Gaussian 09 GINC-KIMIK2022 CBGUSER 000216901 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 160.15269999999998 0 1 AuxInfo=1/0/N:10,8,11,7,5,6,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:17SON2NC3C3C3C3C3C3C3HHHHHH/rB:;s2;;s3;s1s5;s5;s6;s2s4s7;s8;s1s10;s7;s8;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4907.inp" -scrdir="/scratch/" chk=000216901.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 000216901 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 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 (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 2 3 4 4 4 5 5 6 7 7 8 8 10 10 11 6 11 3 9 5 9 16 17 6 7 8 9 12 10 13 11 14 15 1.7433 1.7319 1.3952 1.4145 1.3486 1.368 1.0036 1.0048 1.4397 1.4475 1.37 1.3822 1.0665 1.4401 1.0813 1.3647 1.0817 1.0767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 2 9 9 16 3 3 6 1 1 5 5 5 9 6 6 10 2 2 4 8 8 11 1 1 10 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 9 5 16 17 17 6 7 7 5 8 8 9 12 12 10 13 13 4 7 7 11 14 14 10 15 15 92.7969 107.2283 108.3473 120.5591 120.5962 118.8445 123.061 110.1307 126.8083 119.9732 110.274 129.7527 104.6338 125.9629 129.4033 112.9272 124.8194 122.2534 114.9368 109.6599 135.4032 113.4336 121.6407 124.9257 110.5682 121.4159 128.0159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 9 3 3 2 2 16 16 17 17 3 3 7 7 3 3 6 6 1 1 5 5 5 5 12 12 6 6 13 13 8 8 14 14 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 6 6 11 11 3 9 9 5 5 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 8 10 15 5 4 7 6 7 2 7 2 7 1 8 1 8 9 12 9 12 10 13 10 13 2 4 2 4 11 14 11 14 1 15 1 15 179.9903 -0.0124 0.0117 -179.9977 -0.017 179.9935 -0.0017 -179.9944 0.0289 179.9063 -0.1001 0.0724 -179.934 0.0463 -179.9505 -179.9811 0.0222 -0.0292 179.9956 179.9952 0.02 0.01 -179.9909 -179.993 0.0061 0.0181 -179.9757 179.992 -0.0018 -0.0013 179.9993 179.9996 0.0001 -0.0081 -179.998 179.9913 0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 102 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= 3403 NPrTT= 17268 LenC2= 3140 LenP2D= 10959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.45D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01564 0.01608 0.01653 0.01700 0.01758 0.01872 0.01955 0.02005 0.02069 0.02114 0.02115 0.02144 0.02174 0.02274 0.12314 0.15610 0.16000 0.16011 0.16023 0.16056 0.16836 0.22298 0.23721 0.24143 0.25055 0.25217 0.27321 0.28642 0.31174 0.34863 0.35813 0.35855 0.36505 0.37660 0.39320 0.39573 0.41752 0.42734 0.46924 0.47331 0.47901 0.49357 0.51947 0.56081 0.57992 RFO step: Lambda=-8.73080188D-06. 1 2 3 0.00184167 0.00000368 0.00000000 0.00000250 0.00000038 0.00000038 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 3.42951 3.39048 2.80010 2.64743 2.58146 2.59463 1.91709 1.92090 2.74870 2.72355 2.63242 2.62914 2.05180 2.71818 2.06550 2.61992 2.06454 2.05720 1.56984 1.88933 1.81206 2.10735 2.08723 2.08860 2.09197 1.97257 2.21865 2.11090 1.93302 2.23926 1.83200 2.22353 2.22765 1.98928 2.14112 2.15278 2.01772 1.91882 2.34664 1.97579 2.15924 2.14815 1.95684 2.07405 2.25229 3.14154 -0.00011 0.00012 -3.14154 -0.00010 3.14158 0.00006 -3.14153 0.00012 3.14103 -0.00065 0.00014 -3.14154 0.00026 -3.14127 -3.14139 0.00026 -0.00009 -3.14159 3.14156 0.00006 0.00007 -3.14153 -3.14158 0.00000 0.00002 -3.14150 3.14152 0.00001 0.00003 3.14157 -3.14156 -0.00002 -0.00011 3.14156 3.14153 0.00002 -0.00096 -0.00084 0.00058 -0.00065 -0.00026 0.00009 0.00003 0.00001 0.00021 0.00021 0.00006 0.00009 0.00002 0.00053 -0.00005 0.00015 -0.00004 