Gaussian 09 GINC-KIMIK2020 CBGUSER 000283163 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 174.15939999999995 0 1 AuxInfo=1/0/N:10,12,11,8,6,7,9,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:19SON2N2N2C3C3C3C3CC3CHHHHHHH/rB:;;;;s3;s2s4s6;s2s3;s1s5s6;s8;s4s5;s1;s10;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29849.inp" -scrdir="/scratch/" chk=000283163.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 4 4 5 5 6 6 8 10 10 10 11 12 12 12 9 12 7 8 6 8 7 11 9 11 7 9 10 13 14 15 16 17 18 19 1.7354 1.7989 1.3767 1.4576 1.4114 1.3167 1.3515 1.3713 1.3623 1.3695 1.4457 1.4029 1.4635 1.1058 1.1049 1.1049 1.1037 1.0991 1.0991 1.0976 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 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 A29 A30 A31 A32 9 7 6 7 9 3 3 7 2 2 4 2 2 3 1 1 5 8 8 8 13 13 14 4 4 5 1 1 1 17 17 18 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 8 8 11 11 7 9 9 4 6 6 3 10 10 5 6 6 13 14 15 14 15 15 5 16 16 17 18 19 18 19 19 104.594 103.6718 106.0538 112.8445 119.2858 108.1718 135.5179 116.3103 126.0779 108.4935 125.4286 113.6091 113.1601 133.2307 120.3191 120.1727 119.5082 111.3002 111.622 111.622 107.5795 107.5803 106.8987 126.6227 116.5573 116.82 112.0395 112.0309 107.9641 107.0701 108.8244 108.8358 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 12 12 9 9 9 8 8 7 7 8 8 6 6 11 11 7 7 11 11 9 9 3 3 9 9 3 3 7 7 2 2 2 3 3 3 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 12 12 12 7 7 8 8 6 6 8 8 7 7 11 11 9 9 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 5 6 17 18 19 4 6 3 10 7 9 2 10 2 6 5 16 1 6 4 16 2 4 2 4 1 5 1 5 13 14 15 13 14 15 -0.0039 179.9975 60.0224 -60.3384 179.8376 179.997 -0.001 0.0031 -179.9988 0.003 -179.9905 -0.0038 179.9986 -179.997 0.0007 0.0007 -179.9983 179.996 -0.0054 0.0017 -179.9993 -0.0011 -179.9992 179.9938 -0.0042 -0.0018 179.9995 -179.9949 0.0064 179.975 -59.8097 59.7587 -0.0274 120.1879 -120.2437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 97 114 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 19 19 19 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= 4095 NPrTT= 20775 LenC2= 3775 LenP2D= 12957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.52D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00383 0.01224 0.01248 0.01531 0.01605 0.01734 0.01856 0.01919 0.02022 0.02083 0.02125 0.02154 0.07596 0.07708 0.09931 0.10206 0.10435 0.15958 0.16000 0.16000 0.16000 0.16009 0.16151 0.19172 0.23326 0.24820 0.25000 0.25000 0.25000 0.25259 0.25655 0.28787 0.31790 0.32996 0.33104 0.33146 0.33219 0.33449 0.33781 0.33968 0.34499 0.36108 0.37456 0.43595 0.44408 0.48328 0.48903 0.50028 0.51483 0.54626 0.59056 RFO step: Lambda=-1.78747697D-05. 1 2 3 0.00189542 0.00000518 0.00000000 0.00000357 0.00000170 0.00000170 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 3.41536 3.55724 2.65748 2.74369 2.67572 2.50311 2.54367 2.59122 2.58563 2.58498 2.68335 2.67857 2.80975 2.07817 2.08695 2.08693 2.06544 2.07569 2.07563 2.08100 1.74434 1.80700 1.83242 1.94670 2.07693 1.92018 2.33533 2.02768 2.18607 1.87694 2.22018 1.98825 2.02621 2.26873 2.10088 2.11107 2.07124 1.90442 1.93388 1.93388 1.90812 1.90817 1.87500 2.22364 2.03004 2.02950 1.91598 1.91612 1.83530 1.91665 1.93904 1.93925 0.00209 -3.13912 1.06045 -1.04810 -3.13558 -3.14098 0.00037 -0.00056 