Gaussian 09 GINC-KIMIK2062 CBGUSER 000100962 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 106.12519999999999 0 1 AuxInfo=1/0/N:6,5,3,7,4,2,1/CRV:4.2,6.1/rA:16SN1CCCCC2HHHHHHHHH/rB:;;s1s3;s3;s1;s2s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30793.inp" -scrdir="/scratch/" chk=000100962.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000100962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 4 6 7 4 5 8 9 10 11 7 12 13 14 15 16 1.816 1.8074 1.1603 1.5261 1.5298 1.0982 1.0983 1.095 1.0951 1.4688 1.0961 1.0961 1.0931 1.093 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 5 5 8 1 1 1 3 3 10 3 3 3 7 7 12 1 1 1 14 14 15 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 5 8 9 8 9 9 3 10 11 10 11 11 7 12 13 12 13 13 14 15 16 15 16 16 98.3378 110.9533 110.1907 110.0018 109.3207 109.3778 106.9051 110.7205 108.7974 108.8232 110.0731 109.9324 108.4444 111.0936 109.8538 109.8411 109.3348 109.5264 107.1036 110.4156 110.4294 109.2305 109.7059 108.5071 108.5032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 2 2 7 7 5 5 9 9 -1 -2 180.0793 estimate D2E/DX2|estimate D2E/DX2 180.0393 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 6 6 6 4 4 4 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 10 11 14 15 16 1 10 11 1 10 11 1 10 11 7 12 13 7 12 13 7 12 13 178.4139 -60.4959 57.4813 60.5744 -60.9312 179.8198 -179.7372 59.9305 -59.4642 -58.5189 -178.8512 61.7541 59.0991 -61.2332 179.3721 -178.388 -57.2851 60.277 59.8833 -179.0139 -61.4518 -56.8577 64.2451 -178.1928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 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= 2080 NPrTT= 10043 LenC2= 1961 LenP2D= 6853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.48D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00273 0.00366 0.00420 0.03742 0.04520 0.04763 0.04940 0.05111 0.05922 0.06142 0.08093 0.08221 0.09753 0.10258 0.10557 0.11978 0.12915 0.13560 0.15910 0.16000 0.16116 0.16283 0.19992 0.21931 0.22663 0.23466 0.25243 0.26017 0.29368 0.31222 0.33031 0.33879 0.33930 0.34124 0.34139 0.34237 0.34378 0.34462 0.34478 0.35978 1.14566 RFO step: Lambda=-2.27108596D-06. 1 2 3 0.00139791 0.00000162 0.00000000 0.00000553 0.00000542 0.00000542 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 3.57985 3.55755 2.25623 2.90666 2.94171 2.08866 2.08852 2.08908 2.08909 2.78431 2.09294 2.09293 2.08245 2.08247 2.08099 1.72273 1.93474 1.91816 1.91804 1.90978 1.91011 1.87192 1.89995 1.88826 1.88839 1.94059 1.94074 1.90443 1.96533 1.92129 1.92120 1.89366 1.89331 1.86605 1.92776 1.92792 1.85751 1.92698 1.91116 1.91120 3.13070 3.13712 -3.13579 -1.02486 1.03620 1.06749 -1.06945 3.14054 -3.13929 1.06538 -1.06051 -1.02591 -3.10443 1.05286 1.03019 -1.04832 3.10897 -3.14070 -1.02521 1.02751 1.02417 3.13966 -1.09080 -1.02232 1.09317 -3.13730 -0.00017 -0.00009 -0.00122 0.00000 -0.00010 0.00002 0.00005 -0.00002 -0.00003 -0.00012 -0.00008 -0.00007 -0.00001 -0.00001 -0.00013 -0.00026 0.00009 0.00001 0.00000 -0.00004 -0.00005 -0.00002 0.00016 -0.00003 -0.00001 -0.00007 -0.00007 0.00002 -0.00016 0.00004 0.00002 0.00004 0.00009 -0.00001 0.00007 0.00009 0.00014 -0.00006 -0.00012 -0.00012 0.00001 -0.00009 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00004 -0.00002 -0.00004 0.00003 0.00002 -0.00002 0.00001 -0.00002 -0.00006 -0.00003 0.00005 0.00002 0.00004 -0.00133 -0.00110 -0.00016 0.00018 0.00018 0.00003 0.00004 0.00012 0.00013 -0.00001 -0.00005 -0.00005 0.00012 