Gaussian 09 GINC-KIMIK2035 CBGUSER 000131767 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.15269999999998 0 1 AuxInfo=1/0/N:7,5,11,9,10,8,6,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.3,8.1,9.2,10.1/rA:17SO1N2N1CC3CC3C3C3C2HHHHHH/rB:;;;;s2s5;s5;s3s6;s1s8;s1s3;s4s7;s5;s5;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29286.inp" -scrdir="/scratch/" chk=000131767.chk nprocshared=4 mem=7GB #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 000131767 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 1 1 2 3 3 4 5 5 5 5 6 7 7 7 8 9 10 9 10 6 8 10 11 6 7 12 13 8 11 14 15 9 16 17 1.7149 1.7161 1.2318 1.3623 1.3146 1.1604 1.5264 1.5281 1.0969 1.097 1.4744 1.4687 1.0964 1.0965 1.3583 1.081 1.0814 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 9 8 6 6 6 7 7 12 2 2 5 5 5 5 11 11 14 3 3 6 1 1 8 1 1 3 1 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 7 12 13 12 13 13 5 8 8 11 14 15 14 15 15 6 9 9 8 16 16 3 17 17 89.1894 107.4745 112.6763 108.0926 108.0727 109.9383 109.8356 108.096 120.245 120.7065 119.0485 111.0896 109.9418 109.9436 109.5501 109.503 106.712 118.8775 118.6362 122.4863 108.2577 121.505 130.2373 116.4423 121.4275 122.1302 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 A27 A28 4 4 11 11 7 7 17 17 -1 -2 180.0983 estimate D2E/DX2|estimate D2E/DX2 179.9964 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 10 10 9 9 10 10 8 8 7 7 12 12 13 13 6 6 6 12 12 12 13 13 13 2 2 5 5 3 3 6 6 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 10 10 8 8 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 16 3 17 6 9 1 17 2 8 2 8 2 8 11 14 15 11 14 15 11 14 15 3 9 3 9 1 16 1 16 -0.006 -179.9827 0.0053 179.9972 179.9231 -0.0024 -0.0027 -179.9946 1.0566 -178.8637 -120.6323 59.4474 122.6024 -57.3179 179.3988 -59.1713 58.0269 -59.9641 61.4658 178.6639 58.859 -179.7111 -62.5129 -179.8354 0.0872 0.0846 -179.9929 0.0062 179.9802 -179.9165 0.0575 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 86 102 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= 3111 LenP2D= 10866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.88D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00393 0.00416 0.00915 0.01105 0.01816 0.02110 0.02137 0.02298 0.02451 0.03840 0.04514 0.04926 0.05613 0.06007 0.07950 0.09030 0.09526 0.12853 0.15903 0.16043 0.16088 0.18475 0.20911 0.21947 0.23789 0.24798 0.25009 0.25175 0.28581 0.29705 0.30838 0.33073 0.34029 0.34040 0.34079 0.34085 0.35707 0.35907 0.36074 0.37253 0.48520 0.51946 0.59092 0.88147 1.23299 RFO step: Lambda=-2.96454498D-07. 1 2 0.00054073 0.00000042 0.00000107 0.00000102 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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 3.35869 3.47968 2.39083 2.66800 2.48261 2.25501 2.88422 2.92226 2.09135 2.09137 2.81598 2.78111 2.08897 2.08897 2.63204 2.05595 2.05865 1.51945 1.95322 1.94197 1.90050 1.90055 1.94425 1.94429 1.82826 2.13591 2.11173 2.03555 1.95512 1.91988 1.91990 1.90909 1.90902 1.84772 2.10762 2.00843 2.16714 1.94572 2.12328 2.21419 1.99796 2.08978 2.19545 3.13917 3.14211 0.00017 -3.14155 -0.00019 3.14158 -3.14155 -0.00002 0.00016 3.14156 0.00027 -3.14139 -2.14927 