Gaussian 09 GINC-KIMIK2074 CBGUSER 000259225 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 134.1386 0 1 AuxInfo=1/0/N:9,6,8,5,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:16SN2N2NC3C3C3C3CHHHHHHH/rB:;;;s2s4;s5;s1s2s3;s3s6;s1;s6;s8;s4;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20004.inp" -scrdir="/scratch/" chk=000259225.chk nprocshared=4 mem=3GB #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 000259225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 4 5 6 6 8 9 9 9 7 9 5 7 7 8 5 12 13 6 8 10 11 14 15 16 1.7568 1.8008 1.3845 1.3588 1.3681 1.3637 1.3857 1.0113 1.0046 1.4214 1.3961 1.0821 1.0971 1.0987 1.0989 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 7 5 5 12 2 2 4 5 5 8 1 1 2 3 3 6 1 1 1 14 14 15 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 7 8 12 13 13 4 6 6 8 10 10 2 3 3 6 11 11 14 15 16 15 16 16 103.8101 116.0105 116.2431 118.8808 119.8282 116.5575 116.2921 121.3669 122.2921 117.2868 121.4525 121.2543 114.3076 119.1699 126.5213 122.558 115.9842 121.4578 111.9347 111.9034 107.8629 107.0276 109.0404 109.0162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 7 7 7 5 5 8 8 7 7 12 12 13 13 2 2 4 4 5 5 10 10 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 9 9 9 5 5 7 7 7 7 8 8 5 5 5 5 6 6 6 6 8 8 8 8 2 3 14 15 16 4 6 1 3 1 2 6 11 2 6 2 6 8 10 8 10 3 11 3 11 -179.4743 0.1535 60.2301 -59.9129 -179.817 176.1177 -1.3964 -179.4889 0.9156 -179.7575 -0.1797 -0.0904 179.8489 9.4697 -173.0413 164.2708 -18.2403 1.179 -179.7331 -176.1844 2.9035 -0.3996 179.6644 -179.4895 0.5745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 75 100 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 16 16 16 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= 2628 NPrTT= 13089 LenC2= 2491 LenP2D= 8764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.52D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00359 0.00843 0.00954 0.01841 0.01873 0.01930 0.01978 0.02125 0.02147 0.02165 0.05201 0.10020 0.10410 0.12324 0.15925 0.16000 0.16003 0.16018 0.16040 0.16225 0.21008 0.22577 0.24490 0.25001 0.25017 0.25059 0.25270 0.28310 0.33817 0.33927 0.34030 0.34301 0.36279 0.40638 0.44456 0.45902 0.46944 0.48188 0.48414 0.50578 0.52039 0.56191 RFO step: Lambda=-1.32330204D-06. 1 2 3 0.00165281 0.00000577 0.00000000 0.00003189 0.00003148 0.00003148 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.43942 3.55664 2.58956 2.57185 2.57802 2.59396 2.60216 1.92437 1.91909 2.70791 2.65015 2.06561 2.07053 2.07555 2.07559 2.08145 1.75402 2.03770 2.00538 2.06011 2.12521 2.09779 2.02948 2.11274 2.14097 2.03531 2.13038 2.11750 1.99073 2.07283 2.21962 2.15561 2.02006 2.10752 1.91538 1.91539 1.83810 1.91514 1.93927 1.93921 -3.14072 0.00026 1.05148 -1.05436 3.14018 3.13935 -0.00026 -3.13939 0.00288 3.13944 -0.00285 0.00023 -3.14122 0.00245 -3.14115 3.13101 -0.01260 -0.00194 3.13866 -3.14142 -0.00082 0.00197 -3.13977 -3.13864 0.00281 -0.00031 -0.00035 -0.00009 0.00027 0.00019 -0.00011 -0.00011 0.00006 0.00021 -0.00005 0.00016 0.00013 -0.00002 0.00008 0.00007 0.00010 0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00006 0.00008 -0.00002 -0.00002 -0.00002 0.00004 0.00001 0.00005 -0.00006 0.00006 -0.00002 -0.00004 0.00012 0.00012 0.00002 -0.00011 -0.00007 -0.00007 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00001 -0.00003 0.00000 0.00004 -0.00001 -0.00001 -0.00002 0.00003 0.00006 0.00010 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00189 -0.00159 0.00046 0.00003 0.00014 -0.00020 0.00013 -0.00014 -0.00013 -0.00036 -0.00014 -0.00016 -0.00001 0.00006 0.00006 -0.00012 0.00064 -0.00024 0.00036 0.00105 -0.00014 -0.00046 -0.00002 0.00008 -0.00006 0.00026 -0.00031 0.00005 -0.00002 0.00022 -0.00014 -0.00031 -0.00005 0.00036 0.00042 0.00041 0.00041 -0.00057 -0.00029 -0.00032 -0.00042 0.00064 -0.00009 0.00009 0.00002 0.00006 0.00023 0.00014 -0.00104 -0.00022 0.00100 -0.00018 -0.00053 -0.00006 -0.00024 0.00459 0.00442 0.00045 0.00066 0.00064 0.00085 -0.00049 -0.00012 -0.00069 -0.00033 -0.00029 -0.00078 -0.00042 0.00052 0.00030 -0.00013 -0.00046 0.00010 0.00039 0.00005 0.00036 0.00040 -0.00004 0.00016 0.00014 0.00033 -0.00019 0.00006 -0.00024 -0.00035 0.00009 0.00031 -0.00019 0.00025 -0.00006 -0.00036 0.00010 0.00026 0.00005 0.00006 -0.00011 0.00040 -0.00003 -0.00037 0.00049 0.00051 -0.00008 -0.00035 -0.00028 -0.00024 -0.00101 -0.00160 0.00020 0.00001 0.00008 0.00199 -0.00096 -0.00069 -0.00005 0.00139 0.00072 -0.00038 0.00017 -0.00166 0.00134 0.00265 0.00565 0.00123 0.00177 -0.00191 -0.00137 -0.00053 -0.00110 -0.00106 -0.00163 -0.00219 -0.00237 0.00004 0.00055 0.00044 -0.00033 -0.00032 -0.00004 0.00026 -0.00031 0.00021 0.00024 -0.00005 0.00022 0.00020 0.00021 0.00045 -0.00018 0.00013 0.00056 -0.00019 -0.00030 -0.00021 0.00033 -0.00012 -0.00010 -0.00020 0.00031 0.00001 0.00026 -0.00026 0.00009 -0.00008 -0.00001 0.00091 0.00092 0.00033 -0.00092 -0.00057 -0.00056 -0.00143 -0.00095 0.00012 0.00010 0.00010 0.00205 -0.00073 -0.00056 -0.00109 0.00117 0.00172 -0.00056 -0.00036 -0.00172 0.00110 0.00724 0.01006 0.00168 0.00243 -0.00127 -0.00053 -0.00101 -0.00122 -0.00175 -0.00196 3.43723 3.55427 2.58960 2.57239 2.57846 2.59363 2.60184 1.92433 1.91935 2.70761 2.65037 2.06585 2.07048 2.07577 2.07579 2.08166 1.75447 2.03753 2.00551 2.06067 2.12501 2.09750 2.02927 2.11307 2.14085 2.03521 2.13017 2.11780 1.99074 2.07309 2.21936 2.15570 2.01998 2.10750 1.91628 1.91631 1.83843 1.91422 1.93869 1.93865 3.14103 -0.00070 1.05160 -1.05425 3.14028 3.14140 -0.00099 -3.13995 0.00179 3.14061 -0.00113 -0.00033 -3.14158 0.00073 -3.14005 3.13825 -0.00253 -0.00025 3.14109 3.14049 -0.00135 0.00095 -3.14099 -3.14039 0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000347 0.000094 0.008208 0.001653 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.173778e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 3 3 4 4 4 5 6 6 8 9 9 9 7 9 5 7 7 8 5 12 13 6 8 10 11 14 15 16 1.8201 1.8821 1.3703 1.361 1.3642 1.3727 1.377 1.0183 1.0155 1.433 1.4024 1.0931 1.0957 1.0983 1.0984 1.1015 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 7 5 7 5 5 12 2 2 4 5 5 8 1 1 2 3 3 6 1 1 1 14 14 15 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 7 8 12 13 13 4 6 6 8 10 10 2 3 3 6 11 11 14 15 16 15 16 16 100.4981 116.7517 114.9 118.0357 121.7654 120.1946 116.2804 121.0508 122.6686 116.6148 122.0616 121.3237 114.0604 118.7647 127.1749 123.5074 115.7407 120.7519 109.7429 109.7438 105.3155 109.7294 111.1118 111.1086 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 9 9 7 7 7 7 7 5 5 8 8 7 7 12 12 13 13 2 2 4 4 5 5 10 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 9 9 9 5 5 7 7 7 7 8 8 5 5 5 5 6 6 6 6 8 8 8 2 3 14 15 16 4 6 1 3 1 2 6 11 2 6 2 6 8 10 8 10 3 11 3 180.0498 0.0147 60.2453 -60.4103 179.9191 179.8714 -0.0151 -179.8737 0.1649 179.8767 -0.1635 0.0135 -179.9788 0.1406 -179.9748 179.3938 -0.7217 -0.111 179.832 180.0099 -0.0472 0.1127 -179.8955 -179.8308 -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 = 0.0|-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 