Gaussian 09 GINC-KIMIK2062 CBGUSER 000008394 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 140.09839999999997 0 1 AuxInfo=1/0/N:11,10,7,6,9,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:17O1NN2C3C3C3C3C3C3C3C3HHHHHH/rB:;s2;;s4;s4;s5;s1s2s4;s3s5;s6;s7s10;s6;s7;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22799.inp" -scrdir="/scratch/" chk=000008394.chk nprocshared=4 mem=3GB #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 000008394 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 2 2 2 3 4 4 4 5 5 6 6 7 7 9 10 10 11 8 3 8 17 9 5 6 8 7 9 10 12 11 13 14 11 15 16 1.2274 1.3582 1.3821 1.0151 1.2947 1.3882 1.3953 1.4721 1.3925 1.4574 1.397 1.0861 1.3947 1.0859 1.1027 1.3978 1.0864 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 2 5 5 6 4 4 7 4 4 10 5 5 11 1 1 2 3 3 5 6 6 11 7 7 10 2 2 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 8 17 17 9 6 8 8 7 9 9 10 12 12 11 13 13 2 4 4 5 14 14 11 15 15 10 16 16 125.7376 114.2189 120.0434 117.6829 119.8413 118.3794 121.7793 121.2513 117.775 120.9738 119.4072 121.4059 119.1868 118.9617 121.276 119.7624 123.3867 120.3392 116.2741 124.151 118.1011 117.7479 120.3403 119.8481 119.8116 120.1982 119.9414 119.8603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 17 3 3 17 17 2 2 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 4 4 12 12 5 5 13 13 6 6 15 15 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 3 3 8 8 8 8 9 9 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 9 9 1 4 1 4 5 14 7 9 7 9 10 12 10 12 1 2 1 2 11 13 11 13 3 14 3 14 11 15 11 15 10 16 10 16 7 16 7 16 -0.0257 179.9944 -179.9723 0.0205 0.0065 179.9993 0.0244 -179.9964 0.0141 -179.9771 -179.9955 0.0133 -0.0187 -179.9948 179.9913 0.0152 179.9791 -0.0139 -0.0307 179.9763 -0.0046 179.9987 179.9863 -0.0104 -0.0195 -179.9988 179.9892 0.0099 0.0141 -179.992 179.9907 -0.0154 -0.0001 -179.9954 179.9966 0.0014 -0.0047 179.9906 -179.9986 -0.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3081 NPrTT= 16180 LenC2= 2967 LenP2D= 11016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 6.75D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01442 0.01571 0.01732 0.01871 0.01902 0.01927 0.02014 0.02123 0.02131 0.02138 0.02141 0.02161 0.02174 0.02355 0.13217 0.16000 0.16000 0.16002 0.16021 0.16183 0.21258 0.22071 0.22927 0.23651 0.24269 0.25053 0.26131 0.32239 0.33486 0.35240 0.35248 0.35272 0.35312 0.35906 0.40872 0.42374 0.44667 0.45170 0.46101 0.46488 0.47294 0.48764 0.53827 0.62269 0.91133 RFO step: Lambda=-3.45055452D-06. 1 2 0.00054177 0.00000019 0.00000011 0.00000003 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 2.39625 2.62040 2.67548 1.93441 2.51888 2.71039 2.67722 2.79791 2.69169 2.74356 2.65793 2.06869 2.65562 2.07139 2.06792 2.68933 2.06962 2.07014 2.24507 1.99557 2.04255 2.02317 2.10024 2.08691 2.09604 2.07971 2.06586 2.13762 2.09039 2.06557 2.12722 2.09504 2.08497 2.10317 2.10093 2.20209 1.98017 2.16519 2.00522 2.11278 2.09874 2.09505 2.08940 2.10226 2.09260 2.08832 -0.00005 3.14155 3.14157 0.00005 -0.00003 -3.14155 0.00003 3.14158 0.00001 -3.14157 -3.14159 0.00002 -0.00002 -3.14159 3.14158 0.00001 -3.14155 -0.00003 0.00004 3.14156 0.00000 -3.14159 3.14158 -0.00001 -0.00002 -3.14157 3.14159 0.00004 0.00002 -3.14158 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14158 3.14159 0.00000 -0.00073 -0.00104 0.00030 -0.00013 0.00007 -0.00043 