0.99226 2.14989 -0.99176 -3.14087 -1.01361 1.01515 -1.01658 1.11067 3.13943 1.01794 -3.13799 -1.10923 -3.14145 0.00021 0.00020 -3.14132 -0.00013 -3.14158 3.14140 -0.00005 -0.00017 -0.00006 -0.00012 -0.00011 -0.00005 0.00012 -0.00001 0.00001 -0.00004 -0.00006 -0.00003 0.00003 -0.00001 -0.00001 0.00005 0.00001 0.00001 0.00010 0.00007 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00003 0.00007 0.00001 -0.00008 -0.00008 0.00010 -0.00002 -0.00011 0.00011 0.00000 -0.00003 -0.00003 -0.00001 0.00000 0.00001 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 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00046 0.00012 -0.00007 -0.00006 -0.00002 -0.00003 0.00007 -0.00002 -0.00005 -0.00003 -0.00007 0.00006 -0.00001 -0.00001 0.00005 0.00004 -0.00001 0.00034 0.00017 -0.00010 -0.00001 -0.00003 -0.00004 -0.00004 0.00024 0.00000 0.00011 -0.00010 -0.00010 0.00002 0.00001 0.00002 0.00002 0.00003 -0.00004 0.00012 -0.00008 -0.00022 0.00018 0.00005 -0.00041 0.00016 0.00025 -0.00003 0.00008 0.00006 0.00001 -0.00006 -0.00002 -0.00001 0.00000 0.00005 0.00000 -0.00013 -0.00006 0.00000 0.00007 -0.00027 -0.00020 0.00002 -0.00001 0.00005 -0.00010 -0.00012 -0.00007 0.00016 0.00013 0.00019 0.00004 0.00002 -0.00004 -0.00005 -0.00005 0.00000 -0.00003 0.00001 -0.00034 -0.00046 -0.00012 -0.00037 0.00007 0.00011 0.00001 0.00009 -0.00011 -0.00016 0.00001 0.00006 -0.00003 -0.00002 0.00017 -0.00004 0.00002 0.00008 0.00006 -0.00004 -0.00007 -0.00007 0.00006 0.00006 0.00006 -0.00012 0.00010 0.00003 0.00003 -0.00019 -0.00014 0.00001 0.00011 0.00019 0.00034 -0.00010 -0.00024 -0.00001 0.00035 -0.00034 -0.00002 0.00046 -0.00044 -0.00035 -0.00225 -0.00060 -0.00020 0.00068 0.00006 0.00018 0.00007 -0.00056 0.00010 0.00044 -0.00080 0.00044 -0.00080 0.00045 -0.00079 -0.00002 -0.00012 -0.00008 -0.00010 -0.00020 -0.00016 0.00005 -0.00005 -0.00001 -0.00068 -0.00056 0.00054 0.00066 0.00045 0.00002 0.00035 -0.00009 -0.00079 -0.00034 -0.00019 -0.00043 0.00005 0.00007 0.00008 0.00006 -0.00016 -0.00019 -0.00006 0.00012 -0.00004 -0.00003 0.00022 0.00000 0.00001 0.00042 0.00023 -0.00014 -0.00008 -0.00010 0.00002 0.00002 0.00030 -0.00013 0.00020 -0.00007 -0.00006 -0.00017 -0.00013 0.00002 0.00013 0.00022 0.00030 0.00002 -0.00032 -0.00024 0.00053 -0.00029 -0.00043 0.00062 -0.00019 -0.00038 -0.00218 -0.00054 -0.00018 0.00062 0.00005 0.00016 0.00007 -0.00051 0.00010 0.00031 -0.00086 0.00044 -0.00073 0.00018 -0.00099 0.00000 -0.00013 -0.00003 -0.00019 -0.00032 -0.00022 0.00021 0.00008 0.00018 -0.00064 -0.00054 0.00051 0.00061 0.00041 0.00002 0.00031 -0.00007 3.35790 3.47934 2.39065 2.66757 2.48266 2.25508 2.88430 2.92232 2.09119 2.09118 2.81592 2.78124 2.08893 2.08894 2.63226 2.05595 2.05866 1.51987 1.95345 1.94183 1.90042 1.90045 1.94427 1.94431 1.82856 2.13578 2.11193 2.03547 1.95505 1.91972 1.91977 1.90911 1.90914 1.84795 2.10792 2.00845 2.16682 1.94548 2.12381 2.21389 1.99753 2.09041 2.19525 3.13879 3.13993 -0.00037 3.14145 0.00043 -3.14156 -3.14139 0.00005 -0.00035 -3.14153 0.00058 3.14094 -2.14883 0.99153 2.15007 -0.99275 -3.14087 -1.01374 1.01512 -1.01677 1.11035 3.13921 1.01815 -3.13791 -1.10905 3.14109 -0.00033 0.00071 -3.14071 0.00028 -3.14156 -3.14147 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000045 0.001765 0.000541 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.302460e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 3 4 5 5 5 5 6 7 7 7 8 9 10 9 10 6 8 10 11 6 7 12 13 8 11 14 15 9 16 17 1.7773 1.8414 1.2652 1.4118 1.3137 1.1933 1.5263 1.5464 1.1067 1.1067 1.4902 1.4717 1.1054 1.1054 1.3928 1.088 1.0894 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 8 6 6 6 7 7 12 2 2 5 5 5 5 11 11 14 3 3 6 1 1 8 1 1 3 1 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 7 12 13 12 13 13 5 8 8 11 14 15 14 15 15 6 9 9 8 16 16 3 17 17 87.0583 111.911 111.2668 108.8908 108.8936 111.3975 111.3999 104.7514 122.3786 120.993 116.6283 112.02 110.0012 110.0021 109.3827 109.3786 105.8668 120.7577 115.0746 124.1677 111.4815 121.6548 126.8637 114.4746 119.7356 125.7898 -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|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A27 4 11 7 17 -1 179.8611 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 10 10 9 9 10 10 8 8 7 7 12 12 13 13 6 6 6 12 12 12 13 13 13 2 2 5 5 3 3 6 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 9 9 10 10 8 8 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 8 16 3 17 6 9 1 17 2 8 2 8 2 8 11 14 15 11 14 15 11 14 15 3 9 3 9 1 16 1 0.0096 180.0022 -0.0109 -180.0007 -179.9977 -0.0012 0.009 -180.0019 0.0154 180.0117 -123.1441 56.8522 123.1799 -56.8239 -179.9584 -58.0758 58.1637 -58.2459 63.6367 179.8762 58.3239 -179.7935 -63.554 180.008 0.0119 0.0117 -179.9844 -0.0072 -179.9993 -180.0109 -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:7,5,11,9,10,8,6,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.3,8.1,9.2,10.1/rA:17SO1N2N1CC3CC3C3C3C2HHHHHH/rB:;;;;s2s5;s5;s3s6;s1s8;s1s3;s4s7;s5;s5;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.507670 0.000000 2.584997 3.563181 0.000000 8.467041 5.371240 6.060897 0.000000 5.046413 2.396101 2.876951 3.484850 0.000000 3.933492 1.231755 2.443333 4.929055 1.526429 0.000000 6.410608 2.757871 4.392097 2.629067 1.528143 2.542391 0.000000 2.499106 2.354944 1.362345 6.059001 2.586367 1.474385 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0.04271 -0.04433 -0.50455 -0.00381 -0.00309 0.23924 0.08906 -0.32536 -0.37168 0.45394 -0.03251 0.00326 0.64516 2.59885 -0.06558 0.87884 0.00021 -0.33748 -0.03608 1.93213 0.42902 0.70575 -0.05065 0.01560 -0.76585 -0.08569 0.00417 0.44027 0.00843 0.04001 -0.38305 -0.34310 -0.52923 -0.00059 -0.21965 0.05227 0.00665 0.94836 0.19028 -0.16993 -1.59121 -0.52179 -0.64896 -0.51982 1.23449 0.02476 0.21462 0.38668 -0.85937 -0.23964 -0.03546 0.35627 0.96541 0.66778 1.00557 0.20102 -2.39395 -2.93567 -0.99823 -1.07645 -0.15133 -1.45392 0.26714 0.22429 0.00005 0.06274 -0.37263 0.00592 -0.08753 0.02734 -0.01702 0.03359 0.03781 -0.00507 0.00387 -0.06993 0.02295 0.02243 0.00123 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 0.74105 1.22734 0.97750 1.00755 1.10283 0.80927 1.80127 1.79259 1.80387 0.20873 0.21061 0.20944 0.75699 0.63872 0.77662 0.47623 0.27324 0.78240 1.13248 0.85920 0.97380 0.85824 1.35141 1.08594 0.95369 0.43876 0.19914 0.34462 1.15979 0.83022 