Gaussian 09 GINC-KIMIK2131 CBGUSER 000067500 EM64L-G09RevD.01 1-Jun-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 130.14659999999998 0 1 AuxInfo=1/0/N:6,5,9,8,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2/rA:14SN2C3C3C3C3C3C3C3HHHHH/rB:;;s1s3;s3;s4;s2s3;s1s5;s2s6;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13610.inp" -scrdir="/scratch/" chk=000067500.chk nprocshared=8 mem=31GB #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 000067500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 14 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 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 0 2 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 3 4 5 5 6 6 7 8 9 4 8 7 9 4 5 7 6 8 10 9 11 12 13 14 1.7236 1.7046 1.3518 1.3473 1.3977 1.435 1.4039 1.4 1.3747 1.083 1.3838 1.0835 1.0842 1.0809 1.0857 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 4 7 4 4 5 1 1 3 3 3 8 4 4 9 2 2 3 1 1 5 2 2 6 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 8 9 5 7 7 3 6 6 8 10 10 9 11 11 3 12 12 5 13 13 6 14 14 92.4673 118.6454 111.1933 118.126 130.6807 111.4132 127.297 121.2898 112.9135 124.2242 122.8623 115.7482 122.386 121.8658 121.3188 116.0129 122.6683 112.0127 120.4865 127.5008 124.8718 114.8787 120.2496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 8 8 4 4 9 9 7 7 5 5 7 7 4 4 7 7 4 4 5 5 1 1 3 3 3 3 10 10 4 4 11 11 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 4 4 8 8 7 7 9 9 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 3 6 5 13 3 12 6 14 1 6 1 6 8 10 8 10 2 12 2 12 9 11 9 11 1 13 1 13 2 14 2 14 0.0034 -179.9863 0.0075 -179.9982 0.0097 -179.9903 -0.0106 179.9993 -0.0128 179.9776 180.0 -0.0096 0.0188 -179.9971 -179.9962 -0.012 0.0 180.0 -179.9842 0.0158 179.9977 -0.0114 0.0089 179.9998 -0.0163 179.9899 179.9993 0.0055 0.0013 179.9909 -179.9896 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 80 100 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 14 14 14 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= 2346 NPrTT= 11831 LenC2= 2265 LenP2D= 8320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.12D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01793 0.01848 0.01963 0.02015 0.02068 0.02127 0.02171 0.02190 0.02227 0.02321 0.02337 0.11648 0.16000 0.16000 0.16025 0.16096 0.21678 0.22571 0.23463 0.24297 0.24646 0.25887 0.32916 0.35377 0.35497 0.35575 0.35659 0.35984 0.39722 0.41680 0.42863 0.45873 0.47525 0.49626 0.53895 0.54778 RFO step: Lambda=-4.51046801D-06. 1 2 3 0.00084832 0.00000134 0.00000000 0.00000121 0.00000010 0.00000010 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 3.42192 3.42202 2.56577 2.59935 2.70921 2.74301 2.69021 2.66181 2.60172 2.06472 2.66931 2.06702 2.07299 2.05804 2.06972 1.56240 2.05669 1.96866 2.04732 2.26721 1.94047 2.23841 2.10430 1.97582 2.15591 2.15145 2.04149 2.13848 2.10322 2.14910 2.03101 2.10307 1.97743 2.06470 2.24105 2.16747 2.01749 2.09823 0.00002 3.14156 0.00001 3.14158 0.00000 -3.14157 0.00000 -3.14156 -0.00003 -3.14158 3.14157 0.00003 0.00004 -3.14157 -3.14157 0.00001 -0.00001 3.14156 -3.14159 -0.00002 -3.14156 0.00002 -0.00003 