0 134.1386 AuxInfo=1/0/N:9,6,8,5,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:16SN2N2NC3C3C3C3CHHHHHHH/rB:;;;s2s4;s5;s1s2s3;s3s6;s1;s6;s8;s4;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 2.626403 0.000000 2.702071 2.435275 0.000000 4.972938 2.353059 4.167337 0.000000 3.915028 1.384535 2.783960 1.385737 0.000000 4.476724 2.446668 2.420319 2.458726 1.421431 0.000000 1.756840 1.358767 1.368109 3.576579 2.326626 2.720454 0.000000 3.949226 2.782855 1.363734 3.696193 2.406031 1.396075 2.319801 0.000000 1.800826 4.057473 2.906837 6.365947 5.121193 5.238471 2.799976 4.261370 0.000000 5.558763 3.429079 3.398080 2.738157 2.190097 1.082086 3.802515 2.165068 6.271969 0.000000 4.793341 3.878853 2.091469 4.623862 3.420753 2.179706 3.301165 1.097054 4.757747 2.530062 0.000000 4.982072 2.518747 4.718713 1.011346 2.072889 3.358018 3.867514 4.478320 6.554138 3.735874 5.473942 0.000000 5.883901 3.259793 4.777959 1.004563 2.077074 2.684977 4.389369 4.056767 7.187816 2.559878 4.834419 1.714768 0.000000 2.434788 4.311829 2.827142 6.527570 5.227649 5.165429 3.023692 4.085764 1.098669 6.145375 4.444722 6.794532 7.260158 0.000000 2.434528 4.313833 2.820249 6.504919 5.224343 5.163875 3.020537 4.081642 1.098877 6.142012 4.440168 6.800586 7.293640 1.766827 0.000000 2.378531 4.912963 3.997720 7.258683 6.077411 6.297835 3.754755 5.355562 1.096724 7.343708 5.845549 7.345398 8.122472 1.787754 1.787654 0.000000 3.1617301 0.9133136 0.7119284 -9.98418 -9.94875 -9.91467 -9.90640 -7.68994 -5.71316 -5.70667 -5.69959 -0.91549 -0.86007 -0.79922 -0.74943 -0.69984 -0.62049 -0.59676 -0.55820 -0.50492 -0.48383 -0.44429 -0.42063 -0.40602 -0.39410 -0.37314 -0.36944 -0.35552 -0.31746 -0.28471 -0.27783 -0.24666 -0.21359 -0.19921 -0.19177 -0.06093 -0.04320 0.03368 0.05356 0.06504 0.07932 0.10311 0.12736 0.13383 0.14245 0.15387 0.17406 0.18775 0.19860 0.22791 0.24000 0.24838 0.25784 0.26408 0.26908 0.30331 0.33263 0.33615 0.33927 0.34611 0.35950 0.38744 0.39131 0.40828 0.41366 0.43004 0.45230 0.48539 0.50740 0.52887 0.54947 0.56096 0.61041 0.61835 0.62575 0.64660 0.67823 0.69132 0.72110 0.72795 0.81008 0.81822 0.86919 0.88832 0.92625 0.94772 0.95592 0.98715 1.03443 1.06559 1.09912 1.13845 1.20927 1.28895 1.33810 1.44592 1.47534 5.12755 5.13832 5.22187 7.42777 22.35281 22.44960 22.51155 22.56450 22.67108 31.45897 31.51784 31.54839 191.68648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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-0.16008 0.16844 0.06230 -0.09718 -0.05732 -0.16643 -0.04594 -0.02462 0.00339 -0.00089 -0.19961 -0.00418 -0.00594 0.00982 -0.01138 -0.00726 -0.00002 -0.00002 -0.00002 0.00007 -0.00003 -0.00001 0.00005 0.00000 -0.00038 -0.00017 -0.00001 0.00004 0.00000 0.00200 -0.00250 0.00139 0.03957 0.05118 0.09688 0.01849 -0.07951 0.01556 0.03397 0.03218 -0.00151 -0.08067 0.02110 0.10400 -0.01908 0.23811 -0.00897 -0.05586 0.00076 0.02418 -0.00140 0.02253 -0.00022 0.00040 0.00005 0.02112 0.03660 0.06277 -0.00244 0.00962 0.01701 -0.09186 -0.01045 -0.01743 -0.00033 0.13064 0.01070 0.02382 0.00495 -0.01090 0.03413 -0.04329 -0.01519 -0.12692 -0.00924 0.00110 -0.01361 -0.06884 -0.04035 -0.05743 -0.03000 -0.01282 -0.01911 -0.00105 0.06603 0.06394 0.01589 0.02189 0.04800 -0.00692 0.07417 -0.01855 0.00586 0.03947 0.01918 0.15258 -0.17966 -0.00519 -0.06920 0.04079 0.00755 -0.08862 -0.20686 0.14744 -0.30671 0.40150 0.04688 -0.01760 -0.94543 -0.21880 0.93156 -0.29621 0.03656 -0.08833 0.00242 0.00013 -0.00812 -0.00183 0.01539 0.00068 0.00008 -0.00246 0.01924 