0.89606 0.74000 1.05458 1.02080 0.85688 0.04372 0.09436 0.26725 1.16036 0.82967 0.94765 0.72753 0.98690 0.92745 0.83024 0.17614 0.19458 0.21362 1.17421 0.81414 0.72901 0.63597 0.84143 0.91380 0.94638 0.05640 0.11424 0.25422 1.17459 0.81373 0.79546 0.33465 0.93837 0.87454 0.66994 0.06302 0.01912 0.15157 1.17418 0.81424 0.72702 0.63509 0.84037 0.90211 0.97132 0.05140 0.09962 0.21765 1.17429 0.81388 0.77143 0.31331 0.93694 0.86234 0.84209 -0.07390 -0.07336 0.23657 1.17430 0.81402 0.75579 0.69250 0.86376 0.98302 0.81465 0.05774 0.23087 0.26418 1.17436 0.81404 0.78224 0.59444 0.86354 0.96093 0.81475 0.09450 0.19989 0.25702 1.17462 0.81371 0.78244 0.32531 0.89448 0.85162 0.78628 0.15748 0.17535 0.21138 0.50824 0.22625 0.50825 0.22594 0.50620 0.22412 0.50614 0.22495 0.50139 0.17775 0.51038 0.19851 -5.9659 0.4656 -0.0065 5.9840 -81.8554 -74.2665 -69.1197 10.4348 -0.0976 0.0099 -6.7749 0.8140 5.9609 10.4348 -0.0976 0.0099 -81.2889 -7.9863 -0.2988 -2.2760 40.3032 -0.2650 33.0467 3.0243 -0.0101 0.0316 -3900.1823 -478.7060 -84.3730 226.7039 -0.5157 8.0513 -0.1057 1.1506 0.0245 -598.7664 -566.1754 -93.2217 0.4716 0.0503 -5.5803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.15269999999998 AuxInfo=1/0/N:7,5,11,9,10,8,6,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.3,8.1,9.2,10.1/rA:17SO1N2N1CC3CC3C3C3C2HHHHHH/rB:;;;;s2s5;s5;s3s6;s1s8;s1s3;s4s7;s5;s5;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.668965 0.000000 2.668509 3.671571 0.000000 8.629559 5.444541 6.136920 0.000000 5.149929 2.449137 2.900195 3.546200 0.000000 4.078174 1.265175 2.523039 4.975090 1.526261 0.000000 6.537701 2.789667 4.435888 2.664999 1.546394 2.536325 0.000000 2.629058 2.400592 1.411843 6.102836 2.566862 1.490154 3.909068 0.000000 1.777342 2.924652 2.366427 7.428126 3.882633 2.547896 5.083554 1.392815 0.000000 1.841367 4.659672 1.313740 7.418836 4.209208 3.653040 5.737789 2.259094 2.492723 0.000000 7.649919 4.254339 5.278755 1.193299 2.502757 3.846742 1.471702 5.065820 6.347845 6.587542 0.000000 5.186951 3.166337 2.788592 3.629348 1.106693 2.155920 2.205640 2.803666 4.138391 4.050143 2.775459 0.000000 5.186903 3.166562 2.788080 3.630449 1.106704 2.155964 2.205679 2.803508 4.138416 4.049727 2.776088 1.753078 0.000000 6.760690 2.709739 4.876178 3.206542 2.186940 2.771354 1.105435 4.183027 5.217821 6.134434 2.113701 2.571176 3.114872 0.000000 6.761181 2.711156 4.876035 3.206765 2.186953 2.772063 1.105436 4.183433 5.218560 6.134359 2.113650 3.114852 2.570694 1.764132 0.000000 2.524321 2.794440 3.407203 7.878420 4.398454 2.905100 5.359831 2.223000 1.087962 3.567226 6.737268 4.778390 4.778576 5.355577 5.356675 0.000000 2.562678 5.702584 2.141640 7.929791 4.977700 4.633882 6.524049 3.309154 3.556667 1.089390 7.214347 4.693808 4.693306 6.976620 6.976336 4.614957 0.000000 2.8662842 0.3920340 0.3463386 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= 126 126 126 126 126 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 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= 3094 LenP2D= 10776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.98D-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= 124 124 124 124 124 