0.00009 -0.00035 0.00016 -0.00004 -0.00022 -0.00004 -0.00021 -0.00007 -0.00005 0.00010 -0.00009 -0.00004 0.00008 -0.00005 -0.00003 -0.00015 -0.00003 -0.00023 0.00026 0.00004 0.00008 -0.00013 0.00006 0.00000 -0.00006 -0.00001 0.00004 -0.00002 0.00005 -0.00020 0.00015 0.00006 -0.00010 0.00004 -0.00004 0.00008 -0.00003 -0.00002 0.00004 -0.00002 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 0.00000 0.00003 0.00004 0.00011 0.00001 0.00024 0.00004 0.00003 -0.00026 0.00004 -0.00030 -0.00010 0.00000 -0.00014 0.00000 0.00003 0.00001 -0.00003 -0.00002 -0.00004 0.00015 -0.00011 -0.00005 0.00002 -0.00002 0.00000 -0.00011 0.00012 -0.00001 0.00004 -0.00020 0.00016 0.00007 -0.00009 0.00002 -0.00020 0.00016 0.00004 -0.00005 -0.00014 0.00018 -0.00005 0.00008 -0.00003 0.00004 -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 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00076 -0.00197 0.00064 -0.00029 0.00012 -0.00081 0.00023 -0.00088 0.00042 -0.00005 -0.00044 -0.00010 -0.00040 -0.00019 -0.00015 0.00030 -0.00023 -0.00010 0.00028 -0.00014 -0.00014 -0.00062 -0.00019 -0.00082 0.00101 0.00016 0.00040 -0.00055 0.00026 0.00004 -0.00030 -0.00004 0.00021 -0.00017 0.00017 -0.00069 0.00052 0.00024 -0.00057 0.00033 -0.00014 0.00042 -0.00028 -0.00005 0.00020 -0.00015 0.00008 0.00008 0.00009 -0.00009 0.00009 -0.00009 -0.00004 0.00001 -0.00002 -0.00004 -0.00002 -0.00004 0.00003 -0.00001 0.00003 0.00000 -0.00013 0.00007 -0.00013 0.00006 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00003 0.00000 -0.00005 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00073 -0.00192 0.00074 -0.00027 0.00036 -0.00077 0.00025 -0.00114 0.00045 -0.00035 -0.00054 -0.00010 -0.00054 -0.00019 -0.00013 0.00031 -0.00026 -0.00012 0.00024 0.00001 -0.00025 -0.00067 -0.00017 -0.00084 0.00101 0.00004 0.00052 -0.00056 0.00030 -0.00016 -0.00014 0.00003 0.00012 -0.00015 -0.00003 -0.00053 0.00056 0.00019 -0.00070 0.00051 -0.00019 0.00050 -0.00030 -0.00001 0.00017 -0.00016 0.00008 0.00008 0.00009 -0.00009 0.00009 -0.00009 -0.00003 0.00001 -0.00002 -0.00003 -0.00002 -0.00004 0.00003 0.00000 0.00003 0.00000 -0.00012 0.00007 -0.00013 0.00007 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00003 0.00000 -0.00005 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 2.39552 2.61848 2.67623 1.93414 2.51925 2.70962 2.67748 2.79677 2.69215 2.74321 2.65738 2.06858 2.65508 2.07120 2.06779 2.68964 2.06936 2.07002 2.24531 1.99558 2.04230 2.02250 2.10006 2.08607 2.09705 2.07976 2.06638 2.13705 2.09069 2.06542 2.12708 2.09507 2.08510 2.10302 2.10089 2.20156 1.98073 2.16538 2.00451 2.11329 2.09854 2.09555 2.08910 2.10225 2.09277 2.08816 0.00003 -3.14156 -3.14153 -0.00005 0.00006 3.14154 0.00000 -3.14159 -0.00001 3.14158 3.14158 -0.00002 0.00001 3.14159 -3.14158 0.00000 3.14151 0.00004 -0.00008 -3.14156 0.00000 -3.14159 -3.14158 0.00001 0.00000 3.14159 3.14159 -0.00001 -0.00001 3.14159 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001044 0.000169 0.001894 0.000542 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.531898e-06 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 2 2 3 4 4 4 5 5 6 6 7 7 9 10 10 11 8 3 8 17 9 5 6 8 7 9 10 12 11 13 14 11 15 16 1.268 1.3867 1.4158 1.0236 1.3329 1.4343 1.4167 1.4806 1.4244 1.4518 1.4065 1.0947 1.4053 1.0961 1.0943 1.4231 1.0952 1.0955 -DE/DX = -0.0007|-DE/DX = -0.001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 