Gaussian 09 GINC-KIMIK2026 CBGUSER 000139129 EM64L-G09RevD.01 12-Jul-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 140.09839999999997 0 1 AuxInfo=1/0/N:10,8,9,6,7,11,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:17ON2N2C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;;s2s4;s4;s4;s6;s7;s8s9;s3s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14279.inp" -scrdir="/scratch/" chk=000139129.chk nprocshared=4 mem=7GB #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 000139129 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 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 0 2 2 0 0 0 0 0 0 0 0 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 (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 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 2 3 5 11 5 6 7 11 8 12 9 13 10 14 10 15 16 17 1.3962 1.3961 1.3317 1.3318 1.4357 1.395 1.3949 1.3929 1.3948 1.0872 1.3949 1.0874 1.3949 1.086 1.3949 1.0861 1.086 1.08 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 5 5 6 2 2 4 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 3 3 5 1 2 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 3 5 11 6 7 7 4 11 11 8 12 12 9 13 13 10 14 14 10 15 15 9 16 16 5 17 17 111.2137 104.3833 104.3883 120.0006 120.0055 119.994 121.7316 110.013 128.2553 120.0085 121.6456 118.3441 119.9968 121.6645 118.337 119.994 120.0239 119.982 120.0025 120.0184 119.9791 120.0042 119.9962 119.9995 110.0018 119.2446 130.7531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 1 1 1 1 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 4 4 12 12 4 4 13 13 6 6 14 14 7 7 15 15 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 2 3 5 5 11 11 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 5 11 4 11 5 17 2 11 2 11 8 12 8 12 9 13 9 13 3 17 3 17 10 14 10 14 10 15 10 15 9 16 9 16 8 16 8 16 0.0271 -0.0257 179.8903 -0.0177 0.014 179.793 -149.8957 29.9943 30.1101 -150.0 -179.9841 0.5201 0.0102 -179.4857 179.9887 0.4752 -0.0055 -179.519 0.0025 -179.743 -179.8979 0.3566 -0.0102 -179.8963 179.5022 -0.3839 0.0009 -179.8926 179.5304 -0.363 0.0055 -179.9947 179.8917 -0.1086 -0.0009 179.9993 179.8926 -0.1072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 102 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 17 17 17 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= 3081 NPrTT= 16180 LenC2= 2929 LenP2D= 10774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 9.54D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.01987 0.02063 0.02141 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02286 0.04955 0.06095 0.12815 0.15604 0.16000 0.16001 0.16066 0.16232 0.19949 0.22004 0.22108 0.23931 0.26179 0.26567 0.28261 0.32354 0.35131 0.35221 0.35267 0.35280 0.35453 0.36333 0.40297 0.42214 0.42599 0.42967 0.46474 0.46557 0.46587 0.50158 0.51054 0.57399 0.65431 RFO step: Lambda=-2.20258246D-07. 1 2 0.00087847 0.00000051 0.00000076 0.00000062 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 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 2.72382 2.75194 2.56313 2.53268 2.78324 2.68470 2.68779 2.74029 2.66627 2.07084 2.66151 2.06896 2.67157 2.06969 2.67575 2.06963 2.06989 2.05567 1.92505 1.83906 1.81630 2.10563 2.09736 2.08020 2.13770 1.89894 2.24655 2.10049 2.10099 2.08171 2.09900 2.07848 2.10571 2.09766 2.08983 2.09569 2.09964 2.08906 2.09449 2.08939 2.09650 2.09729 1.94541 2.08690 2.25087 0.00003 