Gaussian 09 GINC-KIMIK2070 CBGUSER 000281343 EM64L-G09RevD.01 23-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 282.21769999999987 0 1 AuxInfo=1/0/N:15,16,12,13,19,20,14,18,11,17,9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(11,12)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,9.3,10.3,11.1,12.1,15.2,16.2,17.2,18.1,19.1/rA:29SO1O1N2N2N2NNN1N1C3C3C3C3C3C3C3CC2C2HHHHHHHHH/rB:s1;s1;s1;;s5;;;;;s1;s11;s11;s5;s12s14;s13s14;s4s7s8;s6;s9s18;s10s18;s12;s13;s15;s16;s7;s7;s8;s8;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17137.inp" -scrdir="/scratch/" chk=000281343.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281343 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 32 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 5 5 6 7 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 16 18 18 18 2 3 4 11 17 6 14 18 17 25 26 17 27 28 19 20 12 13 15 21 16 22 15 16 23 24 19 20 29 1.4412 1.4683 1.6908 1.7375 1.3164 1.2438 1.4473 1.5141 1.4202 1.0129 1.0197 1.4079 1.0349 1.0102 1.153 1.153 1.3971 1.3976 1.3972 1.0986 1.3972 1.0964 1.4046 1.4058 1.0912 1.091 1.4683 1.4683 1.1411 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 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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 6 5 17 17 25 17 17 27 1 1 12 11 11 15 11 11 16 5 5 15 12 12 14 13 13 14 4 4 7 6 6 6 19 19 20 1 1 1 1 1 1 4 5 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 4 11 4 11 11 17 14 18 25 26 26 27 28 28 12 13 13 15 21 21 16 22 22 15 16 16 14 23 23 14 24 24 7 8 8 19 20 29 20 29 29 118.7205 109.8544 109.4089 106.2461 108.5932 102.8204 127.1255 119.0794 113.9571 116.996 114.487 111.976 117.1769 119.4507 113.2978 119.5085 119.8313 120.6598 120.1046 120.1535 119.7419 120.127 120.3845 119.4872 122.7687 115.7447 121.335 118.917 120.4731 120.6099 118.8551 120.6256 120.5191 118.3966 125.9165 115.6856 107.0862 107.4334 113.6336 110.9645 108.8908 108.8389 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 9 10 9 10 19 20 19 20 18 18 18 18 21 4 21 4 -1 -1 -2 -2 180.1488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0999 179.085 180.9951 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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2 3 11 2 2 3 3 4 4 1 1 14 6 6 5 5 5 25 25 26 26 27 27 28 28 1 1 13 13 1 1 12 12 11 11 21 21 11 11 22 22 5 5 16 16 5 5 15 15 1 1 1 1 1 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 4 4 11 11 11 11 11 11 17 17 6 14 14 18 18 18 17 17 17 17 17 17 17 17 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 12 13 12 13 12 13 7 8 18 15 16 19 20 29 4 8 4 8 4 7 4 7 15 21 15 21 16 22 16 22 14 23 14 23 14 24 14 24 12 23 12 23 13 24 13 24 -112.6127 16.9839 130.995 133.9264 -45.8302 2.9254 -176.8313 -109.3632 70.8802 -171.9474 8.4942 -179.2287 43.5801 -140.8458 123.4188 -117.3159 3.1386 -143.5419 36.0613 -9.633 169.9701 -18.2496 162.1815 -161.4242 19.0068 179.9275 -0.1152 -0.3179 179.6394 179.7444 0.1663 -0.0094 -179.5875 0.348 -179.5734 -179.6095 0.4691 0.2939 -179.5161 179.8759 0.0658 175.2728 -4.8059 -0.0593 179.8619 -175.9042 3.9061 -0.2611 179.5492 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|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-06 134 174 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 29 29 29 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= 10153 NPrTT= 52449 LenC2= 8156 LenP2D= 25759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.45D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00237 0.00429 0.00702 0.01203 0.01571 0.01724 0.01778 0.01856 0.01952 0.02036 0.02069 0.02081 0.02099 0.02122 0.02130 0.02140 0.02641 0.05734 0.06305 0.06860 0.07152 0.07351 0.08611 0.10985 0.11854 0.12955 0.13637 0.15482 0.15522 0.15790 0.15901 0.15934 0.16006 0.16023 0.16044 0.16082 0.17467 0.17879 0.19151 0.21519 0.22173 0.23298 0.23906 0.24241 0.24522 0.24889 0.25322 0.25586 0.27091 0.27263 0.28261 0.30515 0.30860 0.33618 0.33866 0.34112 0.34705 0.34715 0.36093 0.36270 0.40788 0.41346 0.41852 0.42480 0.43341 0.44070 0.44644 0.45178 0.45307 0.45709 0.45993 0.46080 0.47498 0.53077 0.63210 0.78487 0.88850 0.90398 1.25482 1.32566 RFO step: Lambda=-5.51063467D-07. 1 2 3 0.00187442 0.00000189 0.00000000 0.00000137 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3.07464 3.13309 3.48054 3.56339 2.56997 2.44856 2.71937 2.91034 2.61375 1.92418 1.92407 2.59642 1.95597 1.92330 2.25121 2.25135 2.66020 2.65064 2.65647 2.06812 2.66520 2.06781 2.69123 2.68010 2.06700 2.06755 2.79357 2.79441 2.09985 2.07694 1.95222 1.87038 1.93901 1.86621 1.72012 2.00267 2.00790 1.90628 2.11251 2.04468 2.07792 2.05529 2.10905 2.10649 2.06760 2.04905 2.16609 2.06126 2.09677 2.12492 2.05076 2.09908 2.13319 2.17177 1.99702 2.11437 2.08131 2.11682 2.08506 2.09237 2.11944 2.07137 2.00981 2.22012 2.05294 1.89501 1.89235 1.90954 1.95015 1.90943 1.90696 3.12788 3.11691 3.10970 3.16296 -1.68876 0.67809 2.63178 2.73501 -0.37610 0.48988 -2.62123 -1.52128 1.65080 2.89289 -0.27641 3.13877 0.02476 -3.12508 2.10787 -2.05330 0.02500 2.65091 -0.46577 -0.15943 3.00708 -0.11416 2.99912 2.86036 -0.30954 -3.12550 -0.00682 -0.01659 3.10209 3.12598 0.00332 0.01676 -3.10591 0.00063 -3.14140 -3.11765 0.02349 -0.00105 3.13849 3.12122 -0.02242 -3.13609 0.00594 0.01427 -3.12688 