3 3 8 2 5 5 6 4 4 7 4 4 10 5 5 11 1 1 2 3 3 5 6 6 11 7 7 10 2 2 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 8 17 17 9 6 8 8 7 9 9 10 12 12 11 13 13 2 4 4 5 14 14 11 15 15 10 16 16 128.6329 114.3376 117.0295 115.919 120.3346 119.5713 120.0941 119.1587 118.3649 122.4764 119.7704 118.3487 121.881 120.0368 119.4602 120.503 120.3742 126.1703 113.4555 124.0564 114.8904 121.0532 120.2487 120.0374 119.714 120.4508 119.8973 119.6519 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-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|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0 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 8 17 3 3 17 17 2 2 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 4 4 12 12 5 5 13 13 6 6 15 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 3 3 8 8 8 8 9 9 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 9 9 1 4 1 4 5 14 7 9 7 9 10 12 10 12 1 2 1 2 11 13 11 13 3 14 3 14 11 15 11 15 10 16 10 16 7 16 7 -0.0029 -180.0025 -180.0012 0.0027 -0.0016 180.0023 0.0019 -180.0005 0.0005 180.0011 180.0003 0.001 -0.0011 180.0002 -180.0009 0.0004 180.0026 -0.0016 0.0025 -180.0018 0.0001 -180.0 -180.0006 -0.0007 -0.0011 180.0014 179.9996 0.0021 0.0012 180.0007 -180.0001 -0.0007 0.0 179.9998 -179.9999 -0.0001 -0.0006 -180.0005 -180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 1.13244 0.85925 0.96879 0.84600 1.31064 1.06262 1.03501 0.44324 0.22012 0.37026 1.15918 0.83106 0.83689 0.71728 1.01947 0.92319 1.16451 0.24614 0.07783 0.44483 1.15985 0.83020 0.90201 0.73715 1.12527 0.90615 0.86022 0.13012 0.00323 0.26852 1.17426 0.81379 0.75707 0.42337 0.91892 0.93793 0.79530 0.00859 -0.16892 0.22411 1.17429 0.81382 0.75946 0.39825 0.93651 0.93316 0.77556 -0.10457 -0.22873 0.20907 1.17436 0.81400 0.75640 0.54640 0.92192 0.96947 0.73584 0.03033 0.18931 0.20825 1.17434 0.81402 0.75413 0.53508 0.92647 0.95150 0.75913 0.03694 0.18926 0.23577 1.17438 0.81396 0.79192 0.14617 0.91518 0.86803 0.76900 0.14211 0.05329 0.16633 1.17429 0.81410 0.75854 0.54227 0.87141 0.96056 0.79664 0.15033 0.17145 0.22303 1.17439 0.81412 0.75852 0.51218 0.94204 0.93248 0.74718 0.07351 0.02891 0.23692 1.17440 0.81412 0.75944 0.51179 0.95099 0.92665 0.74215 0.13733 -0.02460 0.23237 0.51326 0.20410 0.51845 0.23595 0.51091 0.24030 0.51881 0.23786 0.51932 0.23938 0.49064 0.15749 2.7513 2.1825 0.0006 3.5118 -54.4168 -65.8523 -65.3372 -1.5028 -0.0011 -0.0025 7.4520 -3.9835 -3.4684 -1.5028 -0.0011 -0.0025 2.7525 21.4699 -0.0009 32.4918 -6.1618 0.0037 -7.2415 -2.4204 0.0032 0.0015 -1017.0483 -668.7890 -67.3756 24.3240 -0.0061 -25.5334 -0.0101 0.0041 0.0062 -349.3255 -229.8689 -132.0295 -0.0076 -0.0049 2.7562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:11,10,7,6,9,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:17O1NN2C3C3C3C3C3C3C3C3HHHHHH/rB:;s2;;s4;s4;s5;s1s2s4;s3s5;s6;s7s10;s6;s7;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.329806 0.000000 3.644506 1.386656 0.000000 2.452790 2.421860 2.884008 0.000000 3.712503 2.752438 2.460078 1.434277 0.000000 2.946291 3.736414 4.300537 1.416726 2.473209 0.000000 4.912330 4.176759 3.754653 2.465117 1.424382 2.843875 0.000000 1.268041 1.415804 2.525614 1.480592 2.518989 2.510542 3.818731 0.000000 4.117297 2.305502 1.332936 2.478615 1.451831 3.783438 2.521402 2.854721 0.000000 4.350178 4.862853 5.131840 2.442170 2.839527 1.406515 