Gaussian 09 GINC-KIMIK2072 CBGUSER 000021208 EM64L-G09RevD.01 26-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 146.0831 0 1 AuxInfo=1/0/N:11,10,9,8,6,7,5,3,4,1,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:18O1O1NNNC3C3C3C3C3C3HHHHHHH/rB:;;s1s2;;s3;s4s6;s5;s6s8;s7;s8s10;s9;s10;s11;s3;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22504.inp" -scrdir="/scratch/" chk=000021208.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 000021208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 4 5 5 5 6 6 7 8 8 9 10 10 11 4 4 6 15 16 7 8 17 18 7 9 10 9 11 12 11 13 14 1.2532 1.2532 1.4136 1.012 1.0085 1.4232 1.4105 1.0113 1.0113 1.3948 1.3949 1.3949 1.3949 1.3948 1.0881 1.3949 1.087 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 15 1 1 2 8 8 17 3 3 7 4 4 6 5 5 9 6 6 8 7 7 11 8 8 10 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 16 16 2 7 7 17 18 18 7 9 9 6 10 10 9 11 11 8 12 12 11 13 13 10 14 14 119.1594 122.0901 118.7495 122.292 118.8513 118.8567 120.0262 120.0433 119.9304 121.0521 118.9423 120.0056 121.1395 118.8659 119.9946 120.0187 119.9867 119.9946 119.9998 120.0877 119.9125 119.9998 122.274 117.7262 120.0056 120.6675 119.3269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 16 1 1 2 2 17 17 18 18 3 3 9 9 3 3 7 7 4 4 6 6 5 5 11 11 5 5 9 9 7 7 13 13 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 7 9 7 9 6 10 6 10 9 11 9 11 4 10 4 10 8 12 8 12 11 13 11 13 6 12 6 12 10 14 10 14 8 14 8 14 179.9142 -0.1465 0.2901 -179.7706 179.9467 -0.0018 -0.0776 179.9739 -179.9375 0.091 -0.0946 179.9339 0.0097 179.9576 -179.929 0.019 -179.9494 0.0452 -0.0095 179.9852 179.9302 -0.0476 -0.019 -179.9967 -179.9715 0.0338 0.0 -179.9947 179.9715 -0.0192 0.0 -179.9908 0.0095 -179.9996 179.9883 -0.0208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 91 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16905 LenC2= 3076 LenP2D= 11187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.31D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01412 0.01512 0.01552 0.01552 0.01863 0.01932 0.01980 0.02008 0.02156 0.02157 0.02157 0.02157 0.02157 0.04932 0.09864 0.12346 0.14109 0.16000 0.16000 0.16001 0.16016 0.16084 0.20654 0.22398 0.23570 0.23829 0.24989 0.25161 0.26855 0.33672 0.35016 0.35152 0.35221 0.39089 0.42315 0.42694 0.43869 0.44767 0.45678 0.45753 0.45754 0.45944 0.46382 0.46494 0.49323 0.58113 0.65387 0.76995 RFO step: Lambda=-7.15462872D-07. 1 2 0.00062537 0.00000027 0.00000029 0.00000012 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 2.45151 2.49410 2.59915 1.92138 1.94466 2.72566 2.62254 1.92032 1.92058 2.73613 2.69085 2.69061 2.66947 2.71909 2.07313 2.62697 2.06596 2.06956 2.10404 2.03862 2.14053 2.11634 2.08404 2.08280 2.10558 2.11630 2.06130 2.12717 2.10198 2.05404 2.13782 2.05075 2.09461 2.11217 2.08396 2.08706 2.12537 2.06840 2.08942 2.11876 2.04725 2.11717 2.08654 2.09245 2.10420 -3.14152 0.00022 0.00089 -3.14055 -3.14095 0.00073 0.00025 -3.14124 -3.14157 0.00003 0.00001 -3.14158 0.00038 -3.14131 -3.14136 0.00014 3.14133 -0.00016 -0.00012 3.14158 3.14142 -0.00009 -0.00008 -3.14159 -3.14155 -0.00006 0.00004 3.14153 -3.14157 -0.00003 0.00003 3.14156 -0.00001 -3.14154 3.14150 -0.00003 -0.00006 0.00022 -0.00002 0.00004 -0.00021 0.00041 -0.00004 0.00000 -0.00001 0.00006 0.00011 0.00004 0.00013 0.00001 0.00000 0.00005 0.00000 0.00002 -0.00001 0.00007 -0.00006 -0.00010 0.00010 0.00000 -0.00002 -0.00003 0.00005 -0.00001 -0.00006 0.00007 0.00003 0.00007 -0.00010 0.00000 0.00005 -0.00006 -0.00003 0.00000 0.00002 0.00006 0.00007 -0.00012 0.00005 0.00004 -0.00008 0.00000 -0.00001 -0.00004 -0.00005 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 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 0.00016 -0.00032 -0.00005 0.00006 -0.00031 0.00072 -0.00001 0.00000 0.00000 -0.00002 0.00012 -0.00002 0.00023 0.00000 0.00001 0.00014 0.00003 0.00003 -0.00010 0.00058 -0.00048 0.00058 -0.00036 -0.00022 -0.00007 -0.00010 0.00017 0.00005 -0.00013 0.00008 -0.00011 0.00013 -0.00002 -0.00008 0.00013 -0.00005 -0.00007 0.00004 0.00003 0.00001 0.00034 -0.00035 0.00004 0.00018 -0.00022 -0.00007 -0.00016 -0.00055 -0.00064 -0.00036 -0.00043 -0.00015 -0.00022 0.00002 0.00001 -0.00003 -0.00003 -0.00026 -0.00019 -0.00017 -0.00010 0.00017 0.00011 0.00008 0.00002 0.00012 0.00006 0.00006 0.00000 -0.00003 0.00004 -0.00002 0.00005 -0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00007 0.00004 -0.00029 0.00044 0.00005 0.00004 -0.00029 0.00043 -0.00004 -0.00001 -0.00002 0.00006 0.00012 0.00007 0.00011 -0.00006 -0.00004 -0.00001 -0.00004 0.00003 -0.00006 0.00014 -0.00008 -0.00084 0.00062 0.00022 -0.00010 -0.00015 0.00025 -0.00008 -0.00026 0.00035 0.00031 0.00014 -0.00046 0.00005 0.00014 -0.00019 -0.00007 -0.00001 0.00008 0.00021 0.00038 -0.00059 0.00016 0.00019 -0.00035 -0.00001 -0.00008 -0.00039 -0.00046 -0.00029 -0.00032 -0.00010 -0.00014 -0.00004 -0.00003 0.00002 0.00002 -0.00015 -0.00011 -0.00008 -0.00005 0.00011 0.00007 0.00005 0.00000 0.00006 0.00004 0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00013 0.00012 0.00000 0.00009 -0.00060 0.00115 -0.00005 -0.00001 -0.00002 0.00005 0.00024 0.00006 0.00033 -0.00006 -0.00003 0.00013 -0.00002 0.00006 -0.00016 0.00072 -0.00056 -0.00027 0.00026 0.00001 -0.00016 -0.00025 0.00042 -0.00003 -0.00039 0.00043 0.00020 0.00028 -0.00048 -0.00003 0.00027 -0.00024 -0.00014 0.00003 0.00011 0.00022 0.00071 -0.00094 0.00020 0.00037 -0.00057 -0.00007 -0.00024 -0.00094 -0.00110 -0.00065 -0.00075 -0.00025 -0.00036 -0.00002 -0.00002 -0.00001 -0.00001 -0.00041 -0.00030 -0.00025 -0.00015 0.00028 0.00017 0.00013 0.00002 0.00018 0.00010 0.00008 0.00000 -0.00004 0.00007 -0.00004 0.00007 -0.00003 0.00002 -0.00003 0.00002 0.00001 -0.00005 0.00009 0.00004 2.45138 2.49422 2.59915 1.92147 1.94406 2.72682 2.62249 1.92032 1.92056 2.73618 2.69109 2.69066 2.66980 2.71903 2.07311 2.62710 2.06595 2.06962 2.10387 2.03935 2.13996 2.11607 2.08430 2.08281 2.10542 2.11605 2.06172 2.12714 2.10158 2.05447 2.13802 2.05103 2.09414 2.11214 2.08423 2.08682 2.12523 2.06843 2.08952 2.11899 2.04796 2.11624 2.08674 2.09282 2.10363 3.14159 -0.00001 -0.00005 3.14153 3.14158 -0.00002 0.00000 3.14159 -3.14159 0.00001 0.00000 3.14159 -0.00002 3.14158 3.14158 -0.00001 -3.14158 0.00001 0.00001 -3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14159 0.00001 0.00000 -3.14159 3.14159 -0.00001 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000411 0.000071 0.002158 0.000625 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.081421e-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 