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -852.164048901793 -851.660719773272 0.503329128522 -852.052019743520 -0.391299970249 -852.311906359735 -0.259886616214 -852.373864125654 -0.061957765920 -852.404169146691 -0.030305021036 -852.408782596056 -0.004613449365 -852.409309693837 -0.000527097781 -852.409415302025 -0.000105608188 -852.409422859375 -0.000007557350 -852.409423972119 -0.000001112744 -852.409434968915 -0.000010996795 -852.409435020870 -0.000000051955 -852.409434990410 0.000000030459 -852.409435092640 -0.000000102230 -852.409435098963 -0.000000006323 -852.409435099279 -0.000000000316 -852.409435099313 -0.000000000034 -852.409435099317 -0.000000000005 -852.409435099 19 8.501510448561e+02 -3.226653664104e+03 9.133654674960e+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. -2.34716277e+00 1.83164460e-01 -2.56088691e-03 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 -0.059805154 0.011783266 0.000431985 0.004048437 0.050331684 0.000267462 -0.000985423 -0.021034016 -0.000115503 0.057466825 -0.045557655 0.000119472 -0.008200456 -0.003111639 0.000554886 0.010991287 -0.026888412 -0.000212293 0.003153111 0.000581410 -0.000127980 0.051793486 0.020130568 -0.000306938 -0.009646002 0.026475105 0.000147317 0.007441940 -0.049647426 -0.000235953 -0.054673717 0.045219247 -0.000187160 -0.001521939 -0.007615553 -0.001683417 -0.001619706 -0.007702173 0.001208867 0.001269074 0.004290394 -0.003613649 0.001094834 0.004165693 0.003754384 0.003651082 0.003208589 -0.000013101 -0.004457679 -0.004629080 0.000011621 0.059805154 0.022012298 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -852.426616212312 -852.426899584858 -0.000283372547 -852.426897224367 0.000002360492 -852.426903176792 -0.000005952425 -852.426904974144 -0.000001797353 -852.426987787914 -0.000082813770 -852.426987866118 -0.000000078204 -852.426987753856 0.000000112262 -852.426987904894 -0.000000151038 -852.426987906443 -0.000000001549 -852.426987906813 -0.000000000370 -852.426987906847 -0.000000000034 -852.426987906859 -0.000000000011 -852.426987906853 0.000000000005 -852.426987907 14 8.492250816741e+02 -3.199514947585e+03 9.004076353463e+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. (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 -88.162640 -18.779883 -14.049087 -14.013628 -10.018392 -9.995370 -9.977631 -9.975452 -9.950432 -9.949844 -9.933890 -7.763881 -5.785116 -5.780782 -5.776492 -0.976312 -0.927876 -0.836824 -0.773777 -0.751699 -0.725035 -0.652270 -0.578031 -0.574597 -0.507951 -0.485505 -0.458969 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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 0.74110 1.22727 0.97857 1.00722 1.10293 0.84454 1.79866 1.79138 1.80441 0.20974 0.21120 0.20985 0.71520 0.61704 0.77534 0.50009 0.33946 0.81793 1.13255 0.85914 0.97714 0.87262 1.34528 1.06014 0.95654 0.44642 0.21179 0.35258 1.15980 0.83028 0.89233 0.74781 1.05514 1.00565 0.85454 0.05257 0.11632 0.27959 1.16044 0.82963 0.95313 0.75045 0.97053 0.91339 0.82540 0.18544 0.20451 0.22595 1.17424 0.81416 0.72738 0.65277 0.83652 0.90743 0.94234 0.05750 0.11303 0.25362 1.17464 0.81379 0.79311 0.35069 0.92621 0.86620 