Gaussian 09 GINC-KIMIK2081 CBGUSER 000118901 EM64L-G09RevD.01 23-Aug-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 182.11519999999996 0 1 AuxInfo=1/0/N:13,12,10,11,14,6,8,9,7,4,3,5,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:21O1O1N2NNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s2;;s4s6;s3s6;s5s7;s8;s9s10;s6;s12;s3s13;s10;s11;s12;s13;s4;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18280.inp" -scrdir="/scratch/" chk=000118901.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 000118901 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 12 12 12 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 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 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 R22 1 2 3 3 4 4 4 5 6 6 6 7 8 9 10 10 11 12 12 13 13 14 5 5 8 14 7 19 20 9 7 8 12 9 10 11 11 15 16 13 17 14 18 21 1.2531 1.2532 1.3465 1.3527 1.4192 1.0081 1.0087 1.4234 1.4051 1.4107 1.4015 1.3919 1.3921 1.3893 1.397 1.0885 1.0871 1.3873 1.0848 1.3802 1.0836 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A32 A33 A34 8 7 7 19 1 1 2 7 7 8 4 4 6 3 3 6 5 5 7 8 8 11 9 9 10 6 6 13 12 12 14 3 3 13 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 12 12 12 13 13 13 14 14 14 14 19 20 20 2 9 9 8 12 12 6 9 9 6 10 10 7 11 11 11 15 15 10 16 16 13 17 17 14 18 18 13 21 21 118.2172 121.6323 121.4984 116.8689 122.2977 118.8542 118.8481 120.333 121.5851 118.0819 120.5965 119.009 120.3945 121.8474 120.0916 118.061 121.5877 118.8327 119.5796 121.6152 119.7601 118.6247 120.0166 122.3849 117.5985 120.2019 123.1756 116.6225 117.533 121.2249 121.2421 124.1187 115.062 120.8193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D41 D42 D43 D44 D45 D46 D47 D48 14 14 8 8 19 19 20 20 1 1 2 2 8 8 12 12 7 7 12 12 7 7 8 8 4 4 6 6 3 3 6 6 5 5 7 7 8 8 15 15 6 6 17 17 12 12 18 18 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 8 8 14 14 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 6 10 13 21 6 9 6 9 7 11 7 11 4 9 4 9 3 10 3 10 13 17 13 17 5 11 5 11 11 15 11 15 10 16 10 16 9 16 9 16 14 18 14 18 3 21 3 21 -0.0096 179.9856 -0.0048 -179.9994 -179.8802 0.1571 -0.1118 179.9255 179.9671 0.0047 -0.0595 179.9781 -179.9765 -0.0143 0.0238 179.9859 -179.9858 0.0188 0.0139 -179.9814 179.9956 -0.0051 -0.0041 179.9952 0.0053 179.9674 -179.9575 0.0047 179.9902 -0.0013 -0.0144 179.9941 179.9632 -0.0311 0.0 -179.9943 0.0051 179.9996 179.9967 -0.0087 -0.009 -179.998 179.9917 0.0027 0.014 -179.9916 -179.997 -0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 126 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= 4521 LenP2D= 16074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.81D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01394 0.01438 0.01846 0.01935 0.01991 0.02047 0.02072 0.02119 0.02156 0.02161 0.02167 0.02189 0.02251 0.02298 0.02338 0.02343 0.05215 0.09679 0.12245 0.13705 0.15965 0.16003 0.16006 0.16024 0.16029 0.20006 0.22067 0.22613 0.23111 0.24226 0.24884 0.24976 0.25145 0.27405 0.33293 0.34985 0.35289 0.35409 0.35534 0.35748 0.39253 0.40718 0.42637 0.43073 0.44507 0.45070 0.46015 0.46313 0.46474 0.47210 0.47881 0.49555 0.53108 0.54240 0.63019 0.79184 0.83299 RFO step: Lambda=-2.00009455D-07. 