Gaussian 09 GINC-KIMIK2035 CBGUSER 000075520 EM64L-G09RevD.01 10-Jun-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 134.07240000000002 0 1 AuxInfo=1/0/N:9,8,6,10,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,9.1,10.1/rA:17O1O1NNNC3C3C3CC3HHHHHHH/rB:;;;;s3s5;s1s3s4;s6;s3;s2s4s8;s8;s9;s9;s9;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13569.inp" -scrdir="/scratch/" chk=000075520.chk nprocshared=4 mem=7GB #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 000075520 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 14 14 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 8 8 9 9 9 7 10 6 7 9 7 10 15 6 16 17 8 10 11 12 13 14 1.2338 1.2271 1.4037 1.4073 1.4632 1.3934 1.3786 1.0162 1.3781 1.0128 1.0109 1.3468 1.4742 1.086 1.0946 1.0935 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 10 6 6 16 3 3 5 1 1 3 6 6 10 3 3 3 12 12 13 2 2 4 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 7 9 9 10 15 15 16 17 17 5 8 8 3 4 4 10 11 11 12 13 14 13 14 14 4 8 8 122.8737 118.757 118.3693 126.4306 116.6883 116.8812 120.0335 120.2727 119.6938 122.4836 119.2129 118.3035 124.4328 120.5197 115.0475 121.9848 121.6004 116.4148 109.2631 111.6586 109.2635 108.1728 110.2947 108.1766 124.5773 120.9722 114.4505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 9 6 6 9 9 6 6 6 7 7 7 10 10 15 15 7 7 15 15 16 16 17 17 3 3 5 5 6 6 11 11 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 9 9 7 7 7 7 10 10 10 10 6 6 6 6 8 8 8 8 10 10 10 10 5 8 5 8 1 4 1 4 12 13 14 12 13 14 1 3 1 3 2 8 2 8 3 8 3 8 10 11 10 11 2 4 2 4 -179.9756 0.039 -0.0096 -179.995 179.9973 -0.0282 0.0312 -179.9943 -60.3765 -179.9973 60.377 119.591 -0.0298 -119.6555 179.9679 -0.0076 -0.0126 -179.9882 -179.9884 0.0292 -0.0079 -179.9903 -179.9988 -0.0133 0.0357 -179.9788 -0.0145 179.9862 179.9995 0.0002 179.9995 -0.0174 -0.0012 179.9819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 14427 LenC2= 2675 LenP2D= 9882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.24D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00855 0.01316 0.01430 0.01581 0.01691 0.01748 0.01879 0.01950 0.01981 0.01981 0.02095 0.02328 0.07321 0.07825 0.10697 0.15885 0.16000 0.16000 0.16007 0.16045 0.16374 0.20095 0.23394 0.23919 0.24266 0.25214 0.26949 0.30744 0.33968 0.34287 0.34338 0.34920 0.35358 0.36221 0.38650 0.43353 0.44850 0.45270 0.45557 0.46106 0.48757 0.51534 0.60402 0.85038 0.90822 RFO step: Lambda=-6.48962812D-06. 1 2 3 0.00122835 0.00000101 0.00000000 0.00000082 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 2.38924 2.39750 2.65828 2.70011 2.78753 2.62528 2.72117 1.93507 2.61382 1.91974 1.91764 2.63079 2.72431 2.06084 2.08949 2.08009 2.08949 2.12091 2.12459 2.03768 2.22887 2.02319 2.03113 2.07296 2.14310 2.06712 2.03362 2.11480 2.13477 2.12648 2.15518 2.00152 2.11839 2.10932 2.05548 1.94130 1.86344 1.94129 1.89531 1.92503 1.89534 2.07828 2.22302 1.98188 -3.14159 0.00002 0.00005 -3.14152 -3.14146 -0.00007 0.00008 3.14147 -1.07679 3.14145 1.07648 2.06486 -0.00009 -2.06506 3.14148 0.00009 -0.00011 -3.14151 3.14159 -0.00004 -0.00001 3.14155 -3.14157 0.00000 0.00024 -3.14136 0.00003 -3.14157 -3.14154 0.00003 3.14153 -0.00002 -0.00005 3.14159 -0.00081 -0.00154 -0.00065 0.00054 -0.00002 0.00001 0.00018 0.00008 0.00019 -0.00008 0.00009 0.00033 0.00042 0.00006 0.00005 -0.00016 0.00005 0.00018 -0.00050 0.00032 0.00013 