0.66550 0.05939 0.01587 0.16546 1.17421 0.81426 0.72586 0.64603 0.83453 0.89756 0.96702 0.05304 0.10022 0.21283 1.17440 0.81396 0.76837 0.35870 0.92189 0.82783 0.83624 -0.10641 -0.07420 0.23900 1.17443 0.81403 0.75444 0.72089 0.84661 0.96786 0.77887 0.06031 0.24124 0.26697 1.17455 0.81405 0.78033 0.61955 0.83451 0.92802 0.79149 0.08144 0.19274 0.25657 1.17467 0.81375 0.78644 0.34008 0.88449 0.84029 0.77409 0.15116 0.17409 0.21823 0.50323 0.22609 0.50323 0.22609 0.50201 0.22806 0.50202 0.22812 0.49978 0.19063 0.50485 0.21550 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 0.308080 -0.214201 0.005953 -0.018857 -0.478991 0.169154 -0.425565 0.240222 -0.625650 -0.473246 -0.157274 0.270674 0.270680 0.269935 0.269856 0.309584 0.279646 0.00000 -2.26225475e+00 5.37050578e-02 2.22013835e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7501 0.1365 0.0056 5.7517 -83.4069 -73.9012 -70.0143 11.1710 0.0949 -0.0310 -7.6328 1.8729 5.7598 11.1710 0.0949 -0.0310 -78.9622 -12.8708 0.4101 -4.2174 38.1583 0.5034 34.8256 2.6612 0.0425 -0.2673 -4045.1986 -502.8046 -86.1915 240.8012 2.8824 12.9659 -1.2036 0.5010 -1.1975 -614.6317 -590.9368 -98.0204 -0.4133 0.4156 -6.2500 0 -852.4269879 4.087E-9 8.411E-5 -5.6747775,1.3924731,4.2823045,8.3053281,0.0705724,-0.0230148 C01 [X(C7H6N2O1S1)] -2.2622547 0.0537051 0.0022201 @ 0.000288145 0.000050026 0.000014211 0.000017990 -0.000119191 -0.000001572 -0.000098102 0.000165319 0.000011002 0.000087566 -0.000083795 0.000014716 -0.000009452 -0.000073981 0.000008417 -0.000062934 0.000162543 0.000004178 0.000013278 0.000056228 0.000020481 0.000107716 -0.000237531 0.000000797 -0.000258078 0.000025012 -0.000011651 -0.000090671 -0.000040424 -0.000017705 -0.000055970 0.000071770 -0.000032505 -0.000004924 0.000037417 0.000027296 -0.000001238 0.000044316 -0.000036335 -0.000017631 -0.000022583 -0.000006964 -0.000021593 -0.000015252 0.000005246 0.000057491 0.000012407 -0.000000646 0.000048407 -0.000032281 0.000001034 160.15269999999998 AuxInfo=1/0/N:7,5,11,9,10,8,6,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.3,8.1,9.2,10.1/rA:17SO1N2N1CC3CC3C3C3C2HHHHHH/rB:;;;;s2s5;s5;s3s6;s1s8;s1s3;s4s7;s5;s5;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000131767 EM64L-G09RevD.01 16-Jul-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:7,5,11,9,10,8,6,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.3,8.1,9.2,10.1/rA:17SO1N2N1CC3CC3C3C3C2HHHHHH/rB:;;;;s2s5;s5;s3s6;s1s8;s1s3;s4s7;s5;s5;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3665.inp" -scrdir="/scratch/" chk=000131767-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 000131767 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| 0.000284 0.000082 0.002896 0.000997 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.030966e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 597.4551879773 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:7,5,11,9,10,8,6,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.3,8.1,9.2,10.1/rA:17SO1N2N1CC3CC3C3C3C2HHHHHH/rB:;;;;s2s5;s5;s3s6;s1s8;s1s3;s4s7;s5;s5;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.668966 0.000000 2.668510 3.671572 0.000000 8.629559 5.444541 