1 2 0.00028628 0.00000007 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A32 A33 A34 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 D41 D42 D43 D44 D45 D46 D47 D48 2.44202 2.49223 2.62268 2.54927 2.58775 1.95082 1.91990 2.74718 2.76200 2.73235 2.69930 2.70753 2.71488 2.70913 2.61496 2.06422 2.06456 2.64382 2.07082 2.69684 2.06679 2.07219 2.06017 2.02724 2.12440 2.13155 2.11973 2.07988 2.08357 2.09361 2.14173 2.04785 2.10715 2.12876 2.04728 2.13614 2.05040 2.09664 2.12523 2.03556 2.12239 2.09497 2.05490 2.13332 2.11149 2.04694 2.12475 2.09365 2.11974 2.06980 2.07094 2.11628 2.09597 2.15762 2.02547 2.10010 -0.00002 3.14155 -0.00001 -3.14159 3.14082 -0.00067 -0.00014 3.14155 3.14136 -0.00033 -0.00029 3.14121 -3.14145 0.00006 0.00009 3.14159 3.14158 0.00001 0.00004 -3.14153 -3.14156 0.00003 -0.00003 3.14156 -0.00027 3.14141 3.14141 -0.00009 3.14157 0.00002 -0.00004 3.14159 -3.14145 0.00008 0.00005 3.14158 0.00001 -3.14151 3.14157 0.00004 0.00000 -3.14159 -3.14159 0.00001 0.00002 -3.14159 -3.14157 0.00001 -0.00004 0.00001 -0.00006 0.00005 0.00000 -0.00004 0.00002 0.00007 -0.00007 0.00012 -0.00010 0.00005 -0.00004 -0.00012 0.00003 -0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00010 0.00000 0.00009 0.00002 -0.00001 -0.00001 -0.00008 0.00009 -0.00001 0.00000 0.00005 -0.00005 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00008 -0.00025 -0.00004 0.00000 0.00001 -0.00004 0.00000 0.00018 -0.00001 0.00001 -0.00008 -0.00011 -0.00002 -0.00015 0.00000 -0.00001 0.00002 -0.00004 0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00010 0.00009 0.00001 -0.00002 0.00001 -0.00003 0.00018 -0.00015 -0.00003 -0.00001 0.00004 -0.00017 -0.00005 0.00022 -0.00004 -0.00006 0.00010 -0.00008 -0.00016 0.00025 0.00002 -0.00007 0.00004 -0.00002 0.00001 0.00001 0.00001 0.00005 -0.00006 0.00001 0.00002 0.00001 0.00000 0.00057 0.00050 0.00008 0.00001 0.00014 0.00021 0.00024 0.00031 -0.00012 -0.00005 -0.00008 -0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00002 0.00002 0.00001 0.00021 0.00013 0.00014 0.00006 0.00001 -0.00002 0.00003 0.00000 -0.00010 -0.00006 -0.00003 0.00001 -0.00001 -0.00006 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00007 0.00007 -0.00008 0.00010 0.00002 -0.00012 0.00005 0.00014 -0.00012 0.00038 -0.00016 0.00013 -0.00006 -0.00013 0.00008 0.00000 0.00003 0.00000 0.00006 -0.00003 0.00005 -0.00002 -0.00002 0.00006 0.00020 -0.00026 -0.00022 0.00010 0.00013 0.00006 0.00001 -0.00007 -0.00018 0.00009 0.00009 0.00002 0.00020 -0.00022 0.00003 0.00010 -0.00014 0.00010 0.00025 -0.00035 0.00011 0.00014 -0.00025 0.00002 0.00006 -0.00008 0.00010 -0.00019 0.00009 -0.00005 0.00008 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00018 0.00016 0.00004 0.00003 0.00008 0.00010 0.00004 0.00006 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00006 0.00004 0.00004 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00018 -0.00011 0.00010 0.00004 -0.00016 0.00005 0.00032 -0.00013 0.00038 -0.00023 0.00002 -0.00007 -0.00029 0.00008 -0.00001 0.00004 -0.00005 0.00007 -0.00007 0.00005 -0.00004 -0.00002 0.00008 0.00021 -0.00030 -0.00021 -0.00001 0.00021 0.00007 -0.00001 -0.00006 -0.00021 0.00027 -0.00006 -0.00001 0.00019 -0.00019 -0.00014 0.00005 0.00008 0.00006 0.00019 -0.00025 0.00003 -0.00003 0.00000 0.00004 0.00000 -0.00004 0.00008 -0.00018 0.00010 -0.00004 0.00013 -0.00009 0.00001 0.00004 0.00001 0.00000 0.00075 0.00066 0.00012 0.00003 0.00023 0.00031 0.00028 0.00037 -0.00015 -0.00006 -0.00009 -0.00001 0.00003 0.00000 -0.00003 -0.00005 -0.00003 -0.00003 0.00002 0.00002 0.00026 0.00017 0.00018 0.00009 0.00002 -0.00002 0.00004 0.00000 -0.00014 -0.00007 -0.00005 0.00001 -0.00001 -0.00008 0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 2.44203 2.49205 2.62256 2.54937 2.58779 1.95066 1.91994 2.74750 2.76187 2.73274 