5 5 5 6 6 7 8 8 9 10 10 11 4 4 6 15 16 7 8 17 18 7 9 10 9 11 12 11 13 14 1.2973 1.3198 1.3754 1.0167 1.0291 1.4424 1.3878 1.0162 1.0163 1.4479 1.4239 1.4238 1.4126 1.4389 1.0971 1.3901 1.0933 1.0952 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 6 15 1 1 2 8 8 17 3 3 7 4 4 6 5 5 9 6 6 8 7 7 11 8 8 10 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 16 16 2 7 7 17 18 18 7 9 9 6 10 10 9 11 11 8 12 12 11 13 13 10 14 14 120.5523 116.8045 122.6432 121.2573 119.4069 119.3358 120.6408 121.2553 118.1039 121.8779 120.4343 117.6878 122.4881 117.4995 120.0124 121.0185 119.4019 119.5796 121.7745 118.5108 119.7147 121.3961 117.2988 121.3051 119.5497 119.8888 120.5615 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 15 15 16 16 1 1 2 2 17 17 18 18 3 3 9 9 3 3 7 7 4 4 6 6 5 5 11 11 5 5 9 9 7 7 13 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 7 9 7 9 6 10 6 10 9 11 9 11 4 10 4 10 8 12 8 12 11 13 11 13 6 12 6 12 10 14 10 14 8 14 8 180.004 0.0127 0.0508 180.0595 180.0365 0.0421 0.0145 180.0201 -179.9985 0.0016 0.0005 180.0007 0.022 180.0163 180.0135 0.0078 -180.0151 -0.0092 -0.0068 -180.0008 -180.0099 -0.0053 -0.0045 -179.9999 180.0024 -0.0037 0.0022 -180.0038 180.0013 -0.0018 0.0015 179.9984 -0.0003 -179.9972 -180.005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:11,10,9,8,6,7,5,3,4,1,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:18O1O1NNNC3C3C3C3C3C3HHHHHHH/rB:;;s1s2;;s3;s4s6;s5;s6s8;s7;s8s10;s9;s10;s11;s3;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.195252 0.000000 4.112444 2.486149 0.000000 1.253247 1.253170 2.859981 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-0.02933 -0.02266 0.00224 -0.01832 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13264 0.85893 0.98164 0.91885 1.28689 0.97759 1.06704 0.40151 0.22529 0.37497 1.13257 0.85901 0.97205 0.92476 1.24002 1.03374 1.08303 0.38729 0.23713 0.40050 1.15908 0.83130 0.81794 0.76719 1.01979 0.93939 1.18278 0.24103 0.19237 0.54983 1.15950 0.83054 0.89473 0.58264 1.02319 0.95810 0.99331 0.18331 0.03023 0.30516 1.15904 0.83140 0.81166 0.76242 0.94526 0.98561 1.21901 0.19684 0.22047 0.56815 1.17440 0.81397 0.77152 0.29330 0.93478 0.86774 0.77588 -0.09982 -0.09911 0.17127 1.17413 0.81401 0.75757 0.28393 0.79280 0.94921 0.92746 -0.04141 -0.11180 0.23221 1.17445 0.81403 0.77585 0.28675 0.83220 0.96865 0.76507 -0.08143 -0.32206 0.17428 1.17415 0.81418 0.73469 0.54322 0.90342 0.91875 0.87506 0.17494 0.17535 0.28283 1.17436 0.81404 0.75655 0.54645 0.93525 0.95362 0.73685 0.08353 0.12864 0.21595 1.17424 0.81416 0.74175 0.53569 0.92253 0.91604 0.82887 0.17426 0.08233 0.27049 0.51678 0.25770 0.51062 0.20560 0.51740 0.24886 0.50135 0.20618 0.47562 0.15361 0.49621 0.19039 0.49704 0.19389 -7.3774 -2.2343 0.0054 7.7083 -60.9118 -52.8646 -67.3504 -3.9814 0.0400 -0.0192 -0.5362 7.5110 -6.9748 -3.9814 0.0400 -0.0192 -110.3620 -20.7456 -0.0027 -15.3044 -8.4561 -0.0600 13.5070 3.2636 0.0630 -0.0277 -1348.2409 -484.6956 -67.2832 -27.8133 0.4246 -21.7784 -0.1252 -0.0203 -0.0007 -324.2471 -285.6706 -124.5180 -0.0174 0.1072 6.0659 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:11,10,9,8,6,7,5,3,4,1,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:18O1O1NNNC3C3C3C3C3C3HHHHHHH/rB:;;s1s2;;s3;s4s6;s5;s6s8;s7;s8s10;s9;s10;s11;s3;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.280727 