0.00010 -0.00023 -0.00007 -0.00002 0.00009 -0.00004 0.00004 0.00000 0.00013 0.00004 -0.00017 -0.00002 0.00011 -0.00008 0.00001 0.00015 0.00001 -0.00005 -0.00005 -0.00005 0.00024 -0.00009 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00010 -0.00042 0.00043 -0.00011 -0.00063 0.00076 -0.00008 -0.00001 -0.00005 0.00002 0.00015 -0.00030 -0.00005 -0.00006 -0.00003 -0.00006 0.00001 0.00014 -0.00015 0.00005 0.00073 -0.00078 0.00029 -0.00015 -0.00014 0.00048 0.00003 -0.00050 -0.00058 0.00059 -0.00001 0.00010 -0.00063 0.00053 -0.00004 0.00010 -0.00004 -0.00002 0.00003 -0.00002 -0.00034 0.00051 -0.00017 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00100 -0.00185 -0.00133 0.00120 -0.00013 -0.00002 0.00030 0.00018 0.00037 -0.00016 0.00015 0.00045 0.00128 0.00018 0.00014 -0.00050 0.00014 0.00070 -0.00180 0.00110 0.00065 0.00069 -0.00134 -0.00049 -0.00013 0.00062 0.00029 0.00003 -0.00032 0.00069 0.00011 -0.00081 -0.00012 0.00068 -0.00056 -0.00001 0.00097 -0.00002 -0.00023 -0.00045 -0.00024 0.00097 -0.00051 -0.00046 -0.00005 -0.00006 -0.00008 -0.00009 -0.00034 0.00019 -0.00032 0.00021 0.00034 0.00003 -0.00026 0.00032 0.00001 -0.00028 0.00031 -0.00024 0.00031 -0.00024 -0.00001 0.00014 -0.00001 0.00014 0.00000 0.00001 -0.00004 -0.00003 -0.00005 0.00002 -0.00006 0.00001 0.00018 0.00002 0.00011 -0.00005 -0.00103 -0.00196 -0.00175 0.00162 -0.00024 -0.00065 0.00106 0.00010 0.00035 -0.00021 0.00017 0.00061 0.00098 0.00013 0.00007 -0.00053 0.00007 0.00071 -0.00166 0.00095 0.00070 0.00141 -0.00211 -0.00020 -0.00028 0.00048 0.00076 0.00006 -0.00082 0.00012 0.00070 -0.00082 -0.00002 0.00005 -0.00004 -0.00005 0.00107 -0.00006 -0.00025 -0.00042 -0.00026 0.00063 0.00000 -0.00063 -0.00005 -0.00006 -0.00007 -0.00008 -0.00032 0.00018 -0.00031 0.00020 0.00036 0.00004 -0.00027 0.00034 0.00002 -0.00029 0.00029 -0.00022 0.00029 -0.00023 -0.00002 0.00012 -0.00001 0.00013 0.00001 0.00002 -0.00005 -0.00003 -0.00004 0.00002 -0.00005 0.00001 0.00017 0.00002 0.00011 -0.00004 2.38821 2.39555 2.65653 2.70174 2.78728 2.62463 2.72223 1.93516 2.61418 1.91953 1.91782 2.63139 2.72529 2.06097 2.08956 2.07956 2.08956 2.12162 2.12293 2.03863 2.22957 2.02460 2.02902 2.07277 2.14282 2.06760 2.03438 2.11486 2.13395 2.12660 2.15588 2.00070 2.11838 2.10937 2.05544 1.94125 1.86451 1.94123 1.89507 1.92461 1.89508 2.07892 2.22302 1.98124 3.14154 -0.00005 -0.00002 3.14158 3.14140 0.00011 -0.00023 -3.14151 -1.07643 3.14149 1.07621 2.06520 -0.00007 -2.06535 -3.14141 -0.00014 0.00018 3.14145 3.14157 0.00008 -0.00002 -3.14151 -3.14157 0.00002 0.00020 -3.14140 -0.00001 -3.14155 3.14159 0.00005 -3.14148 0.00000 0.00006 3.14154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001540 0.000248 0.003677 0.001228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.834864e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 4 4 4 5 5 5 6 8 8 9 9 9 7 10 6 7 9 7 10 15 6 16 17 8 10 11 12 13 14 1.2643 1.2687 1.4067 1.4288 1.4751 1.3892 1.44 1.024 1.3832 1.0159 1.0148 1.3922 1.4416 1.0905 1.1057 1.1007 1.1057 -DE/DX = -0.0008|-DE/DX = -0.0015|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 7 7 7 10 6 6 16 3 3 5 1 1 3 6 6 10 3 3 3 12 12 13 2 2 4 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 7 9 9 10 15 15 16 17 17 5 8 8 3 4 4 10 11 11 12 13 14 13 14 14 4 8 8 121.5192 121.7301 116.7507 127.7048 115.92 116.3751 118.772 122.7907 