3.14156 -0.00003 3.14158 3.14158 0.00000 0.00001 3.14157 -3.14157 -0.00001 -0.00035 0.00023 0.00005 -0.00065 -0.00086 0.00013 -0.00005 0.00006 -0.00014 -0.00005 -0.00007 -0.00015 -0.00019 -0.00006 -0.00003 0.00018 0.00008 0.00014 0.00006 -0.00020 0.00000 -0.00014 0.00014 0.00012 -0.00012 0.00000 -0.00017 0.00011 0.00006 -0.00016 -0.00008 0.00025 -0.00044 -0.00020 0.00064 0.00004 -0.00010 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00132 0.00180 0.00000 0.00006 -0.00039 -0.00038 -0.00027 -0.00039 -0.00053 0.00005 -0.00014 -0.00010 0.00000 -0.00012 -0.00012 -0.00056 -0.00004 0.00032 0.00007 -0.00039 0.00001 -0.00019 0.00018 0.00034 -0.00042 0.00009 -0.00010 0.00039 -0.00029 -0.00011 0.00029 -0.00018 -0.00010 -0.00115 0.00126 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00152 0.00033 0.00014 -0.00118 -0.00177 0.00060 0.00012 0.00040 0.00009 -0.00015 0.00007 -0.00034 -0.00053 -0.00007 0.00003 0.00113 0.00040 0.00028 0.00024 -0.00052 -0.00026 -0.00027 0.00054 0.00054 -0.00058 0.00004 -0.00073 0.00037 0.00036 -0.00065 -0.00085 0.00150 -0.00169 -0.00140 0.00309 0.00021 -0.00061 0.00040 -0.00003 0.00003 -0.00002 0.00001 0.00000 -0.00005 0.00001 -0.00005 0.00007 0.00001 0.00003 -0.00003 -0.00009 -0.00004 -0.00004 0.00000 0.00001 0.00006 -0.00003 0.00001 -0.00004 -0.00001 0.00003 0.00006 0.00006 0.00003 0.00002 -0.00001 -0.00003 0.00004 -0.00005 0.00002 -0.00020 0.00213 0.00014 -0.00112 -0.00217 0.00022 -0.00015 0.00001 -0.00045 -0.00010 -0.00008 -0.00044 -0.00053 -0.00019 -0.00009 0.00057 0.00035 0.00060 0.00031 -0.00091 -0.00025 -0.00046 0.00071 0.00087 -0.00100 0.00013 -0.00082 0.00075 0.00007 -0.00076 -0.00056 0.00132 -0.00179 -0.00256 0.00434 0.00021 -0.00059 0.00038 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00004 0.00001 -0.00005 0.00006 0.00001 0.00003 -0.00003 -0.00007 -0.00004 -0.00003 0.00000 0.00001 0.00005 -0.00003 0.00001 -0.00003 -0.00001 0.00003 0.00005 0.00005 0.00003 0.00001 -0.00001 -0.00003 0.00003 -0.00004 0.00001 3.42171 3.42416 2.56591 2.59824 2.70704 2.74323 2.69006 2.66182 2.60127 2.06462 2.66924 2.06658 2.07246 2.05785 2.06963 1.56297 2.05704 1.96926 2.04763 2.26630 1.94022 2.23795 2.10502 1.97669 2.15491 2.15158 2.04067 2.13923 2.10328 2.14834 2.03045 2.10439 1.97564 2.06214 2.24540 2.16767 2.01690 2.09861 -0.00001 3.14159 -0.00001 3.14159 0.00000 3.14158 0.00001 3.14158 0.00003 -3.14157 -3.14159 0.00000 -0.00003 3.14158 3.14158 0.00001 -0.00001 -3.14158 3.14156 -0.00001 -3.14159 0.00001 0.00001 -3.14158 0.00003 -3.14157 -3.14159 -0.00001 -0.00001 -3.14158 3.14157 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000861 0.000186 0.003656 0.000848 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.576041e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 3 3 4 5 5 6 6 7 8 9 4 8 7 9 4 5 7 6 8 10 9 11 12 13 14 1.8108 1.8109 1.3577 1.3755 1.4337 1.4515 1.4236 1.4086 1.3768 1.0926 1.4125 1.0938 1.097 1.0891 1.0952 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = -0.0009|-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 = -0.0002|-DE/DX = -0.0001|-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 