0.000000 4.244453 2.622690 0.000000 1.297283 1.319822 2.949395 0.000000 6.361588 6.465267 4.867312 5.669806 0.000000 3.700262 2.867552 1.375411 2.533824 3.746974 0.000000 2.366610 2.384878 2.468113 1.442359 4.229399 1.447899 0.000000 5.012148 5.096896 3.728569 4.282625 1.387786 2.478206 2.841723 0.000000 4.823597 4.285895 2.429713 3.802246 2.437605 1.423937 2.457636 1.412623 0.000000 2.739987 3.656198 3.754420 2.450332 3.704158 2.487155 1.423807 2.444543 2.821845 0.000000 4.129943 4.834701 4.248375 3.741615 2.440692 2.873004 2.453958 1.438881 2.464263 1.390132 0.000000 5.806566 4.964644 2.653596 4.697491 2.682010 2.173113 3.451277 2.176091 1.097055 3.918892 3.459698 0.000000 2.343184 3.926000 4.620230 2.609434 4.605430 3.459951 2.156442 3.448914 3.914552 1.093260 2.169567 5.011591 0.000000 4.770122 5.791860 5.343476 4.613382 2.678534 3.968134 3.447861 2.200060 3.454929 2.163339 1.095162 4.363001 2.515050 0.000000 5.260878 3.563360 1.016748 3.966127 4.974194 2.085009 3.389779 4.044167 2.637162 4.569956 4.840212 2.421140 5.509796 5.918535 0.000000 3.817173 1.821595 1.029069 2.552951 5.759782 2.056033 2.622625 4.531438 3.341227 4.035857 4.806143 3.674651 4.720144 5.886894 1.794860 0.000000 6.756096 7.150403 5.773596 6.228641 1.016192 4.570398 4.819198 2.096684 3.359015 4.020482 2.639473 3.694885 4.754307 2.441024 5.950351 6.617638 0.000000 7.096204 6.921978 4.996211 6.277741 1.016327 4.082823 4.843240 2.102974 2.665065 4.540141 3.372943 2.474922 5.506750 3.693320 4.893670 5.968256 1.743157 0.000000 2.2374632 0.7840837 0.5806160 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16905 LenC2= 3072 LenP2D= 11127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.46D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 121 121 121 121 121 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -546.492029350048 -546.592339303796 -0.100309953748 -546.720305518091 -0.127966214296 -545.604239036604 1.116066481487 -546.651593046568 -1.047354009964 -546.710331739075 -0.058738692507 -546.786150124874 -0.075818385800 -546.794403297714 -0.008253172839 -546.798814902111 -0.004411604398 -546.799156208533 -0.000341306421 -546.799161620280 -0.000005411748 -546.799163047096 -0.000001426816 -546.799164505754 -0.000001458657 -546.799164560205 -0.000000054451 -546.799164591515 -0.000000031310 -546.799164618753 -0.000000027238 -546.799164667988 -0.000000049235 -546.799164669032 -0.000000001043 -546.799164669098 -0.000000000067 -546.799164669104 -0.000000000005 -546.799164669 20 5.450396077936e+02 -2.475994217275e+03 7.856001768638e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31083501. IVT= 66202 IEndB= 66202 NGot= 402653184 MDV= 372551858 LenX= 372551858 LenY= 372536041 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.90247386e+00 -8.79025738e-01 2.11172596e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.022623673 0.051194518 -0.000069460 0.045086539 -0.050698785 0.000038051 -0.028941882 0.006163479 0.000099547 -0.033089393 0.011855737 0.000097212 0.020259021 0.001541660 -0.000029818 0.023861840 -0.060681783 -0.000086065 0.007302577 0.016409976 -0.000012334 -0.041029734 -0.015540121 0.000029751 -0.009565872 -0.006389386 0.000000588 -0.019052503 0.016320216 -0.000031628 0.014569673 0.025613642 0.000031853 -0.001198821 -0.005010900 0.000004619 0.007634748 0.000083114 0.000003650 -0.003518009 0.004152291 -0.000000165 -0.006338400 -0.003031914 -0.000020058 0.008845097 0.008135696 -0.000058322 -0.003625954 0.002104905 0.000001195 -0.003822601 -0.002222346 0.000001383 0.060681783 0.018626154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -546.815328525202 -546.815381908133 -0.000053382932 -546.815377041271 0.000004866862 -546.815382583895 -0.000005542624 -546.815382620343 -0.000000036447 -546.815382940138 -0.000000319796 -546.815382948856 -0.000000008718 -546.815382949158 -0.000000000303 -546.815382949170 -0.000000000012 -546.815382949184 -0.000000000013 -546.815382949182 0.000000000001 -546.815382949 11 5.443387735499e+02 -2.454941221234e+03 7.755718422606e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31082181. IVT= 66202 IEndB= 66202 NGot= 402653184 MDV= 372551858 LenX= 372551858 LenY= 372536041 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.770865 -18.768782 -14.183589 -14.035108 -14.017767 -9.980768 -9.977546 -9.952973 -9.923182 -9.915402 -9.913749 -1.074343 -0.918199 -0.869844 -0.856630 -0.779428 -0.721780 -0.684351 -0.625061 -0.581077 -0.552206 -0.509855 -0.502927 -0.484105 -0.457220 -0.440942 -0.439528 -0.423720 -0.399473 -0.385462 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6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13274 0.85886 0.98742 0.93210 1.28311 0.93775 1.07169 0.41720 0.23024 0.38851 1.13271 0.85893 0.97979 0.94127 1.19566 1.01118 1.09407 0.39477 0.26245 0.42153 1.15908 0.83130 0.81872 0.76754 1.02350 0.95191 1.17131 0.24933 0.17876 0.52638 1.15964 0.83051 0.88927 0.65215 0.99715 0.93750 0.97801 0.17152 0.04013 0.31954 1.15903 0.83140 0.81288 0.76059 0.95409 0.98748 1.21223 0.18718 0.23145 0.55473 1.17444 0.81401 0.77170 0.30761 0.92662 0.86475 0.76293 -0.10051 -0.10272 0.17366 1.17422 0.81409 0.75242 0.34894 0.77407 0.92525 0.91836 -0.05949 -0.10802 0.24334 1.17447 0.81407 0.77518 0.30640 0.83330 0.95741 0.75594 -0.07887 -0.30924 0.17592 1.17419 0.81423 0.73247 0.55395 0.88731 0.90627 0.87927 0.17596 0.16808 0.29798 1.17439 0.81405 0.75703 0.55640 0.93492 0.94258 0.73392 0.07889 0.12275 0.21887 1.17429 0.81419 0.74146 0.54675 0.91827 0.89927 0.82652 0.17296 0.07779 0.27527 0.51338 0.27054 0.50681 0.21136 0.51360 0.25872 0.49525 0.20079 0.46405 0.17029 0.49367 0.18781 0.49420 0.19265 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N C C C C C C H H H H H H H -0.239627 -0.292363 -0.677813 0.024584 -0.691057 0.407503 0.216808 0.595404 -0.589727 -0.333804 -0.446776 0.216072 0.281830 0.227676 0.303962 0.365660 0.318524 0.313145 0.00000 -3.21257689e+00 -1.00249281e+00 1.78527993e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.1656 -2.5481 0.0005 8.5539 -60.9175 -52.5813 -67.8621 -4.1785 0.0063 -0.0097 -0.4639 7.8724 -7.4085 -4.1785 0.0063 -0.0097 -126.9362 -24.6946 -0.0181 -16.6397 -7.6150 -0.0291 12.5580 3.0066 0.0020 -0.0177 -1376.0076 -501.4468 -68.3001 -32.9510 -0.0694 -27.2202 -0.0396 -0.1598 0.0192 -337.9205 -294.1550 -128.6863 -0.0425 -0.0225 4.0486 0 -546.8153829 3.382E-9 9.385E-5 -0.3448861,5.8529085,-5.5080224,-3.1066074,0.0047203,-0.0071963 