0.00076 0.00154 0.00052 0.00070 0.00329 -0.00005 0.00027 0.00049 -0.00131 0.00034 0.00012 -0.00023 0.00026 0.00298 -0.00066 -0.00033 -0.00009 0.00001 -0.00469 -0.00207 -0.00381 -0.00398 0.00036 0.00067 -0.00011 -0.02019 -0.00725 0.01957 0.00297 0.00739 -0.04253 0.01283 0.08178 -0.01370 0.19037 -0.00850 -0.04611 0.00059 -0.01016 -0.00091 0.07160 -0.00078 -0.00113 0.00059 -0.05948 0.12697 0.20819 0.00466 0.14696 0.46238 -1.04024 0.15387 0.08037 -0.00574 1.82355 0.22309 -0.14227 0.07287 -0.05590 0.36951 0.26641 -0.01901 -0.69383 -0.07562 0.04188 -0.05866 -0.61612 -0.86297 -0.44928 -0.30951 -0.49018 -0.86545 0.30852 0.72956 0.43092 0.07299 -0.18856 -0.04725 0.04338 -0.18879 -0.22232 0.01048 -0.13298 0.08436 0.41425 -0.98050 0.22255 -0.24255 -0.34106 0.86293 0.43299 0.53167 -0.60664 0.67275 -0.72248 -0.27435 0.03183 2.15525 0.24213 -1.62615 0.36417 -0.23682 0.49907 0.17107 -0.00075 0.01744 0.01723 0.05390 -0.01818 0.00032 0.01372 -0.13208 -0.00936 -0.02306 0.02529 -0.03757 0.01071 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74103 1.22737 0.97728 1.00795 1.08790 0.80359 1.78959 1.80027 1.80737 0.21155 0.21026 0.20938 0.59656 0.72902 0.81588 0.24080 0.59949 0.81844 1.15969 0.83040 0.88145 0.72934 0.90172 1.09474 0.94740 -0.12466 0.31173 0.29290 1.15970 0.83039 0.88223 0.72913 1.08276 0.94849 0.91279 0.17173 0.00915 0.26322 1.15909 0.83128 0.82419 0.74308 0.96850 1.03046 1.15139 0.16010 0.27501 0.46461 1.17447 0.81419 0.78189 0.25092 0.84762 0.89006 0.79038 -0.05028 0.13651 0.15794 1.17425 0.81426 0.74841 0.46061 0.93818 0.87964 0.84730 0.16662 0.06672 0.21796 1.17439 0.81426 0.77761 0.51620 0.89647 0.86809 0.80799 0.07314 0.21307 0.24682 1.17446 0.81415 0.77523 0.45734 0.87956 0.91696 0.77857 0.11003 0.14897 0.20219 1.17418 0.81435 0.72619 0.80774 0.88237 0.91142 0.94526 0.18268 0.17743 0.24302 0.51614 0.25282 0.51544 0.24229 0.49161 0.17924 0.50148 0.19092 0.50563 0.21615 0.50543 0.21542 0.50732 0.24656 -3.2615 0.9170 0.6223 3.4446 -40.0002 -60.9468 -62.9798 4.3725 1.8251 1.2626 14.6421 -6.3045 -8.3376 4.3725 1.8251 1.2626 -58.1205 98.5286 -24.5820 -30.6922 11.5504 -7.3472 -7.5892 32.0718 -10.1124 -10.1858 -1149.3565 -491.5870 -181.2359 115.5499 -42.6583 109.7671 -36.4227 -82.0186 -61.2810 -294.1427 -290.1926 -107.7973 -4.7929 -15.7306 27.2215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1386 AuxInfo=1/0/N:9,6,8,5,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:16SN2N2NC3C3C3C3CHHHHHHH/rB:;;;s2s4;s5;s1s2s3;s3s6;s1;s6;s8;s4;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 2.680413 0.000000 2.750167 2.440722 0.000000 5.004497 2.333438 4.180963 0.000000 3.965359 1.370337 2.805455 1.377006 0.000000 4.541168 2.440678 2.444654 2.465710 1.432967 0.000000 1.820060 1.360964 1.364228 3.567083 2.325725 2.722092 0.000000 4.001224 2.769197 1.372663 3.699689 2.412608 1.402402 2.306990 0.000000 1.882091 4.117673 2.894483 6.406338 5.164460 5.263598 2.846606 4.255128 0.000000 5.634231 3.436558 3.429819 2.766297 2.216106 1.093075 3.815097 2.180687 6.300464 0.000000 4.845227 3.864138 2.095492 4.625943 3.424109 2.176837 3.289115 1.095679 4.734756 2.530918 0.000000 4.975302 2.484379 4.714848 1.018333 2.061874 3.368062 3.838482 4.474477 6.578070 3.774493 5.471565 0.000000 5.954208 3.273989 4.822322 1.015538 2.097575 2.706946 4.412787 4.084369 7.257605 2.587376 4.856002 1.763109 0.000000 2.478946 4.315115 2.778771 6.500160 5.215783 5.143607 3.019247 4.042602 1.098332 6.126218 4.394257 6.764654 7.288694 0.000000 2.478975 4.316850 2.781053 6.500786 