0.00011 -0.00004 0.00024 0.00035 -0.00016 -0.00013 0.00013 0.00013 -0.00035 0.00089 0.00069 0.00065 -0.00075 -0.00074 -0.00069 -0.00007 0.00019 0.00018 -0.00012 -0.00005 -0.00013 0.00071 0.00069 0.00098 -0.00078 -0.00081 -0.00080 0.00114 -0.00091 -0.00095 -0.00090 -0.00098 -0.00010 -0.00008 -0.00009 0.00008 -0.00087 0.00098 0.00037 -0.00058 0.00128 -0.00022 -0.00117 0.00068 0.00073 0.00066 0.00072 0.00062 0.00054 0.00060 0.00088 0.00080 0.00087 -0.00013 0.00004 -0.00098 -0.00015 -0.00064 0.00001 0.00007 -0.00017 -0.00021 -0.00035 -0.00023 -0.00020 -0.00013 -0.00014 -0.00036 -0.00125 0.00029 0.00049 0.00039 -0.00037 -0.00043 -0.00041 0.00027 -0.00035 -0.00010 -0.00001 0.00002 0.00016 -0.00079 -0.00003 0.00005 0.00018 0.00051 0.00014 -0.00003 0.00008 0.00021 0.00024 -0.00023 -0.00028 -0.00146 -0.00055 -0.00003 -0.00010 -0.00015 -0.00005 -0.00038 -0.00021 -0.00083 -0.00056 -0.00076 -0.00077 -0.00050 -0.00071 -0.00074 -0.00047 -0.00068 -0.00036 -0.00069 -0.00050 -0.00091 -0.00124 -0.00106 0.00004 -0.00029 -0.00011 -0.00147 -0.00106 -0.00114 0.00003 -0.00046 0.00004 0.00012 -0.00005 -0.00008 -0.00035 -0.00028 -0.00026 -0.00002 -0.00003 -0.00041 -0.00101 0.00064 0.00033 0.00026 -0.00023 -0.00030 -0.00075 0.00115 0.00034 0.00054 -0.00075 -0.00070 -0.00051 -0.00086 0.00016 0.00023 0.00005 0.00046 0.00001 0.00068 0.00077 0.00120 -0.00053 -0.00103 -0.00107 -0.00032 -0.00147 -0.00097 -0.00100 -0.00113 -0.00015 -0.00046 -0.00030 -0.00075 -0.00144 0.00023 -0.00040 -0.00109 0.00058 -0.00097 -0.00166 0.00001 0.00038 -0.00003 0.00021 -0.00030 -0.00070 -0.00046 0.00092 0.00051 0.00075 3.57838 3.55649 2.25510 2.90668 2.94125 2.08870 2.08864 2.08903 2.08901 2.78396 2.09266 2.09267 2.08243 2.08244 2.08059 1.72172 1.93538 1.91849 1.91829 1.90955 1.90981 1.87116 1.90111 1.88859 1.88893 1.93983 1.94004 1.90392 1.96447 1.92145 1.92143 1.89372 1.89377 1.86605 1.92844 1.92869 1.85872 1.92645 1.91013 1.91013 3.13038 3.13565 -3.13676 -1.02586 1.03507 1.06734 -1.06991 3.14024 -3.14003 1.06395 -1.06028 -1.02631 -3.10551 1.05344 1.02923 -1.04998 3.10898 -3.14032 -1.02523 1.02772 1.02387 3.13896 -1.09127 -1.02140 1.09368 -3.13654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001223 0.000167 0.003893 0.001398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.876593e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 4 6 7 4 5 8 9 10 11 7 12 13 14 15 16 1.8944 1.8826 1.1939 1.5381 1.5567 1.1053 1.1052 1.1055 1.1055 1.4734 1.1075 1.1075 1.102 1.102 1.1012 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0012|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 4 4 4 4 5 5 8 1 1 1 3 3 10 3 3 3 7 7 12 1 1 1 14 14 15 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 5 8 9 8 9 9 3 10 11 10 11 11 7 12 13 12 13 13 14 15 16 15 16 16 98.7051 110.8526 109.9026 109.8953 109.4222 109.4412 107.2531 108.8594 108.1891 108.1968 111.1876 111.1964 109.1159 112.6052 110.082 110.0769 108.4989 108.4785 106.9166 110.4523 110.4616 106.4277 110.4081 109.5012 109.5038 -DE/DX = -0.0003|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A26 2 7 5 9 -1 179.3761 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 6 6 6 4 4 4 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 10 11 14 15 16 1 10 11 1 10 11 1 10 11 7 12 13 7 12 13 7 12 -179.6673 -58.72 59.3701 61.1625 -61.2748 179.9398 -179.8678 61.042 -60.7628 -58.7803 -177.8705 60.3246 59.0257 -60.0644 178.1307 -179.9488 -58.7399 58.8721 58.6807 179.8895 -62.4985 -58.5747 62.6341 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.12519999999999 AuxInfo=1/0/N:6,5,3,7,4,2,1/CRV:4.2,6.1/rA:16SN1CCCCC2HHHHHHHHH/rB:;;s1s3;s3;s1;s2s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 6.196381 0.000000 2.754581 3.486054 0.000000 1.815958 4.916614 1.526096 0.000000 4.141732 2.629118 1.529822 2.517759 0.000000 1.807375 7.622282 4.146368 2.741566 5.251864 0.000000 5.225975 1.160269 2.472910 3.820430 1.468849 6.551489 0.000000 2.934153 3.550847 1.098192 2.166077 2.158258 4.458882 2.718807 0.000000 2.936465 3.519436 1.098272 2.163740 2.159051 4.477898 2.696142 1.764560 0.000000 2.403785 5.225133 2.162194 1.094999 2.761158 2.890632 4.112386 3.072882 2.507716 0.000000 2.404202 5.244180 2.160477 1.095089 2.755310 2.861992 4.124205 2.511821 3.070138 1.776797 0.000000 4.436921 3.165478 2.163520 2.738192 1.096115 5.329787 2.103594 3.066856 2.518931 2.526604 3.070404 0.000000 4.448308 3.168313 2.163361 2.761855 1.096117 5.338892 2.106008 2.499383 3.067214 3.114696 2.545731 1.763419 0.000000 2.416555 7.744955 4.362916 2.912307 5.299788 1.093087 6.648263 4.910687 4.601038 2.634206 3.146659 5.150450 5.456944 0.000000 2.416695 7.737732 4.349624 2.915921 5.288201 1.093023 6.639497 4.560602 4.915313 3.192174 2.608164 5.436483 5.148022 1.787532 0.000000 2.400646 8.518159 5.033542 3.729797 6.246049 1.093157 7.486215 5.239627 5.257743 3.910458 3.888474 6.357974 6.365165 1.774379 1.774282 0.000000 10.3349596 0.6833100 0.6514207 -9.92347 -9.91792 -7.68100 -5.70447 -5.69930 -5.68910 -0.85267 -0.77469 -0.73555 -0.66711 -0.58779 -0.54311 -0.47204 -0.46025 -0.41378 -0.40657 -0.39635 -0.38177 -0.35198 -0.33906 -0.32581 -0.30062 -0.29754 -0.29565 -0.28086 -0.19108 -0.00705 -0.00153 0.01442 0.03654 0.07290 0.08106 0.11117 0.12563 0.13231 0.14537 0.15444 0.15972 0.17974 0.18679 0.20356 0.21331 0.22369 0.23802 0.24697 0.26865 0.27566 0.28201 0.28806 0.32169 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-0.15069 -0.00237 0.02415 0.00432 0.09994 -0.07147 -0.09568 -0.09112 -0.01780 -0.02784 0.01314 0.02032 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 9 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|9 H 1S|2S|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 0.74101 1.22742 0.97673 1.00938 1.06924 0.85365 1.78831 1.79573 1.81329 0.21237 0.21168 0.20889 0.57286 0.66239 0.88686 0.26096 0.51475 0.95870 1.16036 0.82966 0.94853 0.72740 1.03482 0.87942 0.82878 0.16376 0.20526 0.21191 1.17425 0.81426 0.72512 0.60866 0.83615 0.88795 0.95347 0.01712 0.11601 0.20528 1.17424 0.81421 0.71573 0.77631 0.85335 0.88028 0.95218 0.07240 0.15085 0.31528 1.17421 0.81424 0.72924 0.62648 0.83700 0.91076 0.96137 0.05685 0.12410 0.18514 1.17418 0.81438 0.72276 0.80801 0.88236 0.90381 0.95603 0.17962 0.18559 0.25085 1.17462 0.81374 0.78432 0.31570 0.92352 0.82174 0.78742 0.14088 0.19073 0.21492 0.51348 0.24471 0.51350 0.24486 0.51498 0.23138 0.51490 0.23341 0.50917 0.24403 0.50922 0.24252 0.51142 0.23129 0.51143 0.23117 0.50844 0.22826 3.8527 -3.2999 0.0179 5.0728 -63.9433 -50.9535 -50.0792 0.1247 -0.0431 0.0057 -8.9513 4.0385 4.9128 0.1247 -0.0431 0.0057 36.0203 -14.0074 0.0408 -29.3396 -26.4773 0.3325 -29.5320 -7.3613 0.0606 0.0443 -2211.9423 -184.2432 -80.1782 17.7183 0.0315 -33.6404 -0.1561 -0.0020 0.1043 -387.2298 -362.4127 -40.7769 0.2950 0.1585 -17.9609 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.12519999999999 