0.00012 3.14116 -0.00016 -0.00022 -3.14101 3.13516 -0.00676 -0.00640 3.13487 3.14157 -0.00031 -0.00006 3.14125 -3.14157 -0.00007 0.00006 3.14155 0.00025 3.14094 -3.14105 -0.00036 0.00003 -3.14151 -3.14129 0.00036 -0.00003 -3.14153 -3.14152 0.00016 0.00000 3.14157 3.14154 -0.00008 0.00000 -3.14157 3.14151 -0.00007 0.00021 -0.00022 -0.00005 -0.00007 0.00002 0.00002 0.00000 -0.00004 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00003 -0.00004 0.00006 0.00007 -0.00003 -0.00004 -0.00005 -0.00001 0.00006 0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00012 -0.00030 0.00010 0.00010 0.00002 0.00006 -0.00003 -0.00009 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00013 -0.00012 -0.00004 -0.00005 0.00002 0.00003 -0.00009 -0.00001 0.00011 -0.00002 -0.00009 0.00011 -0.00003 -0.00002 0.00005 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00004 -0.00004 0.00000 -0.00019 0.00011 0.00012 0.00019 0.00001 -0.00004 0.00006 -0.00002 0.00007 -0.00001 0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00013 -0.00008 -0.00006 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00057 -0.00048 0.00008 -0.00011 0.00004 0.00009 0.00002 -0.00007 -0.00007 -0.00006 -0.00004 -0.00002 -0.00001 -0.00001 -0.00005 -0.00001 -0.00001 -0.00002 -0.00015 -0.00012 0.00030 0.00022 -0.00012 -0.00010 -0.00031 0.00004 0.00026 0.00005 0.00006 -0.00011 0.00005 -0.00007 0.00002 0.00001 0.00008 -0.00009 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00008 -0.00013 0.00021 0.00010 -0.00003 -0.00013 -0.00012 -0.00005 0.00009 -0.00157 -0.00158 -0.00158 -0.00159 0.00000 0.00008 0.00000 0.00008 0.00002 0.00003 0.00002 0.00002 0.00012 -0.00004 0.00012 -0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00003 -0.00001 -0.00004 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00001 0.00001 0.00069 -0.00077 0.00019 -0.00001 0.00006 0.00015 -0.00002 -0.00015 -0.00011 -0.00007 -0.00003 -0.00002 0.00001 -0.00001 -0.00008 -0.00001 0.00000 -0.00004 -0.00002 -0.00023 0.00026 0.00017 -0.00010 -0.00007 -0.00040 0.00003 0.00037 0.00003 -0.00003 0.00000 0.00002 -0.00009 0.00007 -0.00001 0.00011 -0.00010 0.00001 0.00002 -0.00003 0.00002 -0.00003 0.00001 -0.00004 -0.00017 0.00021 -0.00009 0.00008 -0.00001 0.00006 -0.00004 0.00005 -0.00151 -0.00160 -0.00151 -0.00160 0.00001 0.00005 0.00001 0.00005 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00012 0.00007 -0.00004 -0.00002 0.00000 -0.00006 -0.00004 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00001 0.00001 2.72451 2.75116 2.56332 2.53267 2.78330 2.68485 2.68777 2.74014 2.66616 2.07077 2.66148 2.06894 2.67158 2.06968 2.67567 2.06962 2.06989 2.05563 1.92503 1.83883 1.81656 2.10580 2.09726 2.08013 2.13730 1.89897 2.24692 2.10052 2.10096 2.08171 2.09902 2.07839 2.10577 2.09765 2.08994 2.09559 2.09965 2.08908 2.09446 2.08941 2.09647 2.09730 1.94538 2.08672 2.25108 -0.00006 0.00020 3.14115 -0.00010 -0.00026 -3.14096 3.13365 -0.00836 -0.00791 3.13326 3.14158 -0.00025 -0.00004 3.14131 -3.14156 -0.00008 0.00007 3.14155 0.00024 3.14083 -3.14098 -0.00039 0.00001 -3.14151 -3.14134 0.00032 -0.00006 -3.14155 -3.14154 0.00016 0.00000 3.14157 3.14152 -0.00010 0.00003 -3.14155 3.14151 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000040 0.004379 0.000878 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.095039e-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 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 