 -0.60060 -0.58868 -0.52825 -0.51130 -0.48142 -0.44935 -0.42802 -0.42673 -0.42070 -0.40261 -0.40001 -0.38993 -0.37042 -0.36813 -0.31949 -0.30591 -0.28959 -0.28664 -0.28234 -0.27925 -0.27918 -0.25134 -0.24189 -0.23025 -0.11531 -0.08100 -0.07364 -0.06874 -0.02634 0.00392 0.00917 0.02227 0.07542 0.08054 0.11107 0.12021 0.13092 0.13480 0.15617 0.18360 0.20347 0.22229 0.23388 0.23599 0.23779 0.25568 0.26858 0.29718 0.30411 0.31356 0.31930 0.34249 0.35988 0.36077 0.38188 0.39470 0.41346 0.45042 0.48321 0.49040 0.49357 0.50285 0.53161 0.54842 0.55005 0.56822 0.57371 0.57885 0.59239 0.61268 0.62200 0.64463 0.67900 0.69449 0.71446 0.71705 0.72342 0.74698 0.76846 0.76922 0.81761 0.83632 0.87313 0.88463 0.92817 0.92996 0.98774 0.99617 1.03534 1.05744 1.09435 1.13769 1.20683 1.26649 1.35869 1.45790 1.64356 5.05480 5.07036 5.14622 5.84803 5.86138 5.87098 5.87688 5.88356 5.89359 7.38736 8.59559 8.65696 22.34839 22.37306 22.39744 22.50087 22.59910 31.40549 31.42573 31.49895 41.50395 191.64499 217.47031 217.52966 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl S O N N N C C C C C H H H H H 0.068579 0.068215 0.192389 -0.115683 -0.368346 -0.001114 -0.046513 -0.094317 -0.029216 0.365743 -0.734740 -0.713851 0.330246 0.315303 0.246605 0.246580 0.270120 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl S O N N N C C C C C 0.068579 0.068215 0.192389 -0.115683 -0.038100 -0.001114 -0.046513 -0.094317 -0.029216 0.365743 -0.419436 0.049453 0.00000 -1.27894642e+00 1.87981472e+00 1.80048988e+00 1.85104633e+02 -4.83160055e+00 9.01033987e+01 -4.43664704e+00 1.05293838e+01 8.87514832e+01 -18.8616 -4.1302 0.0015 0.0023 0.0025 3.4022 9.2699 16.1578 51.7577 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 -18.0222 10.6564 51.7187 89.4010 125.4186 149.8215 171.4051 213.8602 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