3.14124 -0.00024 3.14023 0.00050 -3.14134 3.14093 -0.00037 -0.00002 3.14149 -3.14122 -0.00001 0.00020 -3.14132 -0.00010 3.14124 -3.14079 0.00055 0.00048 -3.14074 3.14090 -0.00032 3.14155 -1.03987 1.03971 0.00020 2.10197 -2.10163 -0.00120 0.00012 0.00041 -0.00189 -0.00042 0.00066 -0.00050 -0.00003 -0.00063 0.00015 0.00060 -0.00001 -0.00050 0.00009 0.00003 0.00004 0.00003 -0.00001 -0.00002 -0.00019 0.00021 -0.00029 -0.00050 0.00004 0.00007 -0.00015 0.00041 -0.00026 -0.00006 0.00002 0.00004 0.00092 -0.00018 -0.00075 0.00014 -0.00032 0.00018 0.00008 0.00013 0.00013 -0.00014 -0.00014 -0.00008 -0.00007 0.00002 0.00005 -0.00003 -0.00006 -0.00007 0.00004 0.00005 0.00006 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00003 0.00056 0.00295 0.00178 -0.00183 0.00081 0.00062 -0.00004 0.00003 -0.00060 0.00042 -0.00022 -0.00048 0.00044 0.00010 -0.00008 -0.00008 0.00026 -0.00038 -0.00039 -0.00045 0.00022 0.00094 -0.00002 -0.00007 0.00019 0.00027 0.00042 -0.00069 0.00039 -0.00102 0.00063 -0.00017 0.00140 -0.00124 -0.00002 -0.00053 0.00055 -0.00033 0.00024 0.00023 0.00001 0.00001 -0.00015 -0.00061 0.00008 0.00053 -0.00148 -0.00154 -0.00058 0.00124 0.00110 0.00112 -0.00023 -0.00019 0.00083 0.00123 0.00103 0.00006 0.00012 -0.00017 -0.00009 -0.00006 0.00000 0.00014 0.00004 0.00005 -0.00003 0.00004 0.00001 -0.00003 -0.00007 0.00001 0.00004 -0.00005 0.00002 -0.00010 -0.00003 -0.00003 0.00002 0.00004 0.00008 -0.00002 -0.00007 0.00004 0.00008 0.00004 0.00014 -0.00315 0.00168 0.00121 -0.00596 -0.00106 0.00122 -0.00118 -0.00014 -0.00121 0.00022 0.00161 0.00037 -0.00121 0.00017 0.00012 0.00013 -0.00020 0.00003 0.00001 -0.00055 0.00011 -0.00164 -0.00247 0.00001 0.00018 -0.00013 0.00131 -0.00118 -0.00071 0.00017 0.00054 0.00407 -0.00034 -0.00373 0.00070 -0.00131 0.00060 0.00009 0.00089 0.00092 -0.00091 -0.00092 -0.00013 -0.00016 0.00002 0.00015 -0.00031 -0.00052 -0.00099 0.00052 0.00058 0.00064 0.00038 0.00008 0.00212 0.00200 0.00209 -0.00059 -0.00112 0.00147 0.00085 0.00038 0.00042 -0.00115 -0.00043 -0.00036 0.00027 -0.00037 0.00019 -0.00025 0.00003 0.00024 -0.00032 0.00053 -0.00002 0.00049 -0.00006 0.00013 -0.00016 0.00018 -0.00011 0.00050 -0.00001 0.00100 -0.00025 -0.00075 0.00026 -0.00259 0.00463 0.00300 -0.00779 -0.00025 0.00184 -0.00122 -0.00010 -0.00181 0.00063 0.00138 -0.00011 -0.00077 0.00027 0.00005 0.00006 0.00006 -0.00035 -0.00038 -0.00100 0.00033 -0.00070 -0.00249 -0.00006 0.00038 0.00014 0.00172 -0.00186 -0.00031 -0.00085 0.00116 0.00390 0.00106 -0.00497 0.00069 -0.00184 0.00115 -0.00023 0.00113 0.00115 -0.00090 -0.00091 -0.00028 -0.00078 0.00010 0.00068 -0.00180 -0.00207 -0.00157 0.00175 0.00168 0.00175 0.00014 -0.00011 0.00296 0.00324 0.00312 -0.00053 -0.00100 0.00130 0.00077 0.00032 0.00042 -0.00101 -0.00038 -0.00031 0.00025 -0.00033 0.00020 -0.00028 -0.00004 0.00024 -0.00028 0.00048 0.00000 0.00039 -0.00009 0.00010 -0.00014 0.00021 -0.00003 0.00048 -0.00008 0.00104 -0.00016 -0.00072 0.00040 3.41277 3.56187 2.66048 2.73590 2.67547 2.50495 2.54246 2.59112 2.58382 2.58561 2.68473 2.67846 2.80898 2.07843 2.08700 2.08698 2.06551 2.07534 2.07525 2.07999 1.74467 1.80630 1.82993 1.94664 2.07731 1.92031 2.33706 2.02581 2.18575 1.87609 2.22134 1.99215 2.02727 2.26377 2.10156 2.10923 2.07240 1.90418 1.93500 1.93503 1.90722 1.90725 1.87472 2.22287 2.03013 2.03018 