Gaussian 09 GINC-KIMIK2024 CBGUSER 000281648 EM64L-G09RevD.01 25-Apr-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 138.1057 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,5.2,6.2,7.3,8.3,9.1,10.1/rA:18NN1N1C3C3C3C3CCC2C2HHHHHHH/rB:;;s1;s1;s4;s5s6;s4;s5;s2s8;s3s9;s1;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32593.inp" -scrdir="/scratch/" chk=000281648.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 000281648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 2 2 2 0 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 (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 1 1 1 2 3 4 4 5 5 6 6 7 8 8 8 9 9 9 4 5 12 10 11 6 8 7 9 7 13 14 10 15 16 11 17 18 1.4043 1.4043 1.0037 1.1549 1.1549 1.3964 1.4889 1.3964 1.4889 1.4239 1.0716 1.0716 1.4546 1.1204 1.1218 1.4546 1.1218 1.1204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 1 1 6 1 1 7 4 4 7 5 5 6 4 4 4 10 10 15 5 5 5 11 11 17 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 12 12 6 8 8 7 9 9 7 13 13 6 14 14 10 15 16 15 16 16 11 17 18 17 18 18 108.263 125.7549 125.7549 108.1003 122.6617 129.2059 108.1002 122.6611 129.2065 107.7651 126.6811 125.5536 107.7651 126.681 125.5537 112.8521 110.2245 109.3351 109.7999 109.3598 104.9654 112.8517 109.3352 110.2249 109.36 109.7998 104.9654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 2 3 2 3 10 11 10 11 8 9 8 9 3 2 3 2 -1 -1 -2 -2 180.3754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3744 179.6757 180.3206 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 5 5 12 12 4 4 12 12 1 1 8 8 1 1 1 6 6 6 1 1 9 9 1 1 1 7 7 7 4 4 13 13 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 7 7 7 7 6 8 6 8 7 9 7 9 7 13 7 13 10 15 16 10 15 16 6 14 6 14 11 17 18 11 17 18 5 14 5 14 0.7874 178.9016 175.5525 -6.3333 -0.7893 -178.9015 -175.5543 6.3334 -0.4827 179.6947 -178.4338 1.7436 54.2237 -68.938 176.1691 -128.0898 108.7485 -6.1443 0.4874 -179.6949 178.4364 -1.7459 -54.238 -176.1834 68.9235 128.0779 6.1325 -108.7607 -0.0029 -179.8232 179.8222 0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3055 LenP2D= 11045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.94D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00875 0.00913 0.01456 0.01462 0.01512 0.01911 0.01957 0.02010 0.04409 0.06363 0.06382 0.06683 0.07771 0.08435 0.08654 0.08787 0.15468 0.15812 0.15999 0.16000 0.16251 0.16288 0.16464 0.22575 0.22829 0.22970 0.24837 0.24952 0.27781 0.31052 0.31383 0.31523 0.31615 0.33584 0.34026 0.35678 0.37032 0.37647 0.38079 0.38351 0.41006 0.44707 0.45323 0.47534 0.48801 1.22188 1.31174 RFO step: Lambda=-8.65949002D-08. 1 2 3 0.00103590 0.00000128 0.00000000 0.00000141 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.64235 2.64235 1.93106 2.25449 2.25449 2.64530 2.85895 2.64530 2.85895 2.72087 2.05792 2.05792 2.79219 2.09748 2.08803 2.79219 2.08803 2.09748 1.91490 2.18053 2.18054 1.87675 2.13916 2.26627 1.87675 2.13916 2.26628 1.87814 2.19397 2.21106 1.87814 2.19397 2.21106 1.98304 1.94493 1.90003 1.87789 1.89652 1.85673 1.98305 1.90002 1.94494 1.89651 1.87788 1.85673 3.13068 3.12993 3.12391 3.15869 0.01319 3.11115 3.03110 -0.15413 -0.01320 -3.11116 -3.03110 0.15413 -0.00797 3.13932 -3.10166 0.04562 0.67662 -1.44823 2.79250 -2.51917 1.63916 -0.40329 0.00797 -3.13931 3.10167 -0.04562 -0.67685 -2.79273 1.44800 2.51894 0.40307 -1.63939 0.00000 -3.13583 3.13583 0.00000 -0.00001 -0.00001 -0.00005 -0.00012 -0.00011 0.00001 -0.00002 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 0.00005 0.00000 0.00000 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00004 0.00002 0.00002 0.00003 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00003 