0.00002 0.00045 -0.00003 -0.00011 -0.00012 0.00019 -0.00007 0.00007 0.00008 -0.00014 -0.00010 0.00001 0.00009 -0.00017 0.00003 0.00014 -0.00022 0.00030 -0.00008 0.00035 0.00023 -0.00058 -0.00011 -0.00018 0.00029 -0.00012 0.00018 -0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00113 -0.00065 0.00405 -0.00246 -0.00013 0.00015 -0.00038 -0.00035 -0.00012 -0.00061 -0.00068 0.00045 -0.00068 -0.00060 -0.00031 -0.00079 -0.00023 -0.00060 -0.00036 -0.00088 -0.00046 -0.00011 0.00036 -0.00025 -0.00043 0.00020 0.00023 -0.00104 0.00041 0.00064 0.00000 0.00042 -0.00042 -0.00018 0.00033 -0.00016 0.00089 0.00114 -0.00203 -0.00021 -0.00021 0.00042 0.00034 -0.00094 0.00060 -0.00004 -0.00006 0.00007 0.00003 -0.00006 0.00004 0.00003 0.00003 0.00007 0.00007 0.00009 -0.00008 -0.00007 -0.00002 0.00000 -0.00007 -0.00004 -0.00005 -0.00005 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00006 -0.00002 -0.00003 0.00001 -0.00290 -0.00259 0.00034 -0.00087 -0.00036 0.00013 0.00026 0.00018 0.00063 0.00078 0.00035 -0.00005 0.00041 0.00202 0.00001 0.00066 -0.00004 0.00041 0.00198 0.00029 -0.00069 -0.00083 0.00120 -0.00037 0.00007 0.00078 -0.00085 0.00019 -0.00036 0.00017 -0.00099 0.00005 0.00094 -0.00067 0.00143 -0.00075 0.00135 0.00060 -0.00196 0.00004 -0.00141 0.00137 -0.00098 0.00161 -0.00063 0.00024 0.00038 -0.00044 -0.00019 0.00039 -0.00018 -0.00020 -0.00020 -0.00044 0.00013 0.00016 -0.00003 0.00000 -0.00009 -0.00027 0.00019 0.00001 0.00034 0.00023 0.00007 -0.00003 -0.00024 -0.00015 -0.00008 0.00001 -0.00006 -0.00009 0.00004 0.00001 -0.00010 0.00010 -0.00019 0.00001 0.00039 0.00011 0.00020 -0.00008 -0.00402 -0.00324 0.00440 -0.00332 -0.00049 0.00028 -0.00012 -0.00016 0.00051 0.00017 -0.00033 0.00040 -0.00028 0.00142 -0.00030 -0.00013 -0.00027 -0.00019 0.00162 -0.00059 -0.00116 -0.00094 0.00156 -0.00062 -0.00036 0.00098 -0.00062 -0.00086 0.00004 0.00081 -0.00098 0.00046 0.00052 -0.00085 0.00176 -0.00091 0.00224 0.00174 -0.00399 -0.00018 -0.00162 0.00179 -0.00064 0.00067 -0.00003 0.00020 0.00033 -0.00037 -0.00016 0.00033 -0.00013 -0.00017 -0.00017 -0.00037 0.00020 0.00024 -0.00011 -0.00006 -0.00011 -0.00026 0.00012 -0.00003 0.00028 0.00019 0.00006 -0.00003 -0.00021 -0.00013 -0.00007 0.00000 -0.00005 -0.00010 0.00004 0.00000 -0.00008 0.00008 -0.00015 0.00001 0.00033 0.00009 0.00017 -0.00007 3.42549 3.38724 2.80449 2.64411 2.58097 2.59491 1.91697 1.92074 2.74921 2.72371 2.63209 2.62954 2.05152 2.71960 2.06520 2.61978 2.06428 2.05701 1.57146 1.88874 1.81090 2.10641 2.08879 2.08798 2.09161 1.97355 2.21803 2.11005 1.93307 2.24007 1.83102 2.22399 2.22817 1.98843 2.14288 2.15187 2.01997 1.92056 2.34266 1.97562 2.15762 2.14994 1.95620 2.07472 2.25226 -3.14145 0.00022 -0.00025 3.14148 0.00022 3.14145 -0.00011 3.14148 -0.00025 3.14122 -0.00041 0.00003 3.14158 0.00015 -3.14153 -3.14127 0.00023 0.00019 -3.14141 -3.14156 0.00003 -0.00014 3.14152 3.14153 0.00001 -0.00004 -3.14159 3.14156 0.00001 -0.00005 -3.14153 3.14148 -0.00001 0.00022 -3.14153 -3.14148 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000958 0.000223 0.008408 0.001843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.761541e-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 2 3 4 4 4 5 5 6 7 7 8 8 10 10 11 6 11 3 9 5 9 16 17 6 7 8 9 12 10 13 11 14 15 1.8148 1.7942 1.4817 1.401 1.3661 1.373 1.0145 1.0165 1.4546 1.4412 1.393 1.3913 1.0858 1.4384 1.093 1.3864 1.0925 1.0886 -DE/DX = -0.001|-DE/DX = -0.0008|-DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0002|-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 