118.4373 116.5178 121.169 122.3133 121.8384 123.4829 114.6786 121.375 120.8549 117.7701 111.2284 106.7672 111.2278 108.5933 110.2959 108.5948 119.0769 127.3698 113.5533 -DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002 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 7 7 9 9 6 6 9 9 6 6 6 7 7 7 10 10 15 15 7 7 15 15 16 16 17 17 3 3 5 5 6 6 11 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 9 9 7 7 7 7 10 10 10 10 6 6 6 6 8 8 8 8 10 10 10 5 8 5 8 1 4 1 4 12 13 14 12 13 14 1 3 1 3 2 8 2 8 3 8 3 8 10 11 10 11 2 4 2 180.0 0.0009 0.0032 180.004 180.0073 -0.004 0.0043 -180.007 -61.6954 179.992 61.6778 118.3076 -0.005 -118.3192 -180.0066 0.0049 -0.0065 180.005 179.9998 -0.0024 -0.0003 -180.0025 -179.9989 0.0002 0.014 -179.9869 0.0019 -179.9989 180.0028 0.002 -180.0036 -0.0013 -0.0028 -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 0 134.07240000000002 AuxInfo=1/0/N:9,8,6,10,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,9.1,10.1/rA:17O1O1NNNC3C3C3CC3HHHHHHH/rB:;;;;s3s5;s1s3s4;s6;s3;s2s4s8;s8;s9;s9;s9;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.590527 0.000000 2.338070 4.039664 0.000000 2.282559 2.307972 2.362772 0.000000 4.775363 4.693351 2.438777 4.138343 0.000000 3.611691 3.572494 1.403743 2.760470 1.378124 0.000000 1.233816 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0.00442 -0.00260 0.00641 0.00359 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13246 0.85925 0.97063 0.84141 1.26085 1.07617 1.06876 0.39971 0.24743 0.38970 1.13244 0.85926 0.96967 0.83785 1.05496 1.31456 1.03963 0.20823 0.44876 0.37841 1.15909 0.83114 0.82000 0.69112 0.96737 0.95728 1.19353 0.08715 0.05339 0.43483 1.15913 0.83108 0.83494 0.69267 0.97544 1.01209 1.16446 0.06142 0.16368 0.46347 1.15899 0.83143 0.81208 0.74420 0.98630 0.95561 1.22921 0.20677 0.19318 0.55513 1.17437 0.81425 0.77805 0.14528 0.95199 0.80511 0.81435 -0.06412 -0.08722 0.18234 1.17439 0.81444 0.79113 0.11135 0.86159 0.87059 0.80061 0.14187 0.09753 0.15071 1.17414 0.81425 0.73344 0.53714 0.89141 0.91521 0.89549 0.01178 0.20461 0.29342 1.17418 0.81437 0.73258 0.71462 0.75756 1.00059 0.95980 0.07185 0.25938 0.18356 1.17443 0.81415 0.79230 0.18753 0.89020 0.88396 0.76422 0.05963 0.13085 0.16236 0.51085 0.24922 0.51492 0.24662 0.50343 0.19993 0.51494 0.24655 0.48613 0.15708 0.48974 0.17198 0.49624 0.16844 5.6608 4.2810 -0.0019 7.0973 -63.3833 -53.0374 -59.7594 10.3107 -0.0002 -0.0030 -4.6566 5.6893 -1.0327 10.3107 -0.0002 -0.0030 65.6594 50.9247 0.0042 -14.0531 1.8487 -0.0064 -3.8880 -6.7641 -0.0113 -0.0071 -1060.8889 -624.6341 -63.8413 26.3622 0.0158 59.8341 -0.0290 0.0004 0.0042 -245.2358 -168.1983 -139.7141 -0.0096 -0.0100 -3.5847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07240000000002 AuxInfo=1/0/N:9,8,6,10,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,9.1,10.1/rA:17O1O1NNNC3C3C3CC3HHHHHHH/rB:;;;;s3s5;s1s3s4;s6;s3;s2s4s8;s8;s9;s9;s9;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.673045 0.000000 2.355015 4.135636 0.000000 2.338069 2.336418 2.372585 0.000000 4.727652 4.856363 2.372639 4.126293 0.000000 3.630906 3.667325 1.406703 2.745017 1.383175 0.000000 1.264332 3.649791 1.428839 1.389241 3.702724 2.474256 0.000000 4.138658 2.430683 2.438040 2.410597 2.431029 1.392152 2.874332 0.000000 2.770449 5.609458 1.475096 3.714604 2.800088 2.517401 2.472824 3.795978 0.000000 3.690313 