2.69907 2.70755 2.71480 2.70884 2.61503 2.06421 2.06461 2.64378 2.07089 2.69678 2.06684 2.07216 2.06016 2.02733 2.12461 2.13125 2.11952 2.07988 2.08379 2.09368 2.14171 2.04779 2.10694 2.12903 2.04722 2.13614 2.05060 2.09645 2.12509 2.03562 2.12248 2.09503 2.05509 2.13307 2.11152 2.04692 2.12475 2.09369 2.11974 2.06976 2.07102 2.11609 2.09607 2.15758 2.02560 2.10001 0.00000 3.14159 0.00000 3.14159 3.14157 -0.00001 -0.00002 3.14158 3.14158 -0.00001 -0.00001 3.14158 3.14159 -0.00001 0.00000 3.14158 -3.14158 0.00001 0.00001 -3.14158 3.14159 -0.00001 -0.00001 3.14158 -0.00001 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 0.00001 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000033 0.001533 0.000286 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.005200e-07 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 R22 1 2 3 3 4 4 4 5 6 6 6 7 8 9 10 10 11 12 12 13 13 14 5 5 8 14 7 19 20 9 7 8 12 9 10 11 11 15 16 13 17 14 18 21 1.2923 1.3188 1.3879 1.349 1.3694 1.0323 1.016 1.4537 1.4616 1.4459 1.4284 1.4328 1.4367 1.4336 1.3838 1.0923 1.0925 1.3991 1.0958 1.4271 1.0937 1.0966 -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|-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 = -0.0001|-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 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 A32 A33 A34 8 7 7 19 1 1 2 7 7 8 4 4 6 3 3 6 5 5 7 8 8 11 9 9 10 6 6 13 12 12 14 3 3 13 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 12 12 12 13 13 13 14 14 14 14 19 20 20 2 9 9 8 12 12 6 9 9 6 10 10 7 11 11 11 15 15 10 16 16 13 17 17 14 18 18 13 21 21 118.0391 116.1524 121.719 122.1285 121.4516 119.1685 119.3799 119.955 122.7119 117.3331 120.7308 121.9689 117.3003 122.392 117.4794 120.1286 121.7667 116.6292 121.6041 120.0327 117.7372 122.2301 120.9793 117.2813 121.7394 119.9572 121.4522 118.5906 118.6561 121.2537 120.0902 123.6225 116.0509 120.3266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 14 14 8 8 19 19 20 20 1 1 2 2 8 8 12 12 7 7 12 12 7 7 8 8 4 4 6 6 3 3 6 6 5 5 7 7 8 8 15 15 6 6 17 17 12 12 18 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 8 8 14 14 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 6 10 13 21 6 9 6 9 7 11 7 11 4 9 4 9 3 10 3 10 13 17 13 17 5 11 5 11 11 15 11 15 10 16 10 16 9 16 9 16 14 18 14 18 3 21 3 -0.0011 179.9976 -0.0006 180.0001 179.9559 -0.0386 -0.008 179.9975 179.9864 -0.0188 -0.0168 179.978 180.0084 0.0032 0.005 179.9997 -180.001 0.0003 0.0023 -179.9964 180.0017 0.0016 -0.0017 179.9982 -0.0157 179.9898 179.9896 -0.0049 179.999 0.001 -0.0023 179.9997 -179.9917 0.0046 0.0031 -180.0006 0.0006 180.0045 179.9985 0.0023 0.0001 180.0002 -179.9998 0.0003 0.0012 -179.9996 -179.999 -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|-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 0 182.11519999999996 AuxInfo=1/0/N:13,12,10,11,14,6,8,9,7,4,3,5,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:21O1O1N2NNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s2;;s4s6;s3s6;s5s7;s8;s9s10;s6;s12;s3s13;s10;s11;s12;s13;s4;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195231 0.000000 6.267616 6.316164 0.000000 4.078342 2.449284 4.862737 0.000000 1.253140 1.253185 5.590931 2.825815 0.000000 4.733178 4.162378 2.409869 2.453268 3.740548 0.000000 3.579839 2.758524 3.683297 1.419181 2.457412 1.405147 0.000000 4.955469 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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 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 