Gaussian 09 GINC-KIMIK2097 CBGUSER 000012062 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.08709999999996 0 1 AuxInfo=1/0/N:8,9,10,5,7,6,11,4,3,1,2/E:(1,2)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s4;s5s7;s5s6;s6s7;s1s2s5;s8;s9;s10;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16098.inp" -scrdir="/scratch/" chk=000012062.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000012062 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 11 19 11 6 15 16 7 17 18 8 9 11 9 10 8 10 12 13 14 1.3614 0.9811 1.2353 1.4107 1.0114 1.0113 1.4105 1.0114 1.0113 1.3948 1.3948 1.4543 1.395 1.3949 1.395 1.395 1.0872 1.0878 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 15 7 7 17 8 8 9 3 3 9 4 4 8 5 5 7 5 5 6 6 6 7 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 19 15 16 16 17 18 18 9 11 11 9 10 10 8 10 10 7 12 12 6 13 13 7 14 14 2 5 5 111.8434 120.0316 120.0447 119.9235 120.0733 120.0238 119.9027 119.998 120.0172 119.9848 119.9908 120.0113 119.9979 119.9878 120.0133 119.9989 120.0044 121.7169 118.2787 120.0058 120.4384 119.5558 119.995 120.0044 120.0006 122.0958 112.4786 125.4256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 19 19 15 15 16 16 17 17 18 18 9 9 11 11 8 8 11 11 8 8 9 9 3 3 10 10 3 3 9 9 4 4 10 10 4 4 8 8 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 8 8 8 8 10 10 10 10 2 5 9 10 9 10 8 10 8 10 7 12 7 12 6 13 6 13 1 2 1 2 5 13 5 13 7 14 7 14 5 12 5 12 6 14 6 14 -0.0185 -179.9615 179.9411 -0.0917 0.0899 -179.9429 -0.102 179.9262 -179.9298 0.0983 0.0 -179.9903 179.9953 0.0049 -0.0047 179.9926 180.0 -0.0026 -0.064 179.9953 179.9313 -0.0095 179.972 -0.0254 0.0047 -179.9926 -179.9672 0.0145 0.0 179.9818 -179.9671 0.0236 0.0047 179.9954 179.9671 -0.0146 -0.0047 -179.9865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17646 LenC2= 3222 LenP2D= 11552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.47D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01371 0.01550 0.01550 0.01552 0.01553 0.01920 0.01964 0.01976 0.02154 0.02156 0.02156 0.02156 0.02156 0.02157 0.02203 0.06016 0.12934 0.15683 0.16000 0.16000 0.16000 0.16002 0.16004 0.16134 0.21605 0.22305 0.23485 0.23774 0.24999 0.25014 0.25066 0.30133 0.32990 0.35028 0.35102 0.35787 0.40778 0.42535 0.42658 0.43169 0.43916 0.45732 0.45747 0.45749 0.45756 0.46396 0.46475 0.46574 0.51042 0.52575 0.82887 RFO step: Lambda=-3.72190961D-07. 1 2 0.00034812 0.00000011 0.00000164 0.00000164 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2.66209 1.87980 2.37535 2.63892 1.91839 1.91856 2.63980 1.91844 1.91836 2.67170 2.67248 2.80872 2.68599 2.68597 2.68821 2.68495 2.06611 2.06891 2.07548 1.88519 2.11410 2.10282 2.06626 2.10351 2.11363 2.06604 2.12499 2.11321 2.04499 2.09877 2.10118 2.08323 2.09702 2.10000 2.08616 2.07843 2.09018 2.11458 2.08193 2.07907 2.12219 2.11163 2.08577 2.08579 2.10534 1.97371 2.20413 -0.00002 -3.14158 3.14139 -0.00022 0.00018 -3.14143 -0.00022 3.14140 -3.14136 0.00026 0.00000 -3.14158 -3.14158 0.00002 0.00001 -3.14159 3.14159 -0.00001 -0.00010 3.14153 3.14151 -0.00005 3.14156 -0.00003 -0.00002 3.14158 -3.14156 0.00001 0.00002 3.14158 -3.14156 0.00001 0.00001 3.14158 3.14155 -0.00001 -0.00001 -3.14158 0.00019 -0.00007 -0.00022 0.00006 0.00000 -0.00001 0.00004 0.00000 0.00000 0.00010 0.00006 -0.00004 -0.00002 0.00004 0.00000 0.00005 0.00004 0.00004 0.00001 0.00003 -0.00005 -0.00001 0.00007 -0.00002 -0.00005 0.00007 -0.00012 0.00006 0.00006 -0.00004 -0.00001 0.00006 -0.00005 0.00000 0.00004 0.00005 0.00002 -0.00007 0.00006 0.00002 -0.00008 -0.00009 0.00004 0.00005 0.00006 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00027 -0.00025 0.00026 -0.00002 -0.00001 0.00026 -0.00001 -0.00002 0.00013 0.00003 -0.00031 -0.00011 -0.00006 -0.00006 -0.00008 -0.00002 0.00001 -0.00002 -0.00022 -0.00019 0.00001 0.00018 -0.00002 -0.00016 0.00018 -0.00031 0.00004 0.00028 -0.00005 -0.00004 0.00009 -0.00001 0.00000 0.00001 0.00018 0.00018 -0.00036 0.00014 0.00013 -0.00026 -0.00011 0.00005 0.00006 0.00036 -0.00027 -0.00007 0.00008 -0.00007 0.00002 0.00003 -0.00003 -0.00002 0.00003 0.00003 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00009 -0.00007 0.00009 -0.00008 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00039 0.00009 -0.00014 -0.00007 0.00002 -0.00002 -0.00014 -0.00001 0.00001 0.00008 0.00007 0.00009 0.00000 0.00009 0.00001 0.00015 0.00013 0.00010 0.00003 0.00043 -0.00022 -0.00011 0.00033 -0.00012 -0.00022 0.00034 -0.00032 0.00022 0.00009 -0.00013 -0.00004 0.00017 -0.00021 -0.00001 0.00022 0.00012 0.00004 -0.00016 0.00019 0.00008 -0.00027 -0.00038 0.00013 0.00025 -0.00012 -0.00005 0.00017 -0.00004 0.00002 0.00007 0.00006 -0.00005 -0.00006 0.00006 0.00007 -0.00008 -0.00008 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00001 0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00053 -0.00017 -0.00039 0.00019 -0.00001 -0.00003 0.00013 -0.00002 -0.00001 0.00021 0.00011 -0.00022 -0.00011 0.00003 -0.00005 0.00007 0.00011 0.00011 0.00001 0.00021 -0.00041 -0.00010 0.00051 -0.00014 -0.00038 0.00052 -0.00063 0.00026 0.00037 -0.00018 -0.00008 0.00026 -0.00022 -0.00001 0.00023 0.00030 0.00022 -0.00052 0.00033 0.00021 -0.00054 -0.00049 0.00019 0.00030 0.00024 -0.00033 0.00009 0.00005 -0.00005 0.00010 0.00010 -0.00008 -0.00008 0.00010 0.00009 -0.00011 -0.00011 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00009 -0.00001 0.00008 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 2.66262 1.87963 2.37496 2.63912 1.91838 1.91853 2.63993 1.91842 1.91834 2.67191 2.67259 2.80850 2.68588 2.68600 2.68816 2.68502 2.06622 2.06902 2.07549 1.88540 2.11369 2.10272 2.06677 2.10337 2.11325 2.06656 2.12436 2.11347 2.04536 2.09859 2.10110 2.08349 2.09680 2.09998 2.08640 2.07872 2.09041 2.11405 2.08226 2.07928 2.12165 2.11114 2.08595 2.08609 2.10558 1.97339 2.20422 0.00003 3.14156 3.14149 -0.00012 0.00010 -3.14151 -0.00012 3.14149 -3.14147 0.00015 0.00000 -3.14159 -3.14159 0.00001 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14152 3.14159 -0.00007 3.14157 -0.00002 -0.00001 3.14159 -3.14157 0.00001 0.00001 3.14158 -3.14157 0.00001 0.00000 3.14159 3.14157 -0.00001 0.00000 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000049 0.001491 0.000348 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.577151e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 11 19 11 6 15 16 7 17 18 8 9 11 9 10 8 10 12 13 14 1.4087 0.9947 1.257 1.3965 1.0152 1.0153 1.3969 1.0152 1.0152 1.4138 1.4142 1.4863 1.4214 1.4214 1.4225 1.4208 1.0933 1.0948 1.0983 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 6 6 15 7 7 17 8 8 9 3 3 9 4 4 8 5 5 7 5 5 6 6 6 7 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 19 15 16 16 17 18 18 9 11 11 9 10 10 8 10 10 7 12 12 6 13 13 7 14 14 2 5 5 108.0132 121.1292 120.4827 118.3881 120.5222 121.1022 118.3756 121.7529 121.078 117.1692 120.2506 120.3889 119.3605 120.1505 120.3211 119.5284 119.085 119.7587 121.1563 119.2858 119.1217 121.5926 120.9875 119.5057 119.5068 120.6272 113.0855 126.2873 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 19 19 15 15 16 16 17 17 18 18 9 9 11 11 8 8 11 11 8 8 9 9 3 3 10 10 3 3 9 9 4 4 10 10 4 4 8 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 8 8 8 8 10 10 10 2 5 