C01 [X(C6H7N3O2)] -3.2125769 -1.0024928 0.0001785 @ 0.000046668 -0.000086007 -0.000029145 0.000158643 -0.000148735 0.000005671 0.000199278 0.000159857 0.000025854 0.000199630 0.000305735 0.000060401 -0.000028208 -0.000021329 0.000000449 0.000017250 0.000018121 0.000000797 -0.000241851 -0.000049055 -0.000010969 -0.000162704 0.000129615 -0.000007508 -0.000043453 -0.000168595 -0.000000307 0.000058305 -0.000055704 -0.000005425 -0.000037356 -0.000042025 0.000000581 0.000010596 -0.000003430 0.000001712 -0.000085006 0.000041887 0.000002064 0.000033429 0.000049768 0.000000933 0.000010149 -0.000042976 0.000006560 -0.000203171 -0.000084503 -0.000051696 0.000029001 0.000015708 0.000000703 0.000038801 -0.000018332 -0.000000676 146.0831 AuxInfo=1/0/N:11,10,9,8,6,7,5,3,4,1,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:18O1O1NNNC3C3C3C3C3C3HHHHHHH/rB:;;s1s2;;s3;s4s6;s5;s6s8;s7;s8s10;s9;s10;s11;s3;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000021208 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H7N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.0831 0 1 AuxInfo=1/0/N:11,10,9,8,6,7,5,3,4,1,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:18O1O1NNNC3C3C3C3C3C3HHHHHHH/rB:;;s1s2;;s3;s4s6;s5;s6s8;s7;s8s10;s9;s10;s11;s3;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19789.inp" -scrdir="/scratch/" chk=000021208-Freq.chk nprocshared=4 mem=3GB #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 000021208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000305 0.000094 0.002088 0.000698 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.726140e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 588.2152351560 124 292 124 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:11,10,9,8,6,7,5,3,4,1,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:18O1O1NNNC3C3C3C3C3C3HHHHHHH/rB:;;s1s2;;s3;s4s6;s5;s6s8;s7;s8s10;s9;s10;s11;s3;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.280727 0.000000 4.244453 2.622690 0.000000 1.297283 1.319822 2.949395 0.000000 6.361587 6.465267 4.867312 5.669807 0.000000 3.700262 2.867552 1.375411 2.533824 3.746974 0.000000 2.366609 2.384878 2.468113 1.442360 4.229399 1.447899 0.000000 5.012147 5.096896 3.728568 4.282625 1.387786 2.478205 2.841723 0.000000 4.823597 4.285895 2.429713 3.802246 2.437606 1.423936 2.457636 1.412623 0.000000 2.739987 3.656198 3.754419 2.450332 3.704158 2.487154 1.423806 2.444543 2.821845 0.000000 4.129943 4.834701 4.248375 3.741615 2.440692 2.873003 2.453958 1.438881 2.464263 1.390132 0.000000 5.806566 4.964644 2.653596 4.697491 2.682010 2.173113 3.451278 2.176090 1.097055 3.918891 3.459698 0.000000 2.343184 3.926000 4.620230 2.609435 4.605429 3.459951 2.156442 3.448914 3.914552 1.093260 2.169566 5.011591 0.000000 4.770122 5.791860 5.343476 4.613382 2.678534 3.968134 3.447861 2.200061 3.454929 2.163339 1.095162 4.363001 2.515049 0.000000 5.260878 3.563360 1.016749 3.966127 4.974195 2.085010 3.389779 4.044167 2.637163 4.569956 4.840212 2.421141 5.509796 5.918535 0.000000 3.817173 1.821595 1.029069 2.552951 5.759782 2.056034 2.622625 4.531437 3.341227 4.035857 4.806143 3.674652 4.720144 5.886894 1.794860 0.000000 6.756096 7.150403 5.773596 6.228642 1.016192 4.570398 4.819198 2.096685 3.359016 4.020482 2.639474 