1.91418 1.91406 1.83372 1.91840 1.94071 1.94101 0.00224 -3.13922 1.06341 -1.04487 -3.13246 -3.14151 -0.00063 0.00074 -3.14118 0.00008 3.14065 -0.00051 3.14146 3.14062 -0.00012 -0.00036 -3.14149 -3.14151 -0.00004 0.00045 3.14158 0.00038 3.14123 -3.14040 0.00046 0.00058 -3.14088 3.14111 -0.00035 -3.14116 -1.03995 1.04075 0.00004 2.10126 -2.10123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001892 0.000331 0.007959 0.001897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.824659e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 4 4 5 5 6 6 8 10 10 10 11 12 12 12 9 12 7 8 6 8 7 11 9 11 7 9 10 13 14 15 16 17 18 19 1.8073 1.8824 1.4063 1.4519 1.4159 1.3246 1.3461 1.3712 1.3683 1.3679 1.42 1.4174 1.4869 1.0997 1.1044 1.1044 1.093 1.0984 1.0984 1.1012 -DE/DX = -0.0012|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0019|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0005|-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 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 A29 A30 A31 A32 9 7 6 7 9 3 3 7 2 2 4 2 2 3 1 1 5 8 8 8 13 13 14 4 4 5 1 1 1 17 17 18 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 8 8 11 11 7 9 9 4 6 6 3 10 10 5 6 6 13 14 15 14 15 15 5 16 16 17 18 19 18 19 19 99.9433 103.5335 104.9898 111.5376 118.9993 110.018 133.8047 116.1773 125.2525 107.5407 127.2068 113.9181 116.0931 129.9888 120.3713 120.9551 118.6735 109.1151 110.803 110.8034 109.327 109.3299 107.4295 127.4054 116.3125 116.282 109.7777 109.7858 105.1547 109.8161 111.0987 111.111 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0009|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 D32 D33 D34 12 12 9 9 9 8 8 7 7 8 8 6 6 11 11 7 7 11 11 9 9 3 3 9 9 3 3 7 7 2 2 2 3 3 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 9 9 12 12 12 7 7 8 8 6 6 8 8 7 7 11 11 9 9 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 5 6 17 18 19 4 6 3 10 7 9 2 10 2 6 5 16 1 6 4 16 2 4 2 4 1 5 1 5 13 14 15 13 14 0.12 -179.8581 60.7593 -60.0519 -179.6557 -179.9647 0.021 -0.0322 -180.0202 -0.0138 179.9219 0.0286 180.0145 179.9619 -0.021 -0.0014 -180.0057 -179.9789 -0.0003 0.0115 180.0158 -0.0058 179.9796 -179.954 0.0313 0.0275 -179.9509 179.9601 -0.0183 -180.0027 -59.5802 59.5709 0.0116 120.4341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.15939999999995 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74103 1.22737 0.97743 1.00735 1.08794 0.81123 1.79064 1.79742 1.80935 0.21123 0.21073 0.20899 0.61278 0.69185 0.84174 0.26216 0.49502 0.87407 1.13245 0.85916 0.96516 0.89273 1.10439 1.08449 1.21996 0.25364 0.24361 0.44891 1.15980 0.83026 0.89222 0.75433 0.91050 1.12918 0.87770 -0.08832 0.28388 0.28089 1.15976 0.83032 0.89055 0.74196 0.97118 1.08866 0.86566 -0.02379 0.18429 0.28875 1.15971 0.83036 0.88105 0.74635 1.15766 0.91137 0.87070 0.27473 -0.15181 0.30390 1.17425 0.81400 0.75830 0.34771 0.91701 0.84970 0.86092 -0.19909 0.12435 0.22598 1.17432 0.81404 0.77825 0.26740 0.78895 0.93674 0.82958 0.00689 0.09674 0.19602 1.17461 0.81390 0.79999 0.31201 0.95477 0.71319 0.80505 -0.06716 0.06759 0.19897 1.17431 0.81390 0.74865 0.70148 0.92217 0.89239 0.79449 0.14199 -0.01770 0.25249 1.17411 0.81436 0.72437 0.71454 0.87258 0.95076 0.94482 0.15338 0.21524 0.20570 1.17448 0.81422 0.78235 0.48805 0.86215 0.93260 0.75070 0.19489 0.18012 0.20706 1.17418 0.81435 