Gaussian 09 GINC-KIMIK2124 CBGUSER 000065154 EM64L-G09RevD.01 30-May-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 162.08579999999995 0 1 AuxInfo=1/0/N:9,8,11,12,10,7,4,5,3,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.1,12.1/rA:17O1O1NNNN2NC3C3C3C3C3HHHHH/rB:;;;;;;s3s5;s4s8;s1s3s4;s2s6s9;s5s6s7;s3;s4;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17530.inp" -scrdir="/scratch/" chk=000065154.chk nprocshared=8 mem=31GB #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 000065154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 10 11 8 10 13 9 10 14 8 12 15 11 12 12 16 17 9 11 1.2208 1.2268 1.3731 1.4283 1.0126 1.3638 1.4252 1.0123 1.3609 1.3842 1.0129 1.3937 1.3158 1.3713 1.0141 1.0141 1.3386 1.4756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 9 9 10 8 8 12 11 12 12 16 3 3 5 4 4 8 1 1 3 2 2 6 5 5 6 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 10 13 13 10 14 14 12 15 15 12 16 17 17 5 9 9 8 11 11 3 4 4 6 9 9 6 7 7 109.0454 124.5382 126.4164 107.903 125.3421 126.7549 118.9598 118.4411 122.5991 120.1574 121.1745 121.4283 117.3972 131.8831 108.0461 120.0707 110.8846 127.8745 121.2409 127.9072 127.9719 104.1208 123.9522 120.3072 115.7405 123.8306 113.6184 122.551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D39 D40 10 10 13 13 8 8 13 13 10 10 14 14 9 9 14 14 12 12 15 15 8 8 15 15 12 12 11 11 16 16 17 17 3 3 5 5 4 4 8 8 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 11 11 12 12 12 12 12 12 9 9 9 9 11 11 11 11 5 9 5 9 1 4 1 4 8 11 8 11 1 3 1 3 3 9 3 9 6 7 6 7 2 9 5 7 5 6 5 6 4 11 4 11 2 6 2 6 179.9807 -0.0062 -0.003 -179.9899 -179.9628 0.0039 0.0205 179.9872 -0.0037 -179.9946 179.9783 -0.0125 179.9664 -0.0002 -0.0153 -179.9819 -179.9995 -0.0139 0.0238 -179.9906 0.0246 179.988 -179.9997 -0.0363 179.9309 0.0218 -0.029 -179.9893 -179.9952 -0.0312 0.0618 -179.9742 0.0062 179.9977 -179.9826 0.009 0.0649 179.9776 -179.9252 -0.0125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 102 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= 3403 NPrTT= 18033 LenC2= 3202 LenP2D= 11647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.40D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01339 0.01507 0.01603 0.01729 0.01779 0.01918 0.02042 0.02070 0.02071 0.02145 0.02221 0.02277 0.02423 0.05627 0.13056 0.14063 0.16000 0.16015 0.16083 0.19978 0.22409 0.23998 0.24416 0.24935 0.25020 0.25426 0.26434 0.31499 0.36229 0.37172 0.40752 0.45191 0.45312 0.45454 0.45546 0.45584 0.45893 0.47158 0.51290 0.51433 0.53853 0.54913 0.61664 0.85836 0.93930 RFO step: Lambda=-8.06588716D-07. 1 2 0.00048976 0.00000028 0.00000093 0.00000089 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.37324 2.39599 2.62823 2.73090 1.92348 2.66356 2.65195 1.92419 2.62567 2.67783 1.92758 2.70070 2.50288 2.61388 1.92250 1.91988 2.62183 2.75787 1.91468 2.25639 2.11211 1.94448 2.17239 2.16631 2.02351 2.12829 2.13139 2.13828 2.02282 2.16751 2.09286 2.27032 1.89757 2.11529 1.86111 2.28268 2.13940 2.20214 2.27411 1.80693 2.14549 2.15881 1.97888 2.17101 2.02503 2.08715 3.14158 0.00001 -0.00003 3.14158 3.14157 -0.00002 -0.00001 3.14159 -0.00002 -3.14157 3.14156 0.00001 -3.14156 0.00002 0.00005 -3.14156 3.14157 -0.00005 -0.00002 3.14155 0.00003 -3.14154 -3.14157 0.00004 -3.14152 -0.00012 0.00007 -3.14155 3.14157 0.00000 0.00044 -3.14113 0.00001 3.14156 -3.14157 -0.00001 -0.00016 -3.14155 3.14149 0.00010 -0.00029 -0.00026 0.00016 0.00020 0.00001 0.00001 0.00016 0.00003 0.00011 0.00009 0.00005 0.00021 -0.00003 0.00003 -0.00005 0.00005 -0.00001 0.00008 0.00007 -0.00005 -0.00001 0.00007 -0.00010 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00018 -0.00008 -0.00010 0.00010 -0.00006 -0.00004 0.00006 -0.00015 0.00009 0.00004 0.00010 -0.00014 0.00006 0.00002 -0.00008 0.00002 -0.00005 0.00003 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00024 -0.00025 0.00008 0.00020 0.00003 -0.00024 0.00054 0.00003 -0.00014 -0.00018 0.00012 0.00000 -0.00001 -0.00013 -0.00008 0.00008 -0.00009 0.00035 -0.00007 -0.00031 0.00038 -0.00016 -0.00018 0.00034 0.00011 -0.00015 0.00003 -0.00007 0.00074 -0.00042 -0.00033 0.00014 0.00003 -0.00017 0.00024 -0.00039 0.00016 0.00002 0.00001 -0.00003 0.00024 -0.00007 -0.00016 0.00013 -0.00040 0.00027 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00018 -0.00022 0.00011 0.00044 -0.00002 0.00019 -0.00017 0.00003 0.00022 0.00035 -0.00002 0.00053 -0.00012 0.00016 -0.00006 0.00003 -0.00008 -0.00016 0.00044 -0.00007 -0.00037 0.00037 -0.00042 0.00004 -0.00004 0.00017 -0.00014 0.00003 0.00064 -0.00026 -0.00039 0.00039 -0.00031 -0.00008 0.00004 -0.00030 0.00027 0.00010 0.00044 -0.00054 0.00002 0.00014 -0.00016 -0.00002 0.00004 -0.00002 0.00001 0.00003 0.00001 0.00003 0.00007 0.00001 0.00007 0.00001 0.00007 0.00003 0.00004 0.00000 -0.00011 -0.00005 -0.00008 -0.00001 0.00002 0.00000 -0.00003 -0.00006 0.00005 -0.00010 0.00010 -0.00005 -0.00004 0.00006 -0.00008 0.00008 0.00009 -0.00005 0.00001 -0.00013 -0.00006 -0.00003 -0.00004 -0.00001 0.00013 0.00002 0.00009 -0.00002 -0.00043 -0.00047 0.00019 0.00064 0.00001 -0.00005 0.00037 0.00006 0.00008 0.00017 0.00010 0.00053 -0.00013 0.00002 -0.00013 0.00011 -0.00016 0.00019 0.00037 -0.00037 0.00001 0.00021 -0.00060 0.00039 0.00008 0.00003 -0.00010 -0.00004 0.00139 -0.00067 -0.00071 0.00054 -0.00029 -0.00025 0.00027 -0.00070 0.00043 0.00012 0.00045 -0.00057 0.00025 0.00007 -0.00032 0.00011 -0.00036 0.00025 0.00001 0.00003 0.00001 0.00002 0.00005 0.00000 0.00006 0.00000 0.00005 0.00002 0.00003 0.00000 -0.00008 -0.00003 -0.00007 -0.00001 0.00002 0.00000 -0.00004 -0.00006 0.00004 -0.00008 0.00009 -0.00003 -0.00004 0.00005 -0.00006 0.00006 0.00007 -0.00004 -0.00001 -0.00012 -0.00005 -0.00002 -0.00003 0.00000 0.00011 0.00002 0.00008 -0.00002 2.37282 2.39552 2.62842 2.73155 1.92349 2.66352 2.65232 1.92425 2.62575 2.67800 1.92768 2.70123 2.50276 2.61391 1.92237 1.91999 2.62166 2.75806 1.91505 2.25601 2.11212 1.94470 2.17179 2.16670 2.02359 2.12832 2.13128 2.13823 2.02421 2.16684 2.09214 2.27086 1.89729 2.11504 1.86138 2.28198 2.13982 2.20226 2.27456 1.80636 2.14574 2.15888 1.97857 2.17111 2.02467 2.08741 3.14159 0.00004 -0.00003 -3.14158 -3.14157 -0.00002 0.00005 -3.14159 0.00003 -3.14155 3.14159 0.00001 3.14154 0.00000 -0.00002 -3.14157 3.14158 -0.00005 -0.00006 3.14149 0.00006 3.14156 -3.14148 0.00002 -3.14156 -0.00007 0.00001 -3.14149 -3.14154 -0.00004 0.00043 -3.14125 -0.00004 3.14154 3.14159 -0.00002 -0.00004 -3.14153 3.14156 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000287 0.000076 0.002008 0.000490 