4 7 4 4 5 1 1 3 3 3 8 4 4 9 2 2 3 1 1 5 2 2 6 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 8 9 5 7 7 3 6 6 8 10 10 9 11 11 3 12 12 5 13 13 6 14 14 89.5189 117.8397 112.7957 117.3027 129.9016 111.181 128.2513 120.5677 113.206 123.5248 123.2692 116.9687 122.5259 120.5054 123.1344 116.3685 120.4972 113.2985 118.2987 128.4029 124.1868 115.5936 120.2196 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 8 8 4 4 9 9 7 7 5 5 7 7 4 4 7 7 4 4 5 5 1 1 3 3 3 3 10 10 4 4 11 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 4 4 8 8 7 7 9 9 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 3 6 5 13 3 12 6 14 1 6 1 6 8 10 8 10 2 12 2 12 9 11 9 11 1 13 1 13 2 14 2 0.001 179.9979 0.0003 179.9995 0.0001 180.0013 -0.0001 180.0018 -0.002 -179.9992 -180.0013 0.0015 0.0023 180.0015 180.0015 0.0007 -0.0008 -180.002 180.0 -0.0012 -179.9981 0.0012 -0.0015 -180.0022 -0.0015 -180.0006 -180.0007 0.0002 0.0008 -180.0012 180.0014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.14659999999998 AuxInfo=1/0/N:6,5,9,8,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2/rA:14SN2C3C3C3C3C3C3C3HHHHH/rB:;;s1s3;s3;s4;s2s3;s1s5;s2s6;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 4.479029 0.000000 2.585272 2.402388 0.000000 1.723644 2.766587 1.397703 0.000000 2.559703 3.779600 1.435019 2.337318 0.000000 2.802717 2.421084 2.438447 1.399970 3.662137 0.000000 3.912949 1.351843 1.403912 2.403040 2.580060 2.786935 0.000000 1.704614 4.717831 2.342040 2.475808 1.374687 3.864153 3.709226 0.000000 4.015808 1.347261 2.727509 2.357497 4.150923 1.383751 2.321378 4.739046 0.000000 3.600933 4.293389 2.231653 3.366521 1.082980 4.626038 2.964087 2.162932 4.919089 0.000000 3.058977 3.396238 3.431248 2.181507 4.518650 1.083542 3.870023 4.454166 2.161468 5.541061 0.000000 4.773597 2.070916 2.188559 3.408047 2.929825 3.869558 1.084236 4.240705 3.281528 2.911041 4.951950 0.000000 2.437974 5.779535 3.386011 3.529469 2.206212 4.899918 4.715142 1.080930 5.817397 2.620894 5.406576 5.135501 0.000000 4.934026 2.055417 3.811881 3.358722 5.236657 2.146471 3.275301 5.791338 1.085747 5.991311 2.502814 4.122933 6.864857 0.000000 3.2799137 1.3149369 0.9386332 -9.93400 -9.92874 -9.92429 -9.92133 -7.73411 -5.75582 -5.75025 -5.74523 -0.88274 -0.84336 -0.73079 -0.71617 -0.67204 -0.59488 -0.55556 -0.53874 -0.48172 -0.44756 -0.43082 -0.41028 -0.39835 -0.39099 -0.36379 -0.33638 -0.33262 -0.32035 -0.27583 -0.24706 -0.21251 -0.20180 -0.07162 -0.05473 -0.00524 0.00868 0.06527 0.09570 0.10894 0.11879 0.13129 0.14462 0.15644 0.17758 0.19083 0.20840 0.24574 0.25166 0.26411 0.28097 0.28743 0.28956 0.31351 0.33085 0.34496 0.34516 0.36121 0.37150 0.38519 0.39398 0.39930 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-0.02281 0.05027 -0.00890 -0.00006 -0.11936 0.09766 -0.00011 -0.04266 0.00002 0.00000 0.00008 0.16015 -0.00003 -0.00004 0.00000 0.04101 0.15614 -0.00011 -0.26361 0.20616 0.50736 -0.66898 -0.10542 0.47505 -0.51877 0.92844 0.24777 0.00008 -1.16100 -0.09906 -0.00059 0.28786 0.00012 1.40428 1.41905 -0.04147 -0.27185 0.56119 0.00233 0.91510 1.08088 -0.00061 0.55117 0.74208 -0.78370 -0.00090 