9 10 9 10 8 10 8 10 7 12 7 12 6 13 6 13 1 2 1 2 5 13 5 13 7 14 7 14 5 12 5 12 6 14 6 -0.0011 180.0009 179.9883 -0.0127 0.0105 -179.9906 -0.0127 179.9887 -179.9865 0.0149 -0.0003 -179.9994 -179.9995 0.0014 0.0006 -179.9996 -180.0002 -0.0003 -0.0057 179.9965 179.995 -0.0028 179.9981 -0.0018 -0.0009 179.9992 -179.9979 0.0004 0.0011 179.9993 -179.9982 0.0008 0.0004 179.9995 179.9978 -0.0005 -0.0008 -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 0 144.08709999999996 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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 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13227 0.85946 0.94862 0.87257 1.05962 1.15017 1.27183 0.26154 0.36037 0.51567 1.13248 0.85921 0.97157 0.84946 1.23552 1.13551 1.02449 0.36784 0.30077 0.37739 1.15902 0.83143 0.80860 0.76047 0.96765 0.95223 1.23579 0.21371 0.21023 0.58421 1.15902 0.83143 0.80857 0.76065 0.96969 0.95021 1.23589 0.21515 0.20866 0.58487 1.17428 0.81393 0.75958 0.38486 0.89637 0.94825 0.80460 -0.10060 -0.24660 0.23218 1.17441 0.81405 0.77148 0.26752 0.93095 0.86446 0.78083 -0.25130 -0.15484 0.18133 1.17441 0.81403 0.77079 0.26959 0.93902 0.85723 0.77984 -0.26217 -0.14859 0.18107 1.17421 0.81405 0.73909 0.56591 0.91176 0.93899 0.82336 0.10797 0.26939 0.25805 1.17421 0.81406 0.73863 0.56234 0.90947 0.93900 0.82572 0.17252 0.25897 0.25225 1.17418 0.81414 0.73783 0.53594 0.91916 0.91108 0.85758 0.19012 0.21940 0.28163 1.17454 0.81384 0.80885 0.18418 0.94156 0.80764 0.73733 0.15132 0.10240 0.17408 0.51492 0.21924 0.51391 0.22431 0.51880 0.26432 0.49855 0.20132 0.49689 0.19458 0.49720 0.19661 0.49855 0.20126 0.47753 0.14045 3.5441 -1.6204 0.0058 3.8969 -49.9184 -50.4115 -69.0584 7.6798 0.0238 -0.0053 6.5444 6.0512 -12.5956 7.6798 0.0238 -0.0053 16.1554 -0.0099 0.0013 32.4419 -30.4566 0.0059 -12.2384 1.1502 0.0632 -0.0083 -1109.1441 -634.5225 -70.6826 124.2127 0.2252 3.1921 -0.0536 -0.0019 0.0091 -323.8631 -267.9774 -178.3187 0.0133 0.1467 -3.3872 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:8,9,10,5,7,6,11,4,3,1,2/E:(1,2)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s4;s5s7;s5s6;s6s7;s1s2s5;s8;s9;s10;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.317044 0.000000 6.117164 5.185399 0.000000 5.043533 6.126765 4.889294 0.000000 2.415696 2.449599 3.726401 3.724867 0.000000 4.862500 4.306677 1.396458 3.747613 2.446804 0.000000 4.192323 4.891668 3.747621 1.396924 2.444945 2.473544 0.000000 2.769793 3.702485 4.250221 2.443609 1.413803 2.853769 1.422538 0.000000 3.705340 2.886409 2.443414 4.246753 1.414216 1.421366 2.849837 2.470479 0.000000 5.043583 5.120922 2.445096 2.444200 2.810052 1.421354 1.420814 2.456544 2.453898 0.000000 1.408719 1.256982 4.918791 4.968766 1.486312 3.786539 3.818696 2.525354 2.475627 4.295766 0.000000 2.398906 3.999560 5.343379 2.703590 2.174559 3.946924 2.197356 1.093340 3.453071 3.456150 2.742902 0.000000 4.039589 2.545838 2.712276 5.341176 2.169254 2.202127 3.944262 3.449838 1.094821 3.458409 2.651078 4.337444 0.000000 6.114732 6.198557 2.680266 2.678676 3.908349 2.182703 2.182228 3.450036 3.447856 1.098297 5.394006 4.365190 4.369409 0.000000 6.965295 6.174741 1.015167 5.010919 4.550899 2.108651 4.078017 4.851568 3.369286 2.664322 5.833755 5.933514 3.724727 2.464629 0.000000 6.329830 5.032902 1.015260 5.795348 4.054928 2.102202 4.570481 4.846799 2.651128 3.366561 5.017890 5.922028 2.488660 3.692458 1.743947 0.000000 4.874336 6.312327 5.795742 1.015193 4.053967 4.571099 2.102971 2.650968 4.844205 3.366004 5.085562 2.479322 5.919103 3.690891 5.986282 6.658969 0.000000 6.036860 6.989089 