3.13544 -0.00416 -0.01410 3.12948 -0.00019 0.00044 -0.00021 0.00002 -0.00004 0.00002 -0.00001 -0.00004 -0.00003 0.00002 0.00000 -0.00002 0.00005 0.00002 -0.00008 -0.00011 -0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00005 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00006 -0.00007 0.00000 0.00008 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00003 -0.00004 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00007 0.00007 0.00000 0.00005 -0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00003 -0.00003 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00033 0.00034 -0.00068 -0.00016 0.00015 0.00020 -0.00016 -0.00015 0.00007 -0.00003 -0.00002 -0.00011 0.00008 -0.00001 -0.00007 -0.00006 -0.00002 -0.00001 -0.00008 0.00002 -0.00002 0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00008 0.00005 0.00010 -0.00007 -0.00016 0.00007 0.00010 -0.00025 0.00038 0.00026 -0.00008 -0.00007 -0.00014 -0.00002 -0.00007 0.00000 -0.00017 -0.00003 0.00014 -0.00009 -0.00006 0.00006 0.00003 -0.00009 0.00001 0.00000 -0.00001 0.00026 -0.00019 -0.00007 0.00001 0.00001 -0.00002 0.00004 -0.00006 0.00003 -0.00011 0.00010 0.00001 0.00004 0.00001 0.00009 -0.00022 0.00006 0.00002 -0.00018 0.00005 0.00027 -0.00117 -0.00099 -0.00114 -0.00120 -0.00024 0.00000 -0.00005 0.00020 -0.00023 0.00001 -0.00003 0.00034 0.00033 0.00164 0.00142 -0.00046 -0.00069 -0.00061 -0.00020 -0.00053 0.00057 0.00024 0.00073 0.00111 -0.00060 -0.00022 0.00012 0.00010 -0.00015 -0.00016 -0.00016 -0.00032 0.00009 -0.00006 0.00004 -0.00005 0.00005 -0.00003 0.00007 0.00012 0.00022 0.00028 -0.00012 -0.00004 0.00011 0.00020 0.00004 -0.00001 -0.00017 -0.00022 -0.00023 0.00037 -0.00032 -0.00003 -0.00007 0.00010 0.00002 -0.00008 0.00001 0.00005 0.00002 -0.00001 0.00006 0.00002 -0.00001 -0.00002 -0.00003 0.00002 0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00006 0.00000 0.00001 0.00009 -0.00001 -0.00005 0.00008 -0.00013 0.00012 0.00017 -0.00029 0.00002 0.00001 0.00019 0.00012 -0.00026 -0.00019 -0.00018 -0.00014 -0.00014 0.00005 -0.00015 0.00011 0.00004 -0.00002 -0.00009 0.00011 -0.00004 0.00013 -0.00010 0.00000 0.00004 -0.00004 0.00002 -0.00003 0.00001 0.00003 0.00003 -0.00006 0.00002 0.00004 -0.00008 0.00000 0.00005 0.00002 0.00001 -0.00005 -0.00003 -0.00003 -0.00041 0.00032 0.00120 0.00042 0.00058 0.00031 -0.00257 -0.00258 -0.00257 -0.00257 -0.00267 -0.00267 0.00055 -0.00050 0.00008 0.00087 0.00081 0.00027 0.00031 0.00032 -0.00256 -0.00162 -0.00043 0.00051 0.00110 0.00003 -0.00043 -0.00150 -0.00016 -0.00021 -0.00016 -0.00021 0.00002 0.00021 0.00002 0.00021 0.00011 0.00009 0.00016 0.00015 0.00016 0.00008 -0.00003 -0.00012 0.00001 0.00002 0.00007 0.00008 -0.00015 -0.00007 -0.00021 -0.00012 -0.00056 0.00071 -0.00099 -0.00019 0.00008 0.00031 -0.00014 -0.00023 0.00008 0.00001 0.00000 -0.00011 0.00014 0.00001 -0.00008 -0.00009 -0.00005 0.00001 -0.00004 0.00001 -0.00002 -0.00001 0.00002 0.00008 -0.00001 -0.00001 0.00001 0.00004 0.00004 0.00002 -0.00029 0.00019 0.00027 -0.00054 0.00040 0.00027 0.00011 0.00005 -0.00040 -0.00021 -0.00025 -0.00014 -0.00031 0.00002 -0.00001 0.00002 -0.00002 0.00004 -0.00006 0.00002 -0.00002 0.00013 -0.00010 0.00026 -0.00015 -0.00011 0.00004 -0.00002 -0.00002 0.00007 -0.00003 -0.00004 -0.00008 0.00014 -0.00007 0.00005 0.00006 0.00011 -0.00021 0.00001 -0.00001 -0.00021 -0.00036 0.00059 0.00003 -0.00057 -0.00056 -0.00089 -0.00281 -0.00257 -0.00261 -0.00237 -0.00290 -0.00266 0.00052 -0.00016 0.00042 0.00251 0.00223 -0.00019 -0.00038 -0.00029 -0.00276 -0.00215 0.00013 0.00074 0.00183 0.00113 -0.00103 -0.00172 -0.00004 -0.00011 -0.00030 -0.00037 -0.00014 -0.00010 0.00011 0.00015 0.00015 0.00005 0.00022 0.00012 0.00023 0.00020 0.00019 0.00016 -0.00012 -0.00001 0.00018 0.00028 -0.00011 -0.00008 -0.00038 -0.00035 3.07408 3.13380 3.47955 3.56320 2.57006 2.44887 2.71922 2.91010 2.61384 1.92419 1.92407 2.59631 1.95612 1.92331 2.25113 2.25127 2.66015 2.65064 2.65643 2.06814 2.66517 2.06779 2.69125 2.68018 2.06699 2.06755 2.79358 2.79445 2.09989 2.07695 1.95194 1.87057 1.93928 1.86567 1.72052 2.00294 2.00801 1.90633 2.11211 2.04447 2.07767 2.05515 2.10875 2.10651 2.06759 2.04907 2.16607 2.06130 2.09671 2.12494 2.05073 2.09921 2.13309 2.17203 1.99687 2.11426 2.08135 2.11680 2.08504 2.09245 2.11941 2.07133 2.00973 2.22026 2.05287 1.89506 1.89241 1.90965 1.94994 1.90944 1.90695 3.12767 3.11655 3.11029 3.16299 -1.68934 0.67753 2.63089 2.73220 -0.37867 0.48727 -2.62360 -1.52418 1.64814 2.89342 -0.27657 3.13919 0.02727 -3.12285 2.10768 -2.05368 0.02471 2.64815 -0.46792 -0.15929 3.00782 -0.11233 3.00026 2.85934 -0.31126 -3.12554 -0.00693 -0.01690 3.10171 3.12584 0.00321 0.01687 -3.10576 0.00078 -3.14136 -3.11744 0.02361 -0.00083 3.13869 3.12141 -0.02226 -3.13621 0.00592 0.01446 -3.12660 3.13533 -0.00424 -0.01448 3.12914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000437 0.000053 0.007676 0.001875 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.319640e-07 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 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 5 5 6 7 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 16 18 18 18 2 3 4 11 17 6 14 18 17 25 26 17 27 28 19 20 12 13 15 21 16 22 15 16 23 24 19 20 29 1.627 1.658 1.8418 1.8857 1.36 1.2957 1.439 