6 3 2 9 9 16 3 3 6 1 1 5 5 5 9 6 6 10 2 2 4 8 8 11 1 1 10 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 9 5 16 17 17 6 7 7 5 8 8 9 12 12 10 13 13 4 7 7 11 14 14 10 15 15 89.945 108.2506 103.8234 120.7422 119.5895 119.6682 119.8613 113.0197 127.119 120.9458 110.7541 128.3001 104.9661 127.3987 127.6352 113.9775 122.6771 123.3455 115.607 109.9402 134.4528 113.2047 123.7153 123.08 112.1188 118.8344 129.0468 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 D29 D30 D31 D32 D33 D34 D35 D36 11 11 6 6 9 3 3 2 2 16 16 17 17 3 3 7 7 3 3 6 6 1 1 5 5 5 5 12 12 6 6 13 13 8 8 14 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 6 6 11 11 3 9 9 5 5 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 8 10 15 5 4 7 6 7 2 7 2 7 1 8 1 8 9 12 9 12 10 13 10 13 2 4 2 4 11 14 11 14 1 15 1 -180.0031 -0.0061 0.0071 180.0031 -0.006 179.9995 0.0032 180.0036 0.0068 179.9676 -0.0372 0.0081 180.0032 0.0152 -179.9813 -179.9885 0.0151 -0.0051 -179.9999 -180.0016 0.0035 0.0038 180.0034 180.0005 0.0001 0.0009 -179.9945 179.9957 0.0004 0.0016 -180.0014 180.0021 -0.0009 -0.0064 -180.0019 -180.0034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.15269999999998 AuxInfo=1/0/N:10,8,11,7,5,6,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:17SON2NC3C3C3C3C3C3C3HHHHHH/rB:;s2;;s3;s1s5;s5;s6;s2s4s7;s8;s1s10;s7;s8;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.456675 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-0.06329 -0.00003 0.00006 -0.00007 0.00014 0.00062 0.00028 0.07939 -0.64219 0.70388 1.21687 -0.01801 0.38721 -0.73394 0.36897 0.60121 0.34853 0.22982 1.09502 -0.60663 -0.11287 0.09013 0.17862 -0.00004 0.08019 -0.00099 0.98299 -0.41599 0.00095 0.19242 0.33892 -0.00024 -0.00051 -0.00897 -0.17842 -0.13299 0.26934 -0.00002 0.00168 0.00012 -0.34491 -0.05597 -0.07036 -0.08822 -0.04176 0.00208 0.33931 0.00008 0.09724 -0.00203 -0.15234 0.10103 0.06809 -0.52887 -0.32523 -0.00959 -1.56711 1.51815 0.29656 -0.32096 1.12370 0.13225 1.05674 0.13241 -0.72605 -0.00386 -0.61777 0.07887 -0.05479 0.03395 0.14775 0.07365 -0.36965 0.70939 -0.18531 -0.39814 0.00004 0.01527 0.03547 -0.06434 -0.03641 0.01458 0.02129 0.00870 -0.01553 0.01286 -0.01558 0.00701 -0.01029 -0.03710 -0.01271 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74104 1.22735 0.97762 1.00708 1.09776 0.83062 1.79118 1.80013 1.80595 0.21104 0.20954 0.20927 0.61883 0.73605 0.80139 0.26831 0.49969 0.81000 1.13257 0.85900 0.97707 0.89301 1.02617 1.07884 1.26673 0.24762 0.26754 0.45371 1.16014 0.82980 0.92434 0.80596 0.70523 1.11435 0.96661 0.00461 0.25359 0.29996 1.15895 0.83147 0.81382 0.71308 0.95256 0.99760 1.23627 0.18205 0.20808 0.54829 1.17435 0.81388 0.77408 0.34090 0.92573 0.86396 0.81353 -0.20654 0.02405 0.21186 1.17426 0.81393 0.74171 0.65322 0.91133 0.88296 0.85897 -0.07226 -0.04427 0.29536 1.17414 0.81428 0.73544 0.49981 0.86017 0.94242 0.89674 0.07226 0.21837 0.30211 1.17433 0.81410 0.74972 0.51898 0.90474 0.93474 0.79706 0.05887 0.10909 0.23448 1.17446 0.81410 0.78450 0.22907 0.90478 0.76605 0.84440 0.00128 0.00275 0.18048 1.17438 0.81418 0.75742 0.44353 0.91445 0.92149 0.79342 0.07378 0.01947 0.24196 1.17433 0.81417 0.75901 0.61996 0.91139 0.91098 0.82741 0.15112 0.07450 0.30405 0.51707 0.21739 0.51770 0.23052 0.51673 0.23373 0.51135 0.21189 0.49502 0.17083 0.49152 0.16863 -2.0394 -4.4795 -0.0002 4.9219 -43.1632 -68.6419 -75.6232 7.7671 0.0142 0.0052 19.3129 -6.1658 -13.1471 7.7671 0.0142 0.0052 -109.8838 -43.1411 0.1130 -15.4246 -26.8977 -0.0382 -17.5089 -1.6168 0.0564 -0.0185 -1763.1521 -466.3552 -83.1030 43.4374 0.3823 -36.2375 0.1336 0.0182 0.1356 -427.1190 -481.5206 -102.5999 0.0734 -0.0098 -24.6160 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.15269999999998 AuxInfo=1/0/N:10,8,11,7,5,6,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:17SON2NC3C3C3C3C3C3C3HHHHHH/rB:;s2;;s3;s1s5;s5;s6;s2s4s7;s8;s1s10;s7;s8;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.559433 0.000000 3.090387 1.481747 0.000000 6.414441 2.347459 3.611342 0.000000 2.850290 2.242527 1.366051 3.613076 0.000000 1.814820 3.642263 2.441407 5.011460 1.454551 0.000000 4.234660 2.286441 2.341592 2.548811 1.441238 2.592889 0.000000 2.650615 4.800711 3.765269 5.736904 2.562779 1.393019 3.188157 0.000000 5.042243 1.400959 2.336337 1.373019 2.246885 3.666470 1.391283 4.500706 0.000000 2.648455 6.009348 4.793946 7.143182 3.784144 2.374452 4.599830 1.438399 5.871017 0.000000 1.794166 6.031597 4.638821 7.562026 3.976280 2.550755 5.115681 2.358514 6.212490 1.386400 0.000000 4.783855 3.339137 3.381757 3.018238 2.270881 2.993267 1.085766 3.100430 2.226972 4.532498 5.319566 0.000000 3.707587 4.995217 4.235956 5.464543 2.893133 2.186157 2.995326 1.093014 4.385209 2.234298 3.386598 2.542507 0.000000 3.702713 6.997513 5.841159 7.948054 4.756161 3.402360 5.403137 2.237656 6.735310 1.092510 2.183829 5.155517 2.645632 0.000000 2.507606 6.982814 5.547037 8.611952 5.007745 3.610401 6.191237 3.414972 7.253133 2.238024 1.088624 6.407667 4.401094 2.669403 0.000000 7.011913 3.285551 4.418074 1.014479 4.162267 5.455486 2.868505 5.965220 2.082879 7.400982 7.984088 2.968375 5.510100 8.103201 9.059367 0.000000 6.947424 2.509289 3.954541 1.016499 4.266732 5.711966 3.412018 6.569886 2.072866 7.943753 8.242169 4.000795 6.387408 8.801279 9.261378 1.755931 0.000000 3.0226023 0.5152375 0.4402003 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= 127 127 127 127 127 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 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= 3403 NPrTT= 17268 LenC2= 3133 LenP2D= 10902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.52D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -852.157958376736 -852.149671273058 0.008287103679 -852.329385128763 -0.179713855706 -852.322813567492 0.006571561271 -852.389155767248 -0.066342199755 -852.399355700203 -0.010199932955 -852.400050032231 -0.000694332028 -852.400170972394 -0.000120940164 -852.400198840415 -0.000027868021 -852.400199771646 -0.000000931231 -852.400237020211 -0.000037248564 -852.400237128456 -0.000000108246 -852.400237063773 0.000000064683 -852.400237202727 -0.000000138954 -852.400237209100 -0.000000006373 -852.400237209915 -0.000000000815 -852.400237209933 -0.000000000018 -852.400237209947 -0.000000000014 -852.400237209954 -0.000000000007 -852.400237210 19 8.498908662348e+02 -3.288849608208e+03 9.452086032839e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 939524096 MDV= 903196383 LenX= 903196383 LenY= 903179042 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.02369080e-01 -1.76237130e+00 -6.53760041e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.004384987 0.050830323 -0.000003024 -0.023206533 -0.017346616 0.000009718 0.042335361 0.033844674 0.000008804 0.003443741 -0.002273942 -0.000004827 -0.018990214 -0.014338224 -0.000055607 -0.015558974 0.002216104 -0.000015508 0.003280064 0.010171721 0.000033703 0.014983707 -0.015574917 0.000016216 -0.008894841 -0.000177761 -0.000012842 -0.006444660 -0.025807413 0.000008067 