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 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 1.13266 0.85890 0.98435 0.92056 1.17406 1.09448 1.05676 0.33237 0.28280 0.36673 1.13257 0.85900 0.97232 0.92642 1.33672 0.94126 1.07934 0.43675 0.17866 0.39836 1.15972 0.83029 0.88909 0.74422 0.95219 1.16134 0.82441 -0.09087 0.24112 0.27606 1.15909 0.83127 0.81945 0.77327 1.03730 0.93916 1.16191 0.25668 0.18481 0.53025 1.15949 0.83054 0.89409 0.58352 1.02292 0.95817 0.99562 0.17027 0.04186 0.30282 1.17417 0.81380 0.75453 0.37355 0.91959 0.94230 0.82523 -0.20001 -0.13545 0.22157 1.17437 0.81381 0.76669 0.34762 0.95675 0.84746 0.77858 -0.05222 -0.01969 0.17513 1.17428 0.81374 0.77261 0.32188 0.90719 0.94515 0.78096 0.03706 0.11643 0.20257 1.17414 0.81391 0.75857 0.30559 0.79968 0.96009 0.90744 -0.05289 -0.12691 0.22758 1.17431 0.81402 0.75048 0.53725 0.91735 0.95224 0.77557 -0.00190 0.16568 0.23301 1.17434 0.81401 0.75398 0.56845 0.95707 0.93537 0.74150 0.13433 0.09113 0.22024 1.17435 0.81401 0.75765 0.50475 0.94149 0.95002 0.74029 -0.00473 0.14771 0.22793 1.17432 0.81408 0.75472 0.50633 0.94193 0.94267 0.76700 0.03111 0.03587 0.23478 1.17440 0.81410 0.77259 0.48745 0.95123 0.91196 0.73825 0.15947 0.15236 0.21011 0.51342 0.21890 0.50943 0.19862 0.52396 0.25778 0.51716 0.23859 0.47366 0.14695 0.50284 0.19627 0.52092 0.22288 4.5320 -3.6078 -0.0054 5.7927 -93.0692 -70.3428 -82.1650 -7.1665 0.0127 0.0130 -11.2102 11.5162 -0.3060 -7.1665 0.0127 0.0130 117.5556 -21.0905 0.0014 -3.8771 -23.2193 -0.0174 -9.1713 3.2255 -0.0371 -0.0139 -2697.8405 -695.8289 -82.6744 -46.6156 0.0921 -28.1524 0.0962 -0.0191 -0.0027 -590.7330 -447.9926 -168.2943 -0.0065 0.0612 4.5197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11519999999996 AuxInfo=1/0/N:13,12,10,11,14,6,8,9,7,4,3,5,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:21O1O1N2NNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s2;;s4s6;s3s6;s5s7;s8;s9s10;s6;s12;s3s13;s10;s11;s12;s13;s4;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277668 0.000000 6.340821 6.491918 0.000000 4.214097 2.596228 4.942325 0.000000 1.292263 1.318832 5.677118 2.924076 0.000000 4.840668 4.312434 2.483304 2.461087 3.827935 0.000000 3.682340 2.855885 3.803518 1.369380 2.521761 1.461586 0.000000 5.003940 5.115776 1.387860 3.770625 4.292104 1.445899 2.517397 0.000000 2.369497 2.394552 4.227475 2.450634 1.453743 2.471838 1.432763 2.840768 0.000000 4.114026 4.840445 2.414577 4.266278 3.742411 2.497981 2.896911 1.436650 2.452000 0.000000 2.730430 3.665295 3.684039 3.760303 2.457001 2.855463 2.502169 2.443105 1.433609 1.383776 0.000000 6.161918 5.289581 2.846914 2.933382 5.053168 1.428408 2.536350 2.455122 3.805485 3.778395 4.281721 0.000000 7.284208 6.627135 2.447144 4.330920 6.266857 2.448167 3.804101 2.791869 4.917850 4.228271 5.079590 1.399051 0.000000 7.309997 7.096784 1.349017 5.128551 6.480033 2.796742 4.256962 2.346527 5.038475 3.645019 4.788339 2.430828 1.427109 0.000000 4.776135 5.807926 2.598933 5.358176 4.628984 3.471303 3.988803 2.172080 3.456734 1.092338 2.172630 4.626258 4.821487 3.944180 0.000000 2.326044 3.922896 4.579616 4.612960 2.606752 3.947065 3.465832 3.448289 2.164403 2.167723 1.092520 5.373952 6.150152 5.768535 2.541075 0.000000 6.475377 5.222897 3.942181 2.655714 5.262673 2.207873 2.805609 3.467379 4.219467 4.695034 4.978361 1.095833 2.150707 3.421237 5.616754 6.051304 0.000000 8.284683 7.457765 3.419795 5.017410 7.215282 3.449805 4.708182 3.884642 5.915539 5.320592 6.158791 2.177448 