0.72697 0.80952 0.81333 0.95638 0.97208 0.12726 0.20138 0.26725 0.50124 0.23724 0.50208 0.23927 0.50208 0.23926 0.50931 0.23983 0.50466 0.21105 0.50472 0.21113 0.50547 0.23974 -0.0120 -1.3995 0.0388 1.4001 -57.2057 -84.2226 -76.5918 4.6628 0.7826 0.2856 15.4677 -11.5492 -3.9184 4.6628 0.7826 0.2856 -53.9039 53.1218 -29.1538 -1.7326 -24.6217 -6.0204 -20.3682 18.7965 -9.5388 -2.0903 -1958.3319 -973.0015 -105.3743 51.4947 -44.0582 115.7581 23.1713 -59.9234 22.7230 -493.2410 -392.8404 -184.6089 0.0976 -16.5403 26.1715 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.15939999999995 AuxInfo=1/0/N:10,12,11,8,6,7,9,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:19SON2N2N2C3C3C3C3CC3CHHHHHHH/rB:;;;;s3;s2s4s6;s2s3;s1s5s6;s8;s4s5;s1;s10;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.086356 0.000000 3.368818 2.328514 0.000000 4.673435 2.444301 3.628040 0.000000 2.763907 4.093007 3.777051 2.455648 0.000000 2.812643 2.279820 1.415931 2.477848 2.396328 0.000000 4.100969 1.406280 2.323287 1.346054 2.701379 1.419967 0.000000 4.636874 1.451901 1.324589 3.559413 4.502443 2.174763 2.245272 0.000000 1.807332 3.594987 2.606237 2.866205 1.368258 1.417436 2.408578 3.578728 0.000000 5.907590 2.493540 2.548841 4.881269 5.989236 3.645236 3.637687 1.486855 5.029446 0.000000 4.033390 3.599539 4.099616 1.371216 1.367911 2.711942 2.246614 4.431579 2.357555 5.869631 0.000000 1.882411 6.420563 5.086541 5.317740 2.903403 4.196535 5.196075 6.264308 2.825747 7.631400 4.250796 0.000000 5.852997 3.415805 2.698315 5.676865 6.426197 4.029870 4.363010 2.119201 5.304170 1.099718 6.517415 7.677200 0.000000 6.562439 2.782352 3.257567 5.155767 6.467838 4.217003 4.018968 2.143996 5.600053 1.104367 6.229350 8.238681 1.798027 0.000000 6.563212 2.782285 3.257469 5.156177 6.468608 4.217118 4.019146 2.143991 5.600610 1.104354 6.230026 8.240675 1.798049 1.780407 0.000000 4.858824 4.515450 5.191322 2.098455 2.095192 3.804576 3.240798 5.469187 3.326308 6.878027 1.092984 4.706263 7.572097 7.186452 7.187188 0.000000 2.479768 6.488744 5.378833 5.176744 2.793724 4.372180 5.212499 6.473644 3.004160 7.874373 4.035905 1.098410 8.001270 8.354586 8.546807 4.365233 0.000000 2.479856 6.484168 5.377783 5.167314 2.781602 4.367730 5.205973 6.471919 2.997688 7.874137 4.024077 1.098377 8.002754 8.543359 8.356881 4.351621 1.797477 0.000000 2.416608 7.337438 5.782105 6.388816 3.996423 5.070871 6.179155 7.031713 3.774305 8.323921 5.349470 1.101217 8.245174 8.959372 8.960134 5.797879 1.813843 1.813949 0.000000 1.5132425 0.5827596 0.4230046 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 20775 LenC2= 3773 LenP2D= 12925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.64D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -907.547491080048 -907.551647767603 -0.004156687555 -907.688929297650 -0.137281530047 -907.692719800417 -0.003790502766 -907.725880714104 -0.033160913687 -907.729289944731 -0.003409230627 -907.729640076067 -0.000350131337 -907.729671678849 -0.000031602781 -907.729675183197 -0.000003504349 -907.729669430003 0.000005753195 -907.729669210936 0.000000219067 -907.729669581458 -0.000000370523 -907.729669688283 -0.000000106824 -907.729669696989 -0.000000008706 -907.729669697463 -0.000000000474 -907.729669697532 -0.000000000069 -907.729669697524 0.000000000007 -907.729669697536 -0.000000000011 -907.729669698 18 9.047390220861e+02 -3.646102757357e+03 1.077680160164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.71582856e-03 -5.50593271e-01 1.52762166e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.009696465 -0.042252187 0.000752963 -0.008166273 -0.001056713 -0.000349819 0.003040713 -0.009490615 0.000392809 -0.004529987 0.001646499 -0.000270120 0.002642575 0.012161234 -0.000229518 -0.025457524 0.018789690 -0.001751526 0.031251763 -0.002275351 0.001537345 0.004376401 0.010473497 -0.000070507 -0.002300943 0.015603236 -0.000559232 -0.015471339 -0.015265950 -0.000305986 -0.000023842 -0.001666278 0.000066774 0.027369435 0.017112210 0.000802759 0.002924249 0.003012490 0.000056787 0.001059579 0.001533217 0.000117480 0.001078793 0.001525923 -0.000104971 -0.003402948 -0.006305728 0.000020206 -0.001502111 0.000303734 0.001707694 -0.001281322 0.000189149 -0.001839687 -0.001910753 -0.004038059 0.000026549 0.042252187 0.010442745 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -907.736785079284 -907.736845026005 -0.000059946721 -907.736835929229 0.000009096776 -907.736848701362 -0.000012772133 -907.736849103840 -0.000000402478 -907.736849126052 -0.000000022212 -907.736849134367 -0.000000008316 -907.736849134778 -0.000000000411 -907.736849134963 -0.000000000185 -907.736849134955 0.000000000008 -907.736849134974 -0.000000000019 -907.736849135 11 9.044626720004e+02 -3.633603209972e+03 1.071619279603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 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 V V V V V V V V -88.112144 -18.852932 -14.033617 -14.030015 -14.025370 -10.022812 -10.016750 -9.999393 -9.984976 -9.970802 -9.928230 -9.927613 -7.713087 -5.736285 -5.730580 -5.723040 -1.054105 -0.929708 -0.884057 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2.228199 3.634260 1.969591 2.539892 2.353561 2.222748 2.513671 2.360821 2.154289 2.143988 2.301751 2.579664 2.255440 2.628723 2.695717 2.613790 2.820792 2.687154 2.754961 2.604552 2.813078 2.764663 2.527915 2.532158 2.834056 2.655797 3.025821 2.639616 3.226038 2.678742 2.667007 4.076028 4.056243 3.996366 5.405950 13.839193 13.882063 13.876561 29.777423 57.405500 57.409748 57.398017 57.400388 57.395249 57.386831 57.393974 80.070459 80.068890 80.070144 105.844402 495.278969 9.044626720004D+02 PT387.700S 2018-03-30T13:12:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N N N C C C C C C C H H H H H H H 0.341684 -0.204496 -0.030435 0.002667 0.015973 0.126862 0.111069 0.227087 -0.424163 -0.769873 -0.386623 -0.862689 0.261526 0.258654 0.258659 0.250864 0.284286 0.284156 0.254792 0.00000 -10.02281 -10.01675 -9.99939 -9.98498 -9.97080 -9.92823 -9.92761 -7.71309 -5.73628 -5.73058 -5.72304 -1.05410 -0.92971 -0.88406 -0.84215 -0.75882 -0.73161 -0.69016 -0.62918 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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|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|V|V|V|V|V|V|V|V -88.11214 -18.85293 -14.03362 -14.03002 -14.02537 -10.02281 -10.01675 -9.99939 -9.98498 -9.97080 -9.92823 -9.92761 -7.71309 -5.73628 -5.73058 -5.72304 -1.05410 -0.92971 -0.88406 -0.84215 -0.75882 -0.73161 -0.69016 -0.62918 -0.61652 -0.58466 -0.54335 -0.51057 -0.50128 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H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74108 