6.136920 0.000000 5.149930 2.449138 2.900196 3.546199 0.000000 4.078174 1.265175 2.523039 4.975090 1.526262 0.000000 6.537702 2.789668 4.435888 2.664999 1.546393 2.536326 0.000000 2.629058 2.400592 1.411844 6.102837 2.566862 1.490154 3.909069 0.000000 1.777342 2.924652 2.366427 7.428126 3.882634 2.547897 5.083555 1.392815 0.000000 1.841367 4.659673 1.313740 7.418836 4.209209 3.653040 5.737790 2.259094 2.492722 0.000000 7.649919 4.254339 5.278754 1.193299 2.502757 3.846742 1.471701 5.065820 6.347845 6.587542 0.000000 5.186951 3.166337 2.788592 3.629347 1.106692 2.155919 2.205640 2.803666 4.138391 4.050143 2.775460 0.000000 5.186904 3.166563 2.788080 3.630449 1.106704 2.155964 2.205679 2.803509 4.138417 4.049727 2.776088 1.753078 0.000000 6.760690 2.709739 4.876179 3.206542 2.186940 2.771355 1.105434 4.183028 5.217822 6.134435 2.113700 2.571176 3.114872 0.000000 6.761182 2.711156 4.876035 3.206765 2.186953 2.772063 1.105436 4.183433 5.218560 6.134359 2.113650 3.114852 2.570694 1.764132 0.000000 2.524322 2.794440 3.407204 7.878420 4.398454 2.905100 5.359831 2.222999 1.087963 3.567226 6.737268 4.778390 4.778576 5.355577 5.356675 0.000000 2.562678 5.702585 2.141640 7.929791 4.977701 4.633882 6.524050 3.309155 3.556666 1.089390 7.214347 4.693808 4.693306 6.976620 6.976336 4.614958 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:7,5,11,9,10,8,6,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.3,8.1,9.2,10.1/rA:17SO1N2N1CC3CC3C3C3C2HHHHHH/rB:;;;;s2s5;s5;s3s6;s1s8;s1s3;s4s7;s5;s5;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;; 2.8662835 0.3920339 0.3463385 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= 3094 LenP2D= 10776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.98D-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= 124 124 124 124 124 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -852.192638757677 -851.474836136508 0.717802621169 -852.001739913364 -0.526903776856 -852.355089764797 -0.353349851433 -852.379969124689 -0.024879359892 -852.420924940629 -0.040955815940 -852.425908019018 -0.004983078389 -852.426687362918 -0.000779343900 -852.426904746087 -0.000217383168 -852.426921243497 -0.000016497410 -852.426922059822 -0.000000816325 -852.426987780894 -0.000065721072 -852.426987498908 0.000000281986 -852.426987865905 -0.000000366997 -852.426987948486 -0.000000082582 -852.426987957747 -0.000000009261 -852.426987959490 -0.000000001743 -852.426987959539 -0.000000000050 -852.426987959573 -0.000000000033 -852.426987959567 0.000000000005 -852.426987960 20 8.492250637696e+02 -3.199514784669e+03 9.004075449622e+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= 3.02D+02 1.05D+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= 2.10D+02 3.65D+00. 51 vectors produced by pass 2 Test12= 6.93D-15 1.85D-09 XBig12= 5.49D-01 1.39D-01. 51 vectors produced by pass 3 Test12= 6.93D-15 1.85D-09 XBig12= 1.21D-03 8.20D-03. 42 vectors produced by pass 4 Test12= 6.93D-15 1.85D-09 XBig12= 5.08D-07 9.73D-05. 14 vectors produced by pass 5 Test12= 6.93D-15 1.85D-09 XBig12= 5.05D-11 1.20D-06. 