Gaussian 09 GINC-KIMIK2074 CBGUSER 000275117 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 186.10389999999995 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:21O1O1O1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1s2;;s5;;s4;s7;s7;s8s9;s8s10;s5s7;s3s6;s9;s10;s11;s12;s13;s6;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-388.inp" -scrdir="/scratch/" chk=000275117.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000275117 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 13 14 4 4 14 8 6 13 14 20 9 10 13 11 12 11 15 12 16 17 18 19 21 1.2213 1.2203 1.2019 1.4775 1.3614 1.3069 1.4382 1.0275 1.4094 1.407 1.4773 1.4042 1.4037 1.3923 1.0898 1.3931 1.0962 1.0957 1.0962 1.0995 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A29 A30 A31 1 1 2 6 5 5 14 9 9 10 4 4 11 7 7 11 7 7 12 8 8 9 8 8 10 5 5 7 3 3 6 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 8 8 13 14 20 20 10 13 13 11 12 12 11 15 15 12 16 16 9 17 17 10 18 18 7 19 19 6 21 21 124.6754 117.5822 117.7424 120.0661 118.8119 121.6042 119.5838 119.8138 118.3078 121.8784 119.3561 119.5376 121.1063 120.2414 120.3343 119.4243 120.2868 119.7577 119.9555 119.2828 119.7203 120.997 119.2689 119.8385 120.8926 118.4656 126.1638 115.3706 123.7507 125.8192 110.4301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 13 13 6 6 5 5 20 20 10 10 13 13 9 9 13 13 9 9 10 10 4 4 12 12 4 4 11 11 7 7 15 15 7 7 16 16 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 6 6 13 13 14 14 14 14 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 11 12 11 12 14 20 7 19 3 21 3 21 11 15 11 15 12 16 12 16 5 19 5 19 9 17 9 17 10 18 10 18 8 17 8 17 8 18 8 18 -0.0204 179.9796 179.9788 -0.0211 -179.9988 0.0021 179.9697 0.0111 -0.0042 179.9951 179.9949 -0.0058 0.0006 179.9991 -179.9998 -0.0013 -0.0002 -179.9975 -179.9998 0.0029 179.9629 -0.0741 -0.0375 179.9255 -179.9989 0.0012 0.0011 -179.9988 179.9993 -0.0002 -0.0007 179.9998 -0.001 179.9989 -179.9996 0.0003 0.0003 179.9997 179.9975 -0.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 126 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4247 LenP2D= 14677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.43D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00667 0.01066 0.01185 0.01186 0.01402 0.01623 0.01723 0.01731 0.01806 0.01998 0.02055 0.02063 0.02093 0.02102 0.02126 0.02129 0.02924 0.09606 0.13060 0.15242 0.16000 0.16000 0.16000 0.16004 0.16126 0.19670 0.20928 0.22002 0.22070 0.22297 0.23163 0.24814 0.24982 0.25000 0.25011 0.25554 0.31602 0.33148 0.33810 0.34108 0.34119 0.34160 0.34880 0.35048 0.38075 0.40752 0.41739 0.43128 0.44598 0.45599 0.45822 0.48561 0.52596 0.65904 0.75154 0.95019 1.02535 RFO step: Lambda=-3.01914160D-05 EMin= 6.66598150D-03 1 2 3 0.00221412 0.00000412 0.00000000 0.00000280 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A29 A30 A31 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 2.44277 2.44118 2.35849 2.80708 2.60193 2.49153 2.65992 1.95480 2.69064 2.69663 2.77019 2.66691 2.67423 2.65758 2.07195 2.65156 2.06723 2.06510 2.06546 2.09683 2.10806 2.16802 2.05760 2.05757 2.05778 2.12178 2.11263 2.04877 2.08371 2.08059 2.11888 2.07293 2.07644 2.13381 2.10823 2.08897 2.08598 2.10112 2.07039 2.11168 2.06633 2.08584 2.13102 2.07317 2.08333 2.12669 2.10339 2.13801 2.04179 2.20429 2.16835 1.91055 0.00157 -3.14002 3.14007 -0.00153 -3.14153 0.00002 3.14111 0.00022 0.00011 3.14150 -3.14145 -0.00005 0.00001 -3.14157 -3.14157 0.00003 -0.00002 -3.14158 3.14156 0.00000 -3.14113 -0.00020 0.00047 3.14140 3.14157 -0.00001 -0.00002 3.14159 -3.14157 0.00000 0.00002 -3.14159 0.00001 3.14158 -3.14159 -0.00002 0.00000 -3.14157 3.14156 -0.00001 -0.00029 -0.00028 -0.00019 -0.00127 -0.00001 -0.00040 -0.00005 -0.00012 -0.00009 -0.00015 0.00014 0.00038 