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00004 -0.00001 0.00000 -0.00003 0.00005 0.00005 0.00003 -0.00005 0.00003 0.00003 -0.00005 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00005 0.00001 -0.00001 0.00002 0.00002 -0.00005 0.00001 0.00000 0.00001 0.00002 -0.00008 0.00010 -0.00007 -0.00014 -0.00026 -0.00005 0.00022 0.00043 0.00026 0.00005 -0.00022 -0.00043 0.00016 0.00011 -0.00007 -0.00012 0.00140 0.00136 0.00136 0.00166 0.00162 0.00162 -0.00016 -0.00011 0.00007 0.00012 -0.00139 -0.00136 -0.00136 -0.00165 -0.00162 -0.00162 0.00000 -0.00005 0.00005 0.00000 -0.00005 -0.00005 -0.00006 -0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00002 -0.00003 -0.00003 0.00009 -0.00001 0.00000 0.00009 -0.00001 0.00000 0.00007 0.00006 0.00006 -0.00004 0.00006 -0.00001 -0.00004 0.00007 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00013 -0.00002 -0.00021 -0.00004 0.00018 -0.00011 -0.00002 0.00013 -0.00005 -0.00011 0.00016 -0.00199 0.00208 0.00177 0.00202 -0.00014 0.00010 0.00144 0.00167 0.00015 -0.00009 -0.00143 -0.00167 0.00007 0.00029 -0.00018 0.00003 -0.00103 -0.00084 -0.00112 -0.00074 -0.00055 -0.00083 -0.00010 -0.00029 0.00017 -0.00003 0.00096 0.00110 0.00083 0.00066 0.00080 0.00054 0.00002 0.00021 -0.00020 0.00000 -0.00006 -0.00005 -0.00007 -0.00001 0.00000 0.00003 -0.00004 0.00003 -0.00005 -0.00003 -0.00003 -0.00003 0.00013 -0.00001 -0.00002 0.00013 -0.00002 -0.00001 0.00003 0.00010 0.00010 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00015 -0.00007 -0.00020 -0.00005 0.00020 -0.00009 -0.00007 0.00015 -0.00005 -0.00011 0.00018 -0.00208 0.00218 0.00170 0.00188 -0.00040 0.00004 0.00166 0.00210 0.00041 -0.00004 -0.00164 -0.00209 0.00023 0.00039 -0.00026 -0.00009 0.00037 0.00053 0.00024 0.00092 0.00107 0.00079 -0.00026 -0.00040 0.00024 0.00009 -0.00043 -0.00026 -0.00053 -0.00099 -0.00082 -0.00109 0.00002 0.00016 -0.00015 0.00000 2.64229 2.64230 1.93099 2.25448 2.25448 2.64532 2.85891 2.64532 2.85890 2.72085 2.05789 2.05789 2.79232 2.09747 2.08802 2.79232 2.08802 2.09747 1.91493 2.18064 2.18064 1.87674 2.13918 2.26629 1.87674 2.13918 2.26629 1.87814 2.19397 2.21106 1.87814 2.19397 2.21107 1.98303 1.94508 1.89996 1.87769 1.89647 1.85693 1.98296 1.89996 1.94508 1.89647 1.87777 1.85691 3.12860 3.13212 3.12561 3.16057 0.01280 3.11120 3.03275 -0.15203 -0.01279 -3.11120 -3.03274 0.15203 -0.00774 3.13971 -3.10191 0.04553 0.67699 -1.44770 2.79274 -2.51825 1.64023 -0.40250 0.00771 -3.13972 3.10190 -0.04553 -0.67728 -2.79299 1.44747 2.51795 0.40224 -1.64048 0.00001 -3.13567 3.13568 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000025 0.004703 0.001036 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.217223e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 4 5 5 6 6 7 8 8 8 9 9 9 4 5 12 10 11 6 8 7 9 7 13 14 10 15 16 11 17 18 1.3983 1.3983 1.0219 1.193 1.193 1.3998 1.5129 1.3998 1.5129 1.4398 1.089 1.089 1.4776 1.1099 1.1049 1.4776 1.1049 1.1099 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 4 4 5 1 1 6 1 1 7 4 4 7 5 5 6 4 4 4 10 10 15 5 5 5 11 11 17 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 12 12 6 8 8 7 9 9 7 13 13 6 14 14 10 15 16 15 16 16 11 17 18 17 18 18 109.7155 124.9355 124.9359 107.5298 122.5651 129.848 107.5297 122.5649 129.8483 107.6095 125.7054 126.6842 107.6097 125.7052 126.6843 113.6199 111.4364 108.8639 107.5949 108.6625 106.3826 113.6206 108.8634 111.4367 108.6622 107.5944 106.3828 -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 A28 A29 A30 2 3 2 10 11 10 8 9 8 3 2 3 -1 -1 -2 179.3747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.332 178.987 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 5 5 12 12 4 4 12 12 1 1 8 8 1 1 1 6 6 6 1 1 9 