0.75545 -1.99745 1.15639 -0.00095 2.27181 -1.05340 0.00039 -0.73272 0.01647 1.70839 -0.10092 -0.32151 -1.41838 -0.32203 0.06474 0.04169 -0.24240 1.05085 -0.27212 -0.39605 2.31176 -2.46810 -1.35068 2.08795 -0.17894 -2.43815 -0.00009 -0.06933 -0.06938 -0.26344 -0.09627 0.02199 -0.11193 -0.02250 0.04303 -0.02084 0.05871 -0.13560 -0.05495 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 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 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 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 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 0.74101 1.22740 0.97700 1.00737 1.09244 0.81115 1.79235 1.79968 1.80687 0.21096 0.20942 0.20905 0.63363 0.73266 0.81484 0.28130 0.46739 0.82767 1.15973 0.83038 0.89083 0.71823 1.12429 0.99111 0.82259 0.19780 -0.02557 0.28766 1.17428 0.81389 0.75931 0.35806 0.93740 0.90943 0.80615 -0.10209 -0.31311 0.20850 1.17427 0.81385 0.74930 0.63226 0.89852 0.93690 0.82284 -0.03187 0.00251 0.28177 1.17433 0.81410 0.75196 0.48679 0.89387 0.94610 0.79758 0.02043 0.15961 0.23117 1.17431 0.81407 0.75294 0.49970 0.91349 0.95672 0.77762 -0.09282 0.18674 0.22046 1.17437 0.81408 0.76383 0.51749 0.88349 0.96336 0.75643 0.17738 0.20383 0.21568 1.17432 0.81416 0.76285 0.61317 0.97760 0.85619 0.82198 0.19660 0.02899 0.29929 1.17436 0.81419 0.76821 0.46801 0.96613 0.88031 0.76847 0.17284 0.10829 0.22340 0.51477 0.22275 0.51651 0.22966 0.52075 0.21457 0.50961 0.21000 0.52068 0.23080 2.5004 0.5331 -0.0002 2.5566 -58.8815 -53.1110 -62.4910 -6.7910 0.0003 0.0003 -0.7203 5.0501 -4.3298 -6.7910 0.0003 0.0003 0.1902 -31.7545 -0.0029 -15.9968 1.9159 -0.0028 -15.0919 -8.7943 -0.0024 0.0004 -1009.1206 -444.8275 -70.8044 -97.8141 0.0029 -58.8544 -0.0011 -0.0018 -0.0025 -262.4352 -206.2033 -102.6881 0.0015 -0.0029 -10.6596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.14659999999998 AuxInfo=1/0/N:6,5,9,8,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2/rA:14SN2C3C3C3C3C3C3C3HHHHH/rB:;;s1s3;s3;s4;s2s3;s1s5;s2s6;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 4.624164 0.000000 2.685206 2.446047 0.000000 1.810799 2.826670 1.433650 0.000000 2.673363 3.828233 1.451538 2.403095 0.000000 2.901950 2.463900 2.468475 1.408568 3.723507 0.000000 4.029340 1.357747 1.423596 2.440144 2.604739 2.803465 0.000000 1.810857 4.789412 2.361648 2.550123 1.376771 3.952841 3.742962 0.000000 4.151869 1.375517 2.778362 2.404989 4.222236 1.412541 2.340911 4.837216 0.000000 3.726711 4.316515 2.247794 3.434899 1.092602 4.681830 2.973705 2.177079 4.973860 0.000000 3.157584 3.440755 3.475793 2.199396 4.602379 1.093822 3.896190 4.574432 2.181818 5.621316 0.000000 4.878949 2.090424 2.194325 3.447206 2.916291 3.899902 1.096981 4.236258 3.320105 2.869898 4.992016 0.000000 2.516968 5.858685 3.417212 3.607772 2.223595 4.996263 4.759495 1.089067 5.923773 2.653337 5.537029 5.138620 0.000000 5.069897 2.096000 3.872708 3.409015 5.317475 2.179950 3.309515 5.900261 1.095248 6.054961 2.519045 4.180690 6.982208 0.000000 3.1111305 1.2538582 0.8936831 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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= 