1.22729 0.97850 1.00690 1.09111 0.84620 1.78968 1.79533 1.80962 0.21184 0.21137 0.20932 0.59285 0.65967 0.83980 0.31058 0.50481 0.90080 1.13248 0.85914 0.96596 0.89881 1.09253 1.08115 1.22243 0.26500 0.24549 0.45246 1.15984 0.83021 0.89530 0.76504 0.90624 1.12007 0.87810 -0.07765 0.28377 0.28533 1.15979 0.83028 0.89323 0.74579 0.96792 1.08960 0.86431 -0.02843 0.18338 0.28494 1.15973 0.83035 0.88227 0.75084 1.15714 0.91107 0.86636 0.27422 -0.15380 0.30531 1.17425 0.81400 0.75999 0.34658 0.91518 0.85822 0.85542 -0.20534 0.11094 0.22536 1.17433 0.81402 0.77826 0.26443 0.77902 0.94074 0.83631 0.00324 0.09406 0.19740 1.17463 0.81392 0.79919 0.32547 0.94879 0.71757 0.79498 -0.06956 0.06865 0.19993 1.17441 0.81392 0.74363 0.73438 0.90579 0.87577 0.77619 0.13802 -0.00841 0.24918 1.17413 0.81435 0.72581 0.71669 0.86667 0.94685 0.94436 0.15181 0.20947 0.20410 1.17447 0.81421 0.78330 0.48103 0.86642 0.93362 0.75310 0.19597 0.18226 0.20696 1.17428 0.81433 0.72888 0.81260 0.78074 0.94135 0.96928 0.14882 0.18955 0.26133 0.50357 0.23359 0.50267 0.24232 0.50268 0.24231 0.51393 0.23024 0.50506 0.21093 0.50496 0.21058 0.50550 0.24936 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N N N C C C C C C C H H H H H H H 0.273261 -0.215450 -0.046243 0.009196 0.016517 0.145403 0.118190 0.226432 -0.402879 -0.754239 -0.391330 -0.821164 0.262847 0.255003 0.255016 0.255830 0.284015 0.284461 0.245134 0.00000 -1.75795547e-02 -4.82879321e-01 1.54407855e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0447 -1.2274 0.0392 1.2288 -57.9670 -84.2129 -76.7702 4.9835 0.7500 0.3020 15.0163 -11.2295 -3.7868 4.9835 0.7500 0.3020 -55.6975 55.0510 -29.0747 -1.8617 -21.2495 -6.1288 -20.5856 20.2318 -9.4413 -1.9723 -2002.5013 -995.3162 -105.9058 61.5400 -45.7604 121.7943 23.9980 -60.6082 24.0148 -503.7134 -397.6311 -188.8690 0.7560 -16.8863 29.6263 0 -907.7368491 4.127E-9 6.04E-4 11.1642689,-8.3488723,-2.8153966,3.7051197,0.557622,0.2244935 C01 [X(C7H7N3O1S1)] -0.0175796 -0.4828793 0.0154408 @ -0.000807551 0.000996185 -0.000071919 -0.001081970 -0.001769660 0.000047175 0.000439348 -0.000755753 0.000069913 -0.000222894 -0.000487902 0.000009942 -0.000293410 -0.000716839 0.000011089 -0.000033470 -0.001318534 0.000033989 0.000444490 0.000919187 -0.000032314 -0.000035077 0.002890332 -0.000130688 0.000977335 -0.000005381 0.000050189 0.000813457 0.000314311 0.000025227 -0.000045589 0.000193842 -0.000021742 0.000387823 -0.000109924 0.000024289 -0.000100346 -0.000091643 -0.000005186 -0.000091133 -0.000098430 0.000017024 -0.000090569 -0.000101085 -0.000029138 -0.000000346 0.000031611 0.000007480 -0.000038580 -0.000007927 0.000000155 -0.000057495 -0.000004203 0.000004246 -0.000164023 0.000121813 -0.000009730 174.15939999999995 AuxInfo=1/0/N:10,12,11,8,6,7,9,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:19SON2N2N2C3C3C3C3CC3CHHHHHHH/rB:;;;;s3;s2s4s6;s2s3;s1s5s6;s8;s4s5;s1;s10;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000283163 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H7N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.15939999999995 0 1 AuxInfo=1/0/N:10,12,11,8,6,7,9,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:19SON2N2N2C3C3C3C3CC3CHHHHHHH/rB:;;;;s3;s2s4s6;s2s3;s1s5s6;s8;s4s5;s1;s10;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30199.inp" -scrdir="/scratch/" chk=000283163-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 