2 3 5 11 5 6 7 11 8 12 9 13 10 14 10 15 16 17 1.4414 1.4563 1.3564 1.3402 1.4728 1.4207 1.4223 1.4501 1.4109 1.0958 1.4084 1.0948 1.4137 1.0952 1.4159 1.0952 1.0953 1.0878 -DE/DX = 0.0002|-DE/DX = -0.0002|-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 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 2 1 1 5 5 6 2 2 4 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 3 3 5 1 2 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 3 5 11 6 7 7 4 11 11 8 12 12 9 13 13 10 14 14 10 15 15 9 16 16 5 17 17 110.2974 105.3706 104.0665 120.6436 120.1697 119.1867 122.4811 108.8014 128.7176 120.3491 120.3778 119.2731 120.2636 119.0882 120.6482 120.1872 119.7384 120.0744 120.3003 119.6945 120.0052 119.7131 120.1208 120.1661 111.4641 119.5704 128.9655 -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 = -0.0001|-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 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 3 2 1 1 1 1 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 4 4 12 12 4 4 13 13 6 6 14 14 7 7 15 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 2 3 5 5 11 11 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 5 11 4 11 5 17 2 11 2 11 8 12 8 12 9 13 9 13 3 17 3 17 10 14 10 14 10 15 10 15 9 16 9 16 8 16 8 0.0016 0.007 179.9754 -0.0091 -0.0126 -179.9663 179.6316 -0.3873 -0.3666 179.6145 179.9986 -0.0176 -0.0032 179.9806 -179.9985 -0.0042 0.0033 179.9975 0.0145 179.9628 -179.9687 -0.0204 0.0016 -179.9951 -179.9824 0.0209 -0.0017 -179.9967 -179.9959 0.0091 0.0 179.999 179.9967 -0.0043 0.0 -179.9989 179.995 -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 0 140.09839999999997 AuxInfo=1/0/N:10,8,9,6,7,11,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:17ON2N2C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;;s2s4;s4;s4;s6;s7;s8s9;s3s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.396244 0.000000 1.396131 2.304215 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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 1.13282 0.85864 1.00346 0.91131 1.06907 1.02751 1.20640 0.26606 0.24258 0.40748 1.16026 0.82962 0.93926 0.83034 0.74438 1.09852 0.92074 0.01074 0.24604 0.26293 1.16032 0.82966 0.94733 0.80942 1.12488 0.76685 0.85655 0.21018 0.04390 0.24424 1.17425 0.81389 0.75914 0.36635 0.90233 0.94252 0.81020 -0.12201 -0.25303 0.18873 1.17427 0.81377 0.78119 0.34452 0.96296 0.86717 0.82146 -0.08416 0.05158 0.21048 1.17434 0.81400 0.75270 0.54467 0.93556 0.92954 0.77110 0.09033 0.14592 0.23407 1.17435 0.81400 0.75458 0.54421 0.93693 0.93570 0.76001 0.07883 0.15477 0.21934 1.17438 0.81412 0.75699 0.50513 0.92790 0.93712 0.76132 0.01048 0.10822 0.23244 1.17438 0.81412 0.75698 0.51200 0.93091 0.93657 0.75793 0.00863 0.10224 0.23230 1.17439 0.81413 0.75868 0.51156 0.95154 0.91566 0.75393 0.15446 -0.02330 0.22225 1.17429 0.81401 0.77402 0.48964 0.85662 0.96841 0.83036 0.07322 0.18986 0.21110 0.52012 0.23955 0.51600 0.21564 0.51963 0.24196 0.51944 0.24035 0.51961 0.23963 0.50907 0.19800 -4.1467 1.9799 0.7791 4.6607 -68.8275 -57.1947 -65.5139 2.8651 0.9606 -2.0882 -4.9821 6.6506 -1.6685 2.8651 0.9606 -2.0882 -75.9597 6.2816 -1.3297 -9.2950 -1.8669 -0.6106 10.8948 -0.3886 3.9474 2.0705 -1958.9295 -379.4297 -93.0826 -24.5480 -8.9053 10.7547 -4.2471 -2.8803 4.6447 -371.0562 -348.9687 -88.5888 -13.9659 6.2238 -0.8186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:10,8,9,6,7,11,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:17ON2N2C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;;s2s4;s4;s4;s6;s7;s8s9;s3s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.441384 0.000000 1.456262 2.377934 0.000000 3.650532 2.480826 3.732628 0.000000 2.225687 1.356352 2.306799 1.472828 0.000000 4.721017 3.762671 4.411009 1.420684 2.514074 0.000000 4.323743 2.917284 4.795038 1.422318 2.509538 2.451962 0.000000 6.032631 4.936484 5.814739 2.456557 3.806961 1.410930 2.827288 0.000000 5.724946 4.325326 6.107980 2.454741 3.801213 2.825034 1.408408 2.447028 0.000000 6.457502 5.166705 6.541874 2.839623 4.312444 2.448538 2.449658 1.413736 1.415947 0.000000 2.205824 2.282599 1.340235 2.635100 1.450099 3.105297 3.892485 4.515649 5.085566 5.342923 0.000000 4.758570 4.097499 4.115742 2.189477 2.744473 1.095843 3.450244 2.168791 3.920816 3.436035 2.778871 0.000000 4.005813 2.570253 4.794781 2.176184 2.713303 3.440314 1.094845 3.922091 2.180459 3.445583 4.162898 4.351749 0.000000 6.893916 5.898832 6.502008 3.446599 4.685298 2.173319 3.922517 1.095231 3.441053 2.179456 5.167106 2.490052 5.017312 0.000000 6.412382 4.975334 6.964753 3.445101 4.678217 3.920231 2.170552 3.440203 1.095198 2.180677 6.036190 5.016013 2.509074 4.347488 0.000000 7.546751 6.239186 7.631532 3.934961 5.407782 3.440953 3.441609 2.180042 2.182520 1.095338 6.417988 4.338500 4.351287 2.512250 2.514050 0.000000 3.246683 3.338803 2.102029 3.070424 2.295666 3.031925 4.462854 4.393335 5.475388 5.453005 1.087815 2.341076 4.935096 4.831099 6.505801 6.471470 0.000000 3.4751641 0.6581561 0.5533585 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3081 NPrTT= 16180 LenC2= 2915 LenP2D= 10682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 9.78D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -492.307808632524 -492.251828027631 0.055980604893 -492.419826995056 -0.167998967424 -492.432955914830 -0.013128919774 -492.446512983016 -0.013557068186 -492.450232948897 -0.003719965881 -492.450894697931 -0.000661749034 -492.450944156458 -0.000049458527 -492.450950387521 -0.000006231063 -492.450925101228 0.000025286293 -492.450925073038 0.000000028190 -492.450925197047 -0.000000124009 -492.450925212180 -0.000000015132 -492.450925224400 -0.000000012220 -492.450925224722 -0.000000000322 -492.450925224751 -0.000000000030 -492.450925224757 -0.000000000006 -492.450925224760 -0.000000000002 -492.450925225 18 4.909903180712e+02 -2.231515140638e+03 7.061435213125e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29191129. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.63141839e+00 7.78954963e-01 3.06516273e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.030777781 -0.021973977 -0.006924122 -0.008291985 -0.026718205 -0.008682937 0.020685654 0.021542642 0.007633123 -0.000006668 -0.000472253 0.001011266 -0.022582556 -0.006932868 -0.002621794 -0.004267806 0.014570328 -0.001076023 -0.006301466 -0.016766804 0.002502977 -0.004268534 0.009360695 -0.001629102 -0.003299029 -0.008804666 0.001196749 -0.013857188 0.000453250 -0.000213597 0.014387050 0.030176727 0.007923559 0.005452104 0.003654467 -0.001285600 0.006612323 -0.001942182 0.000165215 -0.002907949 0.005435122 -0.001165403 -0.002744877 -0.005336070 0.001141978 -0.006592759 0.000142645 0.000051795 -0.002794094 0.003611150 0.001971917 0.030777781 0.011043062 