0.00048 -0.00017 -0.00003 -0.00019 0.00001 0.00000 -0.00002 -0.00010 -0.00023 -0.00072 0.00037 0.00036 -0.00065 -0.00040 0.00000 0.00040 0.00002 -0.00008 0.00006 0.00032 0.00031 -0.00063 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00004 0.00030 -0.00016 -0.00015 0.00028 -0.00018 -0.00010 -0.00030 0.00029 0.00001 -0.00006 -0.00002 0.00008 -0.00015 -0.00015 0.00015 0.00015 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00006 -0.00004 -0.00784 0.00044 -0.00034 -0.00072 -0.00052 -0.00069 -0.00067 0.00073 0.00122 0.00167 -0.00070 -0.00035 -0.00087 0.00008 -0.00005 -0.00009 -0.00081 -0.00136 -0.00411 0.00211 0.00201 -0.00354 -0.00245 -0.00138 0.00382 -0.00022 -0.00033 0.00055 0.00199 0.00187 -0.00387 -0.00018 0.00003 0.00015 0.00003 0.00019 -0.00022 0.00224 -0.00137 -0.00087 0.00200 -0.00167 -0.00033 -0.00201 0.00254 -0.00053 -0.00046 -0.00129 0.00175 -0.00188 -0.00188 0.00185 0.00184 -0.00021 -0.00001 0.00156 -0.00066 -0.00140 0.00135 -0.00159 0.00116 -0.00008 -0.00006 -0.00009 -0.00006 0.00008 -0.00003 0.00008 -0.00003 -0.00122 0.00088 -0.00123 0.00088 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00004 0.00005 0.00001 0.00002 -0.00002 -0.00005 0.00009 0.00007 -0.00007 -0.00006 -0.00004 -0.00784 0.00044 -0.00034 -0.00072 -0.00052 -0.00069 -0.00067 0.00073 0.00122 0.00167 -0.00070 -0.00035 -0.00087 0.00008 -0.00005 -0.00009 -0.00081 -0.00136 -0.00411 0.00211 0.00200 -0.00354 -0.00245 -0.00138 0.00382 -0.00022 -0.00033 0.00055 0.00199 0.00187 -0.00387 -0.00018 0.00003 0.00015 0.00003 0.00019 -0.00022 0.00224 -0.00137 -0.00087 0.00200 -0.00167 -0.00033 -0.00201 0.00254 -0.00053 -0.00046 -0.00129 0.00175 -0.00188 -0.00188 0.00185 0.00184 -0.00021 -0.00001 0.00157 -0.00066 -0.00140 0.00135 -0.00159 0.00116 -0.00008 -0.00006 -0.00009 -0.00006 0.00008 -0.00003 0.00008 -0.00003 -0.00122 0.00088 -0.00123 0.00088 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00004 0.00005 0.00001 0.00002 -0.00002 -0.00005 0.00009 0.00007 2.44270 2.44112 2.35845 2.79924 2.60237 2.49119 2.65920 1.95428 2.68995 2.69597 2.77093 2.66813 2.67590 2.65688 2.07160 2.65068 2.06731 2.06505 2.06537 2.09601 2.10670 2.16391 2.05971 2.05957 2.05424 2.11934 2.11126 2.05259 2.08349 2.08026 2.11944 2.07492 2.07832 2.12995 2.10805 2.08901 2.08613 2.10115 2.07058 2.11146 2.06856 2.08447 2.13015 2.07517 2.08167 2.12635 2.10137 2.14055 2.04126 2.20382 2.16706 1.91230 -0.00030 3.14128 -3.14127 0.00032 3.14145 0.00001 -3.14051 -0.00044 -0.00130 -3.14033 3.14015 0.00111 -0.00007 3.14156 3.14153 -0.00003 0.00006 3.14157 -3.14154 -0.00002 3.14084 0.00068 -0.00075 -3.14091 3.14158 0.00000 -0.00001 -3.14159 -3.14159 0.00001 -0.00001 -3.14159 0.00004 -3.14156 -3.14158 0.00000 -0.00002 3.14157 -3.14153 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001271 0.000239 0.008416 0.002216 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.509597e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 13 14 4 4 14 8 6 13 14 20 9 10 13 11 12 11 15 12 16 17 18 19 21 1.2927 1.2918 1.2481 1.4854 1.3769 1.3185 1.4076 1.0344 1.4238 1.427 1.4659 1.4113 1.4151 1.4063 1.0964 1.4031 1.0939 1.0928 1.093 1.1096 1.1155 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0013|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002 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 A29 A30 A31 1 1 2 6 5 5 14 9 9 10 4 4 11 7 7 11 7 7 12 8 8 9 8 8 10 5 5 7 3 3 6 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 8 8 13 14 20 20 10 13 13 11 12 12 11 15 15 12 16 16 9 17 17 10 18 18 7 19 19 6 21 21 124.2181 117.8916 117.89 117.9021 121.5693 121.0449 117.3858 119.3877 119.2091 121.4032 118.7702 118.9714 122.2584 120.7928 119.6894 119.5178 120.3855 118.6244 120.9901 118.3918 119.5099 122.0983 118.7838 119.3661 121.8501 120.5153 122.4988 