5.010059 1.015150 4.549157 4.077035 2.108791 3.369660 4.847455 2.662681 5.875883 3.716120 5.932189 2.462008 4.923912 5.985217 1.743762 0.000000 0.994747 2.360601 6.868303 6.032218 3.261474 5.684144 5.181226 3.759340 4.426010 5.982249 1.959767 3.365672 4.562238 7.064565 7.763305 6.972836 5.826184 7.028674 0.000000 1.5372538 0.8458486 0.5456266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17646 LenC2= 3218 LenP2D= 11497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.30D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -530.606249314011 -530.691830725937 -0.085581411926 -530.753132585306 -0.061301859369 -530.280365185393 0.472767399912 -530.813422563364 -0.533057377971 -530.851280550101 -0.037857986737 -530.857102848342 -0.005822298241 -530.857259240443 -0.000156392101 -530.857292373585 -0.000033133142 -530.857300689880 -0.000008316295 -530.857331779091 -0.000031089211 -530.857331634874 0.000000144217 -530.857331949675 -0.000000314800 -530.857331979160 -0.000000029485 -530.857332001467 -0.000000022307 -530.857332001782 -0.000000000315 -530.857332001802 -0.000000000020 -530.857332001820 -0.000000000018 -530.857332001808 0.000000000011 -530.857332002 19 5.289367945899e+02 -2.403462645493e+03 7.627669744658e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 2818572288 MDV= 2786492308 LenX= 2786492308 LenY= 2786475991 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39434861e+00 -6.37498633e-01 2.27007710e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.005565793 -0.031888399 0.000008585 -0.021177737 0.028297282 0.000044573 -0.006741617 -0.011643331 0.000034986 -0.005910224 0.011738903 0.000033134 0.009052770 -0.005265044 0.000039458 0.017501147 0.026238465 -0.000062319 0.017155795 -0.025462179 -0.000045423 -0.006858792 -0.017088434 0.000015110 -0.012289450 0.016099101 0.000023955 0.014048173 -0.000882621 0.000014606 0.009627592 0.005173704 -0.000100520 -0.006080515 -0.001141044 -0.000000041 -0.005299911 0.002892000 -0.000000054 0.006552165 -0.000085312 0.000000151 0.002995956 0.002185393 -0.000002211 0.000039514 0.003465894 -0.000002260 -0.000150694 -0.003429772 -0.000002843 0.002924497 -0.002382888 -0.000001666 -0.009822874 0.003178281 0.000002779 0.031888399 0.010294619 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -530.864710755262 -530.864791159945 -0.000080404683 -530.864789186521 0.000001973424 -530.864791842070 -0.000002655549 -530.864791890906 -0.000000048836 -530.864791936410 -0.000000045504 -530.864791939160 -0.000000002750 -530.864791939262 -0.000000000102 -530.864791939301 -0.000000000038 -530.864791939295 0.000000000005 -530.864791939 10 5.283586876085e+02 -2.387067223664e+03 7.549309863337e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 2818572288 MDV= 2786492308 LenX= 2786492308 LenY= 2786475991 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= 8001 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 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 -18.797310 -18.751099 -14.005136 -14.004656 -10.023859 -9.949521 -9.949383 -9.914877 -9.895624 -9.889514 -9.888758 -1.001545 -0.919586 -0.842560 -0.831955 -0.752573 -0.681219 -0.653240 -0.597733 -0.554425 -0.534547 -0.492359 -0.481165 -0.457821 -0.435318 -0.413055 -0.402305 -0.395782 -0.384645 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15.953876 2.503080 2.849799 1.812816 1.897217 1.633581 1.687179 1.713487 1.657711 1.550210 1.693158 1.412392 1.508104 1.498121 1.330857 1.724939 1.613551 2.132800 1.488141 1.626762 1.137242 1.914468 1.450258 1.799078 1.293702 2.285290 1.494221 2.465265 1.516671 1.472678 1.854900 