5.216970 5.144125 3.020801 4.043841 1.098356 6.125680 4.395543 6.765771 7.291355 1.796441 0.000000 2.418800 4.970585 3.987661 7.297422 6.118806 6.324585 3.795623 5.352846 1.101455 7.375302 5.828955 7.364928 8.192511 1.814117 1.814102 0.000000 3.0885198 0.9014707 0.7009470 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2628 NPrTT= 13089 LenC2= 2489 LenP2D= 8748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.60D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -756.324473446646 -756.344292101858 -0.019818655212 -756.479805306733 -0.135513204874 -756.482243685929 -0.002438379197 -756.494118886010 -0.011875200081 -756.495855539466 -0.001736653456 -756.495956381608 -0.000100842142 -756.495959805032 -0.000003423424 -756.495961367454 -0.000001562423 -756.495944665771 0.000016701683 -756.495944547482 0.000000118289 -756.495944734556 -0.000000187074 -756.495944832252 -0.000000097696 -756.495944838576 -0.000000006324 -756.495944838621 -0.000000000045 -756.495944838641 -0.000000000020 -756.495944838643 -0.000000000002 -756.495944839 17 7.540414309267e+02 -2.772103362340e+03 7.661906148543e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21027860. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28316218e+00 3.60789816e-01 2.44847487e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 0.006261536 -0.032755730 -0.014797664 -0.014565363 0.003547636 -0.001762760 0.008283202 0.001720097 0.001225912 0.007977018 0.000972273 0.007362305 0.008442111 -0.012594397 -0.008422632 -0.002983802 0.000839704 0.000071908 -0.017505276 0.015704930 0.006293661 0.003533543 -0.000097039 0.001690642 0.014269633 0.023358753 0.013041349 -0.006958002 0.003863103 0.000505726 -0.000504677 -0.000884945 -0.000531293 0.005704569 -0.005907439 -0.003737305 -0.011412674 0.006740203 0.001128944 -0.001325485 -0.001028499 0.001488007 -0.000851392 0.000482216 -0.001904829 0.001635059 -0.003960867 -0.001651969 0.032755730 0.009062985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -756.501526944765 -756.501591484549 -0.000064539784 -756.501588026166 0.000003458383 -756.501593310048 -0.000005283881 -756.501593368685 -0.000000058637 -756.501593420640 -0.000000051955 -756.501593421881 -0.000000001241 -756.501593422127 -0.000000000246 -756.501593422170 -0.000000000043 -756.501593422175 -0.000000000005 -756.501593422 10 7.537833641098e+02 -2.763474339372e+03 7.620755827607e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21027708. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 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 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 -88.085125 -14.028440 -14.000166 -13.996708 -9.999249 -9.986851 -9.949780 -9.918140 -9.908833 -7.686282 -5.709572 -5.704002 -5.695947 -0.916521 -0.860168 -0.798985 -0.734171 -0.691215 -0.614269 -0.594974 -0.558816 -0.506002 -0.484122 -0.445064 -0.420022 -0.398651 -0.393546 -0.370611 -0.367675 -0.344889 -0.318828 -0.285220 -0.274856 -0.246383 -0.213358 -0.201658 -0.191207 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-0.98097 -0.21076 -0.41694 0.11172 0.90079 -0.25769 0.45698 -0.74799 0.60069 0.71011 -0.27295 -0.00097 2.09302 0.08993 -1.69564 0.38111 -0.21565 0.45164 0.22758 0.00009 0.03048 0.01042 0.05508 -0.01282 0.00160 0.01486 -0.12328 -0.00869 -0.02095 0.02574 -0.03458 0.01108 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74107 1.22731 0.97817 1.00760 1.08936 0.83344 1.78874 1.79884 1.80730 0.21206 0.21086 0.20977 0.57945 0.70458 0.80948 0.28495 0.61567 0.84595 