3.694885 4.754307 2.441025 5.950351 6.617639 0.000000 7.096204 6.921978 4.996211 6.277741 1.016327 4.082823 4.843241 2.102974 2.665065 4.540141 3.372943 2.474922 5.506749 3.693320 4.893670 5.968256 1.743157 0.000000 C6H7N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:11,10,9,8,6,7,5,3,4,1,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:18O1O1NNNC3C3C3C3C3C3HHHHHHH/rB:;;s1s2;;s3;s4s6;s5;s6s8;s7;s8s10;s9;s10;s11;s3;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 2.2374635 0.7840838 0.5806161 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16905 LenC2= 3072 LenP2D= 11127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.46D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 121 121 121 121 121 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -546.499026593479 -546.604954064844 -0.105927471365 -546.736515515897 -0.131561451052 -545.983282246619 0.753233269278 -546.699506080414 -0.716223833795 -546.712923102979 -0.013417022565 -546.808786082274 -0.095862979295 -546.813592114266 -0.004806031991 -546.815308920378 -0.001716806113 -546.815365142094 -0.000056221716 -546.815366830238 -0.000001688144 -546.815382502866 -0.000015672628 -546.815382340225 0.000000162642 -546.815382482596 -0.000000142372 -546.815382555145 -0.000000072549 -546.815382701892 -0.000000146747 -546.815382707596 -0.000000005704 -546.815382707714 -0.000000000118 -546.815382707749 -0.000000000035 -546.815382707750 -0.000000000002 -546.815382707750 0.000000000000 -546.815382708 21 5.443387741157e+02 -2.454941248963e+03 7.755718569833e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31082385. IVT= 66406 IEndB= 66406 NGot= 402653184 MDV= 372551654 LenX= 372551654 LenY= 372535837 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31074553. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.89D-15 1.75D-09 XBig12= 9.23D+02 2.09D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.89D-15 1.75D-09 XBig12= 4.38D+02 6.72D+00. 54 vectors produced by pass 2 Test12= 5.89D-15 1.75D-09 XBig12= 1.67D+00 2.20D-01. 54 vectors produced by pass 3 Test12= 5.89D-15 1.75D-09 XBig12= 1.71D-03 4.75D-03. 44 vectors produced by pass 4 Test12= 5.89D-15 1.75D-09 XBig12= 3.85D-07 7.46D-05. 6 vectors produced by pass 5 Test12= 5.89D-15 1.75D-09 XBig12= 3.09D-11 7.17D-07. 2 vectors produced by pass 6 Test12= 5.89D-15 1.75D-09 XBig12= 3.04D-15 7.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 268 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.403 -1.798 114.150 -0.001 -0.004 38.243 444.104 -5.531 293.933 0.005 -0.037 54.047 (Enter /mnt/data/applications/G09/g09/l716.exe) PT459.400S 2017-04-26T12:57:08.000+02:00 -18.77086 -18.76878 -14.18359 -14.03511 -14.01777 -9.98077 -9.97755 -9.95297 -9.92318 -9.91540 -9.91375 -1.07434 -0.91820 -0.86984 -0.85663 -0.77943 -0.72178 -0.68435 -0.62506 -0.58108 -0.55221 -0.50985 -0.50293 -0.48410 -0.45722 -0.44094 -0.43953 -0.42372 -0.39947 -0.38546 -0.37602 -0.36696 -0.33050 -0.32149 -0.27321 -0.23904 -0.23462 -0.21380 -0.20212 -0.19391 -0.10761 -0.03835 -0.01591 0.03680 0.06270 0.07675 0.08217 0.09910 0.10590 0.13209 0.15106 0.16047 0.17842 0.18571 0.18990 0.21893 0.23072 0.25245 0.26007 0.26242 0.29302 0.32009 0.32054 0.32476 0.34170 0.35969 0.36957 0.38151 0.38204 0.39127 0.39549 