1.268704 2.870914 1.439980 3.750416 2.471083 2.539782 1.441644 4.345829 0.000000 5.229202 2.720151 3.429098 3.405515 2.700879 2.164406 3.964873 1.090547 4.679866 2.175469 0.000000 3.516905 6.113402 2.140012 4.362002 2.816847 2.857272 3.206367 4.167049 1.105710 4.862387 4.939784 0.000000 2.202230 5.984642 2.079506 3.827961 3.872682 3.387855 2.445867 4.517197 1.100737 4.768754 5.497229 1.791747 0.000000 3.516982 6.113294 2.140004 4.361982 2.816650 2.857146 3.206433 4.166924 1.105709 4.862301 4.939632 1.814757 1.791762 0.000000 2.537878 2.518738 3.293468 1.023993 5.150071 3.769009 2.054802 3.334447 4.520393 2.105282 4.247556 5.189565 4.437144 5.189550 0.000000 5.636708 5.004912 3.296966 4.733274 1.015884 2.073128 4.534818 2.631914 3.815203 4.066250 2.469281 3.766402 4.888211 3.766180 5.746274 0.000000 4.847485 5.750368 2.592734 4.720859 1.014774 2.112641 4.019329 3.359363 2.437224 4.580953 3.713412 2.281082 3.534352 2.281044 5.726428 1.744592 0.000000 1.8708274 1.3129974 0.7754514 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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 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= 2775 NPrTT= 14427 LenC2= 2672 LenP2D= 9836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.46D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -508.537198460050 -508.579423258839 -0.042224798790 -508.713568655494 -0.134145396655 -508.039071183318 0.674497472176 -508.792135954343 -0.753064771025 -508.829894844222 -0.037758889878 -508.842401889373 -0.012507045151 -508.842648796197 -0.000246906825 -508.842701856792 -0.000053060595 -508.842709087152 -0.000007230360 -508.842696691722 0.000012395431 -508.842695359563 0.000001332159 -508.842697045098 -0.000001685536 -508.842697031477 0.000000013621 -508.842697065303 -0.000000033825 -508.842697066226 -0.000000000924 -508.842697066308 -0.000000000081 -508.842697066311 -0.000000000003 -508.842697066317 -0.000000000007 -508.842697066 19 5.071641394308e+02 -2.258836359450e+03 7.084394801577e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22507804. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.22713462e+00 1.68429083e+00 -7.31361419e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 0.026171718 -0.032564799 -0.000018068 -0.062289157 -0.011733222 0.000014809 0.014612011 0.006467331 -0.000035264 0.007458972 -0.014309978 -0.000005034 0.024946165 -0.009306765 -0.000003643 0.001930294 0.003866438 0.000020752 -0.022284881 0.018252675 0.000052312 -0.040947624 -0.017387408 0.000006875 0.002626612 0.001471260 -0.000031345 0.041306271 0.055127618 -0.000030423 -0.002853098 0.001631020 -0.000002706 0.005647802 0.002836315 -0.005403005 -0.004527984 -0.005157828 0.000002750 0.005655692 0.002855047 0.005432198 -0.000622722 -0.007705998 -0.000000742 -0.001572841 -0.000114610 0.000000806 0.004742770 0.005772904 -0.000000273 0.062289157 0.017083582 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -508.856936920804 -508.856976297201 -0.000039376397 -508.856958719092 0.000017578109 -508.856978316845 -0.000019597753 -508.856979156360 -0.000000839515 -508.856979190374 -0.000000034014 -508.856979197579 -0.000000007205 -508.856979197860 -0.000000000280 -508.856979197871 -0.000000000012 -508.856979197876 -0.000000000005 -508.856979198 10 5.065951733221e+02 -2.246425612768e+03 7.025890942910e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22507012. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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= 6555 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 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 -18.751057 -18.727927 -14.077534 -14.052164 -14.044581 -10.048927 -10.024628 -10.005496 -9.956153 -9.906444 -0.988655 -0.939012 -0.923427 -0.862185 -0.842281 -0.726435 -0.670410 -0.631235 -0.587453 -0.548827 -0.511127 -0.497552 -0.476522 -0.452706 -0.420018 -0.396439 -0.395926 -0.389369 -0.360005 -0.356486 -0.344883 -0.339408 -0.255328 -0.241125 -0.236835 -0.201284 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2.405819 1.544025 1.833732 2.392837 2.141649 2.430852 1.734208 2.025982 2.221185 1.369623 1.552148 2.157891 1.348789 1.222102 1.370951 1.991213 2.022900 1.737360 1.092525 2.060613 1.410844 1.263732 1.583782 2.046563 1.591565 1.212637 1.719148 2.387074 1.760392 1.494166 1.407921 1.797154 1.785402 1.335925 2.327085 2.272588 1.445745 2.267000 2.684744 2.115075 3.027878 2.049232 3.398918 2.463481 2.659134 2.098777 2.333081 2.314376 2.750443 2.442681 2.606012 2.597016 2.682280 2.901726 2.778600 2.854750 2.969571 2.740150 2.846756 3.056766 2.929700 2.903582 2.850548 2.552647 2.511034 2.692546 2.842673 2.834820 2.745851 3.468092 3.598762 4.109057 5.148823 5.193912 57.403381 57.398713 57.396970 57.393747 57.392847 80.071730 80.075680 80.073228 105.845757 105.843277 5.065951733221D+02 PT354.400S 2017-06-10T09:29:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N C C C C C H H H H H H H -0.246349 -0.243778 -0.194910 -0.358378 -0.672894 0.485592 0.185800 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41.53351 41.57264 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 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 -18.75106 -18.72793 -14.07753 -14.05216 -14.04458 -10.04893 -10.02463 -10.00550 -9.95615 -9.90644 -0.98865 -0.93901 -0.92343 -0.86218 -0.84228 -0.72644 -0.67041 -0.63123 -0.58745 -0.54883 -0.51113 -0.49755 -0.47652 -0.45271 -0.42002 -0.39644 -0.39593 -0.38937 -0.36001 -0.35649 -0.34488 -0.33941 -0.25533 -0.24113 -0.23684 -0.20128 -0.19628 -0.05323 -0.03327 0.02242 0.04392 0.06750 0.07639 0.08705 0.09204 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13252 0.85920 0.97254 0.85694 1.23280 1.07643 1.07274 0.39602 0.27231 0.40197 1.13253 0.85918 0.97361 0.85703 1.02252 1.30855 1.04287 0.22400 0.45876 0.39089 1.15914 0.83111 0.82063 0.70774 0.96051 0.95569 1.18250 0.09214 0.07369 0.43526 1.15919 0.83107 0.83258 0.72211 0.96448 0.99995 1.15474 0.06510 0.19166 0.46752 1.15901 0.83142 0.81294 0.75104 0.98235 0.96317 1.21864 0.20764 0.19872 0.55047 1.17446 0.81425 0.78104 0.19182 0.93606 0.79902 0.79714 -0.07037 -0.07798 0.18026 1.17445 0.81444 0.79266 0.12701 0.85924 0.85525 0.78943 0.13389 0.09291 0.15889 1.17415 0.81432 0.73349 0.51884 0.87098 0.92128 0.90214 0.00358 0.18037 0.30234 1.17421 0.81439 0.73077 0.72488 0.74605 1.00348 0.95152 0.07051 0.25742 0.18954 1.17455 0.81415 0.79355 0.21282 0.86754 0.86334 0.75831 0.04523 0.12239 0.17241 0.50739 0.25103 0.50977 0.25344 0.49857 0.20058 0.50976 0.25344 0.48262 0.15856 0.49008 0.17391 0.49157 0.16120 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N C C C C C H H H H H H H -0.273466 -0.269928 -0.218428 -0.388409 -0.675413 0.474289 0.201813 -0.421478 -0.662766 0.175705 0.241576 0.236792 0.300850 0.236798 0.358821 0.336017 0.347228 0.00000 2.29413823e+00 1.91488587e+00 -2.05938427e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8311 4.8672 -0.0005 7.5955 -64.5212 -52.6465 -60.1552 10.1799 -0.0012 -0.0010 -5.4135 6.4612 -1.0476 10.1799 -0.0012 -0.0010 72.3657 50.8879 0.0110 -13.0911 6.5806 0.0017 -2.9087 -6.7392 -0.0009 -0.0016 -1122.7095 -615.4047 -64.7697 23.7784 -0.0095 63.6833 0.0029 -0.0036 0.0148 -251.2380 -176.0120 -139.3242 -0.0022 -0.0074 -3.5607 0 -508.8569792 8.135E-9 4.81E-4 -4.0248382,4.8037091,-0.778871,7.5684723,-0.0008608,-0.0007776 C01 [X(C5H7N3O2)] 2.2941382 1.9148859 -0.0002059 @ -0.000419512 0.000689378 -0.000010480 0.001528173 0.000237707 -0.000001904 -0.000292076 0.000722873 -0.000004741 0.000514740 0.000072415 -0.000007877 0.000085216 0.000309144 -0.000001071 0.000705188 -0.000664551 -0.000002201 0.000204419 -0.001277347 0.000025718 0.000052337 0.000396513 -0.000000655 -0.000151920 -0.000019685 -0.000001752 -0.002132138 -0.000564743 0.000004148 -0.000107147 0.000005623 -0.000000100 0.000046212 0.000036642 -0.000016817 0.000055474 0.000175573 0.000000505 0.000045487 0.000035444 0.000016944 -0.000186103 0.000021253 -0.000000672 -0.000040886 -0.000113170 0.000000214 0.000092537 -0.000063065 0.000000742 134.07240000000002 AuxInfo=1/0/N:9,8,6,10,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,9.1,10.1/rA:17O1O1NNNC3C3C3CC3HHHHHHH/rB:;;;;s3s5;s1s3s4;s6;s3;s2s4s8;s8;s9;s9;s9;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000075520 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H7N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.07240000000002 0 1 AuxInfo=1/0/N:9,8,6,10,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,9.1,10.1/rA:17O1O1NNNC3C3C3CC3HHHHHHH/rB:;;;;s3s5;s1s3s4;s6;s3;s2s4s8;s8;s9;s9;s9;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25809.inp" -scrdir="/scratch/" chk=000075520-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 000075520 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 14 14 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 (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| 0.002122 0.000480 0.004323 0.001705 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.299059e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 528.3843546597 114 268 114 37 37 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07240000000002 AuxInfo=1/0/N:9,8,6,10,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,9.1,10.1/rA:17O1O1NNNC3C3C3CC3HHHHHHH/rB:;;;;s3s5;s1s3s4;s6;s3;s2s4s8;s8;s9;s9;s9;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.673044 0.000000 2.355015 4.135636 0.000000 2.338068 2.336417 2.372584 0.000000 4.727652 4.856363 2.372639 4.126293 0.000000 3.630907 3.667326 1.406703 2.745017 1.383175 0.000000 1.264332 3.649791 1.428839 1.389240 3.702724 2.474256 0.000000 4.138658 2.430683 2.438040 2.410597 2.431029 1.392153 2.874332 0.000000 2.770450 5.609458 1.475096 3.714604 2.800087 2.517401 2.472824 3.795978 0.000000 3.690313 1.268704 2.870914 1.439980 3.750417 2.471084 2.539782 1.441645 4.345829 0.000000 5.229202 2.720152 3.429097 3.405515 2.700879 2.164406 3.964873 1.090547 4.679865 2.175470 0.000000 3.516906 6.113402 2.140012 4.362003 2.816847 2.857272 3.206367 4.167050 1.105710 4.862388 4.939784 0.000000 2.202231 5.984642 