2.455052 3.797997 4.290575 0.000000 5.161499 5.037148 4.910900 2.826863 2.451045 2.453625 1.405296 4.307441 3.796450 1.423133 0.000000 2.624516 4.088140 4.927122 2.162943 3.453447 1.094701 3.938283 2.697690 4.640714 2.191591 3.458267 0.000000 5.864496 4.805189 4.087030 3.458083 2.183148 3.940004 1.096131 4.699034 2.756338 3.451436 2.177179 5.034373 0.000000 5.208484 3.282526 2.049883 3.480754 2.223587 4.687887 2.793647 3.948008 1.094295 4.966238 4.190137 5.620142 2.578503 0.000000 5.030096 5.848927 6.204486 3.436413 3.934677 2.172529 3.442343 4.680676 5.385766 1.095194 2.184003 2.532971 4.350499 6.046308 0.000000 6.237557 6.103949 5.881576 3.922294 3.444285 3.441560 2.170160 5.402883 4.687211 2.183560 1.095472 4.362239 2.507714 4.903089 2.507950 0.000000 2.528747 1.023646 2.034849 3.354968 3.775371 4.578116 5.199472 2.090359 3.203280 5.789524 6.044613 4.760216 5.802870 4.075183 6.732971 7.117704 0.000000 1.9899751 1.0899482 0.7042285 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= 121 121 121 121 121 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 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= 2963 LenP2D= 10956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 7.09D-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= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -492.341145951763 -492.155121658304 0.186024293459 -492.493326033353 -0.338204375049 -492.527718345048 -0.034392311695 -492.532518744192 -0.004800399144 -492.534999608375 -0.002480864183 -492.535255253207 -0.000255644832 -492.535265933929 -0.000010680722 -492.535269638541 -0.000003704612 -492.535237555000 0.000032083541 -492.535237334441 0.000000220559 -492.535237679834 -0.000000345393 -492.535237685300 -0.000000005466 -492.535237703947 -0.000000018647 -492.535237704478 -0.000000000531 -492.535237704509 -0.000000000031 -492.535237704519 -0.000000000010 -492.535237704508 0.000000000011 -492.535237705 18 4.909462111574e+02 -2.268008247874e+03 7.246577444168e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29196344. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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. 1.08245710e+00 8.58643409e-01 2.20255265e-04 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 -0.027173177 -0.058034185 -0.000001477 -0.006366822 0.001500585 -0.000016295 -0.033282790 0.018131909 0.000036783 -0.010892331 -0.006521157 0.000029773 -0.016175338 0.030966600 0.000021035 0.007448772 -0.013811854 -0.000043353 0.017309290 0.005824019 0.000002973 0.028272343 0.014031148 -0.000005058 0.036954303 0.016238204 -0.000044855 0.002375523 -0.011300232 0.000017876 0.009068231 0.011147677 -0.000003312 -0.005968072 -0.004324419 0.000009824 -0.000768807 0.006845843 0.000000597 -0.006139697 -0.003800076 0.000001275 0.004335814 -0.004045067 0.000001367 0.005970996 0.001988156 -0.000005257 -0.004968237 -0.004837152 -0.000001894 0.058034185 0.014544911 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -492.546957297115 -492.546988209914 -0.000030912798 -492.546965676512 0.000022533402 -492.547007075764 -0.000041399252 -492.547008335215 -0.000001259450 -492.547008408051 -0.000000072836 -492.547008431148 -0.000000023097 -492.547008434236 -0.000000003088 -492.547008434388 -0.000000000152 -492.547008434407 -0.000000000018 -492.547008434407 -0.000000000001 -492.547008434 11 4.901983399490e+02 -2.248167246704e+03 7.151989106753e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29195371. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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. (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 -18.744810 -14.077276 -14.061664 -10.015936 -9.955696 -9.949296 -9.942526 -9.935203 -9.934860 -9.932298 -9.929258 -0.975024 -0.931640 -0.809982 -0.778639 -0.723677 -0.707817 -0.620937 -0.610898 -0.564773 -0.526909 -0.510480 -0.463556 -0.445670 -0.416666 -0.415008 -0.406838 -0.394599 -0.369412 -0.348717 -0.344717 -0.334811 -0.325701 -0.271637 -0.263570 -0.250451 -0.215075 -0.212390 -0.096156 -0.087339 -0.025263 0.008144 0.062317 0.086530 0.099266 0.107916 0.115467 0.116939 0.127795 0.146048 0.171543 0.185910 0.193648 0.197095 0.221366 0.242040 0.246769 0.260266 0.269810 0.281850 0.285221 0.300355 0.320904 0.339564 0.344968 0.350135 0.360957 0.365079 0.369689 0.391355 0.397432 0.400338 0.411885 0.423767 0.432019 0.443637 0.457194 0.491710 0.501769 0.516744 0.529613 0.557581 0.593374 0.605722 0.614864 0.628383 0.655605 0.681111 0.696956 0.726818 0.762171 0.789028 0.827320 0.837887 0.852961 0.894782 0.920732 0.948806 0.978049 1.004960 1.041046 1.061314 1.108770 1.150485 1.177909 1.202771 1.258118 1.333635 1.445067 1.447360 1.697877 22.238155 22.471335 22.549918 22.560612 22.587991 22.661743 22.671108 22.754471 31.401169 31.479858 41.557943 29.117705 22.045322 22.047960 15.956129 15.953574 15.953652 15.952675 15.954990 15.955754 15.955887 15.954398 2.151374 2.437872 1.552596 2.074059 1.694318 1.645160 1.712556 1.609648 1.575977 1.509848 1.306340 1.524512 1.374921 1.450361 1.236396 1.346939 1.410126 2.155863 1.099627 1.535854 1.507395 1.535125 1.289969 2.052080 1.299580 1.836296 2.326330 1.695321 1.639708 1.697003 1.912860 1.722986 1.359164 1.709872 1.966563 1.220616 1.289036 1.768629 1.290548 1.862434 1.462766 1.506748 1.096451 1.570353 1.270403 1.270531 1.665877 1.579333 1.330996 1.327522 2.101237 1.758971 1.921181 1.768894 1.384089 2.082297 1.519942 2.140246 2.112380 1.440817 2.033229 2.051452 1.533573 2.218397 2.317767 2.233703 2.679018 1.801334 1.775968 2.524510 2.299048 2.130011 3.307712 2.378161 1.996346 2.278505 2.166256 2.634679 2.341730 2.431795 2.597577 2.747038 2.475628 2.731561 2.904116 2.894649 2.921336 2.908065 3.002046 2.905207 2.840183 2.618024 2.740598 3.113211 2.683922 2.878965 3.387290 3.529953 3.092851 5.194626 57.414401 57.408171 57.402338 57.403356 57.402329 57.395487 57.398033 57.382097 80.094220 80.045863 105.843105 4.901983399490D+02 PT310.600S 2017-04-17T07:00:57.000+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 -0.248376 -0.420381 0.077275 0.115568 0.333172 -0.346265 -0.376626 0.159626 -0.462617 -0.220264 -0.224638 0.282636 0.245604 0.248789 0.243330 0.241294 0.351872 0.00000 -9.94930 -9.94253 -9.93520 -9.93486 -9.93230 -9.92926 -0.97502 -0.93164 -0.80998 -0.77864 -0.72368 -0.70782 -0.62094 -0.61090 -0.56477 -0.52691 -0.51048 -0.46356 -0.44567 -0.41667 -0.41501 -0.40684 -0.39460 -0.36941 -0.34872 -0.34472 -0.33481 -0.32570 -0.27164 -0.26357 -0.25045 -0.21508 -0.21239 -0.09616 -0.08734 -0.02526 0.00814 0.06232 0.08653 0.09927 0.10792 0.11547 0.11694 0.12780 0.14605 0.17154 0.18591 0.19365 0.19710 0.22137 0.24204 0.24677 0.26027 0.26981 0.28185 0.28522 0.30036 0.32090 0.33956 0.34497 0.35013 0.36096 0.36508 0.36969 0.39135 0.39743 0.40034 