0.013897507 -0.000513555 -0.000010502 -0.000102534 -0.014155199 0.000016032 -0.004167670 -0.006452620 0.000003780 0.006644704 -0.003856969 0.000004752 0.005848370 0.005123687 -0.000001328 -0.002122229 -0.010104521 0.000009361 -0.006560810 0.008415229 -0.000006794 0.050830323 0.013555364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -852.410772251727 -852.410817431716 -0.000045179989 -852.410807034530 0.000010397185 -852.410819967977 -0.000012933446 -852.410820467771 -0.000000499794 -852.410820497456 -0.000000029685 -852.410820513955 -0.000000016499 -852.410820514806 -0.000000000851 -852.410820514893 -0.000000000087 -852.410820514902 -0.000000000010 -852.410820514903 0.000000000000 -852.410820515 11 8.492599149439e+02 -3.269243323068e+03 9.358552273306e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 939524096 MDV= 903196383 LenX= 903196383 LenY= 903179042 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= 8515 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 O O O O O O O O O O O O O O O O O O O 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 -88.117341 -18.835750 -14.039896 -14.036564 -10.013583 -9.952070 -9.945359 -9.930944 -9.916282 -9.914686 -9.909440 -7.718451 -5.740398 -5.735495 -5.730109 -1.029364 -0.866276 -0.815599 -0.784474 -0.708080 -0.673805 -0.668510 -0.575256 -0.563039 -0.520144 -0.504722 -0.485941 -0.475364 -0.435407 -0.420508 -0.407436 -0.374232 -0.362988 -0.345877 -0.345364 -0.329257 -0.307239 -0.301588 -0.272005 -0.252774 -0.228157 -0.203282 -0.189529 -0.075363 -0.015779 -0.004674 0.008266 0.008604 0.050096 0.055603 0.069457 0.084124 0.096835 0.119078 0.134545 0.140345 0.148399 0.194251 0.199707 0.224521 0.235557 0.249507 0.267255 0.281112 0.290900 0.296268 0.303179 0.318097 0.340946 0.357154 0.362866 0.364821 0.370240 0.378768 0.396408 0.405490 0.414018 0.417730 0.434677 0.438916 0.451200 0.474836 0.484485 0.503002 0.520802 0.548068 0.565812 0.585771 0.601089 0.611633 0.620389 0.643803 0.668540 0.702672 0.735652 0.749520 0.797318 0.840802 0.869110 0.887366 0.898228 0.918142 0.949222 0.957189 0.998234 1.008439 1.063162 1.136941 1.148575 1.210652 1.296964 1.378452 1.384748 1.429621 1.717097 5.091148 5.126789 5.242710 7.434600 22.277290 22.449339 22.461923 22.571674 22.661794 22.697615 22.745676 31.454357 31.507598 41.486737 191.693677 121.095981 29.116365 22.046688 22.047887 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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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74108 1.22729 0.97850 1.00669 1.10039 0.85458 1.79026 1.79814 1.80632 0.21141 0.21015 0.20951 0.60294 0.70592 0.80118 0.30398 0.51738 0.83505 1.13261 0.85900 0.97726 0.90159 1.02272 1.06506 1.26149 0.28960 0.25885 0.46037 1.16039 0.82955 0.94087 0.85878 0.65173 1.07563 0.97794 0.02782 0.24529 0.31581 1.15898 0.83146 0.81304 0.72529 0.94893 0.99079 1.23247 0.18569 0.21229 0.54722 1.17439 0.81388 0.77555 0.36115 0.91967 0.86804 0.80008 -0.20836 -0.01474 0.21534 1.17437 0.81395 0.73785 0.68690 0.89360 0.85394 0.84496 -0.06816 -0.02256 0.29349 1.17416 0.81429 0.73379 0.50962 0.85317 0.93290 0.90180 0.06635 0.21066 0.30708 1.17437 0.81412 0.75133 0.52937 0.90359 0.92386 0.78933 0.04953 0.09397 0.23935 1.17447 0.81411 0.78534 0.22618 0.90413 0.77365 0.83043 -0.00186 -0.00298 0.17725 1.17440 0.81421 0.75763 0.45581 0.91215 0.91185 0.78876 0.06102 0.01867 0.24405 1.17445 0.81418 0.75751 0.64022 0.89121 0.88758 0.81249 0.16238 0.07173 0.30822 0.50945 0.23792 0.51259 0.24375 