AuxInfo=1/0/N:6,5,3,7,4,2,1/CRV:4.2,6.1/rA:16SN1CCCCC2HHHHHHHHH/rB:;;s1s3;s3;s1;s2s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 6.311889 0.000000 2.799693 3.562394 0.000000 1.894375 4.996381 1.538136 0.000000 4.226167 2.667301 1.556684 2.548287 0.000000 1.882576 7.815949 4.261736 2.865704 5.410427 0.000000 5.318859 1.193948 2.521387 3.867601 1.473396 6.717930 0.000000 2.957510 3.623463 1.105271 2.178293 2.188413 4.565326 2.768677 0.000000 2.959684 3.621904 1.105196 2.178144 2.188604 4.562180 2.768134 1.779799 0.000000 2.473505 5.334994 2.194792 1.105496 2.817058 2.984784 4.186892 3.104490 2.535149 0.000000 2.473614 5.335127 2.194905 1.105499 2.814926 2.991266 4.185990 2.537096 3.104493 1.801303 0.000000 4.544690 3.198173 2.198609 2.787303 1.107537 5.505877 2.105482 3.106100 2.546320 2.601113 3.154721 0.000000 4.543600 3.198663 2.198539 2.788279 1.107530 5.509395 2.105216 2.545098 3.106156 3.159689 2.599770 1.779638 0.000000 2.491645 7.945982 4.479162 3.038446 5.466054 1.101987 6.821040 5.016966 4.680592 2.740121 3.288564 5.337225 5.635594 0.000000 2.491775 7.952412 4.483577 3.039679 5.469179 1.101993 6.826078 4.690640 5.018209 3.281186 2.748159 5.632462 5.343865 1.809885 0.000000 2.435024 8.677423 5.118388 3.838215 6.381190 1.101215 7.623489 5.309523 5.306853 4.002290 4.008042 6.517422 6.520330 1.799239 1.799274 0.000000 9.8953535 0.6544673 0.6236835 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= 95 95 95 95 95 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 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= 2080 NPrTT= 10043 LenC2= 1956 LenP2D= 6778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.77D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -648.133112221647 -648.152524470155 -0.019412248508 -648.230695156486 -0.078170686331 -647.933206303752 0.297488852734 -648.253312558310 -0.320106254558 -648.284358043600 -0.031045485290 -648.284369780082 -0.000011736483 -648.284385097890 -0.000015317807 -648.284386740759 -0.000001642870 -648.284465588832 -0.000078848073 -648.284465656909 -0.000000068076 -648.284465621294 0.000000035615 -648.284465661339 -0.000000040045 -648.284465662397 -0.000000001058 -648.284465662417 -0.000000000020 -648.284465662429 -0.000000000011 -648.284465662 16 6.463387927166e+02 -2.180820970851e+03 5.593749042510e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808544. IVT= 47382 IEndB= 47382 NGot= 402653184 MDV= 391764307 LenX= 391764307 LenY= 391754650 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51578651e+00 -1.29828082e+00 7.03106337e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.000999483 0.037160483 0.000373584 -0.065364666 0.033454322 -0.000420352 0.004822965 0.006502090 -0.000312356 -0.013162110 -0.011224461 0.000156964 -0.005758943 0.001885770 -0.000216020 0.014457032 -0.012223332 -0.000057754 0.060899484 -0.035760672 0.000663968 0.000479731 0.003090818 0.003817407 0.000148714 0.003243609 -0.003705571 0.000154317 -0.005403203 -0.005972333 0.000572349 -0.005630166 0.005762356 -0.001252360 -0.004376700 -0.005584445 -0.001444297 -0.004364913 0.005457445 0.001580286 -0.005132236 -0.004930808 0.001440862 -0.005168107 0.004970476 0.003426119 0.003946699 -0.000002560 0.065364666 0.016417455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -648.289405112826 -648.291579638638 -0.002174525812 -648.291611034047 -0.000031395409 -648.291620740727 -0.000009706681 -648.291622445052 -0.000001704325 -648.291678363524 -0.000055918472 -648.291678119299 