1.643366 1.978418 1.571018 1.259342 1.266606 1.182684 1.288732 1.510690 1.785992 2.134516 1.536291 1.866046 1.597207 1.501917 1.544347 1.648326 1.180431 1.336204 1.905756 0.989378 1.204728 1.299330 1.155687 1.463939 1.587885 1.445197 2.361404 2.352583 2.261372 1.576376 2.416625 2.373947 1.731302 2.135762 2.157452 2.351258 2.061390 1.462497 2.839981 1.905244 1.987525 2.454914 2.650747 3.418219 1.983835 2.110088 2.669708 2.394148 2.726244 2.380593 2.702463 2.622541 2.694951 2.902618 2.644681 2.940175 3.121216 3.234574 2.802273 2.890884 3.093386 2.882156 3.019529 2.702513 2.928336 2.750066 2.571239 2.698569 2.731224 3.193908 3.577972 3.264454 4.841979 5.200441 57.413374 57.405797 57.405554 57.402426 57.394013 57.398131 57.381558 80.070671 80.071643 105.853354 105.841245 5.283586876085D+02 PT424.600S 2017-04-17T02:01:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.432119 -0.254244 -0.723346 -0.724143 0.333154 0.621114 0.624778 -0.602789 -0.647171 -0.641039 0.104262 0.265835 0.261784 0.216886 0.300124 0.308528 0.306182 0.300182 0.382022 0.00000 -9.94952 -9.94938 -9.91488 -9.89562 -9.88951 -9.88876 -1.00155 -0.91959 -0.84256 -0.83196 -0.75257 -0.68122 -0.65324 -0.59773 -0.55443 -0.53455 -0.49236 -0.48116 -0.45782 -0.43532 -0.41305 -0.40230 -0.39578 -0.38465 -0.37228 -0.34260 -0.33501 -0.32054 -0.31368 -0.29729 -0.26388 -0.24646 -0.22107 -0.18200 -0.16318 -0.07262 -0.00318 0.02575 0.04976 0.05923 0.06026 0.09873 0.11531 0.11670 0.12412 0.16056 0.16830 0.17129 0.19430 0.21082 0.22487 0.23360 0.25597 0.27086 0.27727 0.28833 0.29648 0.30330 0.32581 0.34324 0.34603 0.37545 0.37855 0.38783 0.39435 0.40853 0.41684 0.42218 0.43333 0.44266 0.44880 0.45960 0.48018 0.48969 0.49517 0.52824 0.55212 0.58401 0.60382 0.65322 0.65933 0.66377 0.66886 0.67490 0.69485 0.70090 0.79555 0.80058 0.81048 0.82781 0.84911 0.86697 0.90087 0.93036 0.93975 0.95540 1.01404 1.01546 1.08002 1.11999 1.12672 1.13287 1.14946 1.26319 1.29274 1.36960 1.44483 1.46769 1.59953 1.73468 22.26124 22.49424 22.56087 22.61047 22.68618 22.71000 22.78655 31.49159 31.50308 41.47482 41.55778 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 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 -18.79731 -18.75110 -14.00514 -14.00466 -10.02386 -9.94952 -9.94938 -9.91488 -9.89562 -9.88951 -9.88876 -1.00155 -0.91959 -0.84256 -0.83196 -0.75257 -0.68122 -0.65324 -0.59773 -0.55443 -0.53455 -0.49236 -0.48116 -0.45782 -0.43532 -0.41305 -0.40230 -0.39578 -0.38465 -0.37228 -0.34260 -0.33501 -0.32054 -0.31368 -0.29729 -0.26388 -0.24646 -0.22107 -0.18200 -0.16318 -0.07262 -0.00318 0.02575 0.04976 0.05923 0.06026 0.09873 0.11531 0.11670 0.12412 0.16056 0.16830 0.17129 0.19430 0.21082 0.22487 0.23360 0.25597 0.27086 0.27727 0.28833 0.29648 0.30330 0.32581 0.34324 0.34603 0.37545 0.37855 0.38783 0.39435 0.40853 0.41684 0.42218 0.43333 0.44266 0.44880 0.45960 0.48018 0.48969 0.49517 0.52824 0.55212 0.58401 0.60382 0.65322 0.65933 0.66377 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6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13236 0.85938 0.95253 0.89433 1.03531 1.13684 1.27176 0.25935 0.37931 0.52387 1.13253 0.85917 0.97441 0.85868 1.22746 1.12215 1.02578 0.37418 0.30387 0.38447 1.15902 0.83143 0.80925 0.75846 0.96977 0.95586 1.23203 0.21565 0.20743 0.57516 1.15902 0.83143 0.80908 0.75907 0.97081 0.95435 1.23243 0.21662 0.20652 0.57601 1.17434 0.81398 0.75719 0.41990 0.87645 0.93923 0.79856 -0.11438 -0.25207 0.23634 1.17444 0.81409 0.77045 0.29097 0.92267 0.86031 0.77416 -0.23182 -0.14668 0.18407 1.17444 0.81408 0.76986 0.29273 0.92637 0.85600 0.77410 -0.24009 -0.14279 