0.39845 0.41389 0.42335 0.45287 0.46284 0.47425 0.48783 0.51030 0.53204 0.56708 0.59202 0.60155 0.60874 0.63596 0.64664 0.66085 0.69300 0.71339 0.72369 0.74966 0.78473 0.80982 0.85410 0.88341 0.89734 0.90882 0.95185 0.97266 0.98942 1.02691 1.05333 1.09749 1.13837 1.16559 1.20921 1.27395 1.34152 1.39012 1.45490 1.46272 1.58957 1.76006 22.24073 22.53280 22.56668 22.63963 22.68737 22.75326 31.37339 31.46784 31.49407 41.48106 41.57982 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N C C C C C C H H H H H H H -0.239627 -0.292362 -0.677813 0.024584 -0.691058 0.407506 0.216806 0.595404 -0.589729 -0.333803 -0.446775 0.216073 0.281830 0.227675 0.303961 0.365660 0.318524 0.313145 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N N C C C C C C -0.239627 -0.292362 -0.008192 0.024584 -0.059389 0.407506 0.216806 0.595404 -0.373657 -0.051973 -0.219099 0.00000 3.21370137e+00 9.98881785e-01 7.79184166e-04 1.69403489e+02 -1.79750706e+00 1.14149730e+02 -5.49946628e-04 -3.79218674e-03 3.82430176e+01 -9.8321 -7.6148 -3.4159 0.0004 0.0006 0.0007 88.3929 101.0682 207.5990 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 88.3927 101.0678 207.5988 250.7817 278.4961 342.6820 363.7083 408.3971 409.5912 428.2730 449.6512 474.7397 519.7501 572.6580 606.3606 628.9773 660.7967 699.8233 742.0253 762.3477 765.9871 796.4579 832.9698 951.4939 971.4841 1018.9383 1078.8527 1097.0745 1147.4376 1220.2838 1253.2981 1275.6294 1323.8364 1359.5216 1437.3326 1502.5403 1508.6297 1554.0747 1591.8277 1644.9006 1651.3916 3121.2064 3144.8120 3181.2767 3373.5061 3560.0055 3644.3053 3699.3644 7.7959 6.4121 4.1701 5.9552 4.4826 3.2090 9.1745 4.6365 1.0247 1.6001 1.8879 1.1809 5.0062 4.8666 7.2761 5.7631 3.1703 2.9490 6.2750 8.6030 1.2048 1.4689 2.0178 2.6518 1.3002 1.6725 2.7574 1.5860 1.6041 2.9845 2.1711 2.3507 3.1682 2.8407 5.7936 3.7818 4.2016 2.0647 2.2093 1.8696 2.1721 1.0911 1.0896 1.0950 1.0567 1.0453 1.0935 1.1040 0.0359 0.0386 0.1059 0.2207 0.2048 0.2220 0.7151 0.4556 0.1013 0.1729 0.2249 0.1568 0.7968 0.9403 1.5762 1.3433 0.8156 0.8510 2.0356 2.9458 0.4165 0.5490 0.8249 1.4145 0.7230 1.0231 1.8909 1.1246 1.2444 2.6185 2.0093 2.2537 3.2714 3.0935 7.0520 5.0303 5.6341 2.9381 3.2983 2.9805 3.4900 6.2627 6.3492 6.5293 7.0857 7.8052 8.5562 8.9015 0.0098 0.0651 7.7402 1.0384 0.1624 8.2430 1.2538 1.0311 2.1437 216.4390 52.1823 182.4742 2.2568 1.5173 10.5413 0.1656 31.4804 10.6916 0.2083 1.4402 117.7702 22.4895 92.7922 8.1165 1.2079 6.1748 5.3875 9.7714 162.0123 226.4420 61.2764 270.2603 143.9614 16.9537 11.4790 43.5306 4.3023 50.4155 269.4632 75.4456 573.9757 18.3614 8.8450 4.9677 78.0563 118.5447 51.8070 25.9192 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.47 0.00 0.00 -0.33 0.00 0.00 0.09 0.00 0.00 0.02 0.00 0.00 0.12 0.00 0.00 0.01 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 -0.24 0.00 0.00 -0.23 0.00 0.00 0.26 0.00 0.00 -0.35 0.00 0.00 -0.38 0.00 0.00 0.27 0.00 0.00 -0.10 0.00 0.00 0.04 0.00 0.00 0.30 0.00 0.00 0.02 0.00 0.00 0.36 0.00 0.00 -0.23 0.00 0.00 0.07 0.00 0.00 0.32 0.00 0.00 -0.15 0.00 0.00 -0.14 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.23 0.00 0.00 -0.16 0.00 0.00 0.02 0.00 0.00 -0.29 0.00 0.00 -0.19 0.00 0.00 -0.25 0.00 0.00 -0.09 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