1.15967 0.83043 0.88029 0.72138 0.90553 1.09959 0.94899 -0.13498 0.31307 0.29491 1.15974 0.83035 0.88491 0.73864 1.07532 0.94659 0.91294 0.17229 0.00419 0.26257 1.15906 0.83134 0.81950 0.73947 0.97139 1.02505 1.15788 0.17164 0.27529 0.47398 1.17446 0.81420 0.78229 0.24298 0.85142 0.89060 0.79140 -0.05866 0.12721 0.16309 1.17428 0.81428 0.74746 0.47189 0.93208 0.87808 0.84056 0.16248 0.07075 0.22289 1.17444 0.81427 0.77274 0.53384 0.88073 0.86132 0.79872 0.08486 0.20390 0.24219 1.17447 0.81415 0.77553 0.45738 0.87578 0.91577 0.77757 0.10670 0.15183 0.20461 1.17429 0.81433 0.72775 0.80988 0.86763 0.88668 0.93576 0.19122 0.17620 0.24051 0.51134 0.26285 0.51611 0.24192 0.48597 0.17827 0.49326 0.18905 0.50574 0.21613 0.50576 0.21622 0.50662 0.25643 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S N N N C C C C C H H H H H H H 0.255417 -0.018858 0.012472 -0.624600 0.221014 -0.314759 -0.367021 -0.253776 -0.824233 0.225807 0.241974 0.335765 0.317689 0.278130 0.278022 0.236957 0.00000 -1.40887732e+00 4.66800507e-01 3.41360877e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5810 1.1865 0.0868 3.7734 -40.3764 -61.5757 -62.3109 3.8057 3.5751 1.9722 14.3780 -6.8214 -7.5566 3.8057 3.5751 1.9722 -63.1495 102.9128 -26.6543 -28.9099 16.3795 -14.2897 -10.9353 32.4898 -11.4137 -11.8516 -1172.9182 -511.7508 -176.8637 106.2592 -17.9706 107.7787 -34.8369 -73.0741 -60.2088 -310.4424 -285.8794 -109.6002 1.0605 -12.8632 31.1422 0 -756.5015934 7.435E-9 1.775E-4 10.6896586,-5.0715251,-5.6181335,2.8294116,2.6579872,1.4663041 C01 [X(C5H7N3S1)] -1.4088773 0.4668005 0.0341361 @ -0.000029777 0.000353907 0.000168418 -0.000328244 -0.000099061 -0.000155581 -0.000107711 0.000275966 0.000060786 0.000284592 -0.000058431 0.000215715 0.000057521 0.000087316 -0.000146835 -0.000077273 -0.000110616 -0.000029502 0.000516449 -0.000247881 0.000069670 0.000251777 -0.000063847 0.000048367 -0.000447963 -0.000388933 -0.000260652 -0.000129930 0.000022980 0.000042374 -0.000001657 -0.000005498 -0.000030201 -0.000010375 -0.000058034 -0.000020581 -0.000184911 0.000124284 -0.000077572 0.000049125 0.000082042 0.000076916 0.000056876 0.000099759 0.000030491 0.000101501 -0.000013953 0.000008186 134.1386 AuxInfo=1/0/N:9,6,8,5,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:16SN2N2NC3C3C3C3CHHHHHHH/rB:;;;s2s4;s5;s1s2s3;s3s6;s1;s6;s8;s4;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000259225 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H7N3S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1386 0 1 AuxInfo=1/0/N:9,6,8,5,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:16SN2N2NC3C3C3C3CHHHHHHH/rB:;;;s2s4;s5;s1s2s3;s3s6;s1;s6;s8;s4;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20405.inp" -scrdir="/scratch/" chk=000259225-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000581 0.000193 0.010148 0.002673 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.238323e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 491.1137658976 112 256 112 37 37 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1386 AuxInfo=1/0/N:9,6,8,5,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:16SN2N2NC3C3C3C3CHHHHHHH/rB:;;;s2s4;s5;s1s2s3;s3s6;s1;s6;s8;s4;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 2.680414 0.000000 2.750168 2.440722 0.000000 5.004497 2.333437 4.180963 0.000000 3.965359 1.370337 2.805456 1.377006 0.000000 4.541168 2.440678 2.444655 2.465710 1.432966 0.000000 1.820061 1.360964 1.364228 3.567083 2.325725 2.722092 0.000000 4.001225 2.769197 