1.5401 1.3831 1.0182 1.0182 1.374 1.0351 1.0178 1.1913 1.1914 1.4077 1.4027 1.4057 1.0944 1.4104 1.0942 1.4241 1.4182 1.0938 1.0941 1.4783 1.4787 1.1112 -DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-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 = 0.0|-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 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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 6 5 17 17 25 17 17 27 1 1 12 11 11 15 11 11 16 5 5 15 12 12 14 13 13 14 4 4 7 6 6 6 19 19 20 1 1 1 1 1 1 4 5 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 4 11 4 11 11 17 14 18 25 26 26 27 28 28 12 13 13 15 21 21 16 22 22 15 16 16 14 23 23 14 24 24 7 8 8 19 20 29 20 29 29 118.9997 111.8542 107.1648 111.0969 106.926 98.5558 114.7444 115.044 109.2219 121.0379 117.1515 119.0561 117.7596 120.8398 120.6931 118.4649 117.4022 124.1079 118.1018 120.1361 121.7487 117.4996 120.2684 122.2227 124.4332 114.4206 121.1445 119.2505 121.2846 119.4649 119.8842 121.4351 118.6806 115.1539 127.2034 117.6248 108.5762 108.4235 109.4087 111.7354 109.4023 109.2605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 A43 A44 A45 9 10 9 19 20 19 18 18 18 21 4 21 -1 -1 -2 179.2146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 178.5857 178.1725 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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 3 11 2 2 3 3 4 4 1 1 14 6 6 5 5 5 25 25 26 26 27 27 28 28 1 1 13 13 1 1 12 12 11 11 21 21 11 11 22 22 5 5 16 16 5 5 15 1 1 1 1 1 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 4 4 11 11 11 11 11 11 17 17 6 14 14 18 18 18 17 17 17 17 17 17 17 17 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 17 17 17 12 13 12 13 12 13 7 8 18 15 16 19 20 29 4 8 4 8 4 7 4 7 15 21 15 21 16 22 16 22 14 23 14 23 14 24 14 24 12 23 12 23 13 24 13 -96.7591 38.8518 150.7901 156.7045 -21.549 28.0679 -150.1856 -87.1627 94.5839 165.7507 -15.8369 179.8385 1.4187 -179.0539 120.7718 -117.6454 1.4324 151.8859 -26.6869 -9.1344 172.2928 -6.5409 171.8372 163.8868 -17.7351 -179.078 -0.3908 -0.9508 177.7364 179.1057 0.19 0.9601 -177.9555 0.0364 -179.9892 -178.6285 1.346 -0.0604 179.8224 178.8326 -1.2846 -179.6849 0.3402 0.8178 -179.1571 179.6475 -0.2385 -0.808 -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|-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 0 0 0 0 0 0 0 0 0 0 282.21769999999987 AuxInfo=1/0/N:15,16,12,13,19,20,14,18,11,17,9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(11,12)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,9.3,10.3,11.1,12.1,15.2,16.2,17.2,18.1,19.1/rA:29SO1O1N2N2N2NNN1N1C3C3C3C3C3C3C3CC2C2HHHHHHHHH/rB:s1;s1;s1;;s5;;;;;s1;s11;s11;s5;s12s14;s13s14;s4s7s8;s6;s9s18;s10s18;s12;s13;s15;s16;s7;s7;s8;s8;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.441184 0.000000 1.468329 2.503350 0.000000 1.690820 2.567314 2.530610 0.000000 5.957689 6.552153 6.589579 6.562182 0.000000 6.716057 7.483175 7.184971 7.207508 1.243838 0.000000 3.973369 4.793476 4.326389 2.351201 8.192002 8.617624 0.000000 3.174950 4.033186 2.765248 2.426851 8.447599 8.912512 2.394309 0.000000 9.540694 10.313731 9.682182 10.251400 4.298222 3.392885 11.658170 11.634914 0.000000 9.556538 10.342769 10.152472 9.621446 4.243431 3.399895 10.507274 11.375811 4.333623 0.000000 1.737539 2.600063 2.608059 2.679871 4.220718 4.999830 4.818806 4.521868 7.900973 7.902715 0.000000 2.713377 3.749131 2.899966 3.656601 3.760830 4.298440 5.528714 5.015350 6.880205 7.396346 1.397129 0.000000 2.718186 3.082054 3.897694 3.280765 3.703689 4.671300 5.305137 5.506244 7.812051 7.317666 1.397648 2.428354 0.000000 4.514821 5.176072 5.171445 5.162640 1.447330 2.322027 6.905240 7.039780 5.403831 5.372714 2.777288 2.413122 2.413409 0.000000 4.016004 4.918386 4.294614 4.816236 2.503655 2.936731 6.548711 6.308025 5.531458 6.150146 2.421274 1.397245 2.810692 1.404598 0.000000 4.019518 4.425060 5.028668 4.537491 2.416347 3.465390 6.363572 6.710701 6.663875 6.057665 2.421986 2.811405 1.397233 1.405835 2.450112 0.000000 2.697878 3.589239 2.940460 1.316389 7.605101 8.119137 1.420225 1.407941 11.070531 10.405887 3.814058 4.537256 4.541855 6.222959 5.723843 5.730579 0.000000 8.169577 8.850177 8.666862 8.669047 2.317118 1.514092 10.051989 10.421806 2.621240 2.621150 6.438813 5.771818 5.981750 3.684925 4.393735 4.669242 9.601606 0.000000 8.867928 9.610200 9.156215 9.497017 3.320326 2.398939 10.899706 11.038398 1.152973 3.437357 7.176612 6.281943 6.945127 4.542893 4.891577 5.725345 10.365775 1.468343 0.000000 8.877195 9.627425 9.436038 9.121300 3.280643 2.404232 10.225113 10.886204 3.437251 1.152972 7.177445 6.601005 6.637494 4.522055 5.287709 5.335957 9.973597 1.468262 2.419618 0.000000 2.860580 4.016139 2.464741 3.849330 4.660182 5.035311 5.565045 4.652919 7.270908 8.132877 2.168113 1.098551 3.422902 3.411539 2.163808 3.909928 4.479918 6.494405 6.815430 7.338849 0.000000 2.871956 2.833585 4.264469 3.192998 4.573762 5.592123 5.166206 5.558538 8.786301 8.001050 2.169227 3.422347 1.096366 3.408380 3.907049 2.159247 4.492036 6.820359 7.875325 7.393152 4.328015 0.000000 4.878847 5.846719 4.898825 5.682553 2.759074 2.780163 7.270831 6.910347 4.796914 5.992150 3.412997 2.165494 3.901858 2.173569 1.091179 3.438363 6.460897 4.138356 4.325960 