2 vectors produced by pass 6 Test12= 6.93D-15 1.85D-09 XBig12= 3.72D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 262 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.542 -2.987 103.081 0.000 -0.003 49.435 281.734 -18.576 235.115 0.002 -0.007 76.717 (Enter /mnt/data/applications/G09/g09/l716.exe) PT452.800S 2017-07-16T02:36:28.000+02:00 -88.16264 -18.77988 -14.04909 -14.01363 -10.01839 -9.99537 -9.97763 -9.97545 -9.95043 -9.94984 -9.93389 -7.76388 -5.78512 -5.78078 -5.77649 -0.97631 -0.92788 -0.83682 -0.77378 -0.75170 -0.72503 -0.65227 -0.57803 -0.57460 -0.50795 -0.48550 -0.45897 -0.45145 -0.42268 -0.40846 -0.40464 -0.39897 -0.37145 -0.36676 -0.36248 -0.33291 -0.30032 -0.29379 -0.29218 -0.28788 -0.26554 -0.25987 -0.23020 -0.12169 -0.08758 -0.04276 -0.01217 -0.00971 0.01363 0.01650 0.06271 0.09384 0.10267 0.10842 0.12758 0.14180 0.15520 0.16550 0.17594 0.19590 0.21951 0.22038 0.22766 0.24119 0.25100 0.27043 0.27126 0.27211 0.28459 0.29505 0.30591 0.30718 0.33375 0.35548 0.37349 0.37369 0.39649 0.40903 0.41172 0.42476 0.44811 0.45843 0.47000 0.49658 0.51350 0.52963 0.54684 0.58531 0.59128 0.59876 0.61832 0.62480 0.65850 0.70477 0.73052 0.73625 0.77030 0.79398 0.81651 0.84096 0.88589 0.88706 0.92407 0.96775 0.99004 1.04528 1.05642 1.11896 1.13729 1.20625 1.24131 1.29951 1.38297 1.41884 1.63334 5.04005 5.06780 5.15093 7.31424 22.31045 22.42978 22.47508 22.53746 22.60695 22.64050 22.65064 31.47914 31.48495 41.51402 191.55659 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 0.308087 -0.214211 0.005961 -0.018851 -0.478980 0.169181 -0.425552 0.240200 -0.625666 -0.473247 -0.157284 0.270667 0.270673 0.269931 0.269852 0.309599 0.279641 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 0.308087 -0.214211 0.005961 -0.018851 0.062359 0.169181 0.114231 0.240200 -0.316067 -0.193606 -0.157284 0.00000 -2.26040498e+00 1.06273767e-01 8.37950425e-04 1.50541537e+02 -2.98654588e+00 1.03081125e+02 4.16242146e-04 -2.96875749e-03 4.94350231e+01 -4.8311 -4.4030 -0.0029 -0.0021 -0.0008 7.4008 38.5759 55.1321 74.1140 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 38.4645 55.1203 74.1140 90.7646 171.6813 179.0088 249.5514 300.8493 365.6299 447.2245 459.0362 532.3299 535.6913 562.0759 668.5710 668.8922 756.6093 760.2474 773.3435 825.0625 840.0508 871.3514 943.5681 1006.0115 1006.5760 1066.8855 1149.7647 1153.1792 1208.8954 1265.5613 1267.0356 1296.9233 1352.4558 1425.0557 1442.9924 1448.2399 1478.2182 1596.9491 2201.5253 3003.1372 3015.2067 3047.5751 3073.0553 3229.1324 3249.6303 6.2541 2.8804 10.1183 3.1625 6.0426 7.1848 7.6740 9.0318 3.6162 3.8298 9.2202 2.9329 6.4585 10.1803 9.4226 3.4274 6.6638 1.2378 1.5373 4.6641 1.3579 6.4911 4.5937 2.5813 2.1937 2.6006 1.5472 1.1659 1.4411 1.0987 1.6123 2.9494 1.8618 1.0999 1.1861 5.3059 7.7381 9.0811 12.4277 1.0623 1.0592 1.0982 1.1004 1.0969 1.0963 0.0055 0.0052 0.0327 0.0154 0.1049 0.1356 0.2816 0.4816 0.2848 0.4513 1.1447 0.4897 1.0920 1.8950 2.4815 0.9035 2.2476 0.4215 0.5417 1.8707 0.5646 2.9037 2.4097 1.5392 1.3095 1.7440 1.2051 0.9135 1.2409 1.0368 1.5250 2.9229 2.0065 1.3160 1.4552 6.5568 9.9624 13.6449 35.4885 5.6449 5.6735 6.0096 6.1228 6.7388 6.8207 2.2440 5.2872 1.6732 9.4754 0.5742 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