116.9859 126.2964 124.2373 109.4663 -DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-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 = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D36 D37 D38 D39 1 1 2 2 13 13 6 6 5 5 20 20 10 10 13 13 9 9 13 13 9 9 10 10 4 4 12 12 4 4 11 11 7 7 15 15 7 7 16 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 8 8 8 8 6 6 13 13 14 14 14 14 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 11 12 11 12 14 20 7 19 3 21 3 21 11 15 11 15 12 16 12 16 5 19 5 19 9 17 9 17 10 18 10 18 8 17 8 17 8 18 8 0.0902 180.0903 -180.0874 -0.0874 180.0035 0.0011 -180.0279 0.0125 0.006 -180.0054 180.0083 -0.0031 0.0009 180.0011 180.0014 0.0016 -0.0011 180.0007 -180.0016 0.0002 180.0266 -0.0116 0.0271 -180.0111 179.9987 -0.0003 -0.0014 -180.0003 -179.9989 0.0002 0.0011 -179.9998 0.0004 -180.0007 -179.9999 -0.0009 0.0001 180.0011 -180.0018 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10389999999995 AuxInfo=1/0/N:9,10,11,12,13,14,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:21O1O1O1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1s2;;s5;;s4;s7;s7;s8s9;s8s10;s5s7;s3s6;s9;s10;s11;s12;s13;s6;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.162567 0.000000 9.589932 8.792855 0.000000 1.221306 1.220343 8.612243 0.000000 7.295192 6.970957 2.768880 6.492762 0.000000 8.603472 8.332338 2.331088 7.837699 1.361390 0.000000 4.950990 4.954519 4.986633 4.266504 2.393900 3.658915 0.000000 2.312059 2.313197 7.277875 1.477500 5.041669 6.377235 2.789004 0.000000 4.126052 4.725037 6.348768 3.762218 3.657322 4.790239 1.409447 2.413050 0.000000 4.724252 4.132862 4.867901 3.764010 2.843651 4.204146 1.407038 2.413150 2.436856 0.000000 2.735025 3.575271 7.375066 2.487747 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13260 0.85894 0.98164 0.90737 1.16484 1.13880 1.04676 0.30838 0.29456 0.35587 1.13260 0.85893 0.98217 0.90696 1.36278 0.94191 1.04514 0.42368 0.17671 0.35407 1.13249 0.85920 0.98250 0.82219 1.31994 1.09088 0.98609 0.41066 0.19720 0.34421 1.15949 0.83052 0.90113 0.55853 1.02871 0.97213 0.98399 0.17872 0.05316 0.29481 1.15984 0.83015 0.90030 0.75774 0.85181 1.18325 0.85079 -0.06744 0.22619 0.25726 1.15927 0.83111 0.84271 0.69477 0.91442 0.98779 1.17435 0.08817 0.17779 0.47147 1.17439 0.81394 0.76465 0.40611 0.91011 0.93417 0.75967 -0.12677 -0.31840 0.20449 1.17437 0.81398 0.77013 0.34653 0.79685 0.94647 0.84361 -0.05079 -0.21824 0.22623 1.17435 0.81403 0.75146 0.55420 0.92391 0.94356 0.76403 0.05729 0.14343 0.24840 1.17435 0.81400 0.75264 0.57472 0.94659 0.93319 0.74622 0.10293 0.08832 0.21263 1.17436 0.81403 0.75442 0.55536 0.95475 0.92799 0.74349 0.12748 0.09981 0.21184 1.17437 0.81401 0.75440 0.56001 0.92411 0.96090 0.73917 0.06018 0.15586 0.21677 1.17434 0.81413 0.76512 0.51197 0.89888 0.91903 0.79491 0.04499 0.21643 0.23476 1.17454 0.81432 0.80583 0.33568 0.92596 0.86282 0.73230 0.13907 0.07192 0.15667 0.51703 0.24517 0.50779 0.19936 0.50661 0.20910 0.50597 0.20748 0.51539 0.26397 0.49432 0.21726 0.51374 0.31513 -5.5551 5.9724 0.0045 8.1565 -92.5868 -76.4748 -81.0508 -14.9003 -0.0167 0.0016 -9.2160 6.8960 2.3200 -14.9003 -0.0167 0.0016 -201.9379 23.3637 -0.0152 2.3424 103.2220 0.0884 7.3810 -5.8976 0.0045 0.0075 -4935.8834 -581.8037 -78.9240 -294.9153 -0.1955 -9.3842 0.0203 0.1129 0.0263 -1011.2559 -796.8769 -122.8461 0.0491 -0.0372 8.4187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10389999999995 AuxInfo=1/0/N:9,10,11,12,13,14,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:21O1O1O1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1s2;;s5;;s4;s7;s7;s8s9;s8s10;s5s7;s3s6;s9;s10;s11;s12;s13;s6;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284264 0.000000 9.918431 9.118456 0.000000 1.292659 1.291819 8.894802 