0.000000244225 -648.291678315567 -0.000000196268 -648.291678446957 -0.000000131390 -648.291678449323 -0.000000002365 -648.291678449453 -0.000000000130 -648.291678449456 -0.000000000003 -648.291678449 12 6.458245183890e+02 -2.166237090132e+03 5.524327231600e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808544. IVT= 47382 IEndB= 47382 NGot= 402653184 MDV= 391764307 LenX= 391764307 LenY= 391754650 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= 4656 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 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 -88.081338 -14.016933 -9.956336 -9.952837 -9.939177 -9.928678 -9.924445 -7.682001 -5.705667 -5.700993 -5.690283 -0.839542 -0.761958 -0.719529 -0.662219 -0.585583 -0.542662 -0.469811 -0.454917 -0.407256 -0.400742 -0.391578 -0.379946 -0.349272 -0.333052 -0.325997 -0.302308 -0.291395 -0.290841 -0.280429 -0.192902 -0.018944 -0.011995 -0.004220 0.014782 0.069462 0.075892 0.106405 0.121382 0.129300 0.141179 0.151047 0.151806 0.173276 0.180753 0.197359 0.207762 0.217375 0.235935 0.247760 0.264162 0.274205 0.279543 0.287035 0.315690 0.352102 0.352456 0.354322 0.407501 0.420065 0.438241 0.477453 0.485362 0.544601 0.601548 0.612300 0.629112 0.642048 0.724085 0.781881 0.820458 0.869719 0.887723 0.937641 0.974556 1.005675 1.029792 1.041663 1.043937 1.094291 1.107580 1.126784 1.201983 1.289830 1.389077 5.138809 5.139854 5.228126 7.360007 22.422094 22.521917 22.549951 22.607129 22.633667 31.479976 191.595458 121.096421 22.047998 15.957611 15.949650 15.957867 15.958246 15.957066 18.393140 17.453074 17.460370 17.474509 2.204625 1.473870 1.710301 1.484833 1.673695 1.622580 1.436643 0.876918 1.199310 0.993976 1.068657 1.006367 1.272834 1.587431 1.101066 1.918389 1.414089 1.567260 1.756648 1.836814 1.772812 1.719260 1.872495 2.028069 1.131742 1.113970 1.096939 1.442227 1.238038 1.168898 1.358375 0.894608 1.401698 1.223958 1.305746 1.322511 1.669222 1.466613 1.142842 1.583356 1.154274 1.478214 1.305398 1.479481 1.480256 1.360374 1.573293 2.429298 1.102862 2.038771 1.872373 1.919372 2.488436 2.525625 2.396001 2.093290 2.383445 2.480885 2.979600 3.529949 3.044755 3.335183 3.165275 3.345669 2.465628 2.719750 2.686499 2.542870 2.625190 2.576016 2.711107 2.748483 3.701293 2.937804 13.842177 13.885766 13.878122 29.706284 57.415223 57.402544 57.401431 57.394287 57.372354 80.061218 495.126462 6.458245183890D+02 PT290.700S 2017-07-25T01:31:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S N C C C C C H H H H H H H H H 0.235760 0.010094 -0.338260 -0.704845 -0.419393 -0.877587 -0.167593 0.241817 0.241641 0.253635 0.251696 0.246795 0.248262 0.257283 0.257405 0.263291 0.00000 -9.92868 -9.92445 -7.68200 -5.70567 -5.70099 -5.69028 -0.83954 -0.76196 -0.71953 -0.66222 -0.58558 -0.54266 -0.46981 -0.45492 -0.40726 -0.40074 -0.39158 -0.37995 -0.34927 -0.33305 -0.32600 -0.30231 -0.29139 -0.29084 -0.28043 -0.19290 -0.01894 -0.01199 -0.00422 0.01478 0.06946 0.07589 0.10641 0.12138 0.12930 0.14118 0.15105 0.15181 0.17328 0.18075 0.19736 0.20776 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-0.05751 0.11799 -0.11145 0.00027 0.00996 -0.01245 0.08664 -0.06556 -0.10672 -0.09106 -0.01140 -0.02209 0.01056 0.01762 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 9 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|9 H 1S|2S|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 0.74105 1.22735 0.97764 1.00900 1.07361 0.87023 1.78747 