0.51118 0.24343 0.50732 0.22732 0.48946 0.17471 0.48595 0.17236 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O N N C C C C C C C H H H H H H 0.299218 -0.228545 -0.083818 -0.646162 0.295004 -0.208338 -0.503815 -0.268832 0.319272 -0.138578 -0.519961 0.252625 0.243663 0.245391 0.265362 0.335822 0.341691 0.00000 -7.46233752e-01 -1.85211365e+00 8.26690705e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8967 -4.7076 0.0021 5.0753 -42.8215 -68.4386 -76.2272 8.2570 0.0019 0.0012 19.6742 -5.9428 -13.7315 8.2570 0.0019 0.0012 -109.7404 -47.8948 0.1274 -15.6132 -31.7163 0.0246 -18.5751 -3.3161 0.0595 -0.0119 -1783.6871 -491.0164 -84.2801 38.8435 0.0984 -42.2072 0.1248 -0.0070 0.1358 -436.2864 -492.2244 -107.8340 0.0254 -0.0182 -28.1255 0 -852.4108205 4.99E-9 4.584E-4 14.6273213,-4.4183215,-10.2089998,6.1388437,0.001404,0.0009207 C01 [X(C7H6N2O1S1)] -0.7462338 -1.8521136 0.0008267 @ 0.000056322 -0.001503308 0.000009815 -0.000611538 -0.000785660 -0.000006773 0.000708043 -0.000086291 0.000013389 0.000079225 -0.000120866 -0.000006591 -0.000313254 0.000642404 -0.000012907 0.000785970 0.000809968 -0.000008085 -0.000199657 -0.000666148 0.000004195 -0.000805336 -0.000267164 0.000001749 0.000170352 0.001311669 0.000003477 0.000798716 0.000111457 0.000006408 -0.000703546 0.000957308 -0.000009540 0.000058785 -0.000009908 0.000000746 0.000191552 -0.000032883 0.000000428 -0.000195389 -0.000122295 0.000000634 0.000065045 -0.000094505 -0.000001285 0.000017180 -0.000042143 0.000003475 -0.000102470 -0.000101634 0.000000866 160.15269999999998 AuxInfo=1/0/N:10,8,11,7,5,6,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:17SON2NC3C3C3C3C3C3C3HHHHHH/rB:;s2;;s3;s1s5;s5;s6;s2s4s7;s8;s1s10;s7;s8;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000216901 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H6N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.15269999999998 0 1 AuxInfo=1/0/N:10,8,11,7,5,6,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:17SON2NC3C3C3C3C3C3C3HHHHHH/rB:;s2;;s3;s1s5;s5;s6;s2s4s7;s8;s1s10;s7;s8;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25634.inp" -scrdir="/scratch/" chk=000216901-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 000216901 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.001540 0.000458 0.014683 0.004143 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.320440e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 631.7173506212 130 300 130 43 43 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 0 160.15269999999998 AuxInfo=1/0/N:10,8,11,7,5,6,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:17SON2NC3C3C3C3C3C3C3HHHHHH/rB:;s2;;s3;s1s5;s5;s6;s2s4s7;s8;s1s10;s7;s8;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.559433 0.000000 3.090387 1.481747 0.000000 6.414441 2.347459 3.611342 0.000000 2.850290 2.242527 1.366050 3.613076 0.000000 1.814821 3.642263 2.441406 5.011460 1.454551 0.000000 4.234660 2.286440 2.341592 2.548811 1.441238 2.592888 0.000000 2.650616 4.800710 3.765268 5.736904 2.562779 1.393018 3.188156 0.000000 5.042244 1.400959 2.336338 1.373019 2.246886 3.666470 1.391283 4.500706 0.000000 2.648456 6.009348 4.793946 7.143182 3.784144 2.374452 4.599830 1.438399 5.871018 0.000000 1.794167 6.031597 4.638821 7.562026 3.976280 2.550755 5.115681 2.358514 6.212490 1.386400 0.000000 4.783856 3.339138 3.381758 3.018238 2.270881 2.993267 1.085766 3.100429 2.226972 4.532498 5.319566 0.000000 3.707587 4.995216 4.235955 5.464542 2.893133 2.186156 2.995325 1.093014 4.385209 