0.000000 7.400345 7.055077 2.872081 6.542188 0.000000 8.696947 8.429925 2.370385 7.887966 1.376882 0.000000 5.028050 5.027418 5.171489 4.291794 2.418692 3.671176 0.000000 2.382019 2.381298 7.538044 1.485441 5.083577 6.417248 2.806353 0.000000 4.176560 4.800786 6.531081 3.776153 3.697028 4.801128 1.423825 2.420104 0.000000 4.806978 4.179320 5.122651 3.780891 2.880114 4.256860 1.426996 2.425622 2.461232 0.000000 2.771003 3.650476 7.607251 2.493223 4.877305 6.085494 2.460734 1.411269 1.406331 2.844246 0.000000 3.656638 2.776849 6.426951 2.499115 4.282246 5.658586 2.455747 1.415143 2.835583 1.403143 2.475121 0.000000 6.458512 6.468820 4.183793 5.757476 1.318463 2.309371 1.465924 4.272063 2.492655 2.522937 3.789833 3.804305 0.000000 9.811978 9.298305 1.248058 8.902254 2.430289 1.407568 4.848776 7.469239 6.089097 5.147185 7.305714 6.532166 3.612167 0.000000 4.834449 5.772160 6.885730 4.658174 4.016278 4.882358 2.185377 3.416517 1.096429 3.454767 2.167795 3.932000 2.702114 6.257336 0.000000 5.786553 4.854645 4.268240 4.674269 2.549638 3.865493 2.174553 3.428530 3.444544 1.093931 3.937915 2.178565 2.730438 4.499271 4.347747 0.000000 2.422008 3.970000 8.634101 2.687520 5.851082 6.992033 3.463209 2.169155 2.192091 3.936560 1.092803 3.453862 4.682762 8.264311 2.527381 5.030381 0.000000 3.976183 2.429050 6.751133 2.693092 4.971623 6.336088 3.458653 2.171238 3.928058 2.186784 3.452383 1.092993 4.705679 7.042432 5.024478 2.543185 4.334994 0.000000 6.845618 7.180528 4.801113 6.324400 2.131099 2.574337 2.203705 4.864804 2.676329 3.497136 4.080566 4.658427 1.109593 3.980969 2.413281 3.826709 4.786799 5.637766 0.000000 8.985854 8.965163 3.252565 8.298078 2.105921 1.034434 4.006687 6.812720 4.904103 4.862629 6.272691 6.235420 2.542686 2.095422 4.750885 4.653180 7.073591 7.018644 2.337605 0.000000 10.739637 10.340236 2.090144 9.885184 3.346777 2.066933 5.724460 8.430259 6.865195 6.168234 8.150999 7.565448 4.375301 1.115538 6.888673 5.581649 9.056928 8.121758 4.505188 2.259076 0.000000 2.3361796 0.2384691 0.2163816 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= 149 149 149 149 149 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4223 LenP2D= 14573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.94D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -697.634197650541 -696.932301159449 0.701896491091 -695.326429627170 1.605871532279 -697.726748195005 -2.400318567834 -697.974078594612 -0.247330399608 -697.973847792084 0.000230802528 -697.981877372465 -0.008029580381 -697.985768725517 -0.003891353052 -697.986249806670 -0.000481081153 -697.986400037652 -0.000150230982 -697.986478800324 -0.000078762673 -697.986499222307 -0.000020421983 -697.986503209179 -0.000003986872 -697.986490868404 0.000012340775 -697.986490971364 -0.000000102960 -697.986490973270 -0.000000001907 -697.986491006158 -0.000000032888 -697.986491012524 -0.000000006366 -697.986491013032 -0.000000000508 -697.986491013131 -0.000000000099 -697.986491013164 -0.000000000033 -697.986491013161 0.000000000003 -697.986491013 22 6.957617287779e+02 -3.211611710027e+03 1.028094679636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.18552718e+00 2.34974019e+00 1.78173966e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.064730064 0.071406156 -0.000062502 0.016724405 -0.095291393 0.000056389 0.008147922 -0.068036659 -0.000051777 -0.066437238 0.020042896 0.000005427 -0.000666704 -0.004552331 -0.000001531 -0.014610266 -0.007563141 -0.000008605 -0.017018434 0.010605234 -0.000018711 -0.008275972 0.004287860 -0.000001260 -0.000581055 0.003783517 0.000004626 -0.005963978 -0.012887854 -0.000004018 0.014228158 0.007250525 -0.000004779 0.004292306 -0.012496058 0.000004977 0.016332724 -0.005379895 0.000040700 0.005030748 0.068524155 0.000046115 -0.001635538 0.003949440 -0.000000707 -0.000281960 0.002809427 0.000000547 -0.000139315 -0.001975889 0.000000263 0.000655144 0.002073093 0.000000198 -0.005832581 0.004830320 -0.000015145 -0.003142495 0.004000707 0.000004615 -0.005555937 0.004619892 0.000005178 0.095291393 0.023493872 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -698.004168730826 -698.004168857453 -0.000000126627 -698.004128471225 0.000040386228 -698.004128142792 0.000000328433 -698.004128653296 -0.000000510504 -698.004128660906 -0.000000007610 -698.004128667380 -0.000000006474 -698.004128668100 -0.000000000721 -698.004128668352 -0.000000000251 -698.004128668369 -0.000000000017 -698.004128668367 0.000000000002 -698.004128668 11 6.949553372012e+02 -3.187900481925e+03 1.016715442288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 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 V V V V V V V V V V V V V V V V V -18.803421 -18.803142 -18.771911 -14.213869 -14.098897 -14.078555 -10.027505 -9.984373 -9.978891 -9.961265 -9.948623 -9.948077 -9.945708 -9.940033 -1.111711 -0.995519 -0.956892 -0.954168 -0.833237 -0.810127 -0.752612 -0.717008 -0.677388 -0.617158 -0.594500 -0.577504 -0.553533 -0.524276 -0.499750 -0.482511 -0.471342 -0.455339 -0.450446 -0.427202 -0.422725 -0.422377 -0.411901 -0.380904 -0.373543 -0.370265 -0.342709 -0.339328 -0.288196 -0.273452 -0.269067 -0.264031 -0.259387 -0.241551 -0.233612 -0.232375 -0.147625 -0.105119 -0.073746 -0.049312 -0.020058 0.017335 0.048641 0.062966 0.075206 0.086453 0.094157 0.097918 0.133108 0.138304 0.142299 0.154878 0.171292 0.177040 0.190372 0.214290 0.220195 0.228590 0.233788 0.252144 0.253054 0.271928 0.272338 0.301176 0.303084 0.304071 0.319450 0.321814 0.334545 0.342049 0.350334 0.358724 0.363986 0.377048 0.391056 0.393831 0.398102 0.405788 0.422154 0.464738 0.477850 0.489816 0.494176 0.504660 0.518946 0.538715 0.539638 0.548099 0.549095 0.574480 0.591558 0.612747 0.630547 0.650284 0.664683 0.671653 0.677508 0.709151 0.713305 0.730908 0.761759 0.779523 0.804682 0.818104 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130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13276 0.85883 0.99125 0.93112 1.14903 1.09552 1.04062 0.33297 0.30563 0.37258 1.13277 0.85882 0.99179 0.93099 1.35267 0.89340 1.03838 0.44147 0.19471 0.37071 1.13258 0.85914 0.98428 0.84611 1.32678 1.04778 0.98635 0.43843 0.20599 0.35828 1.15967 0.83047 0.89490 0.64675 1.00055 0.94508 0.96111 0.16934 0.05201 0.31386 1.15990 0.83011 0.90276 0.78003 0.84018 1.17271 0.84940 -0.05740 0.22559 0.25653 1.15928 0.83109 0.84584 0.67992 0.91935 0.98554 1.17092 0.08747 0.17467 0.46431 1.17440 0.81396 0.76374 0.41637 0.90660 0.92821 0.75964 -0.13076 -0.31617 0.20767 1.17442 0.81400 0.77080 0.35893 0.78356 0.94571 0.83736 -0.07777 -0.21444 0.22465 1.17438 0.81405 0.75139 0.56967 0.91657 0.93833 0.75767 0.05858 0.13671 0.24887 1.17438 0.81402 0.75354 0.58354 0.94297 0.92719 0.74005 0.10167 0.09013 0.21522 1.17438 0.81405 0.75551 0.56181 0.95029 0.92517 0.74009 0.12439 0.09768 0.21174 1.17439 0.81403 0.75538 0.56623 0.91868 0.95863 0.73665 0.06176 0.14761 0.21627 1.17436 0.81411 0.76656 0.51712 0.90301 0.91096 0.78923 0.03724 0.21210 0.23555 1.17457 0.81439 0.80363 0.33294 0.90646 0.86888 0.72809 0.13996 0.07086 0.16819 0.51373 0.24985 0.50855 0.19850 0.50615 0.20477 0.50580 0.20379 0.51217 0.27419 0.49161 0.21721 0.50952 0.32770 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N N C C C C C C C C H H H H H H H -0.210306 -0.205700 -0.185721 0.026267 0.040190 -0.318386 0.476339 0.382768 -0.366226 -0.342715 -0.355111 -0.349632 -0.360254 -0.007971 0.236424 0.292941 0.289080 0.290410 0.213644 0.291179 0.162782 0.00000 -1.98438337e+00 2.50542467e+00 -1.57485937e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0438 