5.090261 2.495652 4.998219 0.000000 4.885026 5.100640 6.010486 5.264693 2.615051 3.703855 6.979940 7.556018 6.886952 5.825376 3.414472 3.902327 2.166913 2.173539 3.437337 1.090959 6.476191 4.640503 5.862052 5.179627 5.000845 2.492707 4.337928 0.000000 4.742056 5.441308 4.973435 3.180750 9.204371 9.622987 1.012936 2.602780 12.638428 11.462926 5.751369 6.462745 6.259231 7.911503 7.524963 7.353382 2.085454 11.057078 11.893967 11.208918 6.421475 6.055344 8.225443 7.952177 0.000000 4.173578 4.875673 4.822280 2.485724 7.894280 8.359317 1.019746 3.287559 11.527749 10.058058 4.796711 5.631512 5.011179 6.673708 6.524953 5.997433 2.063370 9.738215 10.695022 9.831782 5.859678 4.754097 7.321330 6.480297 1.684937 0.000000 2.822304 3.712281 1.999808 2.675312 8.174872 8.652439 3.310606 1.034871 11.213580 11.331714 4.201459 4.548907 5.351234 6.757191 5.896521 6.542381 2.093856 10.164579 10.683456 10.752473 4.038974 5.523513 6.437607 7.463820 3.626116 4.129357 0.000000 4.139780 5.042932 3.601103 3.294533 9.133420 9.497268 2.575740 1.010237 12.137639 11.831845 5.375304 5.732750 6.372712 7.760390 6.971454 7.513931 2.097987 11.003218 11.575877 11.397344 5.283634 6.463086 7.482380 8.365027 2.511984 3.581585 1.708368 0.000000 8.422523 8.930675 9.034426 9.007913 2.479008 2.231553 10.534607 10.904633 3.173779 3.172539 6.688764 6.175348 6.065562 3.924550 4.838887 4.696322 10.040555 1.141099 2.131453 2.130710 6.983638 6.805478 4.737179 4.472749 11.546274 10.166930 10.634396 11.558850 0.000000 0.7255372 0.1088845 0.1050020 -14.05038 -14.05038 -14.03962 -14.03371 -13.99648 -10.04958 -10.04462 -9.98409 -9.98282 -9.98278 -9.96278 -9.95170 -9.95126 -9.95009 -9.94981 -7.93927 -5.95883 -5.95662 -5.95483 -1.09589 -1.02875 -0.96877 -0.92212 -0.89691 -0.88705 -0.84449 -0.82919 -0.82357 -0.80731 -0.75863 -0.72697 -0.69170 -0.63935 -0.60050 -0.59048 -0.56884 -0.55800 -0.54076 -0.52201 -0.51183 -0.50303 -0.47961 -0.46779 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0.80364 0.80758 0.82353 0.82650 0.85298 0.87057 0.88865 0.89452 0.90094 0.92425 0.93518 0.94109 0.96122 0.97261 0.99358 1.00769 1.01633 1.02701 1.03410 1.05133 1.15028 1.16953 1.21228 1.22920 1.26094 1.27866 1.31692 1.32352 1.34158 1.39931 1.41216 1.44311 1.50393 1.64338 5.07331 5.10589 5.19071 7.40966 22.25066 22.31546 22.36056 22.50238 22.53522 22.54572 22.57029 22.60338 22.67616 22.75232 31.32498 31.39045 31.45304 31.45786 31.45808 31.51563 31.52075 41.51663 41.53330 191.67715 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.33867 -18.75380 -18.75099 -14.10526 -14.09983 -14.05038 -14.05038 -14.03962 -14.03371 -13.99648 -10.04958 -10.04462 -9.98409 -9.98282 -9.98278 -9.96278 -9.95170 -9.95126 -9.95009 -9.94981 -7.93927 -5.95883 -5.95662 -5.95483 -1.09589 -1.02875 -0.96877 -0.92212 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3.938126 2.189911 2.167463 3.453775 1.094102 6.983795 4.693984 5.680518 5.623465 5.031858 2.564528 4.341057 0.000000 4.800456 5.643668 5.108469 3.217492 9.455707 9.942438 1.018231 2.612160 13.217066 11.777616 5.953352 6.330978 6.797983 8.175522 7.482983 7.881716 2.098135 11.356003 12.355637 11.530421 5.981196 6.819959 8.028284 8.677446 0.000000 4.243585 4.890832 5.102932 2.453282 8.420802 9.057256 1.018171 3.265430 12.445699 10.856828 5.134781 5.745188 5.682970 7.196708 6.773952 6.721596 2.057925 10.395353 11.505751 10.587338 5.702557 5.593113 7.463471 7.385315 1.755129 0.000000 2.623559 3.653993 1.889395 2.685986 8.208909 8.674220 3.286304 1.035057 11.504336 11.321440 4.186938 4.493315 5.366304 6.789512 5.887891 6.577258 2.069756 10.205803 10.872420 10.767920 3.917017 5.516448 6.447201 7.532812 3.609119 4.110662 0.000000 3.997953 4.757822 3.651840 3.338165 9.609856 10.094087 2.581089 1.017765 13.078389 12.485367 5.613365 5.998102 6.668413 8.205273 7.357975 7.913758 2.087429 11.607659 12.380801 12.041552 5.452096 6.679134 7.910749 8.808760 2.507617 3.572073 1.783992 0.000000 8.419117 8.955887 9.101599 8.906748 2.342677 2.178066 10.866395 10.914126 3.207383 3.206420 6.537019 6.088018 5.930119 3.781358 4.749810 4.536988 10.161346 1.111192 2.124025 2.122607 6.933542 6.686927 4.665995 4.265592 11.629472 10.534161 10.537947 11.921548 0.000000 0.7469948 0.1032091 0.0988960 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= 211 211 211 211 211 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 10153 NPrTT= 52449 LenC2= 8044 LenP2D= 25307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.38D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 211 211 211 211 211 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1316.04569269697 -1315.31459557401 0.731097122956 -1316.07237259902 -0.757777025005 -1316.50580368558 -0.433431086557 -1316.58243659727 -0.076632911696 -1316.62671815667 -0.044281559395 -1316.63593411582 -0.009215959154 -1316.63921635562 -0.003282239802 -1316.63950394142 -0.000287585793 -1316.63953474424 -0.000030802827 -1316.63954032406 -0.000005579822 -1316.63946994391 0.000070380157 -1316.63946836207 0.000001581841 -1316.63947059118 -0.000002229118 -1316.63947055653 0.000000034656 -1316.63947064912 -0.000000092596 -1316.63947065877 -0.000000009652 -1316.63947065937 -0.000000000595 -1316.63947065940 -0.000000000033 -1316.63947065943 -0.000000000022 -1316.63947066 