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.249649e-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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 10 11 8 10 13 9 10 14 8 12 15 11 12 12 16 17 9 11 1.2559 1.2679 1.3908 1.4451 1.0179 1.4095 1.4033 1.0182 1.3894 1.417 1.02 1.4291 1.3245 1.3832 1.0173 1.016 1.3874 1.4594 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 8 8 10 9 9 10 8 8 12 11 12 12 16 3 3 5 4 4 8 1 1 3 2 2 6 5 5 6 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 10 13 13 10 14 14 12 15 15 12 16 17 17 5 9 9 8 11 11 3 4 4 6 9 9 6 7 7 109.7034 129.2815 121.0151 111.4107 124.4687 124.1206 115.9386 121.942 122.1194 122.5143 115.8991 124.189 119.9119 130.0798 108.7229 121.1974 106.6337 130.7879 122.5785 126.1735 130.2972 103.5294 122.9274 123.6908 113.3817 124.3895 116.0255 119.585 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D38 D39 10 10 13 13 8 8 13 13 10 10 14 14 9 9 14 14 12 12 15 15 8 8 15 15 12 12 11 11 16 16 17 17 3 3 5 5 4 4 8 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 8 8 8 8 10 10 10 10 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 11 11 12 12 12 12 12 12 9 9 9 9 11 11 11 5 9 5 9 1 4 1 4 8 11 8 11 1 3 1 3 3 9 3 9 6 7 6 7 2 9 5 7 5 6 5 6 4 11 4 11 2 6 2 179.9992 0.0004 -0.0018 -180.0006 -180.0016 -0.001 -0.0007 -180.0001 -0.0011 -179.9985 179.9982 0.0008 180.0019 0.0013 0.0026 -179.998 179.9985 -0.0029 -0.0013 179.9974 0.0015 180.0027 -179.9988 0.0025 -179.9956 -0.0071 0.0039 -179.9974 -180.0011 0.0002 0.0254 -179.9734 0.0004 179.998 180.0015 -0.0008 -0.0089 -179.9973 179.994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.08579999999995 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0.00522 0.00410 0.01268 -0.00074 0.00494 -0.00002 -0.00012 -0.00001 0.00045 -0.00005 0.00034 0.00033 -0.00044 0.00036 0.00104 0.00080 0.00022 -0.00195 0.00523 -0.00216 0.00748 -0.00639 -0.00332 -0.02112 0.00874 0.00995 0.00972 -0.04363 -0.02957 -0.05058 0.09465 0.00135 0.12152 0.06511 0.00006 -0.00981 0.00001 0.01231 -0.00003 0.03678 0.00002 -0.00002 -0.00003 -0.02487 -0.02099 0.00003 -0.05454 0.00001 0.00062 0.00020 0.74564 0.00106 -0.81115 -0.78622 -1.11296 -0.16805 0.00176 -0.90879 -0.05252 0.20218 -0.26808 -0.23178 -0.00160 0.85200 -0.00107 -0.89982 0.51306 0.09622 -0.00171 0.48201 -0.11182 0.18061 -0.06278 -0.00007 0.23988 0.00159 -0.52949 -0.19450 0.34071 -0.00006 0.27372 0.08346 0.00030 -0.08897 0.06208 -0.00025 0.11185 0.08498 0.00001 -0.06466 -0.00009 -0.17206 0.06818 0.00641 0.95575 -0.40261 -0.99206 0.86533 1.18482 -0.00295 0.27400 0.00384 -0.14891 0.57400 -1.27493 0.08109 -0.81662 -1.28023 -0.06819 -0.60236 -0.60904 0.59274 0.03834 -0.33709 -0.01067 0.08366 0.60539 0.18602 0.64244 0.07984 0.12425 -0.03819 0.15320 -0.03568 0.02968 -0.03423 -0.00440 0.02716 -0.01597 -0.00689 0.01418 0.02284 -0.00215 -0.00092 0.01278 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13245 0.85926 0.97290 0.82631 1.04369 1.28357 1.08353 0.20119 0.41684 0.38397 1.13244 0.85924 0.97000 0.84581 1.31911 1.06723 1.01923 0.43814 0.20786 0.37005 1.15908 0.83116 0.82339 0.72313 0.95775 0.99624 1.19053 0.08864 0.20110 0.47491 1.15907 0.83116 0.82371 0.73037 0.97350 1.00001 1.17332 0.07855 0.17626 0.45706 1.15898 0.83128 0.82323 0.68727 0.97903 