2.079506 3.827961 3.872682 3.387855 2.445867 4.517197 1.100737 4.768754 5.497229 1.791746 0.000000 3.516982 6.113294 2.140004 4.361982 2.816650 2.857146 3.206433 4.166925 1.105709 4.862301 4.939632 1.814757 1.791762 0.000000 2.537877 2.518737 3.293468 1.023993 5.150071 3.769010 2.054802 3.334447 4.520393 2.105281 4.247555 5.189565 4.437144 5.189550 0.000000 5.636708 5.004913 3.296966 4.733274 1.015884 2.073128 4.534819 2.631914 3.815204 4.066250 2.469280 3.766403 4.888211 3.766181 5.746274 0.000000 4.847486 5.750369 2.592735 4.720860 1.014774 2.112641 4.019329 3.359363 2.437224 4.580954 3.713412 2.281082 3.534352 2.281044 5.726428 1.744592 0.000000 C5H7N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07240000000002 AuxInfo=1/0/N:9,8,6,10,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,9.1,10.1/rA:17O1O1NNNC3C3C3CC3HHHHHHH/rB:;;;;s3s5;s1s3s4;s6;s3;s2s4s8;s8;s9;s9;s9;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;; 1.8708272 1.3129974 0.7754514 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= 2775 NPrTT= 14427 LenC2= 2672 LenP2D= 9836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.46D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -508.553899444260 -508.575320722041 -0.021421277780 -508.721981724841 -0.146661002801 -507.930072326713 0.791909398128 -508.797452180623 -0.867379853910 -508.832930913795 -0.035478733173 -508.856153968069 -0.023223054273 -508.856863070940 -0.000709102871 -508.856989153715 -0.000126082775 -508.856997809205 -0.000008655490 -508.856980839767 0.000016969438 -508.856978268825 0.000002570941 -508.856981206316 -0.000002937491 -508.856981258705 -0.000000052389 -508.856981292532 -0.000000033827 -508.856981294705 -0.000000002173 -508.856981294846 -0.000000000141 -508.856981294859 -0.000000000013 -508.856981294865 -0.000000000005 -508.856981295 19 5.065952120586e+02 -2.246425661982e+03 7.025891139683e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22507200. IVT= 59128 IEndB= 59128 NGot= 402653184 MDV= 381106767 LenX= 381106767 LenY= 381093330 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22500613. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 3.09D+02 1.44D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.28D-15 1.85D-09 XBig12= 1.23D+02 1.84D+00. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.18D-01 1.19D-01. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 3.18D-04 2.47D-03. 38 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 1.00D-07 3.26D-05. 7 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 9.42D-12 2.89D-07. 2 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 8.41D-16 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 251 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.243 1.426 92.464 0.000 -0.002 39.655 253.738 -0.276 174.794 -0.001 -0.006 58.358 (Enter /mnt/data/applications/G09/g09/l716.exe) PT399.200S 2017-06-10T09:31:34.000+02:00 -18.75106 -18.72793 -14.07753 -14.05217 -14.04458 -10.04893 -10.02463 -10.00549 -9.95615 -9.90644 -0.98866 -0.93901 -0.92343 -0.86219 -0.84228 -0.72643 -0.67041 -0.63123 -0.58745 -0.54883 -0.51113 -0.49755 -0.47652 -0.45270 -0.42002 -0.39644 -0.39592 -0.38937 -0.36001 -0.35649 -0.34488 -0.33941 -0.25533 -0.24113 -0.23684 -0.20128 -0.19628 -0.05323 -0.03327 0.02243 0.04392 0.06750 0.07639 0.08704 0.09204 0.11529 0.13807 0.14458 0.15291 0.15736 0.18300 