0.18444 1.17425 0.81410 0.73754 0.58406 0.89821 0.92829 0.82268 0.11205 0.25268 0.26642 1.17425 0.81410 0.73759 0.58272 0.89738 0.92921 0.82189 0.15645 0.24481 0.26256 1.17423 0.81419 0.73550 0.55840 0.90711 0.89378 0.85765 0.17904 0.20270 0.29372 1.17466 0.81384 0.80767 0.25129 0.92236 0.79194 0.71948 0.14378 0.09421 0.18243 0.51109 0.22560 0.50971 0.22982 0.51440 0.27805 0.49644 0.20098 0.49495 0.19279 0.49525 0.19425 0.49643 0.20103 0.47369 0.14780 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.445034 -0.262716 -0.714051 -0.715335 0.350442 0.587345 0.590868 -0.590287 -0.620973 -0.616320 0.098335 0.263305 0.260477 0.207551 0.302581 0.312262 0.310502 0.302536 0.378511 0.00000 1.57210768e+00 -5.37757439e-01 6.40866435e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9959 -1.3668 0.0016 4.2232 -49.8284 -49.7395 -69.5793 6.6180 0.0052 -0.0013 6.5541 6.6429 -13.1969 6.6180 0.0052 -0.0013 18.7055 1.0319 0.0043 38.5538 -26.9947 0.0137 -11.9459 1.5721 0.0175 -0.0062 -1136.1018 -637.9150 -71.8481 116.7325 -0.0064 2.0500 -0.0029 -0.0753 0.0242 -332.7391 -277.3277 -181.6979 0.0123 0.0097 -2.2264 0 -530.8647919 5.849E-9 8.902E-5 4.8727864,4.9388111,-9.8115974,4.9203484,0.0038451,-0.0009294 C01 [X(C7H8N2O2)] 1.5721077 -0.5377574 0.0006409 @ -0.000116319 -0.000163691 0.000001488 0.000143418 -0.000171814 0.000001302 0.000045342 0.000156796 0.000003703 0.000029904 -0.000138195 0.000004237 -0.000258836 0.000025185 0.000001988 -0.000111792 -0.000052177 -0.000000804 -0.000078468 0.000027540 -0.000001208 0.000094481 0.000019242 -0.000000775 0.000099785 -0.000067724 0.000000298 0.000163417 0.000002116 -0.000000401 -0.000054495 0.000384378 -0.000004426 0.000016712 -0.000055941 0.000000193 0.000021154 0.000055338 -0.000000222 0.000008756 0.000006389 0.000000002 0.000001076 -0.000063629 -0.000001361 -0.000031838 -0.000027582 -0.000001155 -0.000037796 0.000026268 -0.000001348 -0.000000651 0.000060529 -0.000001587 0.000066149 -0.000023028 0.000000075 144.08709999999996 AuxInfo=1/0/N:8,9,10,5,7,6,11,4,3,1,2/E:(1,2)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s4;s5s7;s5s6;s6s7;s1s2s5;s8;s9;s10;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000012062 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:8,9,10,5,7,6,11,4,3,1,2/E:(1,2)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s4;s5s7;s5s6;s6s7;s1s2s5;s8;s9;s10;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8385.inp" -scrdir="/scratch/" chk=000012062-Freq.chk nprocshared=8 mem=21GB #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 000012062 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000377 0.000089 0.002172 0.000649 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.205318e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 572.9127662735 126 296 126 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:8,9,10,5,7,6,11,4,3,1,2/E:(1,2)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s4;s5s7;s5s6;s6s7;s1s2s5;s8;s9;s10;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.317045 0.000000 6.117164 5.185399 0.000000 5.043533 6.126764 4.889294 0.000000 2.415696 2.449598 3.726401 3.724867 0.000000 4.862500 4.306676 1.396457 3.747613 2.446805 0.000000 4.192323 4.891667 3.747621 1.396924 2.444945 2.473544 0.000000 2.769793 3.702485 4.250220 2.443609 1.413803 2.853769 1.422538 0.000000 3.705340 2.886409 2.443413 4.246752 1.414217 1.421365 2.849837 2.470479 0.000000 5.043583 5.120922 2.445095 2.444200 2.810052 1.421354 1.420814 2.456544 2.453897 0.000000 1.408719 1.256982 4.918790 4.968766 1.486311 3.786538 3.818696 2.525354 2.475627 4.295766 