20 1.313220311191e+03 -6.141369392811e+03 1.985218565973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 402653184 MDV= 73478911 LenX= 73478911 LenY= 73427394 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43278653e+00 1.15151180e+00 -5.37584171e-01 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 16 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.038880468 0.107516057 -0.010213571 0.051189721 -0.135022572 -0.125288058 0.042650655 -0.022466324 0.166448497 -0.003168676 0.043996655 -0.036787522 0.021348773 -0.030338070 -0.041683142 -0.005261921 0.030662059 0.038847945 -0.001688228 -0.020871582 -0.001838245 -0.014538798 -0.000967489 -0.002127424 -0.035341504 -0.023395367 0.076025338 -0.025998243 0.078541064 -0.027141551 -0.051483284 0.007954265 -0.000288096 0.005649940 0.000511518 0.016564745 0.004857005 0.000490627 -0.016865736 -0.018558532 0.002680722 0.001556828 -0.003294991 0.001919576 0.005535475 0.000405626 -0.003492686 -0.004235289 0.016733681 0.007687823 0.016019049 -0.009973857 -0.013718149 -0.012982968 0.030709670 0.020606951 -0.070494680 0.022676212 -0.072708332 0.023924560 0.000834299 -0.000085242 -0.002991586 0.000658285 -0.000063257 0.001578359 -0.002219477 -0.000266048 0.001049106 -0.002180587 -0.000633932 -0.000615565 0.009498739 0.004096569 0.006475003 -0.007521293 -0.001857145 0.000577943 -0.001080853 -0.001425897 -0.011120369 0.005757249 0.011028408 0.000176798 0.008220859 0.009619800 0.009894154 0.166448497 0.037562643 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1316.73223637881 -1316.73228524274 -0.000048863932 -1316.73228474505 0.000000497688 -1316.73228547001 -0.000000724960 -1316.73228576833 -0.000000298317 -1316.73228578592 -0.000000017589 -1316.73228578669 -0.000000000770 -1316.73228578707 -0.000000000382 -1316.73228578717 -0.000000000104 -1316.73228578719 -0.000000000014 -1316.73228579 10 1.311421823760e+03 -6.058659147477e+03 1.945517909257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 402653184 MDV= 73478911 LenX= 73478911 LenY= 73427394 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.305632 -18.768826 -18.768244 -14.096807 -14.094608 -14.052296 -14.051833 -14.050571 -14.040729 -14.023529 -10.050875 -10.038033 -9.984630 -9.984070 -9.982055 -9.980503 -9.955820 -9.954980 -9.954235 -9.952560 -7.896476 -5.915995 -5.915040 -5.913656 -0.998865 -0.978835 -0.931015 -0.880080 -0.877662 -0.867057 -0.835510 -0.834146 -0.809743 -0.795322 -0.740225 -0.725734 -0.677390 -0.628745 -0.598726 -0.585758 -0.561287 -0.556748 -0.538100 -0.518851 -0.512420 -0.498591 -0.481506 -0.464251 -0.457080 -0.451806 -0.433818 -0.422481 -0.412331 -0.407672 -0.395709 -0.383244 -0.368769 -0.361054 -0.350869 -0.344444 -0.336481 -0.334853 -0.330980 -0.320874 -0.320304 -0.298107 -0.275365 -0.272744 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74107 1.22732 0.97840 1.00454 1.14342 0.61295 1.79792 1.79605 1.79604 0.20959 0.20952 0.20835 0.70450 0.68468 0.69597 0.55105 0.44471 0.32233 1.13287 0.85889 0.98124 1.01407 1.21133 1.02270 1.02418 0.48974 0.38088 0.39473 1.13282 0.85899 0.97168 1.01583 1.20949 1.22850 0.83261 0.50513 0.51282 0.30314 1.16017 0.82990 0.90282 0.88903 0.97498 0.79202 1.03113 0.25734 0.17809 0.38034 1.16002 0.82990 0.91372 0.83529 0.96614 0.80423 1.05724 0.11940 0.23094 0.15131 1.16021 0.82983 0.91966 0.92747 0.87684 0.84472 1.03873 0.06370 0.24062 0.18530 1.15908 0.83137 0.82412 0.72442 1.11078 1.00648 1.03315 0.39789 0.25048 0.27852 1.15907 0.83138 0.82154 0.72596 1.00078 1.10728 1.04749 0.23149 0.40788 0.30469 1.16051 0.82953 0.96253 0.76107 0.86116 0.90060 0.92380 0.19560 0.19178 0.18292 1.16051 0.82953 0.96233 0.76084 0.82698 1.04136 0.81771 0.20335 0.15901 0.20926 1.17449 0.81385 0.75741 0.57055 0.79632 0.82676 0.93238 -0.05671 0.19537 0.00723 1.17439 0.81404 0.75624 0.54881 0.92214 0.76725 0.92400 -0.01775 0.18915 0.12694 1.17438 0.81406 0.75674 0.54705 0.92363 0.77710 0.91549 0.00134 0.19972 0.11512 1.17441 0.81404 0.77283 0.35602 0.82829 0.82526 0.92415 0.01687 0.17738 -0.04670 1.17439 0.81406 0.75707 0.54978 0.92425 0.76663 0.91756 0.01844 0.20418 0.12780 1.17442 0.81402 0.76013 0.55962 0.92463 0.75837 0.91563 0.04770 0.20451 0.14938 1.17453 0.81462 0.79644 0.13932 0.84895 0.83173 0.82239 0.06236 0.02068 0.12381 1.17432 0.81398 0.74104 0.62965 0.82489 0.86069 0.95055 -0.01668 0.05126 0.11700 1.17460 0.81392 0.78448 0.30725 0.82833 0.83954 0.85299 0.19419 0.17940 0.14891 1.17460 0.81392 0.78485 0.30614 0.81057 0.91855 0.79105 0.21033 0.08955 0.22260 0.50585 0.20994 0.50454 0.19961 0.50722 0.20491 0.50922 0.22183 0.49019 0.18852 0.48484 0.16510 0.45922 0.14295 0.49096 0.18758 0.49320 0.19894 Mulliken charges: 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 S O O N N N N N N N C C C C C C C C C C H H H H H H H H H 0.871591 -0.510627 -0.571014 -0.395825 -0.068198 -0.087075 -0.616303 -0.637555 0.030496 0.029105 -0.017675 -0.205209 -0.224635 0.157449 -0.254165 -0.308409 0.365170 -0.146698 -0.123619 -0.122165 0.284204 0.295852 0.287863 0.268948 0.321292 0.350056 0.397829 0.321460 0.307856 0.00000 2.41928109e+00 1.71007833e+00 -7.73810303e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1492 4.3466 -1.9668 7.7829 -117.0286 -130.7464 -124.5106 40.1212 20.0267 3.9256 7.0666 -6.6512 -0.4154 40.1212 20.0267 3.9256 369.7497 67.9983 -38.7924 65.6387 176.8013 -48.8439 -17.7299 29.0549 -24.0910 -34.4342 -10823.3797 -1223.9821 -748.3116 1179.6036 1282.6292 354.9989 -24.6714 419.9627 41.4400 -2280.7421 -2270.0190 -334.9128 100.0403 136.4505 -12.2513 0 -1316.7322858 9.434E-9 9.526E-5 5.2538598,-4.9450282,-0.3088316,29.8290973,14.8893287,2.918565 C01 [X(C10H9N7O2S1)] 2.4192811 1.7100783 -0.7738103 @ 0.000045593 0.000194681 -0.000607276 -0.000046715 0.000124121 0.000129718 0.000061005 -0.000090127 0.000424064 -0.000011265 -0.000188029 0.000069661 0.000028556 -0.000009504 -0.000007366 -0.000055003 -0.000003963 0.000014141 -0.000004593 -0.000047469 -0.000010581 0.000026333 0.000086216 -0.000001122 0.000036577 0.000073498 -0.000034057 0.000041876 -0.000098943 -0.000028532 -0.000083477 -0.000009200 0.000006420 0.000060143 -0.000006314 0.000021105 0.000070785 0.000010920 -0.000012042 -0.000049772 0.000020014 0.000033114 -0.000023523 -0.000005535 -0.000020636 0.000020963 -0.000015158 -0.000028999 -0.000014067 -0.000032976 -0.000031291 0.000051571 0.000069978 -0.000057985 -0.000038054 -0.000127427 0.000034480 -0.000050575 0.000093231 0.000065522 -0.000002129 -0.000011524 -0.000004550 -0.000016896 -0.000000920 -0.000001869 -0.000000019 0.000000266 0.000002717 -0.000012195 0.000000083 0.000006284 -0.000014071 0.000024699 0.000021263 -0.000003511 0.000005812 -0.000002352 -0.000037120 -0.000054362 -0.000006176 0.000021279 0.000002386 -0.000014729 -0.000001696 -0.000004454 0.000041075 282.21769999999987 AuxInfo=1/0/N:15,16,12,13,19,20,14,18,11,17,9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(11,12)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,9.3,10.3,11.1,12.1,15.2,16.2,17.2,18.1,19.1/rA:29SO1O1N2N2N2NNN1N1C3C3C3C3C3C3C3CC2C2HHHHHHHHH/rB:s1;s1;s1;;s5;;;;;s1;s11;s11;s5;s12s14;s13s14;s4s7s8;s6;s9s18;s10s18;s12;s13;s15;s16;s7;s7;s8;s8;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000281343 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H9N7O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.21769999999987 0 1 AuxInfo=1/0/N:15,16,12,13,19,20,14,18,11,17,9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(11,12)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,9.3,10.3,11.1,12.1,15.2,16.2,17.2,18.1,19.1/rA:29SO1O1N2N2N2NNN1N1C3C3C3C3C3C3C3CC2C2HHHHHHHHH/rB:s1;s1;s1;;s5;;;;;s1;s11;s11;s5;s12s14;s13s14;s4s7s8;s6;s9s18;s10s18;s12;s13;s15;s16;s7;s7;s8;s8;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18285.inp" -scrdir="/scratch/" chk=000281343-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 000281343 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 32 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000606 0.000107 0.057146 0.019547 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.299322e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1484.9871036928 226 528 226 75 75 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.21769999999987 AuxInfo=1/0/N:15,16,12,13,19,20,14,18,11,17,9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(11,12)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,9.3,10.3,11.1,12.1,15.2,16.2,17.2,18.1,19.1/rA:29SO1O1N2N2N2NNN1N1C3C3C3C3C3C3C3CC2C2HHHHHHHHH/rB:s1;s1;s1;;s5;;;;;s1;s11;s11;s5;s12s14;s13s14;s4s7s8;s6;s9s18;s10s18;s12;s13;s15;s16;s7;s7;s8;s8;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627029 0.000000 1.657959 2.830481 0.000000 1.841824 2.875858 2.887811 0.000000 6.084518 6.707696 6.782326 6.631370 0.000000 6.809607 7.629049 7.274509 7.304600 1.295723 0.000000 3.977042 4.747807 4.540064 2.315525 8.674138 9.249464 0.000000 3.040552 3.979364 2.776798 2.448866 8.597958 9.095090 2.358644 0.000000 9.735319 10.431793 9.908125 10.533050 4.344518 3.473587 12.553721 12.088131 0.000000 9.689884 10.613200 10.230863 9.690370 4.306941 3.469858 11.211127 11.549545 4.460950 0.000000 1.885664 2.830871 2.850430 2.825144 4.199878 4.949794 5.113481 4.602108 7.951201 7.898496 0.000000 2.840380 4.087076 3.133784 3.554999 3.791882 4.194727 5.637490 4.991399 7.125090 7.114040 1.407719 0.000000 2.820949 3.071597 4.071569 3.619360 3.713857 4.751840 5.867889 5.686620 7.741866 7.667483 1.402657 2.482657 0.000000 4.650231 5.351302 5.371553 5.264431 1.439028 2.308312 7.378940 7.190260 5.450539 5.411945 2.764709 2.441460 2.448221 0.000000 4.148376 5.210137 4.507075 4.756444 2.533098 2.792948 6.791316 6.354850 5.803527 5.807907 2.412894 1.405743 2.857574 1.424138 0.000000 4.134270 4.460269 5.200915 4.804025 2.402035 3.563980 6.983759 6.913709 6.537087 6.464992 2.404882 2.844620 1.410362 1.418247 2.475650 0.000000 2.709009 3.653156 3.160634 1.359971 7.883908 8.464263 1.383138 1.373968 11.649313 10.754225 4.033318 4.574831 4.944510 6.512674 5.845986 6.139184 0.000000 8.277648 8.995161 8.794819 8.743599 2.316187 1.540085 10.656578 10.608888 2.669261 2.669773 6.399635 5.725038 6.027317 3.663836 4.327893 4.710677 9.929863 0.000000 9.028199 9.740478 9.344749 9.693374 3.340164 2.451074 11.676498 11.382955 1.191292 3.512745 7.189571 6.410767 6.915298 4.558750 5.033523 5.652729 10.842587 1.478291 0.000000 9.002497 9.848404 9.534948 9.199608 3.313984 2.449084 10.902334 11.073218 3.512403 1.191364 7.158725 6.405298 6.870528 4.534364 5.037529 5.607756 10.324002 1.478740 