0.99276 1.20825 0.09266 0.16165 0.46430 1.15960 0.83048 0.87812 0.69316 1.09212 0.95345 0.93876 0.21405 -0.07094 0.31384 1.15901 0.83141 0.81740 0.72434 0.97109 0.97538 1.22490 0.21097 0.15801 0.54816 1.17405 0.81426 0.75630 0.13275 0.82509 0.94201 0.90550 -0.11927 0.06524 0.19474 1.17409 0.81414 0.75139 0.31964 0.86056 0.92172 0.90000 -0.03125 0.00148 0.21451 1.17439 0.81434 0.78062 0.12186 0.87840 0.82104 0.82471 0.07923 0.22814 0.15940 1.17439 0.81407 0.78870 0.20995 0.88238 0.88915 0.77972 0.22011 0.07261 0.18038 1.17436 0.81445 0.78135 0.14694 0.82985 0.90428 0.82281 0.09686 0.09703 0.16744 0.48903 0.18116 0.48027 0.16682 0.49752 0.19508 0.48428 0.15976 0.49736 0.19830 -3.6260 9.0359 -0.0030 9.7363 -75.5750 -61.1671 -69.8856 -17.2487 -0.0002 0.0037 -6.6991 7.7088 -1.0097 -17.2487 -0.0002 0.0037 -132.1861 70.5519 -0.0030 13.6202 25.0146 -0.0212 6.2254 -5.4364 -0.0136 0.0004 -1797.1844 -651.2583 -66.2287 -147.6474 -0.0662 -68.1835 0.0342 0.0162 -0.0070 -326.3724 -311.7369 -129.8048 -0.0147 0.0254 11.6534 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.08579999999995 AuxInfo=1/0/N:9,8,11,12,10,7,4,5,3,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.1,12.1/rA:17O1O1NNNN2NC3C3C3C3C3HHHHH/rB:;;;;;;s3s5;s4s8;s1s3s4;s2s6s9;s5s6s7;s3;s4;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.494347 0.000000 2.409985 4.660944 0.000000 2.413771 3.083515 2.237563 0.000000 4.852112 4.161133 2.520572 3.570680 0.000000 5.930254 2.370649 4.151305 3.787645 2.425360 0.000000 7.152753 4.710831 4.885153 5.493320 2.375148 2.340184 0.000000 3.528115 3.662412 1.390798 2.243021 1.389443 2.777293 3.624649 0.000000 3.550605 2.406302 2.257876 1.409496 2.419203 2.414076 4.112114 1.387411 0.000000 1.255867 4.430607 1.445133 1.403350 3.682598 4.680172 5.934264 2.319051 2.323838 0.000000 4.944931 1.267902 3.653728 2.608463 2.893242 1.429147 3.674538 2.497055 1.459404 3.752560 0.000000 5.878422 3.573173 3.729066 4.115934 1.417046 1.324469 1.383207 2.379286 2.729335 4.638012 2.414859 0.000000 2.714540 5.657591 1.017860 3.206773 2.942737 4.940159 5.288863 2.182413 3.251325 2.154135 4.604325 4.304524 0.000000 2.789118 2.995144 3.225143 1.018238 4.498586 4.305897 6.248195 3.222130 2.155924 2.146926 2.951110 4.866223 4.159672 0.000000 5.241484 5.180823 2.831545 4.356475 1.020031 3.340620 2.594135 2.114395 3.350048 4.190361 3.912993 2.141381 2.896455 5.334036 0.000000 7.921983 4.755790 5.743325 6.072544 3.284640 2.492736 1.017346 4.417758 4.663785 6.679454 3.921005 2.043905 6.225673 6.722910 3.603391 0.000000 7.456731 5.639831 5.086631 6.060425 2.611992 3.281838 1.015955 3.988638 4.742959 6.294416 4.533059 2.127145 5.299668 6.898757 2.416572 1.760107 0.000000 1.8273612 0.7037310 0.5080695 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= 127 127 127 127 127 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 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= 18033 LenC2= 3192 LenP2D= 11557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.53D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -616.692433256418 -615.537867313509 1.154565942909 -616.454985289450 -0.917117975941 -616.939463154937 -0.484477865487 -616.948183585652 -0.008720430715 -617.008891847817 -0.060708262165 -617.013691933370 -0.004800085553 -617.014060923125 -0.000368989755 -617.014138229642 -0.000077306517 -617.014145376881 -0.000007147239 -617.014146379890 -0.000001003009 -617.014197993743 -0.000051613853 -617.014198188081 -0.000000194338 -617.014198135855 0.000000052226 -617.014198217140 -0.000000081285 -617.014198219792 -0.000000002652 -617.014198220063 -0.000000000271 -617.014198220095 -0.000000000032 -617.014198220124 -0.000000000029 -617.014198220 19 6.152384695267e+02 -2.824476980762e+03 9.017974810185e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451954. IVT= 71104 IEndB= 71104 NGot= 4160749568 MDV= 4124421595 LenX= 4124421595 LenY= 4124404254 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42658244e+00 3.55498034e+00 -1.16821230e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 0.049399026 0.007673629 -0.000005168 0.001780043 -0.063599073 -0.000026441 -0.000141392 0.015137054 -0.000003711 0.022098248 0.018708730 -0.000020832 0.002145552 0.030554256 -0.000032137 -0.017752878 0.004634781 -0.000067187 -0.013248903 0.007540307 -0.000018741 0.003727298 0.007810509 -0.000010115 -0.045289514 -0.047596830 -0.000067160 -0.024699361 -0.018914865 0.000042794 0.019838971 0.038444854 0.000144518 -0.007971040 -0.001839164 0.000050637 0.011449072 0.001935214 0.000003718 0.003553332 -0.003482711 0.000000706 -0.005512028 0.006836792 0.000005190 0.001652602 -0.006335309 -0.000000641 -0.001029030 0.002491824 0.000004570 0.063599073 0.018099169 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.030120161341 -617.030188059931 -0.000067898590 -617.030187063160 0.000000996771 -617.030188605163 -0.000001542003 -617.030188876680 -0.000000271518 -617.030188910222 -0.000000033542 -617.030188913077 -0.000000002854 -617.030188913150 -0.000000000073 -617.030188913200 -0.000000000050 -617.030188913200 0.000000000000 -617.030188913 10 6.144195217009e+02 -2.800864180887e+03 8.905019538046e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451954. IVT= 71104 IEndB= 71104 NGot= 4160749568 MDV= 4124421595 LenX= 4124421595 LenY= 4124404254 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.747242 -18.724899 -14.094986 -14.076871 -14.058055 -14.047975 -13.995970 -10.048051 -10.044895 -10.019448 -10.000613 -9.958601 -0.994141 -0.963051 -0.927747 -0.922590 -0.870640 -0.846001 -0.824166 -0.717753 -0.635431 -0.624493 -0.608084 -0.578258 -0.544816 -0.515354 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5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N N N C C C C C H H H H H -0.234014 -0.246620 -0.449082 -0.408202 -0.414656 -0.042848 -0.624839 0.323528 0.106682 0.125819 0.011578 0.182762 0.333274 0.353779 0.312539 0.359727 0.310576 0.00000 -1.42573795e+00 3.54142314e+00 4.37070617e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6239 9.0014 0.0001 9.7035 -76.1878 -61.4394 -70.4841 -17.6502 0.0024 -0.0008 -6.8174 7.9311 -1.1137 -17.6502 0.0024 -0.0008 -137.2858 73.8317 -0.0110 14.8041 25.4134 -0.0053 6.3316 -5.6451 -0.0026 0.0053 -1881.4182 -678.3039 -67.3246 -150.1165 0.0694 -78.8107 -0.0154 0.0379 -0.0162 -334.3173 -323.7163 -134.8640 -0.0179 0.0190 11.2133 0 -617.0301889 5.447E-9 1.514E-4 -5.0685529,5.896543,-0.8279901,-13.1225257,0.001802,-0.0005821 C01 [X(C5H5N5O2)] -1.425738 3.5414231 0.0000437 @ -0.000287761 -0.000002681 0.000000885 0.000011430 0.000264204 0.000009310 -0.000005480 0.000027126 -0.000000855 -0.000134328 -0.000037638 -0.000000399 -0.000038756 0.000034447 -0.000001397 -0.000145959 0.000190463 0.000008485 -0.000003327 -0.000241218 -0.000000310 -0.000061286 0.000018573 0.000001692 -0.000014145 0.000170384 0.000008480 0.000681055 -0.000020339 -0.000000015 0.000139983 -0.000568430 -0.000022833 -0.000008408 -0.000049963 -0.000004189 -0.000014827 0.000017527 -0.000000435 -0.000047537 -0.000049861 -0.000001273 -0.000018147 0.000048652 0.000001492 -0.000041644 0.000147363 0.000000472 -0.000010863 0.000051392 0.000000890 162.08579999999995 AuxInfo=1/0/N:9,8,11,12,10,7,4,5,3,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.1,12.1/rA:17O1O1NNNN2NC3C3C3C3C3HHHHH/rB:;;;;;;s3s5;s4s8;s1s3s4;s2s6s9;s5s6s7;s3;s4;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000065154 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H5N5O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 162.08579999999995 0 1 AuxInfo=1/0/N:9,8,11,12,10,7,4,5,3,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.1,12.1/rA:17O1O1NNNN2NC3C3C3C3C3HHHHH/rB:;;;;;;s3s5;s4s8;s1s3s4;s2s6s9;s5s6s7;s3;s4;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20310.inp" -scrdir="/scratch/" chk=000065154-Freq.chk nprocshared=8 mem=31GB #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 000065154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 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| 0.000677 0.000150 0.002276 0.000741 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -9.659341e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 678.9124776514 130 308 130 43 43 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 0 162.08579999999995 AuxInfo=1/0/N:9,8,11,12,10,7,4,5,3,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.1,12.1/rA:17O1O1NNNN2NC3C3C3C3C3HHHHH/rB:;;;;;;s3s5;s4s8;s1s3s4;s2s6s9;s5s6s7;s3;s4;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.494347 0.000000 2.409985 4.660945 0.000000 2.413772 3.083515 2.237563 0.000000 4.852112 4.161133 2.520572 3.570680 0.000000 5.930255 2.370650 4.151305 3.787645 2.425360 0.000000 7.152754 4.710831 4.885153 5.493320 2.375148 2.340184 0.000000 3.528115 3.662412 1.390798 2.243021 1.389444 2.777293 3.624649 0.000000 3.550606 2.406302 2.257876 1.409495 2.419203 2.414077 4.112114 1.387411 0.000000 1.255867 4.430607 1.445133 1.403350 3.682599 4.680173 5.934265 2.319051 2.323838 0.000000 4.944932 1.267903 3.653729 2.608463 2.893242 1.429147 3.674539 2.497055 1.459404 3.752561 0.000000 5.878422 3.573173 3.729066 4.115933 1.417046 1.324468 1.383208 2.379286 2.729335 4.638012 2.414859 0.000000 2.714541 5.657591 1.017860 3.206773 2.942737 4.940159 5.288863 2.182413 3.251326 2.154135 4.604326 4.304524 0.000000 2.789119 2.995143 3.225143 1.018238 4.498586 4.305897 6.248195 3.222129 2.155923 2.146926 2.951110 4.866223 4.159673 0.000000 5.241484 5.180823 2.831544 4.356474 1.020030 3.340619 2.594135 2.114395 3.350048 4.190361 3.912993 2.141381 2.896454 5.334035 0.000000 7.921983 4.755790 5.743325 6.072544 3.284640 2.492735 1.017345 4.417758 4.663785 6.679454 3.921005 2.043906 6.225673 6.722909 3.603391 0.000000 7.456731 5.639831 5.086631 6.060425 2.611992 