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -492.461949438935 -492.462042862219 -0.000093423284 -492.462041578794 0.000001283425 -492.462043171029 -0.000001592235 -492.462044443294 -0.000001272265 -492.462039116367 0.000005326927 -492.462039292669 -0.000000176302 -492.462039241276 0.000000051393 -492.462039298803 -0.000000057527 -492.462039300638 -0.000000001835 -492.462039300801 -0.000000000163 -492.462039300824 -0.000000000023 -492.462039300831 -0.000000000006 -492.462039301 13 4.901745812857e+02 -2.208442866565e+03 6.951708523188e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29189548. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 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 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 -18.880256 -14.084543 -14.077954 -9.980059 -9.970589 -9.949587 -9.933364 -9.928858 -9.928554 -9.926848 -9.926487 -1.077495 -0.846570 -0.825632 -0.792226 -0.706575 -0.697772 -0.605804 -0.598342 -0.559441 -0.545764 -0.499541 -0.464824 -0.444310 -0.432409 -0.419518 -0.403796 -0.395365 -0.360793 -0.356370 -0.330855 -0.327553 -0.305522 -0.302710 -0.293825 -0.274332 -0.248680 -0.235510 -0.111795 -0.074136 -0.056972 -0.007691 0.005412 0.031885 0.074756 0.094028 0.097041 0.113598 0.118426 0.129794 0.150731 0.179533 0.187363 0.194122 0.206913 0.224189 0.241549 0.252796 0.267929 0.274137 0.283196 0.305813 0.306895 0.328522 0.336096 0.347389 0.356417 0.364837 0.371489 0.381768 0.392822 0.395376 0.401899 0.420731 0.433951 0.437183 0.453715 0.466190 0.480751 0.503608 0.520042 0.521038 0.555211 0.571699 0.573182 0.585883 0.613502 0.635152 0.647419 0.693113 0.693816 0.723874 0.777464 0.851786 0.891933 0.895136 0.921044 0.933921 0.948126 0.974233 1.027682 1.091016 1.121926 1.129950 1.193791 1.270588 1.282350 1.344148 1.414560 1.474723 1.623493 22.243374 22.463346 22.533207 22.555615 22.592069 22.660967 22.676055 22.753076 31.400530 31.475173 41.407807 29.116183 22.047420 22.046346 15.952043 15.951713 15.954580 15.954678 15.955843 15.956067 15.955320 15.955018 2.339235 2.186209 2.087774 1.686962 1.719139 1.616228 1.762333 1.713820 1.618732 1.692456 1.154435 1.398958 1.499956 1.500863 1.460275 1.364643 1.200088 2.193879 1.088880 1.614333 1.486160 2.005513 1.492647 1.707508 2.056016 1.143496 1.451543 2.115521 1.585938 1.445467 3.047106 1.740578 3.113274 1.398587 1.789378 1.181576 1.240261 1.210937 1.249334 1.388284 1.468207 1.077697 1.170390 1.706931 1.188455 1.287197 1.515610 1.890606 1.302766 1.708480 1.349808 1.705003 1.364865 1.448786 1.857155 1.617943 1.511108 1.884390 1.954609 1.514952 2.240122 2.078469 2.494273 1.560938 2.036159 2.635580 1.560449 2.131060 2.380133 1.952732 2.070894 2.212091 1.952606 2.193788 2.312237 2.960290 2.432823 2.212923 2.574166 2.441551 2.257343 2.258290 2.500802 2.923116 2.860772 2.759449 2.871765 2.742911 2.823998 3.056668 2.721459 2.616514 2.951509 2.645593 2.771777 3.474448 3.269261 3.911078 3.112952 4.936061 57.415010 57.412520 57.406096 57.403102 57.398649 57.396775 57.391573 57.380170 80.067995 80.065178 105.846971 4.901745812857D+02 PT771.700S 2017-07-12T07:53:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C C C H H H H H H -0.125328 -0.042812 0.006673 0.417623 0.056761 -0.392230 -0.372729 -0.228104 -0.226042 -0.233289 -0.381525 0.240337 0.268360 0.238409 0.240208 0.240756 0.292931 0.00000 -9.94959 -9.93336 -9.92886 -9.92855 -9.92685 -9.92649 -1.07750 -0.84657 -0.82563 -0.79223 -0.70657 -0.69777 -0.60580 -0.59834 -0.55944 -0.54576 -0.49954 -0.46482 -0.44431 -0.43241 -0.41952 -0.40380 -0.39537 -0.36079 -0.35637 -0.33085 -0.32755 -0.30552 -0.30271 -0.29382 -0.27433 -0.24868 -0.23551 -0.11179 -0.07414 -0.05697 -0.00769 0.00541 0.03189 0.07476 0.09403 0.09704 0.11360 0.11843 0.12979 0.15073 0.17953 0.18736 0.19412 0.20691 0.22419 0.24155 0.25280 0.26793 0.27414 0.28320 0.30581 0.30690 0.32852 0.33610 0.34739 0.35642 0.36484 0.37149 0.38177 0.39282 0.39538 0.40190 0.42073 0.43395 0.43718 0.45372 0.46619 0.48075 0.50361 0.52004 0.52104 0.55521 0.57170 0.57318 0.58588 0.61350 0.63515 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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 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 1 O 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 1.13294 0.85855 1.01026 0.92840 1.03454 0.97789 1.24026 0.27595 0.24109 0.44416 1.16035 0.82956 0.94105 0.85347 0.73528 1.09939 0.89009 0.02223 0.25096 0.27895 1.16044 0.82955 0.95272 0.83765 1.10601 0.73734 0.86051 0.20888 0.03354 0.27804 1.17434 0.81393 0.75530 0.42625 0.87937 0.93426 0.79776 -0.12083 -0.26525 0.21485 1.17440 0.81384 0.77777 0.40388 0.93893 0.85030 0.80041 -0.08478 0.02106 0.23654 1.17438 0.81402 0.75193 0.56321 0.92684 0.92522 0.75887 0.07484 0.12457 0.24483 1.17439 0.81404 0.75408 0.56160 0.92972 0.93526 0.74505 0.06576 0.14685 0.22315 1.17441 0.81414 0.75634 0.52162 0.91766 0.93578 0.75227 0.01524 0.09828 0.24014 1.17442 0.81414 0.75610 0.52978 0.92200 0.93505 0.74772 0.00945 0.09197 0.24046 1.17444 0.81416 0.75851 0.52925 0.94419 0.91000 0.74233 0.14873 -0.02937 0.23693 1.17437 0.81404 0.77543 0.50016 0.84806 0.97153 0.79628 0.05898 0.17316 0.22584 0.51699 0.26270 0.51203 0.21646 0.51518 0.25130 0.51497 0.24919 0.51498 0.24854 0.50636 0.21629 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C C C H H H H H H -0.144035 -0.061329 -0.004673 0.390008 0.067638 -0.358724 -0.349896 -0.225879 -0.221091 -0.229171 -0.337855 0.220314 0.271511 0.233517 0.235840 0.236475 0.277351 0.00000 -1.75094451e+00 8.55895060e-01 -9.75077610e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4505 2.1755 -0.2478 4.9599 -69.2438 -56.9433 -66.4741 3.5139 -0.5845 -0.3735 -5.0234 7.2771 -2.2537 3.5139 -0.5845 -0.3735 -84.9185 10.2103 -11.7527 -11.4908 -0.0823 -6.7697 11.1145 -1.3586 -4.8056 1.6998 -2057.7541 -407.3195 -73.8118 -23.0276 -24.7855 15.2548 8.8330 -19.3622 13.4912 -391.8376 -365.1007 -96.1658 1.6285 -8.7331 -3.4342 0 -492.4620393 8.212E-9 7.335E-5 -3.7347849,5.4103631,-1.6755782,2.6125083,-0.4345917,-0.2776841 C01 [X(C8H6N2O1)] -1.7509445 0.8558951 -0.0975078 @ 0.000249281 0.000271538 -0.000016142 -0.000253302 -0.000042583 -0.000007427 -0.000117563 -0.000193754 0.000024782 0.000033743 -0.000016347 -0.000001137 0.000072127 0.000030541 0.000024469 -0.000029620 -0.000015418 0.000011703 -0.000010961 0.000020750 -0.000009604 0.000034208 0.000026700 -0.000001697 0.000009826 -0.000002205 -0.000001647 0.000001788 -0.000010647 -0.000000276 0.000034511 -0.000055719 -0.000020729 -0.000037168 -0.000007593 -0.000004500 -0.000014385 0.000005358 0.000001192 -0.000006316 -0.000012498 0.000001712 -0.000003362 0.000010902 -0.000003012 0.000003856 0.000004619 -0.000000445 0.000033336 -0.000013643 0.000002756 140.09839999999997 