1.093698 2.190410 5.885191 7.234676 2.491049 0.000000 3.768529 1.776877 5.819786 1.032331 2.509650 3.372962 2.046234 4.562558 2.599078 4.808389 4.026286 3.963763 5.359897 6.111063 5.888994 4.692360 3.652288 6.046025 0.000000 5.230062 3.525601 5.092105 1.015965 3.939875 2.679256 2.090524 4.113079 3.378156 4.880329 4.589327 2.614485 3.974351 5.006741 5.953132 5.515049 1.988869 4.472671 1.792611 0.000000 8.325847 8.188854 2.078843 6.209784 7.542700 3.893074 5.352742 3.324129 6.094080 4.492861 5.731760 3.429091 2.195315 1.096557 4.584987 6.655526 4.331942 2.529131 7.200042 6.037530 0.000000 1.6503048 0.4717535 0.3668782 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= 152 152 152 152 152 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 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= 4506 LenP2D= 15932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.08D-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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -660.643520466436 -660.742046431580 -0.098525965144 -660.852014999069 -0.109968567489 -660.185452411642 0.666562587427 -660.847831308406 -0.662378896764 -660.886743175253 -0.038911866847 -660.931755464388 -0.045012289134 -660.945266853621 -0.013511389234 -660.946186839956 -0.000919986335 -660.946245621642 -0.000058781687 -660.946253306473 -0.000007684831 -660.946254977162 -0.000001670689 -660.946108513921 0.000146463241 -660.946108666710 -0.000000152789 -660.946108620640 0.000000046070 -660.946108722848 -0.000000102208 -660.946108727153 -0.000000004305 -660.946108727589 -0.000000000436 -660.946108727847 -0.000000000259 -660.946108727866 -0.000000000019 -660.946108727868 -0.000000000001 -660.946108728 21 6.591010258460e+02 -3.231750000527e+03 1.067337291175e+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. 1.78303284e+00 -1.41942615e+00 -2.11354713e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.032364711 0.041583752 0.000055191 -0.032632767 -0.058977350 -0.000024189 0.033281585 0.010852384 0.000004851 0.033284937 0.017932095 -0.000069627 0.023166256 0.019459606 -0.000076926 0.009615899 -0.016769172 -0.000009939 -0.038980057 -0.069738085 0.000040873 -0.002938492 -0.005540817 0.000007599 -0.001097875 0.001305474 0.000031751 -0.030973167 0.030747225 -0.000024014 0.023540117 0.034030744 0.000010874 0.009631621 -0.015726550 0.000000499 -0.004213124 -0.024899244 -0.000006782 0.008824887 0.037456474 0.000002429 0.004217508 0.001851467 0.000000360 -0.006955625 -0.001999190 0.000000632 -0.004913603 -0.005628624 0.000003579 0.004943087 -0.004157745 0.000004699 -0.013207077 0.007599240 0.000032749 0.010084814 -0.001682991 0.000017813 0.007685788 0.002301309 -0.000002422 0.069738085 0.019654468 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -660.971364037562 -660.971383725407 -0.000019687845 -660.971379257641 0.000004467766 -660.971384016643 -0.000004759002 -660.971384494564 -0.000000477920 -660.971384525130 -0.000000030566 -660.971384534765 -0.000000009635 -660.971384535008 -0.000000000243 -660.971384535012 -0.000000000004 -660.971384535030 -0.000000000018 -660.971384535035 -0.000000000005 -660.971384535 11 6.579818336327e+02 -3.196138516005e+03 1.050281597275e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793710 -18.792255 -14.205308 -14.044926 -14.019688 -10.005998 -9.976311 -9.969825 -9.961337 -9.956132 -9.954810 -9.940937 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H -0.213229 -0.280369 -0.009172 -0.659635 0.023548 0.323967 0.221215 -0.081196 0.227978 -0.323344 -0.373305 -0.249767 -0.198400 -0.354760 0.269529 0.289168 0.211696 0.236496 0.374548 0.316242 0.248789 0.00000 1.96805977e+00 -1.50817135e+00 7.74901743e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0023 -3.8334 0.0020 6.3022 -94.4292 -69.8901 -83.0487 -6.7411 -0.0082 -0.0041 -11.9732 12.5659 -0.5927 -6.7411 -0.0082 -0.0041 133.3371 -23.7807 0.0344 -1.5382 -20.7931 0.0387 -8.5729 3.1270 0.0182 0.0144 -2824.2801 -723.0550 -84.4491 -42.0589 -0.2159 -21.6307 -0.0585 -0.1290 -0.0639 -617.5474 -471.1576 -174.2231 -0.0616 -0.0733 6.4834 0 -660.9713845 3.14E-9 5.742E-5 -8.9017659,9.3424215,-0.4406555,-5.0118369,-0.0060771,-0.0030148 C01 [X(C9H7N3O2)] 1.9680598 -1.5081714 0.0007749 @ -0.000010836 -0.000061118 -0.000006382 -0.000073044 0.000013407 0.000019254 -0.000088685 0.000005598 -0.000000097 0.000043748 0.000016176 0.000025893 0.000012241 0.000004706 0.000003516 -0.000047801 -0.000209017 -0.000000446 -0.000009570 -0.000015508 0.000000728 0.000106253 0.000187819 -0.000000134 0.000102550 0.000192524 -0.000002575 0.000053283 -0.000056408 -0.000001185 -0.000051066 -0.000115279 -0.000001462 -0.000029923 0.000094833 -0.000000290 -0.000021647 0.000064785 -0.000000814 0.000033931 -0.000034686 0.000000283 -0.000032593 0.000004725 -0.000000143 -0.000019575 0.000002160 0.000001914 -0.000004383 -0.000019205 -0.000000300 0.000001319 -0.000017906 0.000000174 0.000045984 -0.000004913 -0.000040870 -0.000001366 -0.000037865 0.000003308 -0.000008820 -0.000014828 -0.000000373 182.11519999999996 AuxInfo=1/0/N:13,12,10,11,14,6,8,9,7,4,3,5,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:21O1O1N2NNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s2;;s4s6;s3s6;s5s7;s8;s9s10;s6;s12;s3s13;s10;s11;s12;s13;s4;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000118901 EM64L-G09RevD.01 23-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H7N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.11519999999996 0 1 AuxInfo=1/0/N:13,12,10,11,14,6,8,9,7,4,3,5,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:21O1O1N2NNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s2;;s4s6;s3s6;s5s7;s8;s9s10;s6;s12;s3s13;s10;s11;s12;s13;s4;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18812.inp" -scrdir="/scratch/" chk=000118901-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 000118901 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 12 12 12 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 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 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| 0.000210 0.000057 0.001654 0.000400 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.356579e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 826.9037363067 154 364 154 49 49 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 0 182.11519999999996 AuxInfo=1/0/N:13,12,10,11,14,6,8,9,7,4,3,5,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:21O1O1N2NNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s2;;s4s6;s3s6;s5s7;s8;s9s10;s6;s12;s3s13;s10;s11;s12;s13;s4;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277668 0.000000 6.340821 6.491919 0.000000 4.214097 2.596229 4.942325 0.000000 1.292263 1.318832 5.677118 2.924077 0.000000 4.840668 4.312435 2.483304 2.461087 3.827935 0.000000 3.682340 2.855885 3.803518 1.369379 2.521760 1.461586 0.000000 5.003940 5.115776 1.387860 3.770624 4.292103 1.445899 2.517397 0.000000 2.369497 2.394552 4.227475 2.450633 1.453743 2.471837 1.432762 2.840767 0.000000 