3.281837 1.015954 3.988639 4.742959 6.294416 4.533059 2.127145 5.299668 6.898757 2.416573 1.760107 0.000000 C5H5N5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.08579999999995 AuxInfo=1/0/N:9,8,11,12,10,7,4,5,3,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.1,12.1/rA:17O1O1NNNN2NC3C3C3C3C3HHHHH/rB:;;;;;;s3s5;s4s8;s1s3s4;s2s6s9;s5s6s7;s3;s4;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;; 1.8273610 0.7037309 0.5080694 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= 18033 LenC2= 3192 LenP2D= 11557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.53D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -616.702312505727 -615.364637261173 1.337675244554 -616.350863002521 -0.986225741348 -616.956976496999 -0.606113494478 -616.952129246475 0.004847250524 -616.951632760028 0.000496486447 -617.028816057265 -0.077183297237 -617.029922652455 -0.001106595189 -617.030034846522 -0.000112194068 -617.030147995226 -0.000113148703 -617.030157188639 -0.000009193413 -617.030183960344 -0.000026771705 -617.030183971993 -0.000000011650 -617.030184090176 -0.000000118182 -617.030184121683 -0.000000031507 -617.030184141942 -0.000000020259 -617.030184142769 -0.000000000827 -617.030184142845 -0.000000000076 -617.030184142869 -0.000000000024 -617.030184142882 -0.000000000013 -617.030184143 20 6.144195637348e+02 -2.800864244683e+03 8.905020191537e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452166. IVT= 71316 IEndB= 71316 NGot= 4160749568 MDV= 4124421383 LenX= 4124421383 LenY= 4124404042 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= 8515 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= 4160749264 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37386115. 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= 8515 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= 6.93D-15 1.85D-09 XBig12= 3.61D+02 1.20D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.93D-15 1.85D-09 XBig12= 1.63D+02 2.23D+00. 51 vectors produced by pass 2 Test12= 6.93D-15 1.85D-09 XBig12= 9.90D-01 1.55D-01. 51 vectors produced by pass 3 Test12= 6.93D-15 1.85D-09 XBig12= 1.13D-03 3.58D-03. 45 vectors produced by pass 4 Test12= 6.93D-15 1.85D-09 XBig12= 3.61D-07 7.19D-05. 13 vectors produced by pass 5 Test12= 6.93D-15 1.85D-09 XBig12= 3.49D-11 6.30D-07. 2 vectors produced by pass 6 Test12= 6.93D-15 1.85D-09 XBig12= 8.68D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 264 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.701 -1.570 110.999 0.004 -0.003 38.525 255.783 4.790 290.541 0.010 -0.011 55.978 (Enter /mnt/data/applications/G09/g09/l716.exe) PT361.700S 2017-05-30T00:51:04.000+02:00 -18.74724 -18.72490 -14.09499 -14.07687 -14.05805 -14.04798 -13.99597 -10.04805 -10.04489 -10.01945 -10.00061 -9.95860 -0.99414 -0.96305 -0.92775 -0.92259 -0.87064 -0.84600 -0.82416 -0.71775 -0.63543 -0.62449 -0.60808 -0.57826 -0.54482 -0.51535 -0.48132 -0.47509 -0.46477 -0.45162 -0.44417 -0.40618 -0.37060 -0.35033 -0.34321 -0.33327 -0.28688 -0.26976 -0.24000 -0.22772 -0.22385 -0.19547 -0.18561 -0.05797 -0.03883 -0.00487 -0.00402 0.02583 0.04522 0.06576 0.07770 0.08633 0.10229 0.12075 0.13647 0.16100 0.16926 0.19037 0.20866 0.22166 0.22543 0.24425 0.25787 0.27243 0.28592 0.28853 0.30334 0.31436 