AuxInfo=1/0/N:10,8,9,6,7,11,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:17ON2N2C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;;s2s4;s4;s4;s6;s7;s8s9;s3s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000139129 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H6N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:10,8,9,6,7,11,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:17ON2N2C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;;s2s4;s4;s4;s6;s7;s8s9;s3s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14854.inp" -scrdir="/scratch/" chk=000139129-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 000139129 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 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 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000285 0.000075 0.017409 0.004086 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.234097e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 530.6353551382 122 288 122 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:10,8,9,6,7,11,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:17ON2N2C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;;s2s4;s4;s4;s6;s7;s8s9;s3s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.441385 0.000000 1.456263 2.377935 0.000000 3.650533 2.480825 3.732628 0.000000 2.225688 1.356352 2.306799 1.472828 0.000000 4.721017 3.762672 4.411010 1.420685 2.514074 0.000000 4.323743 2.917284 4.795039 1.422318 2.509538 2.451962 0.000000 6.032631 4.936483 5.814739 2.456557 3.806960 1.410930 2.827287 0.000000 5.724947 4.325326 6.107980 2.454740 3.801213 2.825034 1.408408 2.447028 0.000000 6.457503 5.166705 6.541875 2.839623 4.312444 2.448538 2.449658 1.413736 1.415947 0.000000 2.205825 2.282600 1.340236 2.635100 1.450099 3.105296 3.892485 4.515649 5.085566 5.342923 0.000000 4.758570 4.097499 4.115742 2.189477 2.744473 1.095842 3.450244 2.168791 3.920816 3.436035 2.778871 0.000000 4.005813 2.570253 4.794781 2.176183 2.713303 3.440314 1.094845 3.922090 2.180459 3.445583 4.162897 4.351749 0.000000 6.893917 5.898832 6.502009 3.446599 4.685298 2.173319 3.922517 1.095232 3.441053 2.179456 5.167105 2.490052 5.017312 0.000000 6.412382 4.975334 6.964753 3.445100 4.678217 3.920232 2.170551 3.440203 1.095198 2.180677 6.036190 5.016013 2.509075 4.347488 0.000000 7.546752 6.239186 7.631532 3.934962 5.407782 3.440954 3.441609 2.180043 2.182520 1.095338 6.417988 4.338500 4.351287 2.512250 2.514049 0.000000 3.246684 3.338803 2.102029 3.070424 2.295665 3.031925 4.462854 4.393335 5.475388 5.453005 1.087814 2.341076 4.935095 4.831100 6.505801 6.471471 0.000000 C8H6N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:10,8,9,6,7,11,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:17ON2N2C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;;s2s4;s4;s4;s6;s7;s8s9;s3s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 3.4751634 0.6581561 0.5533585 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= 3081 NPrTT= 16180 LenC2= 2915 LenP2D= 10682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 9.78D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -492.336407965058 -492.263382494097 0.073025470961 -492.430997854492 -0.167615360394 -492.436038486085 -0.005040631593 -492.456414852577 -0.020376366492 -492.460894727781 -0.004479875204 -492.461949671401 -0.001054943620 -492.462038851714 -0.000089180314 -492.462048239765 -0.000009388050 -492.462038411691 0.000009828073 -492.462038354879 0.000000056812 -492.462038576319 -0.000000221440 -492.462038616669 -0.000000040350 -492.462038649747 -0.000000033078 -492.462038650756 -0.000000001009 -492.462038650927 -0.000000000170 -492.462038650968 -0.000000000042 -492.462038650970 -0.000000000002 -492.462038651 18 4.901745695704e+02 -2.208442782463e+03 6.951708191034e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29189748. IVT= 64900 IEndB= 64900 NGot= 939524096 MDV= 911307941 LenX= 911307941 LenY= 911292616 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= 7503 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29181165. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.91D-15 1.85D-09 XBig12= 4.07D+02 1.22D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.91D-15 1.85D-09 XBig12= 1.74D+02 3.67D+00. 51 vectors produced by pass 2 Test12= 5.91D-15 1.85D-09 XBig12= 8.50D-01 1.55D-01. 51 vectors produced by pass 3 Test12= 5.91D-15 1.85D-09 XBig12= 7.18D-04 4.48D-03. 42 vectors produced by pass 4 Test12= 5.91D-15 1.85D-09 XBig12= 2.06D-07 6.27D-05. 13 vectors produced by pass 5 Test12= 5.91D-15 1.85D-09 XBig12= 2.41D-11 7.93D-07. 2 vectors produced by pass 6 Test12= 5.91D-15 1.85D-09 XBig12= 2.41D-15 6.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 261 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.399 -0.228 103.072 -0.001 -0.005 40.136 319.367 17.371 247.702 0.062 0.092 58.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT451.300S 2017-07-12T07:55:18.000+02:00 -18.88026 -14.08454 -14.07795 -9.98006 -9.97059 -9.94959 -9.93336 -9.92886 -9.92856 -9.92685 -9.92649 -1.07749 -0.84657 -0.82563 -0.79223 -0.70657 -0.69777 -0.60580 -0.59834 -0.55944 -0.54576 -0.49954 -0.46482 -0.44431 -0.43241 -0.41952 -0.40380 -0.39537 -0.36079 -0.35637 -0.33085 -0.32755 -0.30552 -0.30271 -0.29382 -0.27433 -0.24868 -0.23551 -0.11179 -0.07414 -0.05697 -0.00769 0.00541 0.03189 0.07476 0.09403 0.09704 0.11360 0.11843 0.12979 0.15073 0.17954 0.18737 0.19413 0.20691 0.22419 0.24157 0.25280 0.26793 0.27414 0.28320 0.30582 0.30689 0.32852 0.33609 0.34738 0.35641 0.36484 0.37148 0.38176 0.39283 0.39538 0.40188 0.42072 0.43395 0.43718 0.45371 0.46619 0.48076 0.50361 0.52004 0.52104 0.55520 0.57171 0.57317 0.58587 0.61350 0.63514 0.64742 0.69310 0.69382 0.72386 0.77746 0.85179 0.89194 0.89513 0.92105 0.93394 0.94813 0.97425 1.02767 1.09102 1.12193 1.12999 1.19379 1.27060 1.28236 1.34415 1.41454 1.47471 1.62349 22.24337 22.46335 22.53321 22.55562 22.59207 22.66097 22.67606 22.75308 31.40053 31.47517 41.40781 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C C C H H H H H H -0.144035 -0.061329 -0.004674 0.389974 0.067648 -0.358712 -0.349876 -0.225876 -0.221079 -0.229185 -0.337869 0.220322 0.271509 0.233514 0.235835 0.236482 0.277351 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.144035 -0.061329 -0.004674 0.389974 0.067648 -0.138390 -0.078367 0.007638 0.014756 0.007297 -0.060518 0.00000 1.75500118e+00 8.53121190e-01 4.08655962e-03 1.55399267e+02 -2.27518775e-01 1.03071712e+02 -9.31221409e-04 -5.42384812e-03 4.01358584e+01 -4.3796 -3.6243 -0.0010 -0.0007 -0.0002 9.1781 30.5833 111.3702 152.3440 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 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 30.5383 111.3690 152.3356 286.8927 338.9481 398.3339 422.0616 493.6081 579.0899 614.3910 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