9 1 1 1 7 7 7 4 4 13 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 7 7 7 6 8 6 8 7 9 7 9 7 13 7 13 10 15 16 10 15 16 6 14 6 14 11 17 18 11 17 18 5 14 5 0.756 178.256 173.669 -8.831 -0.7562 -178.2562 -173.6692 8.8308 -0.4564 179.8695 -177.7119 2.6141 38.7677 -82.9775 159.9987 -144.3379 93.9169 -23.1069 0.4568 -179.8694 177.7123 -2.6139 -38.7808 -160.0116 82.9645 144.3248 23.0939 -93.93 -0.0002 -179.6699 179.6697 -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 0 138.1057 AuxInfo=1/0/N:6,7,8,9,10,11,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,5.2,6.2,7.3,8.3,9.1,10.1/rA:18NN1N1C3C3C3C3CCC2C2HHHHHHH/rB:;;s1;s1;s4;s5s6;s4;s5;s2s8;s3s9;s1;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.810584 0.000000 3.810706 5.962460 0.000000 1.404326 3.474091 5.063614 0.000000 1.404328 5.063574 3.474071 2.276031 0.000000 2.267281 4.654435 5.491141 1.396401 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0.40079 0.78435 -1.85217 -2.19327 0.38968 -0.62004 0.38860 -0.23041 -0.14896 -0.57085 -0.40227 0.37746 -0.08867 0.02472 -0.02088 -0.04232 0.00469 -0.09870 -0.10847 0.05986 0.01851 0.03174 -0.04990 -0.00004 0.00000 0.00006 -0.00010 0.00000 0.00001 -0.00028 0.00004 -0.00025 -0.00013 -0.00004 0.00900 -0.00872 0.00675 -0.05808 -0.05511 -0.04747 0.05180 -0.00504 0.00923 0.00556 0.09966 0.14235 0.07632 0.14576 -0.03612 0.00251 -0.06148 0.02314 -0.05056 -0.01133 0.00377 -0.06503 0.05564 0.05739 -0.08009 0.00346 -0.08091 0.09502 -0.04485 -0.01199 -0.09763 0.05335 -0.02536 -0.00062 -0.02799 -0.01138 0.01734 -0.00191 -0.00129 0.01839 -0.06042 -0.06031 0.02791 0.01865 -0.03817 0.02953 -0.00921 0.01456 0.01327 0.04883 -0.03447 -0.03737 -0.00330 0.01821 -0.02098 -0.02939 0.00342 0.03332 -0.01721 0.03563 0.05355 -0.02010 -0.03647 -0.07680 -0.03459 0.01711 0.03761 0.09075 0.05591 -0.04407 0.07065 0.07613 -0.04847 -0.12772 -0.08976 0.09213 0.00188 -0.04373 0.06739 0.00329 0.03099 0.11154 -0.09069 -0.26996 -0.15434 -0.12743 0.40903 -0.06265 0.11868 -0.21183 -0.02159 0.54289 -0.62419 -0.42953 0.14647 0.05940 -0.62201 -0.00140 -0.30617 0.75212 -0.24836 0.13053 0.01570 -0.00110 0.00090 0.00038 0.00103 -0.00644 -0.00842 0.00451 0.00124 0.00083 -0.00282 0.00081 0.00001 0.00047 -0.00121 0.00262 0.00025 0.00151 -0.00003 0.00116 0.00044 0.00056 -0.01678 0.01183 -0.01487 -0.00224 -0.00090 -0.00791 0.01689 -0.00256 0.02109 0.00050 0.05475 0.08147 0.05041 0.08391 -0.01853 0.02183 -0.03130 0.02626 -0.05259 -0.01387 0.00527 -0.03650 0.02458 0.04811 -0.07692 0.01839 -0.13324 0.36016 -0.16780 -0.08708 -0.44917 0.29969 0.01900 0.34165 -0.49094 -0.43782 0.24935 0.00424 -0.35468 0.31932 -1.00055 -0.98477 0.59020 0.58485 -0.39561 0.39600 -0.69880 0.57559 -0.45652 0.63898 -0.33825 -0.06467 -0.28287 -0.27693 -0.26141 -0.37382 -0.37536 0.31400 0.22391 0.45703 0.50393 0.37141 -0.00056 -0.71941 -0.00451 0.12300 0.57267 1.31429 0.75704 -0.51610 0.60962 0.41867 -0.18760 -0.55561 -0.53326 0.88282 0.22695 -0.06149 0.30662 0.68971 -0.06733 -0.49280 0.19033 0.62676 0.18032 0.53715 -1.33193 0.55868 -0.74046 0.65178 0.23734 -1.92204 1.33457 0.87338 -0.75857 -0.13074 0.58598 -0.26422 0.07875 -1.07765 0.40328 -0.42958 -0.10983 0.02978 -0.04457 -0.03179 0.05363 -0.05495 -0.02939 -0.02180 -0.05049 0.02422 0.00655 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15914 0.83112 0.82905 0.74503 0.97831 1.05233 1.09099 0.12653 0.28615 0.36196 1.16036 0.82965 0.94909 0.72456 0.82906 1.07839 0.83679 0.20539 0.15588 0.20477 1.16036 0.82965 0.94909 0.72456 0.82906 1.07837 0.83681 0.20538 0.15589 0.20477 1.17431 0.81425 0.75428 0.28022 0.82920 0.88143 0.87496 -0.15744 0.03805 0.10458 1.17431 0.81425 0.75428 0.28022 0.82915 0.88144 0.87500 -0.15744 0.03806 0.10457 1.17431 0.81422 0.74828 0.51039 0.91051 0.88416 0.85513 0.10566 0.18986 0.22258 1.17431 0.81422 0.74828 0.51039 0.91053 0.88415 0.85511 0.10572 0.18984 0.22254 1.17415 0.81424 0.72097 0.69614 0.91872 0.85515 0.95587 0.12748 0.11227 0.21932 1.17415 0.81424 0.72097 0.69615 0.91873 0.85516 0.95585 0.12751 0.11228 0.21928 1.17459 0.81380 0.78236 0.29858 0.80325 0.94845 0.79878 0.21451 0.11251 0.20608 1.17459 0.81380 0.78236 0.29857 0.80325 0.94844 0.79879 0.21450 0.11252 0.20608 0.49663 0.17400 0.52093 0.21656 0.52093 0.21656 0.49762 0.24151 0.49518 0.23249 0.49518 0.23249 0.49762 0.24152 0.0005 5.9763 2.1362 6.3466 -64.3622 -78.4736 -60.1878 -0.0002 -0.0017 -3.7201 3.3123 -10.7991 7.4868 -0.0002 -0.0017 -3.7201 -0.0016 49.3430 -13.9804 0.0004 74.7730 -0.5059 -0.0018 1.5114 -14.5941 -0.0091 -1845.6959 -893.4198 -157.4543 -0.0054 0.1458 -0.0237 28.3533 0.1388 51.2676 -575.0857 -310.7627 -147.4699 13.0082 0.0686 0.0008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1057 AuxInfo=1/0/N:6,7,8,9,10,11,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,5.2,6.2,7.3,8.3,9.1,10.1/rA:18NN1N1C3C3C3C3CCC2C2HHHHHHH/rB:;;s1;s1;s4;s5s6;s4;s5;s2s8;s3s9;s1;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.732860 0.000000 3.732402 5.644553 0.000000 1.398271 3.554912 5.053811 0.000000 1.398272 5.054408 3.554527 2.286805 0.000000 2.256945 4.850319 5.625550 1.399831 2.291752 0.000000 2.256944 5.626171 4.849813 2.291751 1.399830 1.439825 0.000000 2.553685 2.670445 5.986192 1.512893 3.730816 2.638624 3.779541 0.000000 2.553682 5.986794 2.670447 3.730813 1.512892 3.779543 2.638626 5.085756 0.000000 2.983150 1.193023 5.652811 2.502666 4.316720 3.789854 4.706580 1.477563 5.449324 0.000000 2.983237 5.653584 1.193023 4.316771 2.502677 4.706574 3.789814 5.449411 1.477564 5.409700 0.000000 1.021873 3.261897 3.261535 2.153106 2.153111 3.238945 3.238946 2.836215 2.836218 2.787313 2.787466 0.000000 3.309465 5.404186 6.683548 2.219190 3.345575 1.089002 2.265490 3.017896 4.800795 4.294462 5.767995 4.257522 0.000000 3.309464 6.684218 5.403722 3.345575 2.219188 2.265491 1.089002 4.800794 3.017898 5.768016 4.294378 4.257523 2.740974 0.000000 3.048536 3.181539 6.505391 2.179039 4.218193 3.209530 4.302844 1.109938 5.499395 2.099203 5.938604 3.245384 3.529662 5.300397 0.000000 3.417105 3.207890 6.855848 2.142592 4.412052 2.799630 4.147756 1.104940 5.856906 2.109250 6.295924 3.831278 2.780168 5.055607 1.773324 0.000000 3.417126 6.856662 3.207940 4.412058 2.142585 4.147736 2.799591 5.856925 1.104940 6.295936 2.109248 3.831331 5.055579 2.780097 6.344402 6.504946 0.000000 3.048447 6.505635 3.181844 4.218148 2.179041 4.302881 3.209615 5.499318 1.109938 5.938347 2.099197 3.245235 5.300455 3.529808 5.704356 6.344366 1.773325 0.000000 1.5115427 0.7725321 0.5272534 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= 123 123 123 123 123 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3061 LenP2D= 11020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.96D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 124 124 124 124 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -472.442024952878 -472.401336646014 0.040688306864 -472.572068750248 -0.170732104234 -472.598055334867 -0.025986584619 -472.613748435105 -0.015693100237 -472.617233363829 -0.003484928724 -472.617347520466 -0.000114156637 -472.617351593299 -0.000004072833 -472.617378793006 -0.000027199707 -472.617378842392 -0.000000049386 -472.617378849194 -0.000000006801 -472.617378886475 -0.000000037281 -472.617378891414 -0.000000004939 -472.617378892220 -0.000000000805 -472.617378892249 -0.000000000030 -472.617378892253 -0.000000000004 -472.617378892 16 4.706937482025e+02 -2.124997103627e+03 6.687174581015e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31081806. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91472938e-04 2.35125783e+00 8.40442820e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.000005312 0.021983569 -0.016333189 0.014583985 -0.083822888 -0.013854652 -0.014586394 -0.083816437 -0.013868781 -0.007614393 0.002928370 -0.002158214 0.007613447 0.002933305 -0.002153584 0.000230096 -0.006733197 0.005717641 -0.000227154 -0.006739972 0.005709258 0.013378977 0.017127370 0.007253743 -0.013376068 0.017123573 0.007268719 -0.008290256 0.069860663 0.013690954 0.008293665 0.069854914 0.013702328 0.000002622 -0.012735648 0.007916688 0.009319841 0.006662051 -0.005478286 -0.009322854 0.006661295 -0.005473657 0.001044243 -0.004365793 -0.005007643 -0.007319447 -0.006278473 0.004041829 0.007321118 -0.006279115 0.004035601 -0.001046116 -0.004363588 -0.005008755 0.083822888 0.022807233 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -472.626886943281 -472.627083358307 -0.000196415026 -472.627082546393 0.000000811914 -472.627084049445 -0.000001503051 -472.627085871511 -0.000001822067 -472.627140929825 -0.000055058313 -472.627141068806 -0.000000138982 -472.627141052862 0.000000015945 -472.627141071321 -0.000000018459 -472.627141072285 -0.000000000965 -472.627141072407 -0.000000000122 -472.627141072418 -0.000000000010 -472.627141072 12 4.701992091354e+02 -2.117195238637e+03 6.650999585309e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31081443. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 -14.062971 -14.029359 -14.029357 -9.970966 -9.970962 -9.964452 -9.964443 -9.958057 -9.958054 -9.908632 -9.908396 -0.919457 -0.852303 -0.851233 -0.759523 -0.731886 -0.723283 -0.638260 -0.555307 -0.542122 -0.515229 -0.477872 -0.461425 -0.440568 -0.435701 -0.406666 -0.401698 -0.368596 -0.367069 -0.361653 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80.070792 4.701992091354D+02 PT911.800S 2018-04-25T17:17:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N C C C C C C C C H H H H H H H -0.460617 0.026054 0.026053 0.406171 0.406156 -0.415082 -0.415079 -0.594303 -0.594311 -0.152910 -0.152901 0.329366 0.262505 0.262506 0.260867 0.272330 0.272332 0.260862 0.00000 -9.96445 -9.96444 -9.95806 -9.95805 -9.90863 -9.90840 -0.91946 -0.85230 -0.85123 -0.75952 -0.73189 -0.72328 -0.63826 -0.55531 -0.54212 -0.51523 -0.47787 -0.46142 -0.44057 -0.43570 -0.40667 -0.40170 -0.36860 -0.36707 -0.36165 -0.31490 -0.31359 -0.30884 -0.30786 -0.30519 -0.30296 -0.23584 -0.20288 -0.03267 -0.02766 -0.02646 -0.02348 -0.01889 0.01782 0.04664 0.04907 0.07738 0.10449 0.11107 0.11460 0.11989 0.14802 0.15438 0.16133 0.16828 0.17899 0.18080 0.19600 0.20595 0.22072 0.25666 0.26128 0.29437 0.29895 0.30189 0.31165 0.32382 0.32751 0.33132 0.34997 0.36646 0.36698 0.37875 0.38823 0.39943 0.41299 0.42237 0.45080 0.46425 0.47536 0.48252 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-0.04591 0.02853 -0.03005 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15916 0.83111 0.82874 0.75512 0.97806 1.03272 1.10462 0.13475 0.26475 0.39430 1.16046 0.82960 0.95575 0.75223 0.81364 1.06280 0.82612 0.22131 0.15880 0.22221 1.16046 0.82960 0.95575 0.75223 0.81363 1.06281 0.82613 0.22133 0.15879 0.22221 1.17432 0.81426 0.75410 0.29503 0.82143 0.88317 0.87418 -0.14171 -0.00838 0.13197 1.17432 0.81426 0.75410 0.29502 0.82138 0.88317 0.87422 -0.14172 -0.00834 0.13196 1.17433 0.81425 0.74571 0.52800 0.90087 0.89117 0.84280 0.10401 0.17043 0.23759 1.17433 0.81425 0.74571 0.52800 0.90089 0.89116 0.84278 0.10407 0.17042 0.23755 1.17418 0.81423 0.72456 0.68738 0.91760 0.83507 0.96554 0.12934 