1.79424 1.81319 0.21280 0.21224 0.20922 0.55702 0.63755 0.88151 0.30564 0.54008 0.97917 1.16045 0.82962 0.95410 0.75010 1.01443 0.86833 0.82447 0.17363 0.21586 0.22492 1.17429 0.81428 0.72519 0.62162 0.82467 0.88123 0.95037 0.02000 0.11824 0.20162 1.17435 0.81423 0.71580 0.78196 0.82818 0.86024 0.94488 0.08311 0.15774 0.30006 1.17425 0.81426 0.72795 0.63872 0.83017 0.90328 0.95425 0.05478 0.12986 0.18406 1.17428 0.81440 0.72237 0.81245 0.85067 0.89232 0.94835 0.18344 0.19124 0.25017 1.17467 0.81379 0.78868 0.32971 0.91268 0.81043 0.77435 0.13131 0.19128 0.22178 0.51020 0.25067 0.51021 0.25050 0.51029 0.24104 0.51031 0.24086 0.50438 0.24985 0.50439 0.24986 0.50768 0.23654 0.50768 0.23650 0.50581 0.23628 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S N C C C C C H H H H H H H H H 0.170998 -0.015907 -0.331515 -0.660558 -0.411591 -0.839683 -0.148697 0.239138 0.239291 0.248664 0.248824 0.245771 0.245754 0.255781 0.255819 0.257911 0.00000 1.54562123e+00 -1.31159859e+00 -1.54987202e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9286 -3.3338 -0.0394 5.1526 -64.3639 -50.8595 -50.3336 0.3087 -0.0465 -0.0219 -9.1782 4.3261 4.8521 0.3087 -0.0465 -0.0219 44.2535 -14.8373 -1.1452 -27.8850 -28.0301 -0.6491 -29.0484 -7.8914 -0.2547 -0.0216 -2316.0755 -189.7615 -81.2878 21.1735 -0.8534 -33.2000 -0.9200 -1.7017 -0.7603 -401.7377 -378.4267 -41.6058 -0.4552 -0.2252 -18.5967 0 -648.2916784 9.61E-9 2.569E-4 -6.8238041,3.2163849,3.6074192,0.2295281,-0.034564,-0.0162815 C01 [X(C5H9N1S1)] 1.5456212 -1.3115986 -0.0154987 @ -0.000033723 -0.000105970 -0.000017212 0.001097060 -0.000540409 0.000043968 -0.000053755 -0.000299420 0.000024879 0.000306431 0.000227271 0.000024109 -0.000058734 -0.000018448 0.000070481 -0.000240248 0.000191325 0.000009827 -0.000958674 0.000551728 -0.000111378 -0.000048329 0.000048058 -0.000016274 -0.000046847 0.000068179 -0.000000585 -0.000046665 -0.000003308 0.000019539 -0.000053446 -0.000005561 -0.000034644 -0.000021182 0.000048512 0.000062641 0.000022138 0.000023637 -0.000069655 0.000079892 -0.000002769 0.000012380 0.000090176 -0.000004066 -0.000018937 -0.000034095 -0.000178759 0.000000860 106.12519999999999 AuxInfo=1/0/N:6,5,3,7,4,2,1/CRV:4.2,6.1/rA:16SN1CCCCC2HHHHHHHHH/rB:;;s1s3;s3;s1;s2s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000100962 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H9NS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 106.12519999999999 0 1 AuxInfo=1/0/N:6,5,3,7,4,2,1/CRV:4.2,6.1/rA:16SN1CCCCC2HHHHHHHHH/rB:;;s1s3;s3;s1;s2s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12648.inp" -scrdir="/scratch/" chk=000100962-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 000100962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001093 0.000257 0.012151 0.005392 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.710652e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 319.6881663340 96 216 96 31 31 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 0 106.12519999999999 AuxInfo=1/0/N:6,5,3,7,4,2,1/CRV:4.2,6.1/rA:16SN1CCCCC2HHHHHHHHH/rB:;;s1s3;s3;s1;s2s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 6.311889 0.000000 2.799693 3.562394 0.000000 1.894376 4.996380 1.538135 0.000000 4.226167 2.667301 1.556683 2.548286 0.000000 1.882576 7.815949 4.261735 2.865705 5.410426 0.000000 5.318860 1.193948 2.521388 3.867601 1.473396 6.717930 0.000000 2.957511 3.623463 1.105271 2.178293 2.188413 4.565326 2.768677 0.000000 