2.234299 3.386599 2.542506 0.000000 3.702713 6.997512 5.841158 7.948053 4.756161 3.402359 5.403136 2.237656 6.735309 1.092509 2.183828 5.155517 2.645633 0.000000 2.507606 6.982813 5.547037 8.611952 5.007745 3.610401 6.191238 3.414972 7.253134 2.238024 1.088625 6.407667 4.401094 2.669403 0.000000 7.011913 3.285551 4.418074 1.014480 4.162267 5.455486 2.868505 5.965219 2.082879 7.400982 7.984088 2.968375 5.510100 8.103201 9.059367 0.000000 6.947425 2.509290 3.954541 1.016499 4.266733 5.711966 3.412018 6.569886 2.072866 7.943753 8.242169 4.000796 6.387408 8.801279 9.261379 1.755932 0.000000 C7H6N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.15269999999998 AuxInfo=1/0/N:10,8,11,7,5,6,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:17SON2NC3C3C3C3C3C3C3HHHHHH/rB:;s2;;s3;s1s5;s5;s6;s2s4s7;s8;s1s10;s7;s8;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;; 3.0226020 0.5152375 0.4402003 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= 3403 NPrTT= 17268 LenC2= 3133 LenP2D= 10902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.52D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -852.178369868449 -852.158321645592 0.020048222857 -852.339299744871 -0.180978099279 -852.329143507914 0.010156236957 -852.399020372222 -0.069876864309 -852.409641343616 -0.010620971393 -852.410542674043 -0.000901330428 -852.410748328422 -0.000205654378 -852.410786563169 -0.000038234747 -852.410787963691 -0.000001400523 -852.410828662644 -0.000040698952 -852.410828564389 0.000000098255 -852.410828735672 -0.000000171284 -852.410828829763 -0.000000094090 -852.410828854894 -0.000000025131 -852.410828857464 -0.000000002571 -852.410828857510 -0.000000000045 -852.410828857512 -0.000000000002 -852.410828857522 -0.000000000011 -852.410828858 19 8.492599553475e+02 -3.269243392298e+03 9.358552574720e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451906. IVT= 71056 IEndB= 71056 NGot= 939524096 MDV= 903196171 LenX= 903196171 LenY= 903178830 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= 8515 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37386115. 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= 8515 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= 6.93D-15 1.85D-09 XBig12= 4.54D+02 1.62D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.93D-15 1.85D-09 XBig12= 1.38D+02 3.02D+00. 51 vectors produced by pass 2 Test12= 6.93D-15 1.85D-09 XBig12= 1.08D+00 1.13D-01. 51 vectors produced by pass 3 Test12= 6.93D-15 1.85D-09 XBig12= 1.35D-03 5.77D-03. 44 vectors produced by pass 4 Test12= 6.93D-15 1.85D-09 XBig12= 3.07D-07 6.45D-05. 10 vectors produced by pass 5 Test12= 6.93D-15 1.85D-09 XBig12= 1.35D-11 3.49D-07. 2 vectors produced by pass 6 Test12= 6.93D-15 1.85D-09 XBig12= 1.07D-15 5.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 260 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.022 1.883 106.448 0.000 0.001 43.228 345.334 18.571 269.271 -0.002 0.000 62.154 (Enter /mnt/data/applications/G09/g09/l716.exe) PT469S 2017-11-21T20:20:07.000+01:00 -88.11734 -18.83575 -14.03990 -14.03656 -10.01358 -9.95207 -9.94536 -9.93094 -9.91628 -9.91468 -9.90944 -7.71845 -5.74040 -5.73549 -5.73011 -1.02937 -0.86628 -0.81560 -0.78447 -0.70808 -0.67380 -0.66851 -0.57526 -0.56304 -0.52014 -0.50472 -0.48594 -0.47536 -0.43541 -0.42051 -0.40743 -0.37423 -0.36299 -0.34588 -0.34536 -0.32926 -0.30724 -0.30159 -0.27201 -0.25278 -0.22816 -0.20328 -0.18953 -0.07536 -0.01578 -0.00467 0.00827 0.00861 0.05010 0.05560 0.06946 0.08413 0.09684 0.11909 