0.41189 0.42377 0.43202 0.44364 0.45719 0.49171 0.50177 0.51674 0.52961 0.55758 0.59337 0.60572 0.61486 0.62838 0.65561 0.68111 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0.00000 -0.00001 -0.08193 -0.00001 0.00000 0.00000 0.00003 1.55248 0.68882 -0.61646 0.00008 0.11326 -0.00452 -0.68220 -0.02414 0.66474 -0.31731 0.07386 0.33684 -0.24923 -0.00007 0.33072 -0.47421 0.63998 -0.00002 -0.00004 -0.03654 0.48624 -0.26903 0.05805 -0.00001 -0.12447 -0.00002 0.35519 -0.05318 0.00001 -0.17173 -0.22462 -0.00003 0.12597 0.31396 -0.54974 -0.27658 -0.00010 0.00000 -0.46677 0.24878 -0.44252 0.42949 0.03772 -0.00001 0.41997 -0.42285 -0.36412 0.03986 0.32642 -0.00006 -2.41376 -0.59777 1.54000 -0.07049 -0.11514 -0.31184 -0.38608 -0.28630 0.33443 0.88101 0.31375 -0.11613 0.09750 -0.02374 -0.12960 0.40125 -0.41073 -0.30695 -0.19332 -0.04857 0.01962 0.02687 0.04659 0.00144 0.01416 -0.02113 -0.01645 -0.02353 -0.02663 -0.00542 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 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 1.13253 0.85917 0.97339 0.86232 1.28374 1.04613 1.04268 0.44118 0.24524 0.38415 1.15928 0.83102 0.83831 0.74018 1.01137 0.91140 1.14506 0.25501 0.09407 0.44990 1.16002 0.83005 0.91255 0.77533 1.10569 0.87590 0.85047 0.15060 0.01396 0.27468 1.17433 0.81385 0.75358 0.46644 0.90999 0.91834 0.78690 -0.01085 -0.20414 0.23377 1.17436 0.81388 0.75790 0.43646 0.92614 0.91373 0.76897 -0.10987 -0.23359 0.21194 1.17439 0.81401 0.75612 0.56348 0.91585 0.96079 0.73161 0.03818 0.17916 0.21328 1.17439 0.81404 0.75371 0.55412 0.91151 0.94476 0.75440 0.04173 0.17747 0.24122 1.17450 0.81397 0.78940 0.20987 0.89955 0.84616 0.75527 0.13956 0.04244 0.17646 1.17433 0.81411 0.76017 0.54879 0.85860 0.96057 0.79083 0.13809 0.17219 0.23319 1.17442 0.81415 0.75799 0.52981 0.93615 0.92221 0.74207 0.07288 0.03003 0.23894 1.17443 0.81415 0.75914 0.52643 0.94451 0.91552 0.73821 0.13209 -0.02331 0.23600 0.50902 0.21195 0.51375 0.24596 0.51280 0.22874 0.51446 0.24635 0.51475 0.24852 0.48743 0.16065 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 -0.270538 -0.435599 0.050746 0.157796 0.340076 -0.346881 -0.367354 0.152832 -0.450874 -0.218643 -0.217186 0.279027 0.240283 0.258462 0.239193 0.236735 0.351924 0.00000 1.23028788e+00 9.33337340e-01 -7.07807027e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1271 2.3723 -0.0002 3.9251 -55.1965 -65.6979 -65.9960 -1.9899 0.0000 0.0002 7.1003 -3.4011 -3.6992 -1.9899 0.0000 0.0002 8.6064 24.8234 -0.0044 33.6515 -4.9635 -0.0009 -7.0337 -2.3522 -0.0039 -0.0022 -1053.5075 -696.1868 -68.7552 19.2647 0.0013 -34.9240 0.0156 0.0070 0.0174 -363.0197 -237.6149 -138.0355 0.0065 0.0058 1.3014 0 -492.5470084 3.618E-9 2.878E-4 5.2789246,-2.528624,-2.7503006,-1.4794573,-0.0000121,0.0001144 C01 [X(C8H6N2O1)] 1.2302879 0.9333373 -0.0000708 @ 0.000300141 0.000675343 -0.000003306 -0.000057432 0.001209804 -0.000002861 -0.000356174 -0.000902680 0.000002926 -0.000221296 -0.000025649 -0.000001736 -0.000357857 -0.000566109 0.000001491 0.000285015 0.000163159 -0.000002661 0.000253991 0.000041134 0.000000165 0.000114481 -0.000478765 0.000009066 0.000251604 -0.000024228 -0.000004523 -0.000172660 -0.000363463 0.000001584 -0.000087808 0.000277719 -0.000000678 0.000023392 0.000027294 0.000000395 0.000027632 -0.000083882 0.000000159 -0.000058318 -0.000033205 0.000000805 -0.000039150 0.000080167 0.000000073 -0.000026364 -0.000058149 -0.000000072 0.000120802 0.000061510 -0.000000825 140.09839999999997 AuxInfo=1/0/N:11,10,7,6,9,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:17O1NN2C3C3C3C3C3C3C3C3HHHHHH/rB:;s2;;s4;s4;s5;s1s2s4;s3s5;s6;s7s10;s6;s7;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2150 CBGUSER 000008394 EM64L-G09RevD.01 17-Apr-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:11,10,7,6,9,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:17O1NN2C3C3C3C3C3C3C3C3HHHHHH/rB:;s2;;s4;s4;s5;s1s2s4;s3s5;s6;s7s10;s6;s7;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4336.inp" -scrdir="/scratch/" chk=000008394-Freq.chk nprocshared=12 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 000008394 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| 0.001185 0.000287 0.002565 0.000819 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.782702e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 550.2229874467 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:11,10,7,6,9,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:17O1NN2C3C3C3C3C3C3C3C3HHHHHH/rB:;s2;;s4;s4;s5;s1s2s4;s3s5;s6;s7s10;s6;s7;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.329806 0.000000 3.644506 1.386656 0.000000 2.452790 2.421860 2.884008 0.000000 3.712503 2.752439 2.460079 1.434278 0.000000 2.946291 3.736414 4.300537 1.416726 2.473209 0.000000 4.912330 4.176759 3.754653 2.465117 1.424382 2.843874 0.000000 1.268041 1.415804 2.525613 1.480592 2.518990 2.510542 3.818731 0.000000 4.117297 2.305502 1.332936 2.478615 1.451831 3.783438 2.521403 2.854721 0.000000 4.350177 4.862853 5.131839 2.442170 2.839527 1.406514 2.455051 3.797997 4.290575 0.000000 5.161499 5.037149 4.910901 2.826864 2.451045 2.453625 1.405296 4.307441 3.796451 1.423133 0.000000 2.624516 4.088140 4.927122 2.162943 3.453447 1.094702 3.938283 2.697690 4.640715 2.191591 3.458267 0.000000 5.864495 4.805190 4.087031 3.458083 2.183147 3.940003 1.096131 4.699034 2.756338 3.451436 2.177179 5.034373 0.000000 5.208483 3.282526 2.049883 3.480753 2.223586 4.687886 2.793647 3.948007 1.094294 4.966238 4.190138 5.620142 2.578503 0.000000 5.030096 5.848928 6.204486 3.436414 3.934677 2.172529 3.442344 4.680677 5.385766 1.095195 2.184002 2.532971 4.350499 6.046308 0.000000 6.237557 6.103950 5.881576 3.922295 3.444284 3.441559 2.170160 5.402883 4.687211 2.183561 1.095472 4.362239 2.507713 4.903088 2.507950 0.000000 2.528747 1.023646 2.034849 3.354968 3.775372 4.578117 5.199473 2.090359 3.203280 5.789524 6.044614 4.760216 5.802870 4.075183 6.732972 7.117705 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:11,10,7,6,9,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:17O1NN2C3C3C3C3C3C3C3C3HHHHHH/rB:;s2;;s4;s4;s5;s1s2s4;s3s5;s6;s7s10;s6;s7;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;; 1.9899754 1.0899481 0.7042285 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= 2963 LenP2D= 10956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 7.09D-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= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -492.358273031664 -491.672550599199 0.685722432465 -492.119213034689 -0.446662435491 -492.506756495957 -0.387543461268 -492.522462409403 -0.015705913446 -492.543925553035 -0.021463143632 -492.546714941285 -0.002789388250 -492.547066575739 -0.000351634455 -492.547104467652 -0.000037891912 -492.547117370873 -0.000012903221 -492.547118612752 -0.000001241880 -492.547055211756 0.000063400996 -492.547055288828 -0.000000077071 -492.547055250737 0.000000038090 -492.547055349002 -0.000000098264 -492.547055354434 -0.000000005432 -492.547055354685 -0.000000000251 -492.547055354773 -0.000000000088 -492.547055354790 -0.000000000017 -492.547055354785 0.000000000005 -492.547055355 20 4.901980846159e+02 -2.248166769415e+03 7.151986419977e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29196303. IVT= 65632 IEndB= 65632 NGot= 2818572288 MDV= 2790355401 LenX= 2790355401 LenY= 2790340076 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= 2818571992 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29188752. 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= 4.48D+02 1.49D+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= 1.28D+02 2.28D+00. 51 vectors produced by pass 2 Test12= 5.91D-15 1.85D-09 XBig12= 1.01D+00 1.36D-01. 51 vectors produced by pass 3 Test12= 5.91D-15 1.85D-09 XBig12= 1.06D-03 4.57D-03. 44 vectors produced by pass 4 Test12= 5.91D-15 1.85D-09 XBig12= 2.90D-07 7.44D-05. 10 vectors produced by pass 5 Test12= 5.91D-15 1.85D-09 XBig12= 1.66D-11 4.08D-07. 2 vectors produced by pass 6 Test12= 5.91D-15 1.85D-09 XBig12= 1.97D-15 4.97D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 260 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.055 -0.881 117.479 0.001 -0.004 39.977 319.212 -10.332 282.222 0.004 -0.012 58.539 (Enter /mnt/data/applications/G09/g09/l716.exe) PT392.500S 2017-04-17T07:01:35.000+02:00 -18.74481 -14.07728 -14.06167 -10.01594 -9.95570 -9.94931 -9.94254 -9.93521 -9.93487 -9.93231 -9.92927 -0.97503 -0.93164 -0.80999 -0.77864 -0.72368 -0.70782 -0.62094 -0.61090 -0.56478 -0.52691 -0.51049 -0.46356 -0.44567 -0.41667 -0.41501 -0.40684 -0.39460 -0.36941 -0.34872 -0.34472 -0.33481 -0.32570 -0.27164 -0.26357 -0.25045 -0.21508 -0.21239 -0.09616 -0.08734 -0.02527 0.00814 0.06232 0.08650 0.09926 0.10791 0.11546 0.11694 0.12779 0.14605 0.17154 0.18589 0.19364 0.19708 0.22135 0.24200 0.24677 0.26024 0.26978 0.28185 0.28518 0.30035 0.32088 0.33955 0.34495 0.35014 0.36096 0.36506 0.36964 0.39134 0.39740 0.40030 0.41184 0.42377 0.43200 0.44361 0.45719 0.49170 0.50177 0.51675 0.52961 0.55758 0.59336 0.60572 0.61485 0.62839 0.65561 0.68112 0.69697 0.72681 0.76217 0.78903 0.82733 0.83789 0.85296 0.89478 0.92072 0.94880 0.97803 1.00495 1.04104 1.06133 1.10876 1.15049 1.17792 1.20277 1.25811 1.33364 1.44505 1.44736 1.69787 22.23815 22.47133 22.54991 22.56061 22.58798 22.66173 22.67110 22.75446 31.40117 31.47985 41.55794 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 -0.270521 -0.435602 0.050754 0.157681 0.340082 -0.346845 -0.367344 0.152879 -0.450911 -0.218655 -0.217187 0.279034 0.240291 0.258473 0.239206 0.236742 0.351921 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 -0.270521 -0.083681 0.050754 0.157681 0.340082 -0.067811 -0.127053 0.152879 -0.192438 0.020551 0.019555 0.00000 1.26540209e+00 -8.85209873e-01 7.12958607e-05 1.42054632e+02 -8.81123069e-01 1.17479045e+02 1.43129728e-03 -3.92023985e-03 3.99770168e+01 0.0002 0.0005 0.0008 6.2873 18.3257 21.4088 124.1678 168.0795 231.1111 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 124.1580 168.0765 231.1081 272.8081 413.5964 453.7078 465.9485 474.1180 528.0924 573.8667 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