4.114026 4.840445 2.414577 4.266277 3.742410 2.497981 2.896911 1.436650 2.451999 0.000000 2.730430 3.665295 3.684039 3.760302 2.457001 2.855463 2.502169 2.443105 1.433609 1.383776 0.000000 6.161917 5.289581 2.846914 2.933381 5.053168 1.428408 2.536350 2.455122 3.805485 3.778395 4.281721 0.000000 7.284207 6.627134 2.447144 4.330919 6.266857 2.448167 3.804101 2.791869 4.917849 4.228271 5.079589 1.399051 0.000000 7.309997 7.096784 1.349017 5.128551 6.480033 2.796742 4.256962 2.346527 5.038475 3.645019 4.788338 2.430828 1.427109 0.000000 4.776135 5.807926 2.598934 5.358176 4.628984 3.471304 3.988804 2.172081 3.456734 1.092338 2.172630 4.626258 4.821487 3.944179 0.000000 2.326044 3.922896 4.579616 4.612960 2.606752 3.947066 3.465832 3.448289 2.164403 2.167723 1.092520 5.373952 6.150152 5.768535 2.541075 0.000000 6.475376 5.222897 3.942182 2.655714 5.262673 2.207873 2.805609 3.467380 4.219466 4.695034 4.978361 1.095834 2.150707 3.421238 5.616755 6.051304 0.000000 8.284683 7.457765 3.419795 5.017410 7.215282 3.449805 4.708183 3.884642 5.915539 5.320592 6.158791 2.177448 1.093699 2.190410 5.885191 7.234677 2.491050 0.000000 3.768529 1.776877 5.819786 1.032331 2.509650 3.372962 2.046234 4.562558 2.599078 4.808389 4.026287 3.963763 5.359897 6.111064 5.888995 4.692361 3.652287 6.046026 0.000000 5.230062 3.525601 5.092105 1.015965 3.939875 2.679256 2.090524 4.113078 3.378156 4.880329 4.589327 2.614486 3.974351 5.006742 5.953132 5.515049 1.988870 4.472672 1.792610 0.000000 8.325847 8.188853 2.078843 6.209783 7.542700 3.893074 5.352743 3.324129 6.094080 4.492861 5.731760 3.429091 2.195314 1.096556 4.584988 6.655526 4.331942 2.529130 7.200042 6.037530 0.000000 C9H7N3O2 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 0 182.11519999999996 AuxInfo=1/0/N:13,12,10,11,14,6,8,9,7,4,3,5,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:21O1O1N2NNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s2;;s4s6;s3s6;s5s7;s8;s9s10;s6;s12;s3s13;s10;s11;s12;s13;s4;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 1.6503050 0.4717535 0.3668783 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= 4506 LenP2D= 15932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.08D-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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -660.661226906378 -660.761369899377 -0.100142993000 -660.847516648393 -0.086146749016 -659.405779236144 1.441737412249 -660.782564204700 -1.376784968557 -660.956301198897 -0.173736994197 -660.968593486187 -0.012292287290 -660.970945604784 -0.002352118597 -660.971461118426 -0.000515513643 -660.971499576091 -0.000038457664 -660.971502895529 -0.000003319438 -660.971387463081 0.000115432448 -660.971387276676 0.000000186405 -660.971387461742 -0.000000185065 -660.971387615270 -0.000000153529 -660.971387687539 -0.000000072269 -660.971387696677 -0.000000009138 -660.971387696871 -0.000000000194 -660.971387696917 -0.000000000046 -660.971387696940 -0.000000000023 -660.971387697 20 6.579818084954e+02 -3.196138532905e+03 1.050281600405e+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=73096361. 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= 7.80D-15 1.52D-09 XBig12= 1.00D+03 2.05D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.80D-15 1.52D-09 XBig12= 4.44D+02 3.99D+00. 63 vectors produced by pass 2 Test12= 7.80D-15 1.52D-09 XBig12= 2.30D+00 1.74D-01. 63 vectors produced by pass 3 Test12= 7.80D-15 1.52D-09 XBig12= 1.83D-03 5.47D-03. 55 vectors produced by pass 4 Test12= 7.80D-15 1.52D-09 XBig12= 5.88D-07 8.64D-05. 