0.13454 0.14034 0.14841 0.19425 0.19971 0.22453 0.23556 0.24951 0.26726 0.28114 0.29093 0.29628 0.30319 0.31808 0.34097 0.35715 0.36287 0.36481 0.37024 0.37877 0.39641 0.40549 0.41402 0.41772 0.43470 0.43891 0.45121 0.47486 0.48450 0.50299 0.52079 0.54805 0.56580 0.58576 0.60108 0.61163 0.62038 0.64381 0.66856 0.70265 0.73566 0.74951 0.79732 0.84082 0.86910 0.88737 0.89823 0.91814 0.94921 0.95717 0.99823 1.00844 1.06316 1.13696 1.14859 1.21065 1.29696 1.37845 1.38475 1.42961 1.71706 5.09117 5.12678 5.24270 7.43462 22.27729 22.44934 22.46192 22.57167 22.66180 22.69762 22.74568 31.45435 31.50760 41.48674 191.69368 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O N N C C C C C C C H H H H H H 0.299217 -0.228544 -0.083822 -0.646199 0.294983 -0.208253 -0.503792 -0.268922 0.319304 -0.138544 -0.519987 0.252604 0.243653 0.245384 0.265374 0.335837 0.341705 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O N N C C C C C C C 0.299217 -0.228544 -0.083822 0.031344 0.294983 -0.208253 -0.251188 -0.025269 0.319304 0.106840 -0.254613 0.00000 -8.73291076e-01 1.79577335e+00 1.71885158e-04 1.82021522e+02 1.88254525e+00 1.06448201e+02 -1.14146550e-04 1.43289860e-03 4.32283978e+01 -3.5929 -2.2267 -0.0005 -0.0002 0.0028 13.3713 40.7402 99.1235 113.0147 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 40.5015 99.1216 113.0142 223.9951 272.0898 281.3622 336.4038 343.7381 384.7143 438.0427 479.9430 564.1100 618.3855 623.1177 680.5627 682.5127 691.3631 700.5375 773.4011 805.9038 820.9657 828.6114 877.1652 907.8908 921.5442 1009.7350 1023.8992 1062.8616 1092.5825 1195.3225 1226.0176 1292.5051 1326.3599 1414.1580 1427.6671 1481.2191 1577.2390 1602.5610 1656.1838 3167.8858 3186.6619 3237.1834 3248.5288 3574.7220 3720.4257 6.3693 4.8868 5.7143 4.3110 1.0776 6.5441 7.9848 4.6521 1.2133 4.7607 5.7366 3.2326 9.4143 7.8122 2.3438 6.7619 6.6933 1.1782 1.8746 5.3957 8.3893 1.3471 7.5386 1.3747 5.3071 2.6161 1.6669 1.7294 1.1181 2.1837 1.4799 3.5377 2.4628 5.9723 6.5369 5.7255 6.9370 1.3056 4.5394 1.0901 1.0973 1.1002 1.0989 1.0451 1.1049 0.0062 0.0283 0.0430 0.1274 0.0470 0.3052 0.5324 0.3239 0.1058 0.5382 0.7786 0.6061 2.1211 1.7872 0.6396 1.8558 1.8850 0.3407 0.6606 2.0647 3.3314 0.5450 3.4175 0.6676 2.6555 1.5715 1.0296 1.1510 0.7864 1.8383 1.3106 3.4820 2.5527 7.0370 7.8501 7.4013 10.1676 1.9755 7.3361 6.4455 6.5650 6.7927 6.8324 7.8686 9.0103 5.5038 2.0520 5.0955 2.3165 17.6274 1.2928 0.7957 4.1947 331.8811 4.0355 2.3479 0.0269 5.6238 0.0000 0.1013 0.2213 5.1908 99.7863 88.2254 32.0396 23.7622 16.5071 7.2585 0.4324 2.2298 3.9042 2.4598 12.8270 0.7819 8.9932 18.4656 6.2764 4.9241 34.5591 52.1185 29.9090 20.2134 6.5093 645.9906 7.7849 5.2155 0.6186 3.5036 145.0628 51.9405 16 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.21 0.00 0.00 -0.23 0.00 0.00 -0.33 0.00 0.00 0.22 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 0.17 0.00 0.00 -0.22 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 0.00 0.09 0.00 0.00 0.43 0.00 0.00 -0.41 0.00 0.00 -0.25 0.00 0.00 0.18 0.00 0.00 0.42 0.00 0.00 0.12 0.00 0.00 -0.05 0.00 0.00 0.12 0.00 0.00 -0.03 0.00 0.00 0.22 0.00 0.00 -0.23 0.00 0.00 -0.21 0.00 0.00 -0.26 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.19 0.00 0.00 0.24 0.00 0.00 -0.40 0.00 0.00 -0.11 0.00 0.00 0.35 0.00 0.00 0.42 0.00 0.00 0.18 0.00 0.00 0.41 0.17 -0.01 0.00 -0.14 0.02 0.00 -0.13 -0.15 0.00 0.07 0.25 0.00 -0.01 -0.19 0.00 -0.01 -0.17 0.00 0.10 -0.09 0.00 -0.17 -0.08 0.00 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