2.447666 0.000000 2.943155 4.405753 2.690751 3.574215 4.711842 4.908060 5.422123 4.489564 7.653244 7.678354 2.174014 1.094404 3.459669 3.448338 2.189265 3.938139 4.312394 6.446546 7.023563 7.039969 0.000000 2.914701 2.594818 4.369259 3.687458 4.599443 5.725076 5.835215 5.759380 8.635569 8.555545 2.170730 3.461307 1.094235 3.455091 3.950979 2.198238 4.977122 6.908681 7.813493 7.765786 4.341095 0.000000 5.024098 6.195746 5.127635 5.550300 2.785763 2.512262 7.433183 6.938368 5.259055 5.312958 3.419092 2.183908 3.951055 2.181066 1.093807 3.458138 6.520800 4.009234 4.558487 4.594028 2.549711 5.044591 0.000000 5.010680 5.074926 6.179672 5.627702 2.562353 3.851144 7.745518 7.826581 6.588762 6.498300 3.413518 3.938127 2.189912 2.167462 3.453775 1.094102 6.983796 4.693984 5.680518 5.623465 5.031858 2.564528 4.341057 0.000000 4.800456 5.643667 5.108469 3.217492 9.455707 9.942438 1.018231 2.612160 13.217066 11.777616 5.953351 6.330977 6.797983 8.175522 7.482983 7.881716 2.098134 11.356003 12.355637 11.530421 5.981196 6.819960 8.028284 8.677446 0.000000 4.243585 4.890832 5.102932 2.453282 8.420802 9.057256 1.018171 3.265430 12.445699 10.856829 5.134781 5.745187 5.682970 7.196708 6.773952 6.721596 2.057925 10.395353 11.505751 10.587337 5.702557 5.593114 7.463470 7.385316 1.755128 0.000000 2.623559 3.653993 1.889394 2.685985 8.208910 8.674220 3.286305 1.035057 11.504336 11.321440 4.186937 4.493314 5.366303 6.789512 5.887891 6.577257 2.069755 10.205803 10.872419 10.767920 3.917016 5.516448 6.447201 7.532812 3.609119 4.110662 0.000000 3.997953 4.757821 3.651840 3.338165 9.609856 10.094087 2.581089 1.017764 13.078389 12.485367 5.613364 5.998101 6.668412 8.205273 7.357975 7.913758 2.087428 11.607659 12.380800 12.041552 5.452095 6.679134 7.910749 8.808760 2.507617 3.572072 1.783992 0.000000 8.419117 8.955887 9.101600 8.906748 2.342676 2.178067 10.866395 10.914127 3.207383 3.206420 6.537019 6.088019 5.930119 3.781358 4.749810 4.536988 10.161347 1.111193 2.124025 2.122608 6.933542 6.686926 4.665995 4.265592 11.629472 10.534161 10.537947 11.921548 0.000000 C10H9N7O2S 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 0 0 0 0 0 0 0 0 0 0 282.21769999999987 AuxInfo=1/0/N:15,16,12,13,19,20,14,18,11,17,9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(11,12)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,9.3,10.3,11.1,12.1,15.2,16.2,17.2,18.1,19.1/rA:29SO1O1N2N2N2NNN1N1C3C3C3C3C3C3C3CC2C2HHHHHHHHH/rB:s1;s1;s1;;s5;;;;;s1;s11;s11;s5;s12s14;s13s14;s4s7s8;s6;s9s18;s10s18;s12;s13;s15;s16;s7;s7;s8;s8;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7469948 0.1032091 0.0988960 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= 10153 NPrTT= 52449 LenC2= 8044 LenP2D= 25307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.38D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 211 211 211 211 211 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1316.10584274365 -1314.85516260517 1.250680138476 -1315.76617647373 -0.911013868555 -1313.25332476198 2.512851711749 -1316.62643655203 -3.373111790054 -1316.55458234293 0.071854209106 -1316.63663374865 -0.082051405725 -1316.72922281199 -0.092589063340 -1316.73080873772 -0.001585925722 -1316.73209506985 -0.001286332134 -1316.73215321896 -0.000058149111 -1316.73216366963 -0.000010450671 -1316.73216642791 -0.000002758278 -1316.73223083537 -0.000064407462 -1316.73223009070 0.000000744669 -1316.73223104698 -0.000000956279 -1316.73223106168 -0.000000014699 -1316.73223117696 -0.000000115283 -1316.73223118059 -0.000000003624 -1316.73223118064 -0.000000000055 -1316.73223118075 -0.000000000106 -1316.73223118072 0.000000000028 -1316.73223118 22 1.311422039571e+03 -6.058659496645e+03 1.945518122200e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023070. IVT= 174916 IEndB= 174916 NGot= 402653184 MDV= 73478543 LenX= 73478543 LenY= 73427026 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= 25651 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334857061. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.26D-14 1.11D-09 XBig12= 7.36D+02 1.45D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.26D-14 1.11D-09 XBig12= 2.53D+02 3.04D+00. 87 vectors produced by pass 2 Test12= 1.26D-14 1.11D-09 XBig12= 1.19D+00 1.42D-01. 87 vectors produced by pass 3 Test12= 1.26D-14 1.11D-09 XBig12= 1.54D-03 5.18D-03. 84 vectors produced by pass 4 Test12= 1.26D-14 1.11D-09 XBig12= 5.73D-07 1.02D-04. 20 vectors produced by pass 5 Test12= 1.26D-14 1.11D-09 XBig12= 8.78D-11 1.29D-06. 