15 vectors produced by pass 5 Test12= 7.80D-15 1.52D-09 XBig12= 1.16D-10 1.86D-06. 2 vectors produced by pass 6 Test12= 7.80D-15 1.52D-09 XBig12= 2.09D-14 2.68D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 324 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.925 -10.058 143.660 -0.016 -0.015 48.049 523.342 -47.068 399.389 -0.039 -0.065 71.092 (Enter /mnt/data/applications/G09/g09/l716.exe) PT817.400S 2017-08-23T04:40:58.000+02:00 -18.79371 -18.79226 -14.20531 -14.04493 -14.01969 -10.00600 -9.97631 -9.96983 -9.96134 -9.95613 -9.95481 -9.94094 -9.93379 -9.92061 -1.09829 -0.94280 -0.89453 -0.88161 -0.79843 -0.76305 -0.74165 -0.69511 -0.65713 -0.60994 -0.58367 -0.57041 -0.52997 -0.51656 -0.49424 -0.46592 -0.46287 -0.45256 -0.45115 -0.44259 -0.40607 -0.39861 -0.39857 -0.39170 -0.36265 -0.35428 -0.33765 -0.31074 -0.27915 -0.26246 -0.25794 -0.25569 -0.23558 -0.22423 -0.20917 -0.13331 -0.10210 -0.06445 -0.03135 0.02231 0.02581 0.06077 0.08512 0.10641 0.10854 0.11454 0.12735 0.13500 0.14391 0.15396 0.17441 0.18213 0.18906 0.20026 0.20465 0.22536 0.22753 0.23387 0.25400 0.26481 0.26964 0.27797 0.29175 0.31476 0.32192 0.33262 0.33435 0.33753 0.34091 0.34487 0.36227 0.37000 0.37540 0.38077 0.38185 0.39302 0.40229 0.41848 0.42227 0.42557 0.45004 0.47239 0.49352 0.52638 0.52689 0.53990 0.54452 0.56356 0.58346 0.59025 0.60435 0.62183 0.62986 0.64272 0.66459 0.67097 0.67876 0.72044 0.73272 0.74162 0.76029 0.81686 0.83707 0.89132 0.89684 0.91357 0.92165 0.93738 0.95823 0.97707 1.00802 1.05099 1.06963 1.11253 1.12655 1.15004 1.15661 1.21203 1.25021 1.33492 1.38088 1.41292 1.43475 1.48243 1.57463 1.74711 22.23035 22.43882 22.52569 22.56006 22.59284 22.63046 22.67392 22.70901 22.74850 31.35381 31.46784 31.52698 41.45972 41.55957 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 N N N C C C C C C C C C H H H H H H H -0.213229 -0.280366 -0.009170 -0.659633 0.023545 0.323967 0.221224 -0.081202 0.227977 -0.323345 -0.373316 -0.249762 -0.198403 -0.354758 0.269531 0.289173 0.211693 0.236496 0.374548 0.316242 0.248788 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 N N N C C C C C C C C C -0.213229 -0.280366 -0.009170 0.031157 0.023545 0.323967 0.221224 -0.081202 0.227977 -0.053814 -0.084143 -0.038069 0.038093 -0.105970 0.00000 -1.97829458e+00 1.49473911e+00 7.76367967e-04 2.20925495e+02 -1.00580402e+01 1.43659965e+02 -1.59257926e-02 -1.49457473e-02 4.80488746e+01 -0.0007 -0.0004 0.0002 4.5994 11.5162 14.7090 64.2941 94.3697 109.9601 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 64.2919 94.3596 109.9599 226.8589 228.8532 269.6809 331.1938 369.7477 405.1048 409.5160 456.8034 480.9740 505.4300 546.1946 573.5037 585.6042 606.8538 647.0617 698.0181 699.8080 750.9845 766.1159 793.7598 812.3116 845.3594 860.1569 877.3752 933.2763 975.7521 993.5392 1028.6969 1059.7642 1108.9002 1128.5132 1156.1557 1201.9744 1239.8202 1244.4887 1278.7601 1324.9315 1345.0772 1390.9303 1413.7681 1428.6922 1456.2516 1508.6233 1556.9178 1581.3238 1604.5195 1610.8565 3128.2979 3132.5464 3172.2422 3175.0744 3194.4202 3321.1866 3646.9213 7.0252 8.8577 4.1144 4.6744 7.6883 4.6226 8.8750 4.7814 5.6811 3.1830 2.1668 7.4827 1.8032 5.2931 2.9586 6.6004 7.3686 6.9140 4.8510 6.6238 9.3845 1.6883 1.1354 2.1192 1.9427 3.7060 4.8568 1.3818 1.4119 1.2888 3.0880 2.4598 2.4160 2.2940 1.4269 2.6814 1.7067 2.1027 2.9425 6.6698 3.8570 2.5827 2.1691 3.8201 3.5171 4.0936 2.0403 5.4264 3.0938 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