0.000000 2.398906 3.999560 5.343379 2.703590 2.174560 3.946924 2.197356 1.093340 3.453072 3.456151 2.742902 0.000000 4.039589 2.545838 2.712276 5.341176 2.169254 2.202127 3.944261 3.449838 1.094821 3.458408 2.651078 4.337445 0.000000 6.114732 6.198557 2.680266 2.678676 3.908349 2.182703 2.182228 3.450037 3.447856 1.098297 5.394006 4.365190 4.369409 0.000000 6.965295 6.174741 1.015167 5.010920 4.550900 2.108651 4.078017 4.851569 3.369286 2.664322 5.833756 5.933514 3.724727 2.464629 0.000000 6.329830 5.032902 1.015260 5.795348 4.054927 2.102202 4.570480 4.846799 2.651127 3.366561 5.017890 5.922028 2.488659 3.692458 1.743947 0.000000 4.874335 6.312326 5.795741 1.015192 4.053967 4.571099 2.102970 2.650967 4.844204 3.366004 5.085562 2.479322 5.919102 3.690890 5.986282 6.658968 0.000000 6.036860 6.989089 5.010058 1.015151 4.549158 4.077035 2.108792 3.369660 4.847454 2.662681 5.875883 3.716121 5.932189 2.462008 4.923911 5.985217 1.743762 0.000000 0.994747 2.360602 6.868303 6.032217 3.261474 5.684144 5.181226 3.759340 4.426011 5.982250 1.959768 3.365672 4.562238 7.064566 7.763306 6.972836 5.826184 7.028674 0.000000 C7H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:8,9,10,5,7,6,11,4,3,1,2/E:(1,2)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s4;s5s7;s5s6;s6s7;s1s2s5;s8;s9;s10;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; 1.5372538 0.8458487 0.5456266 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17646 LenC2= 3218 LenP2D= 11497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.30D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -530.617751802846 -530.699864741006 -0.082112938161 -530.747676730203 -0.047811989197 -530.297202059663 0.450474670540 -530.827454536002 -0.530252476339 -530.856528158723 -0.029073622720 -530.864415812815 -0.007887654093 -530.864719173332 -0.000303360517 -530.864749821999 -0.000030648667 -530.864760865672 -0.000011043673 -530.864793336666 -0.000032470994 -530.864793173781 0.000000162885 -530.864793484108 -0.000000310327 -530.864793501321 -0.000000017213 -530.864793528817 -0.000000027496 -530.864793529339 -0.000000000522 -530.864793529379 -0.000000000040 -530.864793529386 -0.000000000007 -530.864793529392 -0.000000000006 -530.864793529 19 5.283586880463e+02 -2.387067270937e+03 7.549310230880e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104317. IVT= 68188 IEndB= 68188 NGot= 2818572288 MDV= 2786492100 LenX= 2786492100 LenY= 2786475783 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571968 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33060776. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.73D-15 1.67D-09 XBig12= 4.13D+02 1.38D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.73D-15 1.67D-09 XBig12= 1.05D+02 1.98D+00. 57 vectors produced by pass 2 Test12= 5.73D-15 1.67D-09 XBig12= 4.56D-01 1.36D-01. 57 vectors produced by pass 3 Test12= 5.73D-15 1.67D-09 XBig12= 3.90D-04 3.08D-03. 43 vectors produced by pass 4 Test12= 5.73D-15 1.67D-09 XBig12= 4.89D-08 3.86D-05. 7 vectors produced by pass 5 Test12= 5.73D-15 1.67D-09 XBig12= 2.95D-12 2.00D-07. 2 vectors produced by pass 6 Test12= 5.73D-15 1.67D-09 XBig12= 2.18D-15 8.