6.3682 -0.0040 8.1236 -100.9015 -76.5012 -81.5440 -17.5146 -0.0172 0.0082 -14.5859 9.8144 4.7715 -17.5146 -0.0172 0.0082 -171.9789 23.0072 -0.0513 4.9125 120.8165 -0.1020 7.1030 -5.1538 -0.0318 -0.0171 -5467.6640 -573.8899 -79.7220 -405.2094 -0.2776 -21.8451 0.0923 0.1536 0.0659 -1058.4654 -835.5872 -122.3276 0.2015 0.0557 4.8111 0 -698.0041287 5.476E-9 4.796E-4 -10.8442897,7.2967701,3.5475196,-13.0216834,-0.0127629,0.0060763 C01 [X(C8H7N3O3)] -1.9843834 2.5054247 -0.0015749 @ 0.000132829 -0.000517215 -0.000138768 0.000367784 0.000371345 -0.000138828 0.000006858 0.000195050 -0.000008761 -0.001730569 0.000462472 0.000395188 0.000491771 -0.000469931 -0.000005566 -0.000273514 0.000611616 -0.000012104 0.000207246 -0.000312075 -0.000020454 0.002544955 -0.000582092 -0.000098926 0.000090987 0.000107059 0.000005781 0.000116134 0.000009464 0.000003254 -0.000812254 0.000129453 -0.000016061 -0.000891695 0.000148859 -0.000015965 -0.000878434 0.000366552 0.000049274 0.000014543 -0.000186265 0.000020292 0.000020002 -0.000027648 0.000000147 0.000010451 -0.000023432 0.000002583 0.000003853 -0.000008990 0.000000884 0.000030117 0.000026110 0.000000690 0.000152414 -0.000076318 -0.000014458 0.000222483 -0.000068226 -0.000001514 0.000174038 -0.000155786 -0.000006689 186.10389999999995 AuxInfo=1/0/N:9,10,11,12,13,14,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:21O1O1O1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1s2;;s5;;s4;s7;s7;s8s9;s8s10;s5s7;s3s6;s9;s10;s11;s12;s13;s6;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000275117 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H7N3O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.10389999999995 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:21O1O1O1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1s2;;s5;;s4;s7;s7;s8s9;s8s10;s5s7;s3s6;s9;s10;s11;s12;s13;s6;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-830.inp" -scrdir="/scratch/" chk=000275117-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 000275117 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 2 2 2 0 0 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 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| 0.002540 0.000478 0.009463 0.002194 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.319141e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 778.2255600934 154 364 154 50 50 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10389999999995 AuxInfo=1/0/N:9,10,11,12,13,14,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:21O1O1O1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1s2;;s5;;s4;s7;s7;s8s9;s8s10;s5s7;s3s6;s9;s10;s11;s12;s13;s6;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284265 0.000000 9.918431 9.118456 0.000000 1.292660 1.291819 8.894803 0.000000 7.400345 7.055077 2.872081 6.542189 0.000000 8.696948 8.429925 2.370385 7.887967 1.376882 0.000000 5.028050 5.027417 5.171489 4.291794 2.418693 3.671176 0.000000 2.382020 2.381298 7.538044 1.485442 5.083577 6.417248 2.806353 0.000000 4.176560 4.800786 6.531081 3.776154 3.697028 4.801129 1.423824 2.420104 0.000000 4.806977 4.179320 5.122651 3.780891 2.880114 4.256860 1.426996 2.425621 2.461232 0.000000 2.771003 3.650476 7.607251 2.493223 4.877305 6.085494 2.460733 1.411269 1.406331 2.844245 0.000000 3.656639 2.776850 6.426951 2.499116 4.282246 5.658586 2.455746 1.415143 2.835583 1.403142 2.475121 0.000000 6.458512 6.468820 4.183794 5.757476 1.318464 2.309372 1.465924 4.272063 2.492655 2.522937 3.789833 3.804305 0.000000 9.811979 9.298306 1.248058 8.902255 2.430289 1.407567 4.848777 7.469239 6.089097 5.147186 7.305715 6.532166 3.612168 0.000000 4.834449 5.772160 6.885730 4.658175 4.016278 4.882358 2.185377 3.416517 1.096429 3.454767 2.167796 3.932000 