0.10088 0.21453 1.17418 0.81423 0.72456 0.68738 0.91761 0.83507 0.96552 0.12937 0.10088 0.21450 1.17466 0.81383 0.78634 0.33248 0.78479 0.94093 0.77739 0.22564 0.09705 0.21783 1.17466 0.81383 0.78634 0.33249 0.78478 0.94094 0.77739 0.22564 0.09704 0.21782 0.48705 0.16601 0.51339 0.23404 0.51339 0.23404 0.50135 0.23104 0.50149 0.22581 0.50149 0.22580 0.50135 0.23106 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N C C C C C C C C H H H H H H H -0.483335 -0.002933 -0.002936 0.401645 0.401649 -0.409152 -0.409155 -0.563310 -0.563303 -0.150933 -0.150942 0.346936 0.252574 0.252575 0.267611 0.272706 0.272712 0.267589 0.00000 -1.61989971e-04 2.34895199e+00 4.10546401e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0004 5.9704 1.0435 6.0609 -60.9604 -79.6696 -62.2655 0.0024 -0.0049 -1.0008 6.6714 -12.0378 5.3663 0.0024 -0.0049 -1.0008 -0.0309 59.4926 -23.8743 -0.0094 69.2849 -10.5778 -0.0031 2.2560 -23.1665 -0.0022 -1724.0292 -1005.6763 -150.3532 0.1067 0.0973 0.0395 68.9222 0.1169 81.6770 -572.4809 -298.9879 -168.7149 39.7646 0.0433 0.0160 0 -472.6271411 9.617E-9 5.216E-5 4.9600449,-8.9497851,3.9897402,0.0017507,-0.0036583,-0.7440977 C01 [X(C8H7N3)] -0.000162 2.348952 0.4105464 @ 0.000001116 -0.000065145 -0.000090675 -0.000030003 0.000113847 -0.000004440 0.000004060 0.000113791 0.000016868 0.000017313 -0.000022796 0.000045543 -0.000016120 -0.000031119 0.000046961 -0.000022519 0.000029661 -0.000012267 0.000020687 0.000030142 -0.000014769 -0.000030097 0.000118275 -0.000010963 0.000001994 0.000121658 0.000011606 0.000051291 -0.000164166 0.000014191 0.000003608 -0.000167017 -0.000030332 -0.000000317 0.000062930 0.000024170 -0.000009875 -0.000025740 0.000008764 0.000009697 -0.000025884 0.000008670 -0.000001404 -0.000030098 0.000012773 -0.000005635 -0.000018269 -0.000019701 0.000004769 -0.000017166 -0.000018058 0.000001434 -0.000022903 0.000011660 138.1057 AuxInfo=1/0/N:6,7,8,9,10,11,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,5.2,6.2,7.3,8.3,9.1,10.1/rA:18NN1N1C3C3C3C3CCC2C2HHHHHHH/rB:;;s1;s1;s4;s5s6;s4;s5;s2s8;s3s9;s1;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000281648 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H7N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1057 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,5.2,6.2,7.3,8.3,9.1,10.1/rA:18NN1N1C3C3C3C3CCC2C2HHHHHHH/rB:;;s1;s1;s4;s5s6;s4;s5;s2s8;s3s9;s1;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-801.inp" -scrdir="/scratch/" chk=000281648-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 000281648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 2 2 2 0 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 (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| 0.000139 0.000047 0.010183 0.003985 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.511157e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 509.2689250121 124 292 124 38 38 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1057 AuxInfo=1/0/N:6,7,8,9,10,11,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,5.2,6.2,7.3,8.3,9.1,10.1/rA:18NN1N1C3C3C3C3CCC2C2HHHHHHH/rB:;;s1;s1;s4;s5s6;s4;s5;s2s8;s3s9;s1;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.732860 0.000000 3.732402 5.644553 0.000000 1.398272 3.554912 5.053811 0.000000 1.398272 5.054407 3.554526 2.286805 0.000000 2.256945 4.850319 5.625549 1.399831 2.291751 0.000000 2.256944 5.626171 4.849813 2.291751 1.399831 1.439824 0.000000 2.553685 2.670444 5.986192 1.512893 3.730816 2.638625 3.779542 0.000000 2.553682 5.986794 2.670446 3.730814 1.512892 3.779543 2.638627 5.085756 0.000000 2.983150 1.193023 5.652811 2.502666 4.316720 3.789855 4.706580 1.477563 5.449324 