2346 NPrTT= 11831 LenC2= 2258 LenP2D= 8244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.23D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -721.837620067113 -721.865020192648 -0.027400125535 -721.991907685570 -0.126887492922 -721.991385026913 0.000522658657 -722.013580367194 -0.022195340281 -722.014202568872 -0.000622201678 -722.014239636078 -0.000037067205 -722.014244655567 -0.000005019490 -722.014245970853 -0.000001315286 -722.014206945784 0.000039025069 -722.014207077998 -0.000000132214 -722.014207044175 0.000000033823 -722.014207125904 -0.000000081729 -722.014207130946 -0.000000005042 -722.014207130994 -0.000000000048 -722.014207130999 -0.000000000005 -722.014207131004 -0.000000000005 -722.014207131 17 7.201184084097e+02 -2.642077643450e+03 7.283317367473e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18319477. IVT= 55082 IEndB= 55082 NGot= 4160749568 MDV= 4143369046 LenX= 4143369046 LenY= 4143356941 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.83724760e-01 2.09736305e-01 -8.57168788e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 7 6 6 6 6 6 6 6 1 1 1 1 1 0.020344265 0.066282170 0.000009231 -0.006307065 -0.025410505 -0.000009266 0.008144909 -0.021103988 -0.000032407 -0.022342756 0.015223740 -0.000004813 0.007617877 -0.013839543 0.000034978 0.010890902 0.007139688 0.000014027 -0.012029754 0.000735389 0.000003413 0.013163745 -0.037762289 -0.000017485 -0.018771193 0.012176100 0.000014709 0.000446722 -0.006115848 -0.000001506 -0.001094203 0.006538087 -0.000005172 0.001474072 -0.007966512 0.000002121 0.004549274 -0.000261766 -0.000002453 -0.006086795 0.004365278 -0.000005377 0.066282170 0.015137247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -722.026123168511 -722.026159609879 -0.000036441368 -722.026151235001 0.000008374879 -722.026171589900 -0.000020354899 -722.026172721000 -0.000001131101 -722.026172734752 -0.000000013752 -722.026172738720 -0.000000003967 -722.026172739206 -0.000000000486 -722.026172739353 -0.000000000146 -722.026172739358 -0.000000000005 -722.026172739359 -0.000000000002 -722.026172739 11 7.193888810364e+02 -2.619263012301e+03 7.174033491744e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18318440. IVT= 55082 IEndB= 55082 NGot= 4160749568 MDV= 4143369046 LenX= 4143369046 LenY= 4143356941 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= 5886 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 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 -88.130634 -14.003437 -9.960072 -9.949355 -9.945918 -9.942283 -9.936833 -9.930543 -9.929533 -7.732050 -5.754200 -5.749479 -5.743057 -0.871463 -0.816385 -0.725644 -0.703851 -0.668982 -0.586648 -0.555533 -0.532209 -0.475997 -0.445041 -0.428542 -0.406983 -0.395745 -0.379298 -0.358412 -0.336849 -0.323367 -0.321847 -0.274234 -0.242346 -0.214870 -0.207013 -0.076410 -0.062180 -0.020142 -0.011983 0.032711 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0.00000 0.00001 0.15159 0.00000 -0.00001 0.04292 0.00000 0.11141 -0.00001 -0.30413 -0.29008 -0.57452 -0.60757 0.04708 0.65777 -0.19856 1.02395 0.26070 -0.00007 -1.06305 -0.04158 0.37517 0.00009 -0.00002 1.57458 1.02636 -0.00079 -0.21116 0.91310 0.36586 0.00026 0.76229 0.00002 0.45806 0.92305 0.53983 0.00006 -1.08788 -1.53698 0.25309 0.00007 -2.65937 -0.93490 -0.75987 0.00042 0.39376 1.63679 -0.10869 0.40932 -1.36932 -0.34762 -0.10789 0.08261 -0.20526 -1.05189 -0.45139 -1.08079 1.70190 -2.64591 -1.38409 2.04100 -0.59218 -2.19581 0.00000 -0.04426 -0.06458 -0.21993 -0.10136 0.03374 -0.10334 -0.01028 -0.05152 -0.02669 0.04530 -0.12817 -0.04583 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 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 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 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 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 0.74107 1.22731 0.97825 1.00691 1.09427 0.85264 1.79083 1.79680 1.80759 0.21154 0.21037 0.20941 0.60831 0.68824 0.81650 0.33411 0.49668 0.86755 1.15980 0.83032 0.89340 0.74237 1.10901 0.98223 0.82006 0.19127 -0.00618 0.29017 1.17435 0.81395 0.75855 0.39505 0.92548 0.89377 0.79565 -0.10616 -0.31970 0.21580 1.17442 0.81389 0.74536 0.66611 0.86982 0.91169 0.80239 -0.02280 0.00473 0.27684 1.17437 0.81412 0.75379 0.48980 0.89172 0.94020 0.79015 0.02016 0.13484 0.23327 1.17436 0.81411 0.75286 0.52341 0.90184 0.95002 0.77351 -0.09711 0.17664 0.23004 1.17440 0.81410 0.76303 0.52913 0.87549 0.95574 0.75475 0.17718 0.19373 0.22179 1.17447 0.81415 0.75856 0.64296 0.96263 0.81548 0.80536 0.19176 0.03849 0.29942 1.17444 0.81422 0.76841 0.49266 0.95340 0.86511 0.75914 0.16813 0.10006 0.23059 0.50947 0.23242 0.51189 0.24107 0.51542 0.23028 0.50688 0.22603 0.51528 0.24034 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S N C C C C C C C H H H H H 0.261626 -0.012448 0.453254 -0.242442 -0.242444 -0.199674 -0.459351 -0.503287 -0.326154 0.258115 0.247035 0.254306 0.267088 0.244377 0.00000 9.27919175e-01 1.62067623e-01 4.27096713e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3585 0.4119 0.0000 2.3942 -58.6193 -52.8617 -63.2467 -7.5976 0.0000 0.0002 -0.3767 5.3809 -5.0041 -7.5976 0.0000 0.0002 -2.7944 -34.6467 0.0050 -16.2445 1.1689 0.0018 -16.3838 -10.2157 0.0014 -0.0001 -1048.1668 -467.9538 -72.4381 -110.7343 0.0034 -67.5871 0.0027 0.0045 0.0022 -274.3455 -216.6552 -108.3482 0.0017 0.0012 -13.2672 0 -722.0261727 3.78E-9 3.616E-4 -0.2800872,4.0005477,-3.7204605,-5.6486555,-0.000025,0.0001161 C01 [X(C7H5N1S1)] 0.9279192 0.1620676 0.0000043 @ -0.000518297 0.000031465 -0.000000514 -0.000027110 0.000733559 -0.000000526 -0.000191869 0.001137161 -0.000003698 0.000199228 -0.000933360 0.000004486 -0.000051354 0.000309158 0.000002234 -0.000037847 0.000388530 -0.000000598 0.000325304 -0.000478448 -0.000002161 0.000435131 -0.001007137 -0.000001492 0.000118764 -0.000608038 0.000002715 -0.000068457 0.000042645 0.000000399 -0.000017359 -0.000148747 -0.000000783 -0.000147879 0.000199376 0.000001199 -0.000009406 0.000415193 -0.000000167 -0.000008849 -0.000081358 -0.000001096 130.14659999999998 AuxInfo=1/0/N:6,5,9,8,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2/rA:14SN2C3C3C3C3C3C3C3HHHHH/rB:;;s1s3;s3;s4;s2s3;s1s5;s2s6;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000067500 