0.19208 0.21434 0.22000 0.24920 0.26958 0.27827 0.29672 0.29969 0.30992 0.32004 0.32859 0.33964 0.36184 0.37144 0.37852 0.40014 0.41827 0.45417 0.46645 0.47332 0.47624 0.51275 0.53530 0.56997 0.57236 0.62186 0.65023 0.70311 0.71151 0.76354 0.76863 0.78754 0.78797 0.81661 0.82319 0.85378 0.88832 0.89980 0.94756 0.96191 0.96777 0.99279 1.04055 1.06148 1.10235 1.14667 1.19634 1.27511 1.35639 1.37108 1.46229 1.64719 1.71199 22.27229 22.39178 22.49585 22.52869 22.68004 31.42667 31.45360 31.49800 41.53351 41.57264 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N C C C C C H H H H H H H -0.273465 -0.269946 -0.218327 -0.388457 -0.675326 0.474138 0.201906 -0.421479 -0.662885 0.175759 0.241547 0.236813 0.300871 0.236819 0.358804 0.336011 0.347217 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N N C C C C C -0.273465 -0.269946 -0.218327 -0.029652 0.007902 0.474138 0.201906 -0.179932 0.111618 0.175759 0.00000 2.46113404e+00 1.69484889e+00 -2.06228629e-04 1.14242926e+02 1.42628186e+00 9.24637887e+01 -4.27960266e-04 -2.10327610e-03 3.96547576e+01 -8.6243 -0.0008 -0.0006 -0.0005 5.3604 10.2030 96.8450 165.8116 179.1024 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 96.8410 165.8074 179.1015 199.3156 235.7746 339.3767 345.8200 355.2953 382.6156 450.7912 462.5013 506.9769 605.4681 616.8979 630.1694 663.8284 701.4436 747.2493 752.8849 783.5551 947.0351 960.7498 1058.9755 1125.2490 1185.9631 1197.5967 1227.7468 1271.5131 1326.6929 1369.2749 1408.5029 1474.3034 1492.6734 1501.7809 1592.4605 1635.2764 1646.5358 1674.0181 2978.0079 3063.2061 3112.4573 3200.4446 3539.0697 3575.7908 3714.3843 3.7702 8.7640 3.7098 1.1502 2.8829 1.1877 4.6957 3.2056 6.1641 7.5597 1.1749 6.5039 4.7406 5.9921 3.4123 1.9508 2.9301 2.1231 4.6892 2.3273 2.7856 2.4587 1.3455 1.2926 6.7991 2.8494 2.2243 2.6636 3.1629 2.1285 1.3637 1.3084 2.1645 1.0443 3.4450 2.5537 2.3254 5.7741 1.0353 1.1035 1.0969 1.0932 1.0771 1.0459 1.1040 0.0208 0.1420 0.0701 0.0269 0.0944 0.0806 0.3309 0.2384 0.5317 0.9051 0.1481 0.9849 1.0239 1.3435 0.7984 0.5065 0.8494 0.6985 1.5660 0.8419 1.4720 1.3371 0.8890 0.9643 5.6343 2.4079 1.9755 2.5372 3.2800 2.3513 1.5940 1.6756 2.8415 1.3877 5.1473 4.0235 3.7143 9.5335 5.4097 6.1006 6.2609 6.5972 7.9486 7.8790 8.9742 0.2783 1.5871 4.5516 9.2824 0.0560 90.1610 1.6041 0.8341 21.0894 16.6832 193.5818 15.0494 3.3946 1.9792 7.0309 39.4728 4.9911 31.4369 5.1872 136.9150 2.8673 13.2950 5.2264 0.1118 16.4535 44.8183 33.7310 43.2781 82.4463 44.4060 20.9405 16.0490 262.6277 19.4340 42.4465 547.8047 20.4484 934.0770 47.9689 25.7190 1.3562 1.9361 64.1073 84.3771 39.9636 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.17 0.00 0.00 0.19 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 0.00 -0.15 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.33 0.00 0.00 0.04 0.00 0.00 -0.10 0.19 -0.14 0.36 0.00 0.00 0.51 -0.19 0.14 0.36 0.00 0.00 -0.11 0.00 0.00 -0.19 0.00 0.00 -0.28 0.00 0.00 0.39 0.00 0.00 0.30 0.00 0.00 -0.21 0.00 0.00 -0.49 0.00 0.00 0.14 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 0.19 0.12 0.15 0.12 0.00 0.00 -0.15 -0.12 -0.15 0.12 0.00 0.00 -0.40 0.00 0.00 0.27 0.00 0.00 0.20 0.00 0.00 -0.06 0.00 0.00 0.12 0.00 0.00 -0.05 0.00 0.00 0.17 0.00 0.00 0.20 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 -0.36 0.00 0.00 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