2.702114 6.257336 0.000000 5.786553 4.854645 4.268241 4.674269 2.549638 3.865493 2.174553 3.428530 3.444544 1.093931 3.937915 2.178565 2.730439 4.499272 4.347747 0.000000 2.422008 3.970000 8.634101 2.687520 5.851083 6.992033 3.463208 2.169155 2.192091 3.936559 1.092803 3.453862 4.682762 8.264311 2.527381 5.030381 0.000000 3.976184 2.429050 6.751133 2.693092 4.971623 6.336088 3.458653 2.171237 3.928058 2.186784 3.452383 1.092992 4.705678 7.042432 5.024478 2.543184 4.334994 0.000000 6.845618 7.180529 4.801113 6.324401 2.131100 2.574337 2.203705 4.864804 2.676329 3.497136 4.080566 4.658427 1.109592 3.980969 2.413282 3.826710 4.786799 5.637765 0.000000 8.985853 8.965163 3.252565 8.298078 2.105921 1.034434 4.006687 6.812719 4.904103 4.862629 6.272691 6.235420 2.542686 2.095422 4.750885 4.653180 7.073591 7.018643 2.337605 0.000000 10.739637 10.340236 2.090143 9.885184 3.346776 2.066933 5.724459 8.430258 6.865194 6.168234 8.150998 7.565448 4.375301 1.115537 6.888673 5.581649 9.056927 8.121757 4.505187 2.259076 0.000000 C8H7N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10389999999995 AuxInfo=1/0/N:9,10,11,12,13,14,7,8,5,6,4,3,1,2/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:21O1O1O1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1s2;;s5;;s4;s7;s7;s8s9;s8s10;s5s7;s3s6;s9;s10;s11;s12;s13;s6;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 2.3361795 0.2384691 0.2163816 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= 4851 NPrTT= 25515 LenC2= 4223 LenP2D= 14573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.94D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -697.628545665182 -697.618681661858 0.009864003324 -695.211796726501 2.406884935358 -697.692480325828 -2.480683599327 -697.979270677278 -0.286790351450 -697.983990110037 -0.004719432759 -697.993927862573 -0.009937752536 -698.002701889594 -0.008774027021 -698.003693861413 -0.000991971819 -698.004015871480 -0.000322010067 -698.004065218857 -0.000049347377 -698.004142888829 -0.000077669972 -698.004169369128 -0.000026480299 -698.004173296961 -0.000003927834 -698.004126209197 0.000047087764 -698.004126260402 -0.000000051205 -698.004126279381 -0.000000018978 -698.004126284775 -0.000000005394 -698.004126361154 -0.000000076379 -698.004126364454 -0.000000003301 -698.004126364568 -0.000000000114 -698.004126364601 -0.000000000033 -698.004126364602 -0.000000000001 -698.004126365 23 6.949553473786e+02 -3.187900470475e+03 1.016715436638e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 402653184 MDV= 331333265 LenX= 331333265 LenY= 331309108 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096382. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.88D-15 1.52D-09 XBig12= 1.32D+03 3.26D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.88D-15 1.52D-09 XBig12= 5.04D+02 5.07D+00. 63 vectors produced by pass 2 Test12= 7.88D-15 1.52D-09 XBig12= 1.31D+00 1.58D-01. 63 vectors produced by pass 3 Test12= 7.88D-15 1.52D-09 XBig12= 2.71D-03 6.67D-03. 58 vectors produced by pass 4 Test12= 7.88D-15 1.52D-09 XBig12= 5.02D-07 8.31D-05. 15 vectors produced by pass 5 Test12= 7.88D-15 1.52D-09 XBig12= 5.16D-11 1.35D-06. 2 vectors produced by pass 6 Test12= 7.88D-15 1.52D-09 XBig12= 9.70D-15 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 327 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.261 -4.214 129.402 0.004 -0.011 45.012 600.088 -44.589 350.801 0.029 -0.040 65.145 (Enter /mnt/data/applications/G09/g09/l716.exe) PT691.300S 2018-04-26T09:41:52.000+02:00 -18.80342 -18.80314 -18.77191 -14.21387 -14.09890 -14.07856 -10.02750 -9.98437 -9.97889 -9.96126 -9.94862 -9.94808 -9.94571 -9.94003 -1.11171 -0.99552 -0.95689 -0.95417 -0.83324 -0.81013 -0.75261 -0.71701 -0.67739 -0.61716 -0.59450 -0.57750 -0.55353 -0.52428 -0.49975 -0.48251 -0.47134 -0.45534 -0.45045 -0.42720 -0.42273 -0.42238 -0.41190 -0.38090 -0.37354 -0.37026 -0.34271 -0.33933 -0.28820 -0.27345 -0.26907 -0.26403 -0.25939 -0.24155 -0.23361 -0.23238 -0.14762 -0.10512 -0.07375 -0.04931 -0.02006 0.01733 0.04864 0.06297 0.07521 0.08645 0.09416 0.09792 0.13311 0.13830 0.14230 0.15488 0.17129 0.17704 0.19037 0.21429 0.22019 0.22859 0.23379 0.25215 0.25305 0.27193 0.27234 0.30118 0.30308 0.30407 0.31945 0.32181 0.33455 0.34205 0.35033 0.35872 0.36399 0.37705 0.39106 0.39383 0.39810 0.40579 0.42216 0.46474 0.47785 0.48982 0.49418 0.50466 0.51895 0.53871 0.53964 0.54810 0.54910 0.57448 0.59156 0.61275 0.63055 0.65028 0.66468 0.67165 0.67751 0.70915 0.71331 0.73091 0.76176 0.77952 0.80469 0.81810 0.84940 0.88187 0.88961 0.90346 0.93210 0.95585 1.01153 1.01896 1.02527 1.05087 1.06379 1.13651 1.18017 1.22065 1.24292 1.33916 1.36643 1.42982 1.46017 1.53877 1.59332 1.73762 22.23694 22.35018 22.48017 22.53781 22.55490 22.61967 22.69050 22.73932 31.33715 31.35174 31.47444 41.44499 41.48009 41.54994 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N N C C C C C C C C H H H H H H H -0.210306 -0.205700 -0.185724 0.026268 0.040189 -0.318383 0.476341 0.382771 -0.366237 -0.342702 -0.355109 -0.349639 -0.360257 -0.007968 0.236425 0.292938 0.289078 0.290413 0.213643 0.291178 0.162782 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N N N C C C C C C C C -0.210306 -0.205700 -0.185724 0.026268 0.040189 -0.027205 0.476341 0.382771 -0.129812 -0.049764 -0.066031 -0.059226 -0.146614 0.154814 0.00000 2.00040324e+00 2.49265995e+00 1.02076919e-03 2.88261301e+02 -4.21413457e+00 1.29401919e+02 3.60094492e-03 -1.05332034e-02 4.50119397e+01 -0.0006 -0.0004 0.0004 5.5244 8.5386 13.8338 41.4902 63.3474 68.2484 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.4631 63.3308 68.2420 75.8315 163.2576 173.9721 202.8140 261.2407 265.0962 305.4690 389.3986 405.6135 413.8069 469.1911 511.3467 513.5525 625.2296 654.6311 656.1979 667.6406 743.6840 767.5805 793.5622 847.2913 859.1281 876.5511 939.7529 956.7645 987.9387 989.8074 1002.5059 1013.5676 1088.9919 1110.4132 1146.4563 1176.3864 1213.6808 1241.3363 1296.8644 1333.2194 1363.4502 1385.9605 1406.0383 1419.9381 1478.1253 1502.7236 1563.7637 1595.2574 1611.2155 1665.6697 2928.0644 2972.5923 3134.5181 3165.5708 3185.0290 3188.0151 3347.0695 8.8902 8.8257 6.1389 5.6822 4.6033 10.3882 3.6264 7.0474 8.2947 3.3963 3.7749 6.8708 2.9303 8.1597 3.2177 6.4183 7.1506 1.2128 7.4664 4.4298 4.3671 8.4540 8.1339 1.3222 4.7237 1.4353 1.5839 1.5861 4.5777 1.3708 3.0489 1.3488 3.2437 1.3268 3.6209 1.3863 4.5758 1.9371 1.3555 1.6668 6.1812 1.2126 6.2771 4.2169 2.1768 2.0344 6.2914 6.6100 6.3359 5.8791 1.0866 1.0873 1.0907 1.0900 1.0946 1.0966 1.0760 0.0090 0.0209 0.0168 0.0193 0.0723 0.1852 0.0879 0.2834 0.3434 0.1867 0.3372 0.6660 0.2956 1.0583 0.4957 0.9973 1.6469 0.3062 1.8942 1.1634 1.4231 2.9347 3.0179 0.5593 2.0542 0.6498 0.8241 0.8555 2.6324 0.7913 1.8054 0.8164 2.2664 0.9639 2.8040 1.1303 3.9712 1.7587 1.3432 1.7456 6.7702 1.3724 7.3114 5.0094 2.8022 2.7067 9.0644 9.9109 9.6909 9.6103 5.4887 5.6607 6.3140 6.4352 6.5421 6.5663 7.1022 4.6041 6.0538 2.8624 4.4761 21.5880 6.5074 23.1747 1.1818 4.6057 0.6205 0.0044 1.0050 0.1151 1.4496 11.0681 0.8097 0.1347 79.7627 1.2034 43.6761 0.2688 57.0174 5.1983 10.1273 21.3848 28.7736 55.2506 7.3160 3.7305 0.0087 1.3052 0.0058 47.6619 38.6372 499.6958 76.4736 392.2886 8.4495 1.4155 4.0991 101.6370 25.4301 17.0051 46.0929 36.6927 254.1567 36.9048 12.3562 32.0297 364.6608 126.9651 59.2345 10.5190 0.5878 0.5993 1.6256 2.7885 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.44 0.00 0.00 -0.14 0.00 0.00 0.36 0.00 0.00 0.09 0.00 0.00 -0.10 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