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C7H5NS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.14659999999998 0 1 AuxInfo=1/0/N:6,5,9,8,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2/rA:14SN2C3C3C3C3C3C3C3HHHHH/rB:;;s1s3;s3;s4;s2s3;s1s5;s2s6;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25708.inp" -scrdir="/scratch/" chk=000067500-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 000067500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 14 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 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 0 2 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001142 0.000364 0.005838 0.001485 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.049429e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 460.4446237387 108 248 108 35 35 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.14659999999998 AuxInfo=1/0/N:6,5,9,8,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2/rA:14SN2C3C3C3C3C3C3C3HHHHH/rB:;;s1s3;s3;s4;s2s3;s1s5;s2s6;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 4.624164 0.000000 2.685206 2.446048 0.000000 1.810800 2.826670 1.433650 0.000000 2.673364 3.828233 1.451538 2.403095 0.000000 2.901950 2.463900 2.468475 1.408568 3.723507 0.000000 4.029339 1.357747 1.423596 2.440143 2.604739 2.803464 0.000000 1.810857 4.789412 2.361648 2.550123 1.376771 3.952841 3.742962 0.000000 4.151869 1.375517 2.778362 2.404990 4.222236 1.412541 2.340911 4.837217 0.000000 3.726711 4.316515 2.247794 3.434899 1.092602 4.681830 2.973704 2.177079 4.973861 0.000000 3.157584 3.440755 3.475792 2.199396 4.602379 1.093822 3.896189 4.574432 2.181818 5.621316 0.000000 4.878949 2.090425 2.194326 3.447205 2.916291 3.899901 1.096981 4.236258 3.320106 2.869897 4.992016 0.000000 2.516968 5.858685 3.417212 3.607771 2.223594 4.996263 4.759494 1.089066 5.923774 2.653337 5.537028 5.138620 0.000000 5.069897 2.096000 3.872708 3.409015 5.317476 2.179950 3.309515 5.900261 1.095248 6.054961 2.519045 4.180690 6.982208 0.000000 C7H5NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.14659999999998 AuxInfo=1/0/N:6,5,9,8,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2/rA:14SN2C3C3C3C3C3C3C3HHHHH/rB:;;s1s3;s3;s4;s2s3;s1s5;s2s6;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 3.1111309 1.2538583 0.8936831 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= 2346 NPrTT= 11831 LenC2= 2258 LenP2D= 8244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.23D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -721.861789287534 -721.872582128183 -0.010792840649 -722.005410627716 -0.132828499534 -722.000075748638 0.005334879078 -722.023461508331 -0.023385759692 -722.025997200161 -0.002535691831 -722.026067044716 -0.000069844554 -722.026075346651 -0.000008301936 -722.026077839432 -0.000002492781 -722.026173442184 -0.000095602752 -722.026173518711 -0.000000076526 -722.026173502626 0.000000016085 -722.026173594732 -0.000000092105 -722.026173599415 -0.000000004684 -722.026173599579 -0.000000000164 -722.026173599600 -0.000000000020 -722.026173599608 -0.000000000008 -722.026173600 17 7.193888923457e+02 -2.619262931245e+03 7.174032415611e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18318400. IVT= 55042 IEndB= 55042 NGot= 402653184 MDV= 385272702 LenX= 385272702 LenY= 385260597 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= 5886 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18308480. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.68D-15 2.22D-09 XBig12= 3.90D+02 1.34D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.68D-15 2.22D-09 XBig12= 9.09D+01 1.60D+00. 42 vectors produced by pass 2 Test12= 5.68D-15 2.22D-09 XBig12= 1.25D+00 1.53D-01. 42 vectors produced by pass 3 Test12= 5.68D-15 2.22D-09 XBig12= 2.01D-03 6.58D-03. 35 vectors produced by pass 4 Test12= 5.68D-15 2.22D-09 XBig12= 4.10D-07 7.37D-05. 10 vectors produced by pass 5 Test12= 5.68D-15 2.22D-09 XBig12= 6.09D-11 1.33D-06. 1 vectors produced by pass 6 Test12= 5.68D-15 2.22D-09 XBig12= 6.02D-15 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 214 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.544 -3.285 101.100 0.000 0.000 36.546 306.360 9.294 226.845 0.001 0.001 52.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT266.600S Thu Jun 1 21:21:14 2017 -88.13063 -14.00344 -9.96008 -9.94936 -9.94592 -9.94229 -9.93684 -9.93055 -9.92954 -7.73204 -5.75420 -5.74948 -5.74305 -0.87147 -0.81639 -0.72565 -0.70385 -0.66898 -0.58665 -0.55554 -0.53221 -0.47600 -0.44504 -0.42854 -0.40698 -0.39575 -0.37930 -0.35841 -0.33685 -0.32336 -0.32185 -0.27424 -0.24235 -0.21487 -0.20701 -0.07641 -0.06218 -0.02016 -0.01199 0.03268 0.08540 0.10327 0.11293 0.12795 0.13545 0.14704 0.17140 0.18463 0.20334 0.23670 0.25278 0.25873 0.26799 0.28561 0.28810 0.31450 0.32746 0.34291 0.34439 0.35838 0.36254 0.38218 0.38530 0.38898 0.40347 0.41319 0.42685 0.45062 0.46262 0.49427 0.51508 0.54691 0.56664 0.58755 0.60516 0.62316 0.63445 0.66968 0.69718 0.71055 0.72063 0.83920 0.87114 0.89093 0.92658 0.94033 0.96930 0.99213 1.09706 1.11941 1.14973 1.22033 1.30579 1.33178 1.46115 5.07595 5.10211 5.20509 7.42597 22.27973 22.45925 22.50780 22.58682 22.62170 22.67746 22.72330 31.50738 191.68855 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S N C C C C C C C H H H H H 0.261522 -0.012470 0.453281 -0.242505 -0.242492 -0.199624 -0.459390 -0.503145 -0.326097 0.258135 0.247028 0.254302 0.267084 0.244373 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S N C C C C C C C 0.261522 -0.012470 0.453281 -0.242505 0.015643 0.047404 -0.205088 -0.236061 -0.081725 0.00000 -9.41229961e-01 -3.29211224e-02 3.75195981e-06 1.33543570e+02 -3.28524012e+00 1.01099963e+02 3.71375805e-04 1.33487158e-04 3.65461549e+01 -0.0012 -0.0008 -0.0006 3.2993 9.3175 10.3240 187.4275 196.9849 329.2515 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 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 187.4271 196.9837 329.2514 393.0117 470.3600 472.1950 529.3204 585.3637 650.8289 683.0730 715.6050 756.4091 773.7549 825.6837 854.2530 894.6451 926.4431 953.5448 1009.9762 1060.2982 1090.5278 1179.6423 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