3 vectors produced by pass 6 Test12= 1.26D-14 1.11D-09 XBig12= 1.72D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 455 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.526 4.756 155.160 -2.885 4.357 149.354 510.535 -18.670 336.107 -23.484 22.702 372.685 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1694S 2018-03-23T17:42:58.000+01:00 -88.30562 -18.76882 -18.76824 -14.09681 -14.09460 -14.05229 -14.05183 -14.05057 -14.04073 -14.02352 -10.05087 -10.03803 -9.98463 -9.98407 -9.98205 -9.98050 -9.95582 -9.95498 -9.95423 -9.95256 -7.89647 -5.91599 -5.91503 -5.91365 -0.99886 -0.97883 -0.93101 -0.88008 -0.87766 -0.86706 -0.83551 -0.83415 -0.80974 -0.79532 -0.74022 -0.72573 -0.67739 -0.62874 -0.59872 -0.58576 -0.56129 -0.55675 -0.53810 -0.51885 -0.51242 -0.49859 -0.48150 -0.46425 -0.45708 -0.45180 -0.43382 -0.42248 -0.41233 -0.40767 -0.39571 -0.38324 -0.36877 -0.36105 -0.35087 -0.34444 -0.33648 -0.33485 -0.33098 -0.32087 -0.32030 -0.29810 -0.27536 -0.27275 -0.26213 -0.25825 -0.25114 -0.24534 -0.23746 -0.23251 -0.22545 -0.15614 -0.09209 -0.08163 -0.07738 -0.07007 -0.05670 -0.04314 -0.03269 -0.02231 -0.01745 -0.00716 0.02076 0.03027 0.04129 0.06593 0.07173 0.08049 0.09165 0.10264 0.11125 0.12201 0.12759 0.13218 0.13650 0.14255 0.14963 0.16127 0.18063 0.18087 0.19524 0.20629 0.21725 0.23756 0.24673 0.26047 0.26900 0.27244 0.27715 0.28731 0.29110 0.29857 0.30413 0.30806 0.31078 0.31858 0.33024 0.33669 0.34849 0.35466 0.36250 0.36394 0.36929 0.37416 0.38318 0.38818 0.39644 0.39831 0.40189 0.41106 0.41962 0.42851 0.44080 0.44405 0.44729 0.45563 0.45915 0.47237 0.48805 0.49580 0.50270 0.53385 0.54017 0.54914 0.56934 0.57141 0.57989 0.58989 0.59275 0.60630 0.60787 0.61427 0.61979 0.62530 0.63881 0.65710 0.66561 0.67288 0.68802 0.71450 0.73159 0.73563 0.76074 0.77179 0.78727 0.79555 0.81842 0.83108 0.84994 0.85501 0.86697 0.88326 0.89596 0.90369 0.93130 0.95424 0.97234 0.98072 0.98433 1.00852 1.01553 1.04701 1.07761 1.09532 1.14244 1.16546 1.20910 1.23003 1.27023 1.27466 1.30520 1.32875 1.34323 1.39333 1.39812 1.42470 1.45815 1.54501 5.06053 5.09616 5.15792 7.37880 22.23778 22.31331 22.34890 22.49473 22.53042 22.53143 22.57369 22.58852 22.66627 22.73391 31.35160 31.38207 31.44148 31.45032 31.45199 31.48839 31.51085 41.41847 41.44515 191.62379 1-A. Mulliken charges: 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 S O O N N N N N N N C C C C C C C C C C H H H H H H H H H 0.871799 -0.510661 -0.571097 -0.395931 -0.068194 -0.087083 -0.616276 -0.637632 0.030496 0.029106 -0.017691 -0.205218 -0.224661 0.157495 -0.254228 -0.308414 0.365303 -0.146702 -0.123625 -0.122163 0.284207 0.295850 0.287888 0.268948 0.321281 0.350041 0.397839 0.321468 0.307855 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O N N N N N N N C C C C C C C C C C 0.871799 -0.510661 -0.571097 -0.395931 -0.068194 -0.087083 0.055046 0.081676 0.030496 0.029106 -0.017691 0.078988 0.071188 0.157495 0.033660 -0.039466 0.365303 0.161153 -0.123625 -0.122163 0.00000 2.49198517e+00 1.67448323e+00 -6.02248794e-01 3.27526235e+02 4.75624759e+00 1.55159805e+02 -2.88463361e+00 4.35725912e+00 1.49353566e+02 -9.4569 -4.5131 -1.2470 0.0013 0.0015 0.0019 12.8018 24.5815 32.3195 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 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|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 12.4159 24.5334 32.2932 41.9532 50.9491 70.5304 84.8917 109.1778 123.5904 141.0973 185.3292 195.6630 205.1812 249.6601 259.5299 267.0127 277.4293 331.0795 339.9957 352.7370 363.3209 382.2192 407.2474 422.9948 427.4506 453.2490 481.8359 496.8745 532.9109 545.8450 556.5985 563.7952 598.0765 615.5438 618.7617 668.8377 677.3270 735.7671 764.5701 800.0350 811.0664 852.5468 869.0811 897.2619 912.2390 942.6634 977.7910 987.0199 995.7013 996.7249 1011.4458 1050.7969 1063.1383 1105.0981 1109.3183 1149.8212 1185.0186 1225.8528 1284.5989 1284.7925 1380.3197 1397.5154 1406.5966 1457.9691 1487.8179 1510.5029 1581.0547 1595.1877 1608.3155 1641.7711 2210.4130 2211.5482 2969.2810 3158.3554 3159.6529 3176.4899 3178.6172 3286.1012 3538.8089 3626.1021 3687.8583 9.7171 7.3034 4.7664 6.4327 7.4614 8.4445 6.7300 12.2934 7.2694 8.9306 9.1302 7.8450 9.7079 7.2253 8.7164 8.1376 5.9162 5.1061 2.7480 6.0079 8.1027 2.2684 2.7569 5.5234 4.4076 2.8177 2.0544 3.5495 2.1397 1.5932 3.5635 12.3767 8.3061 5.3289 6.3710 7.2345 9.0419 3.7936 5.9566 4.0859 1.4299 1.2496 1.5359 8.6563 17.6462 5.3142 5.1837 1.4001 4.3539 1.3819 3.7024 2.5680 1.4582 1.3334 1.5635 1.5941 1.6515 1.5468 1.2647 1.3570 6.2403 10.5286 4.2944 2.2475 3.9352 2.8440 6.6643 7.1509 1.2750 1.2975 12.6052 12.5937 1.0808 1.0891 1.0891 1.0966 1.0978 1.0649 1.0453 1.0887 1.1042 0.0009 0.0026 0.0029 0.0067 0.0114 0.0247 0.0286 0.0863 0.0654 0.1048 0.1848 0.1770 0.2408 0.2653 0.3459 0.3418 0.2683 0.3298 0.1872 0.4404 0.6302 0.1952 0.2694 0.5823 0.4745 0.3410 0.2810 0.5163 0.3580 0.2797 0.6505 2.3179 1.7505 1.1896 1.4372 1.9068 2.4440 1.2100 2.0516 1.5408 0.5542 0.5351 0.6835 4.1060 8.6520 2.7823 2.9200 0.8036 2.5432 0.8089 2.2316 1.6706 0.9710 0.9594 1.1336 1.2417 1.3664 1.3695 1.2296 1.3198 7.0051 12.1153 5.0060 2.8149 5.1324 3.8232 9.8151 10.7209 1.9431 2.0606 36.2867 36.2907 5.6143 6.4008 6.4060 6.5191 6.5352 6.7753 7.7129 8.4342 8.8478 3.1803 1.0403 1.1095 2.6048 0.1780 7.4340 1.5417 2.0474 1.6289 4.0438 11.4911 6.4720 4.6561 14.2786 8.1482 15.2839 1.0322 5.4941 76.4901 3.3422 1.1631 33.4606 16.4035 52.8921 43.4698 33.7558 145.4832 43.2491 192.9707 103.2764 47.0772 1.9667 63.1622 24.2969 4.6367 9.7828 16.0539 4.2533 71.8975 38.4462 159.9367 2.8839 50.2550 11.9734 101.2597 4.0300 16.4364 0.4947 12.6010 0.1927 19.7213 24.1957 10.7248 14.9533 29.6599 33.3379 19.8088 7.1847 3.0346 2.2642 95.7030 13.8913 34.9063 8.9761 154.6028 471.1578 24.8889 20.6524 221.1876 499.6026 2.1447 1.0657 8.6445 2.4906 2.7017 1.4027 0.7854 173.6323 75.4292 83.6105 39.4348 16 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.01 0.01 -0.08 0.02 0.13 -0.20 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