0.000000 2.983238 5.653584 1.193022 4.316772 2.502677 4.706574 3.789815 5.449412 1.477564 5.409700 0.000000 1.021873 3.261897 3.261535 2.153106 2.153111 3.238944 3.238946 2.836215 2.836218 2.787313 2.787467 0.000000 3.309466 5.404186 6.683548 2.219190 3.345576 1.089003 2.265490 3.017897 4.800796 4.294462 5.767996 4.257522 0.000000 3.309464 6.684218 5.403721 3.345574 2.219188 2.265490 1.089002 4.800794 3.017898 5.768016 4.294378 4.257523 2.740974 0.000000 3.048536 3.181539 6.505390 2.179039 4.218193 3.209531 4.302844 1.109938 5.499395 2.099203 5.938605 3.245383 3.529662 5.300398 0.000000 3.417106 3.207891 6.855848 2.142592 4.412052 2.799631 4.147756 1.104941 5.856907 2.109251 6.295925 3.831279 2.780168 5.055608 1.773325 0.000000 3.417126 6.856662 3.207940 4.412058 2.142585 4.147736 2.799591 5.856925 1.104940 6.295936 2.109248 3.831331 5.055579 2.780097 6.344402 6.504946 0.000000 3.048447 6.505636 3.181844 4.218149 2.179042 4.302881 3.209615 5.499319 1.109938 5.938348 2.099198 3.245236 5.300456 3.529808 5.704356 6.344367 1.773325 0.000000 C8H7N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1057 AuxInfo=1/0/N:6,7,8,9,10,11,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,5.2,6.2,7.3,8.3,9.1,10.1/rA:18NN1N1C3C3C3C3CCC2C2HHHHHHH/rB:;;s1;s1;s4;s5s6;s4;s5;s2s8;s3s9;s1;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 1.5115426 0.7725320 0.5272534 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= 3240 NPrTT= 16905 LenC2= 3061 LenP2D= 11020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.96D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 124 124 124 124 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -472.462239547461 -472.399043827202 0.063195720259 -472.580190880200 -0.181147052998 -472.603442763418 -0.023251883218 -472.622624038217 -0.019181274799 -472.627022900611 -0.004398862395 -472.627166498908 -0.000143598297 -472.627171349662 -0.000004850753 -472.627149905706 0.000021443955 -472.627150053024 -0.000000147317 -472.627150000849 0.000000052174 -472.627150096352 -0.000000095503 -472.627150106402 -0.000000010051 -472.627150107808 -0.000000001406 -472.627150107840 -0.000000000032 -472.627150107852 -0.000000000012 -472.627150108 16 4.701991804444e+02 -2.117195095070e+03 6.650998395058e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31081647. IVT= 66406 IEndB= 66406 NGot= 939524096 MDV= 909422566 LenX= 909422566 LenY= 909406749 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= 7750 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31073649. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.73D-15 1.75D-09 XBig12= 2.03D+02 6.04D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.73D-15 1.75D-09 XBig12= 1.65D+02 2.41D+00. 54 vectors produced by pass 2 Test12= 5.73D-15 1.75D-09 XBig12= 1.05D+00 1.38D-01. 54 vectors produced by pass 3 Test12= 5.73D-15 1.75D-09 XBig12= 1.16D-03 5.28D-03. 35 vectors produced by pass 4 Test12= 5.73D-15 1.75D-09 XBig12= 1.46D-07 3.84D-05. 6 vectors produced by pass 5 Test12= 5.73D-15 1.75D-09 XBig12= 1.97D-11 5.17D-07. 1 vectors produced by pass 6 Test12= 5.73D-15 1.75D-09 XBig12= 1.52D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 258 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.121 -0.008 116.699 0.002 1.868 55.209 166.611 -0.038 247.094 0.010 1.156 90.957 (Enter /mnt/data/applications/G09/g09/l716.exe) PT486.700S 2018-04-25T17:19:11.000+02:00 -14.06299 -14.02936 -14.02936 -9.97096 -9.97096 -9.96445 -9.96445 -9.95806 -9.95805 -9.90863 -9.90840 -0.91946 -0.85230 -0.85123 -0.75952 -0.73189 -0.72328 -0.63826 -0.55531 -0.54213 -0.51523 -0.47787 -0.46142 -0.44057 -0.43570 -0.40667 -0.40170 -0.36860 -0.36707 -0.36166 -0.31490 -0.31359 -0.30884 -0.30786 -0.30520 -0.30297 -0.23585 -0.20288 -0.03267 -0.02766 -0.02646 -0.02348 -0.01890 0.01783 0.04663 0.04907 0.07738 0.10448 0.11108 0.11460 0.11988 0.14801 0.15438 0.16132 0.16828 0.17899 0.18079 0.19599 0.20595 0.22068 0.25664 0.26129 0.29437 0.29891 0.30189 0.31167 0.32380 0.32750 0.33134 0.34995 0.36648 0.36700 0.37878 0.38815 0.39938 0.41300 0.42240 0.45079 0.46426 0.47536 0.48255 0.51348 0.52384 0.56124 0.57115 0.59367 0.60778 0.62557 0.62661 0.65383 0.66910 0.67035 0.77399 0.78914 0.80085 0.83042 0.84139 0.88044 0.92041 0.93764 0.95308 0.95721 1.02891 1.06093 1.09170 1.09515 1.17416 1.26728 1.29003 1.31622 1.32387 1.37777 1.41020 22.32685 22.42418 22.49373 22.49790 22.58499 22.61243 22.63437 22.73513 31.46733 31.46788 31.48114 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N C C C C C C C C H H H H H H H -0.483420 -0.002917 -0.002921 0.401658 0.401661 -0.409092 -0.409096 -0.563313 -0.563307 -0.150945 -0.150953 0.346955 0.252547 0.252548 0.267604 0.272700 0.272707 0.267583 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N N C C C C C C C C -0.136465 -0.002917 -0.002921 0.401658 0.401661 -0.156545 -0.156548 -0.023009 -0.023017 -0.150945 -0.150953 0.00000 3.50410316e-04 -2.21877238e+00 8.73519762e-01 1.07121170e+02 -8.38729990e-03 1.16699327e+02 2.33354165e-03 1.86758067e+00 5.52093050e+01 -10.1710 -2.3297 -0.0007 -0.0005 -0.0001 4.4463 4.7554 30.9056 77.3436 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 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 -8.4749 30.9048 77.3436 112.7518 186.1089 257.5909 283.8148 353.0327 353.4840 371.4924 442.1321 486.1144 608.7210 615.8618 627.6044 695.9033 750.9344 780.3733 848.7933 915.2521 921.2862 922.7308 931.3750 978.5670 993.6743 1050.2301 1170.7286 1191.0527 1209.0656 1265.8757 1273.1590 1306.9402 1310.5585 1410.5065 1429.9486 1443.0230 1446.8777 1516.5888 1591.0764 2199.6411 2199.9364 2966.6883 2966.8888 3051.0576 3051.1186 3207.8771 3227.1498 3559.6668 4.1638 5.3220 6.8975 9.1353 2.8844 6.3164 3.9013 3.5335 3.5297 3.9168 9.1369 7.5101 4.3130 3.2845 1.2289 4.2359 4.5617 1.2149 1.3805 3.5194 2.4095 2.4260 3.0977 3.5067 3.7103 1.3521 1.2569 1.1636 1.2082 1.5919 1.7072 1.3838 3.3933 3.2046 2.1372 1.1132 1.3778 8.3362 4.2132 12.4536 12.4489 1.0668 1.0668 1.0914 1.0913 1.0934 1.1044 1.0811 0.0002 0.0030 0.0243 0.0684 0.0589 0.2469 0.1852 0.2595 0.2599 0.3185 1.0523 1.0456 0.9416 0.7340 0.2852 1.2086 1.5156 0.4359 0.5860 1.7370 1.2049 1.2170 1.5832 1.9785 2.1585 0.8787 1.0150 0.9726 1.0406 1.5029 1.6304 1.3926 3.4339 3.7564 2.5748 1.3657 1.6994 11.2968 6.2842 35.5017 35.4979 5.5322 5.5327 5.9858 5.9858 6.6291 6.7766 8.0710 2.8652 7.5365 2.2078 10.9481 12.3323 0.8613 0.4892 0.8351 1.0727 1.0783 0.3190 0.1717 4.7252 0.0010 55.2661 14.3349 1.3772 111.4703 0.8525 7.3208 3.9561 4.7345 0.6901 2.0676 0.1040 26.5380 22.0871 0.3363 1.4918 35.3013 0.5690 0.1858 12.2710 7.2013 40.5826 10.0217 3.2659 13.0480 14.7087 1.9608 10.9680 27.6929 8.6834 0.7888 1.8724 5.4400 1.3211 56.9519 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.06 0.00 0.00 0.06 0.05 0.25 0.06 -0.05 -0.25 -0.02 -0.03 -0.09 -0.02 0.03 0.09 0.04 -0.02 -0.06 0.04 0.02 0.06 -0.05 -0.06 -0.20 -0.05 0.06 0.20 0.01 0.00 0.05 0.01 0.00 -0.05 -0.11 0.00 0.00 0.09 -0.03 -0.11 0.09 0.03 0.11 -0.20 -0.26 -0.26 0.03 0.05 -0.40 0.03 -0.05 0.41 -0.20 0.26 0.26 0.00 0.00 -0.17 0.24 0.09 0.12 -0.24 0.09 0.12 0.00 -0.04 -0.04 0.00 -0.04 -0.04 0.00 -0.12 0.17 0.00 -0.12 0.17 0.00 0.01 -0.14 0.00 0.01 -0.14 0.13 0.05 0.00 -0.13 0.05 0.00 0.00 0.04 -0.33 0.00 -0.16 0.30 0.00 -0.16 0.31 -0.12 -0.09 -0.18 0.03 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