1.372663 3.699689 2.412608 1.402401 2.306991 0.000000 1.882092 4.117673 2.894482 6.406338 5.164460 5.263598 2.846606 4.255129 0.000000 5.634232 3.436557 3.429820 2.766297 2.216106 1.093075 3.815097 2.180687 6.300464 0.000000 4.845227 3.864137 2.095491 4.625943 3.424108 2.176836 3.289115 1.095679 4.734756 2.530918 0.000000 4.975302 2.484379 4.714848 1.018333 2.061874 3.368062 3.838482 4.474477 6.578069 3.774493 5.471565 0.000000 5.954209 3.273988 4.822323 1.015538 2.097575 2.706946 4.412787 4.084369 7.257605 2.587376 4.856002 1.763109 0.000000 2.478946 4.315115 2.778770 6.500160 5.215783 5.143606 3.019247 4.042602 1.098331 6.126218 4.394256 6.764653 7.288694 0.000000 2.478975 4.316850 2.781053 6.500785 5.216970 5.144125 3.020801 4.043841 1.098356 6.125680 4.395542 6.765770 7.291355 1.796440 0.000000 2.418800 4.970585 3.987661 7.297422 6.118806 6.324585 3.795623 5.352847 1.101455 7.375302 5.828955 7.364928 8.192512 1.814117 1.814103 0.000000 C5H7N3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1386 AuxInfo=1/0/N:9,6,8,5,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:16SN2N2NC3C3C3C3CHHHHHHH/rB:;;;s2s4;s5;s1s2s3;s3s6;s1;s6;s8;s4;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; 3.0885191 0.9014706 0.7009469 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= 2628 NPrTT= 13089 LenC2= 2489 LenP2D= 8748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.60D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -756.332534981968 -756.344483243287 -0.011948261319 -756.483907390284 -0.139424146997 -756.484978634290 -0.001071244007 -756.499471293701 -0.014492659410 -756.501396754909 -0.001925461208 -756.501538320926 -0.000141566018 -756.501543234210 -0.000004913284 -756.501544321492 -0.000001087281 -756.501603583616 -0.000059262124 -756.501603458590 0.000000125026 -756.501603636724 -0.000000178134 -756.501603719339 -0.000000082614 -756.501603724530 -0.000000005191 -756.501603724625 -0.000000000095 -756.501603724640 -0.000000000015 -756.501603724652 -0.000000000013 -756.501603725 17 7.537834164274e+02 -2.763474452005e+03 7.620756659549e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21027892. IVT= 57742 IEndB= 57742 NGot= 402653184 MDV= 382570487 LenX= 382570487 LenY= 382557502 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= 6328 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21017660. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.44D-15 1.96D-09 XBig12= 3.31D+02 9.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.44D-15 1.96D-09 XBig12= 7.76D+01 2.07D+00. 48 vectors produced by pass 2 Test12= 5.44D-15 1.96D-09 XBig12= 6.67D-01 1.71D-01. 48 vectors produced by pass 3 Test12= 5.44D-15 1.96D-09 XBig12= 2.38D-04 2.44D-03. 37 vectors produced by pass 4 Test12= 5.44D-15 1.96D-09 XBig12= 4.86D-08 6.46D-05. 8 vectors produced by pass 5 Test12= 5.44D-15 1.96D-09 XBig12= 8.47D-12 3.79D-07. 2 vectors produced by pass 6 Test12= 5.44D-15 1.96D-09 XBig12= 1.67D-15 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 239 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.730 -1.800 94.560 0.012 -0.010 40.885 277.416 -8.152 200.641 0.071 -0.056 59.779 (Enter /mnt/data/applications/G09/g09/l716.exe) PT298.800S 2018-02-21T07:38:38.000+01:00 -88.08512 -14.02844 -14.00017 -13.99670 -9.99924 -9.98685 -9.94978 -9.91813 -9.90883 -7.68628 -5.70957 -5.70400 -5.69595 -0.91652 -0.86017 -0.79898 -0.73417 -0.69121 -0.61427 -0.59497 -0.55882 -0.50600 -0.48412 -0.44506 -0.42002 -0.39865 -0.39354 -0.37061 -0.36768 -0.34489 -0.31882 -0.28522 -0.27485 -0.24638 -0.21336 -0.20166 -0.19121 -0.06105 -0.04371 0.01371 0.04110 0.05428 0.07863 0.09906 0.12292 0.12825 0.13958 0.15112 0.17567 0.18722 0.19874 0.22751 0.23960 0.24946 0.25439 0.26783 0.26899 0.30530 0.33258 0.33429 0.33814 0.34485 0.35288 0.38669 0.38873 0.40764 0.40793 0.43283 0.45378 0.48170 0.50313 0.52612 0.54130 0.56359 0.60190 0.62234 0.62381 0.64724 0.67941 0.69140 0.71864 0.73681 0.81093 0.82468 0.86539 0.88653 0.92002 0.94248 0.95580 0.98600 1.07581 1.07888 1.10076 1.14540 1.20399 1.28407 1.33421 1.44661 1.47579 5.12817 5.13784 5.20594 7.41679 22.34997 22.44787 22.50849 22.55894 22.66318 31.45721 31.51765 31.54742 191.66746 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S N N N C C C C C H H H H H H H 0.255330 -0.018882 0.012333 -0.624578 0.221021 -0.314814 -0.366785 -0.253724 -0.824215 0.225777 0.241982 0.335769 0.317679 0.278126 0.278019 0.236961 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S N N N C C C C C 0.255330 -0.018882 0.012333 0.028870 0.221021 -0.089036 -0.366785 -0.011742 -0.031108 0.00000 1.42492928e+00 4.16635670e-01 -5.09263835e-03 1.46729622e+02 -1.79951083e+00 9.45599205e+01 1.21113668e-02 -9.88989361e-03 4.08846203e+01 -6.9676 -0.0029 -0.0020 -0.0020 5.9680 7.2359 78.0123 105.9845 152.5200 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 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 77.9143 105.9830 152.5163 173.8274 199.8268 277.0938 406.6988 410.5722 429.4052 433.7769 532.4429 540.7848 648.6705 661.3725 699.9935 762.6695 815.9521 895.0388 921.6942 959.9655 980.4956 990.3375 1025.1881 1076.7335 1193.3190 1277.1185 1334.1885 1343.0426 1350.5859 1428.0927 1433.2911 1451.4210 1524.5442 1566.0188 1620.4403 3024.1426 3135.9828 3147.6286 3158.4003 3170.6259 3548.0626 3704.8653 3.4639 1.0959 4.4891 3.5908 6.1405 4.0916 5.2264 1.1761 2.8968 4.6866 1.1688 7.5056 4.9020 7.2984 7.9359 3.5899 1.7433 4.2898 8.7940 1.4006 1.1786 1.2791 1.8888 1.6565 2.4912 6.0560 2.8511 1.4036 1.5337 3.7621 1.0526 1.0583 4.9198 3.2610 1.5146 1.0283 1.0898 1.1037 1.1056 1.0975 1.0452 1.1045 0.0124 0.0073 0.0615 0.0639 0.1445 0.1851 0.5093 0.1168 0.3147 0.5196 0.1952 1.2933 1.2153 1.8809 2.2911 1.2303 0.6838 2.0248 4.4016 0.7604 0.6676 0.7391 1.1696 1.1315 2.0902 5.8197 2.9902 1.4916 1.6483 4.5206 1.2740 1.3135 6.7371 4.7118 2.3432 5.5411 6.3146 6.4429 6.4983 6.5002 7.7526 8.9321 6.5786 1.4114 1.9205 5.8060 4.3541 3.3491 0.6289 185.1215 3.7425 8.3180 131.3893 5.8998 1.2855 1.1654 11.1370 0.0080 58.0529 24.7784 6.6797 0.0927 8.6453 8.5891 27.6386 20.8880 102.3318 46.9473 185.7111 24.7874 7.2206 88.4774 13.3763 35.0414 171.4958 246.9962 426.0094 26.1109 16.6214 10.8194 12.2377 18.5034 89.9724 38.3235 16 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.13 0.00 0.00 0.02 0.00 0.00 0.13 0.00 0.00 -0.16 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 -0.33 0.00 0.00 -0.04 0.00 0.00 0.13 0.00 0.00 -0.19 0.00 0.00 -0.21 0.03 -0.26 -0.51 -0.03 0.26 -0.51 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.10 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.04 -0.40 -0.29 -0.25 0.40 0.29 -0.25 0.00 0.00 0.61 0.00 0.00 0.15 0.00 0.00 -0.20 0.00 0.00 -0.26 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 0.30 0.00 0.00 -0.18 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.62 0.00 0.00 0.02 0.00 0.00 -0.22 0.00 0.00 0.06 0.27 0.10 0.11 -0.27 -0.10 0.11 0.00 0.00 -0.35 0.07 0.02 0.00 -0.04 0.09 0.00 0.06 0.14 0.00 -0.09 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