2.959685 3.621904 1.105197 2.178144 2.188604 4.562179 2.768135 1.779800 0.000000 2.473505 5.334994 2.194791 1.105496 2.817058 2.984783 4.186892 3.104490 2.535149 0.000000 2.473614 5.335127 2.194905 1.105498 2.814926 2.991266 4.185990 2.537096 3.104492 1.801302 0.000000 4.544690 3.198173 2.198608 2.787302 1.107536 5.505877 2.105482 3.106100 2.546320 2.601113 3.154721 0.000000 4.543601 3.198663 2.198539 2.788279 1.107531 5.509395 2.105216 2.545098 3.106156 3.159688 2.599771 1.779637 0.000000 2.491645 7.945982 4.479162 3.038447 5.466053 1.101987 6.821040 5.016966 4.680591 2.740121 3.288563 5.337225 5.635593 0.000000 2.491775 7.952412 4.483577 3.039679 5.469178 1.101993 6.826078 4.690640 5.018209 3.281186 2.748159 5.632462 5.343865 1.809886 0.000000 2.435024 8.677424 5.118388 3.838216 6.381190 1.101215 7.623489 5.309524 5.306853 4.002290 4.008042 6.517422 6.520330 1.799240 1.799274 0.000000 C5H9NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.12519999999999 AuxInfo=1/0/N:6,5,3,7,4,2,1/CRV:4.2,6.1/rA:16SN1CCCCC2HHHHHHHHH/rB:;;s1s3;s3;s1;s2s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 9.8953498 0.6544674 0.6236835 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= 2080 NPrTT= 10043 LenC2= 1956 LenP2D= 6778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.77D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -648.147930624629 -648.153342501647 -0.005411877018 -648.228878319815 -0.075535818168 -647.970076727942 0.258801591873 -648.268030596045 -0.297953868103 -648.291539870186 -0.023509274141 -648.291594599691 -0.000054729505 -648.291612141264 -0.000017541573 -648.291615656169 -0.000003514905 -648.291678870852 -0.000063214683 -648.291678934355 -0.000000063503 -648.291678866024 0.000000068331 -648.291678942021 -0.000000075997 -648.291678943660 -0.000000001638 -648.291678943680 -0.000000000020 -648.291678943685 -0.000000000006 -648.291678943681 0.000000000004 -648.291678944 17 6.458245318641e+02 -2.166237112004e+03 5.524327348625e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11808704. IVT= 47542 IEndB= 47542 NGot= 402653184 MDV= 391764147 LenX= 391764147 LenY= 391754490 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= 4656 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= 402652924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11793232. 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= 4656 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= 3.95D-15 1.96D-09 XBig12= 1.25D+02 5.60D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.95D-15 1.96D-09 XBig12= 1.06D+02 4.28D+00. 48 vectors produced by pass 2 Test12= 3.95D-15 1.96D-09 XBig12= 5.09D-01 1.19D-01. 48 vectors produced by pass 3 Test12= 3.95D-15 1.96D-09 XBig12= 3.64D-04 3.37D-03. 22 vectors produced by pass 4 Test12= 3.95D-15 1.96D-09 XBig12= 3.58D-08 3.72D-05. 4 vectors produced by pass 5 Test12= 3.95D-15 1.96D-09 XBig12= 1.29D-12 1.90D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 218 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.086 -6.324 63.850 0.009 0.002 49.144 166.489 -19.343 114.926 -0.058 0.018 77.576 (Enter /mnt/data/applications/G09/g09/l716.exe) PT219.300S 2017-07-25T01:33:22.000+02:00 -88.08133 -14.01693 -9.95634 -9.95284 -9.93918 -9.92868 -9.92444 -7.68200 -5.70566 -5.70099 -5.69028 -0.83954 -0.76196 -0.71953 -0.66222 -0.58558 -0.54266 -0.46981 -0.45492 -0.40726 -0.40074 -0.39158 -0.37995 -0.34927 -0.33305 -0.32600 -0.30231 -0.29139 -0.29084 -0.28043 -0.19290 -0.01894 -0.01199 -0.00422 0.01478 0.06946 0.07589 0.10641 0.12138 0.12930 0.14118 0.15105 0.15181 0.17328 0.18075 0.19736 0.20776 0.21737 0.23594 0.24776 0.26416 0.27421 0.27954 0.28704 0.31569 0.35210 0.35245 0.35432 0.40750 0.42007 0.43824 0.47745 0.48536 0.54459 0.60155 0.61230 0.62911 0.64205 0.72410 0.78188 0.82046 0.86972 0.88773 0.93764 0.97456 1.00568 1.02979 1.04166 1.04394 1.09429 1.10758 1.12679 1.20198 1.28983 1.38907 5.13882 5.13986 5.22813 7.36001 22.42209 22.52192 22.54995 22.60713 22.63366 31.47998 191.59546 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S N C C C C C H H H H H H H H H 0.171003 -0.015911 -0.331552 -0.660542 -0.411599 -0.839681 -0.148686 0.239145 0.239300 0.248663 0.248825 0.245775 0.245756 0.255778 0.255814 0.257911 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S N C C C C C 0.171003 -0.015911 0.146893 -0.163054 0.079933 -0.070178 -0.148686 0.00000 -1.50604406e+00 1.35693144e+00 1.53173934e-03 1.09085643e+02 -6.32440570e+00 6.38497929e+01 8.96210138e-03 1.67895959e-03 4.91436120e+01 -14.9146 -0.2977 -0.0036 -0.0030 0.0006 5.4284 32.6313 88.2697 88.3453 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 29.7668 88.2018 88.2964 97.1703 157.6475 169.9080 285.6106 308.4176 373.8555 530.6870 662.2503 705.4872 749.1709 831.8423 936.1442 964.3347 970.3448 1022.7555 1029.5364 1064.5014 1133.2568 1235.2893 1256.6739 1292.3114 1293.3389 1340.6274 1352.2090 1449.3128 1449.8431 1456.3305 1462.0591 1481.0264 2196.1424 2988.6670 2992.9589 3000.9856 3014.2797 3039.2261 3055.7915 3086.7012 3113.4287 3130.0192 3.4649 2.4161 4.9101 2.3678 1.0915 4.3340 6.5839 4.1774 3.6041 6.0390 6.8868 6.1469 1.1046 1.2842 4.2475 1.1791 1.4970 1.3578 3.4019 2.9515 1.1934 1.2123 1.2331 1.0708 1.3014 1.2422 1.2853 1.0536 1.0865 1.0763 1.0583 1.0880 12.4365 1.0586 1.0556 1.0296 1.0589 1.1009 1.1068 1.1067 1.1058 1.1023 0.0018 0.0111 0.0226 0.0132 0.0160 0.0737 0.3164 0.2341 0.2968 1.0021 1.7796 1.8025 0.3653 0.5236 2.1931 0.6461 0.8305 0.8368 2.1245 1.9705 0.9030 1.0900 1.1473 1.0537 1.2826 1.3154 1.3846 1.3040 1.3456 1.3450 1.3328 1.4060 35.3401 5.5710 5.5712 5.4632 5.6688 5.9914 6.0892 6.2124 6.3157 6.3628 0.3378 0.7235 1.8816 2.7723 0.3543 3.5640 3.3242 0.1666 0.5692 7.1377 1.2363 2.6215 9.7910 0.4048 0.9614 6.3055 8.7258 1.7825 0.4539 1.7421 0.3701 5.4697 0.3860 0.0118 20.5319 1.1079 1.6075 16.8931 5.3965 9.5585 9.6757 11.5104 13.0699 3.2190 32.3421 33.5521 21.5601 3.7756 3.8255 46.5827 22.3337 10.5414 16 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.10 0.00 0.00 -0.21 0.00 0.00 0.05 0.00 0.00 0.15 0.00 0.00 0.14 0.00 0.00 -0.31 0.00 0.00 -0.05 0.02 -0.10 -0.02 -0.02 0.10 -0.02 -0.03 0.05 0.19 0.03 -0.05 0.19 -0.05 0.14 0.25 0.05 -0.14 0.25 0.16 -0.12 -0.39 -0.16 0.12 -0.39 0.00 0.00 -0.39 0.02 0.00 0.08 -0.03 -0.04 0.05 0.00 0.03 -0.26 0.00 0.03 -0.13 0.01 0.02 0.09 -0.02 -0.04 0.01 -0.01 -0.01 0.06 -0.05 -0.19 -0.42 0.05 0.26 -0.42 -0.11 0.01 -0.14 0.10 0.05 -0.13 0.11 0.25 0.25 -0.07 -0.20 0.25 -0.11 -0.18 -0.09 0.04 0.11 -0.09 0.00 -0.07 0.19 -0.12 -0.02 0.03 0.17 0.28 0.01 0.00 -0.21 -0.08 0.02 -0.19 -0.05 -0.05 -0.14 0.03 0.09 0.24 0.00 0.04 0.05 0.02 0.00 -0.28 -0.13 0.04 -0.14 -0.13 0.03 -0.18 -0.05 0.09 -0.16 -0.05 -0.09 -0.07 0.08 -0.15 -0.21 0.08 0.19 0.19 -0.03 0.24 0.29 -0.03 -0.03 0.42 0.07 0.00 0.00 0.02 0.00 0.00 0.14 0.00 0.00 -0.15 0.00 0.00 0.21 0.00 0.00 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