000283163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.002915 0.000600 0.011976 0.004574 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.820788e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 749.7844245700 142 328 142 47 47 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.15939999999995 AuxInfo=1/0/N:10,12,11,8,6,7,9,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:19SON2N2N2C3C3C3C3CC3CHHHHHHH/rB:;;;;s3;s2s4s6;s2s3;s1s5s6;s8;s4s5;s1;s10;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.086356 0.000000 3.368818 2.328513 0.000000 4.673434 2.444300 3.628039 0.000000 2.763907 4.093006 3.777051 2.455648 0.000000 2.812642 2.279819 1.415930 2.477848 2.396328 0.000000 4.100969 1.406280 2.323287 1.346053 2.701379 1.419967 0.000000 4.636874 1.451900 1.324589 3.559413 4.502443 2.174763 2.245272 0.000000 1.807332 3.594987 2.606237 2.866205 1.368258 1.417435 2.408578 3.578728 0.000000 5.907590 2.493539 2.548840 4.881268 5.989236 3.645236 3.637687 1.486855 5.029446 0.000000 4.033390 3.599540 4.099616 1.371217 1.367911 2.711943 2.246614 4.431580 2.357555 5.869631 0.000000 1.882412 6.420562 5.086541 5.317740 2.903403 4.196535 5.196075 6.264308 2.825747 7.631400 4.250796 0.000000 5.852997 3.415805 2.698315 5.676865 6.426198 4.029871 4.363011 2.119201 5.304171 1.099719 6.517416 7.677200 0.000000 6.562439 2.782352 3.257567 5.155767 6.467838 4.217002 4.018968 2.143996 5.600053 1.104366 6.229350 8.238681 1.798027 0.000000 6.563212 2.782285 3.257469 5.156177 6.468607 4.217118 4.019147 2.143991 5.600610 1.104354 6.230027 8.240675 1.798049 1.780407 0.000000 4.858825 4.515450 5.191323 2.098456 2.095193 3.804576 3.240798 5.469187 3.326308 6.878027 1.092984 4.706263 7.572098 7.186453 7.187188 0.000000 2.479769 6.488744 5.378833 5.176744 2.793724 4.372180 5.212499 6.473645 3.004160 7.874374 4.035905 1.098410 8.001271 8.354586 8.546808 4.365233 0.000000 2.479857 6.484168 5.377783 5.167315 2.781602 4.367730 5.205973 6.471920 2.997689 7.874137 4.024077 1.098377 8.002755 8.543359 8.356882 4.351622 1.797478 0.000000 2.416609 7.337438 5.782105 6.388816 3.996423 5.070871 6.179154 7.031713 3.774305 8.323921 5.349470 1.101217 8.245175 8.959372 8.960134 5.797879 1.813843 1.813949 0.000000 C7H7N3OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.15939999999995 AuxInfo=1/0/N:10,12,11,8,6,7,9,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:19SON2N2N2C3C3C3C3CC3CHHHHHHH/rB:;;;;s3;s2s4s6;s2s3;s1s5s6;s8;s4s5;s1;s10;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 1.5132425 0.5827596 0.4230047 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= 4095 NPrTT= 20775 LenC2= 3773 LenP2D= 12925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.64D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -907.553444770350 -907.548911134348 0.004533636002 -907.697186346531 -0.148275212183 -907.705364325302 -0.008177978771 -907.733155697605 -0.027791372303 -907.736295175137 -0.003139477532 -907.736703357324 -0.000408182187 -907.736729683894 -0.000026326569 -907.736733838422 -0.000004154528 -907.736839652475 -0.000105814053 -907.736839403827 0.000000248648 -907.736839780220 -0.000000376393 -907.736839865107 -0.000000084887 -907.736839873955 -0.000000008848 -907.736839874258 -0.000000000303 -907.736839874334 -0.000000000076 -907.736839874346 -0.000000000012 -907.736839874 17 9.044627053828e+02 -3.633603274288e+03 1.071619304461e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 939524096 MDV= 887896300 LenX= 887896300 LenY= 887875695 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014663. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.44D-15 1.67D-09 XBig12= 4.22D+02 1.46D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.44D-15 1.67D-09 XBig12= 1.68D+02 2.69D+00. 57 vectors produced by pass 2 Test12= 7.44D-15 1.67D-09 XBig12= 1.13D+00 2.28D-01. 57 vectors produced by pass 3 Test12= 7.44D-15 1.67D-09 XBig12= 8.22D-04 2.90D-03. 46 vectors produced by pass 4 Test12= 7.44D-15 1.67D-09 XBig12= 2.44D-07 6.29D-05. 14 vectors produced by pass 5 Test12= 7.44D-15 1.67D-09 XBig12= 3.44D-11 8.18D-07. 2 vectors produced by pass 6 Test12= 7.44D-15 1.67D-09 XBig12= 3.62D-15 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 290 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.617 0.273 125.658 0.015 0.017 54.509 340.736 -22.531 281.767 -0.012 0.087 83.916 (Enter /mnt/data/applications/G09/g09/l716.exe) PT591.200S 2018-03-30T13:15:29.000+02:00 -88.11215 -18.85293 -14.03362 -14.03001 -14.02537 -10.02281 -10.01674 -9.99939 -9.98497 -9.97079 -9.92823 -9.92761 -7.71309 -5.73629 -5.73058 -5.72304 -1.05410 -0.92971 -0.88406 -0.84215 -0.75882 -0.73161 -0.69016 -0.62918 -0.61652 -0.58466 -0.54335 -0.51057 -0.50128 -0.45383 -0.44038 -0.41159 -0.40460 -0.39829 -0.38904 -0.38227 -0.37848 -0.36341 -0.35352 -0.33297 -0.30718 -0.28509 -0.27916 -0.26076 -0.25623 -0.22241 -0.21369 -0.09413 -0.07168 -0.03853 -0.00940 0.01803 0.05190 0.07047 0.07819 0.10693 0.11580 0.12369 0.13851 0.13876 0.15903 0.16067 0.16411 0.17389 0.18671 0.19849 0.22630 0.22747 0.23440 0.23819 0.24822 0.25236 0.26471 0.26767 0.29199 0.29579 0.30050 0.31507 0.33400 0.33607 0.36010 0.36575 0.37427 0.38114 0.40781 0.42585 0.44268 0.44385 0.46399 0.47804 0.50102 0.55119 0.55464 0.56247 0.59418 0.59750 0.60158 0.63536 0.66162 0.67184 0.68517 0.69658 0.74524 0.75497 0.78512 0.80435 0.84353 0.85923 0.86770 0.88327 0.92509 0.94869 1.01038 1.04041 1.06225 1.06677 1.08617 1.11362 1.15756 1.17812 1.20384 1.25304 1.38169 1.40559 1.42060 1.68953 5.10272 5.12221 5.20968 7.44616 22.34706 22.39883 22.45770 22.53406 22.54042 22.60117 22.67774 31.49130 31.50203 31.51028 41.47761 191.70287 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N N N C C C C C C C H H H H H H H 0.273226 -0.215407 -0.046264 0.009193 0.016474 0.145484 0.118151 0.226343 -0.402834 -0.754185 -0.391328 -0.821134 0.262838 0.254994 0.255005 0.255837 0.284012 0.284462 0.245135 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N N N C C C C C C C 0.273226 -0.215407 -0.046264 0.009193 0.016474 0.145484 0.118151 0.226343 -0.402834 0.018652 -0.135492 -0.007526 0.00000 2.84549352e-02 -4.82455606e-01 2.50370365e-03 1.77617004e+02 2.72874753e-01 1.25658062e+02 1.54882628e-02 1.67523818e-02 5.45092885e+01 -4.8980 0.0004 0.0016 0.0024 8.2323 12.3372 66.5506 94.3412 111.6013 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 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|A|A|A|A|A|A 66.5483 94.3405 111.5915 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