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 280 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.941 -0.546 128.582 -0.010 0.005 41.346 251.680 -9.208 296.549 -0.019 0.013 58.789 (Enter /mnt/data/applications/G09/g09/l716.exe) PT395S 2017-04-17T02:02:42.000+02:00 -18.79731 -18.75110 -14.00514 -14.00466 -10.02386 -9.94952 -9.94938 -9.91488 -9.89562 -9.88951 -9.88876 -1.00154 -0.91959 -0.84256 -0.83196 -0.75257 -0.68122 -0.65324 -0.59773 -0.55442 -0.53455 -0.49236 -0.48117 -0.45782 -0.43532 -0.41305 -0.40230 -0.39578 -0.38464 -0.37228 -0.34259 -0.33501 -0.32054 -0.31367 -0.29729 -0.26388 -0.24646 -0.22106 -0.18200 -0.16318 -0.07262 -0.00318 0.02575 0.04976 0.05923 0.06026 0.09873 0.11531 0.11670 0.12412 0.16056 0.16831 0.17129 0.19430 0.21083 0.22487 0.23360 0.25598 0.27086 0.27727 0.28833 0.29648 0.30330 0.32581 0.34324 0.34604 0.37546 0.37855 0.38783 0.39436 0.40853 0.41684 0.42218 0.43333 0.44266 0.44881 0.45960 0.48019 0.48969 0.49517 0.52823 0.55211 0.58401 0.60382 0.65322 0.65934 0.66377 0.66886 0.67489 0.69485 0.70090 0.79555 0.80058 0.81048 0.82781 0.84911 0.86697 0.90087 0.93036 0.93975 0.95540 1.01404 1.01545 1.08002 1.11999 1.12672 1.13287 1.14946 1.26318 1.29273 1.36960 1.44483 1.46769 1.59954 1.73468 22.26124 22.49424 22.56087 22.61047 22.68618 22.71000 22.78655 31.49159 31.50308 41.47483 41.55778 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.445029 -0.262715 -0.714054 -0.715348 0.350441 0.587309 0.590898 -0.590283 -0.620931 -0.616341 0.098332 0.263299 0.260471 0.207553 0.302583 0.312261 0.310506 0.302539 0.378510 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C C C C C -0.066519 -0.262715 -0.099210 -0.102303 0.350441 0.587309 0.590898 -0.326985 -0.360460 -0.408788 0.098332 0.00000 -1.55972379e+00 5.72779867e-01 6.39669644e-04 1.34941446e+02 -5.46121375e-01 1.28581624e+02 -9.62769923e-03 4.75726130e-03 4.13456912e+01 -5.4138 -0.0008 -0.0006 -0.0004 5.2023 6.2284 61.0694 140.7092 168.5414 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.0669 140.7088 168.5413 214.4226 225.1708 286.7225 345.3595 356.4798 365.3106 368.6219 384.3590 389.3453 490.2829 496.0101 543.7684 561.3998 602.6767 619.6736 624.0323 687.3921 738.3947 848.4741 853.0818 895.6749 899.1701 974.8883 990.5884 1019.0727 1072.9275 1076.8364 1137.6609 1222.4592 1289.8709 1298.2139 1404.2599 1415.6442 1483.8715 1494.0754 1608.4982 1627.0412 1638.7576 1644.8024 1646.4785 3109.8865 3152.8114 3169.4573 3527.5450 3570.8876 3571.7071 3712.3396 3712.5840 9.8540 5.0499 5.7490 3.7038 3.3162 3.3179 1.2128 1.1466 1.1158 5.4695 1.0380 5.2428 2.8521 4.2488 5.3947 4.7915 1.4217 3.4146 4.5280 1.6383 4.2081 1.5727 1.5490 2.4225 6.0779 5.9216 2.3845 1.8376 1.4489 1.8338 1.3383 1.6761 1.7024 1.5759 5.4088 7.6664 4.6794 3.8334 5.3589 5.4158 1.2775 1.2525 4.7982 1.0909 1.0919 1.0923 1.0640 1.0448 1.0450 1.1041 1.1040 0.0217 0.0589 0.0962 0.1003 0.0991 0.1607 0.0852 0.0858 0.0877 0.4379 0.0903 0.4683 0.4039 0.6159 0.9398 0.8897 0.3043 0.7725 1.0389 0.4561 1.3518 0.6671 0.6642 1.1450 2.8953 3.3159 1.3786 1.1243 0.9827 1.2529 1.0205 1.4757 1.6688 1.5648 6.2842 9.0521 6.0706 5.0418 8.1689 8.4471 2.0214 1.9964 7.6638 6.2162 6.3948 6.4647 7.8005 7.8491 7.8543 8.9650 8.9658 1.1241 7.7995 1.3847 9.6728 0.0012 7.2828 4.4918 340.2322 255.6432 3.4614 4.8684 0.6481 25.9237 3.0407 11.6132 1.7887 128.1034 11.9853 43.3347 3.3048 56.3920 9.7503 3.8474 96.7688 49.3658 20.6781 46.7198 54.9099 39.1608 103.6718 103.6737 78.4700 30.3219 8.5159 147.3705 46.4509 44.1737 12.5622 79.0555 429.8068 276.4037 140.4507 97.8211 25.3700 4.7093 3.3889 36.6914 95.4328 29.5827 18.2673 22.7030 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.52 0.00 0.00 -0.49 0.00 0.00 0.19 0.00 0.00 -0.18 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.08 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.22 0.00 0.00 0.24 0.00 0.00 -0.24 0.00 0.00 -0.20 0.00 0.00 0.44 0.00 0.00 0.14 0.00 0.00 0.19 0.00 0.00 0.15 0.00 0.00 0.16 0.00 0.00 -0.30 0.00 0.00 -0.05 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