0.32892 0.32958 0.34580 0.35868 0.38236 0.39785 0.40855 0.41796 0.42214 0.47309 0.47985 0.48759 0.50392 0.51867 0.53196 0.55307 0.55615 0.56370 0.57207 0.64926 0.67666 0.68909 0.72896 0.73447 0.74842 0.75993 0.77183 0.80331 0.80898 0.80932 0.81444 0.83976 0.85061 0.88466 0.89929 0.92392 0.94008 0.97899 1.02604 1.04592 1.08385 1.09528 1.16314 1.28226 1.35528 1.39419 1.39986 1.49257 1.63400 1.72838 22.28160 22.37896 22.43186 22.53756 22.65038 31.40427 31.43121 31.44626 31.50958 31.52257 41.53124 41.58161 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N N N C C C C C H H H H H -0.234037 -0.246617 -0.449091 -0.408159 -0.414740 -0.042844 -0.624843 0.323610 0.106623 0.125835 0.011587 0.182794 0.333272 0.353767 0.312542 0.359729 0.310574 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N N N C C C C C -0.234037 -0.246617 -0.115819 -0.054392 -0.102199 -0.042844 0.045460 0.323610 0.106623 0.125835 0.011587 0.182794 0.00000 1.57208721e+00 -3.47892019e+00 4.22718315e-05 1.39701226e+02 -1.56999255e+00 1.10998709e+02 4.39226826e-03 -2.67114460e-03 3.85254388e+01 -3.2200 -3.1839 -0.0011 -0.0010 -0.0009 3.3679 70.6077 110.0443 144.8904 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 70.6075 110.0437 144.8899 207.8535 219.5935 253.8253 320.3810 328.1402 430.4152 443.6271 447.2704 504.6622 524.1545 525.3770 592.6794 599.5669 630.9326 637.3652 681.5789 703.8665 735.4094 747.0102 834.0300 923.1118 951.3643 978.9721 1119.5560 1166.2006 1230.7874 1260.2640 1269.1273 1324.3146 1393.2791 1415.4217 1533.5997 1573.6207 1598.5063 1633.5854 1658.7537 1710.6101 3552.5967 3560.4830 3615.0365 3617.9797 3706.5613 1.8924 4.2712 3.5678 3.5797 8.5902 6.1524 4.1699 6.5232 6.4200 9.0253 1.2045 1.2838 1.1604 6.6498 7.8723 1.2988 2.9968 5.1090 8.8009 11.8572 6.4430 11.1905 6.1187 5.0427 3.5644 2.4917 5.5218 3.0457 2.7173 1.6623 2.5935 1.7701 3.3005 6.4394 5.6061 4.9465 1.7296 2.9195 6.5921 8.4731 1.0532 1.0705 1.0813 1.0815 1.1053 0.0056 0.0305 0.0441 0.0911 0.2441 0.2335 0.2522 0.4138 0.7008 1.0465 0.1420 0.1926 0.1878 1.0814 1.6293 0.2751 0.7029 1.2228 2.4088 3.4611 2.0530 3.6792 2.5077 2.5318 1.9008 1.4070 4.0777 2.4405 2.4252 1.5555 2.4612 1.8291 3.7749 7.6010 7.7685 7.2169 2.6039 4.5903 10.6865 14.6080 7.8317 7.9960 8.3257 8.3412 8.9470 6.0014 12.6361 3.9240 22.9849 6.5492 7.6755 1.8190 0.8466 2.3142 7.5543 134.5264 272.9462 63.6394 0.8407 6.4911 92.2361 142.2860 8.8713 0.3126 20.2044 18.0859 12.1206 2.9967 35.2299 21.1835 51.1542 7.0386 13.2188 32.5212 67.9061 15.0607 95.1708 90.9311 10.8982 152.8588 408.9475 94.2926 419.0370 478.6630 657.1338 74.0718 72.4054 93.8640 76.2942 45.5244 8 8 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.10 0.00 0.00 -0.09 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 0.00 0.10 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 0.11 0.00 0.00 -0.58 0.00 0.00 0.11 0.00 0.00 0.75 0.00 0.00 0.25 0.00 0.00 0.13 0.00 0.00 -0.07 0.00 0.00 -0.14 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 -0.18 0.00 0.00 -0.22 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.08 0.00 0.00 0.45 0.00 0.00 0.37 0.00 0.00 -0.64 0.00 0.00 0.07 0.00 0.00 0.17 0.00 0.00 0.11 0.00 0.00 -0.24 0.00 0.00 0.11 0.00 0.00 0.08 0.00 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