Gaussian 09 GINC-KIMIK2107 CBGUSER 000151299 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 234.1466999999999 0 1 AuxInfo=1/0/N:18,14,15,12,13,11,17,7,9,8,10,16,4,6,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,18.1/rA:29OO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;;s4s7;s7;s4s5;s9s10;s7;s8;s12;s13s14;s1s2s9;s3s6;s17;s11;s12;s13;s14;s15;s5;s6;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20685.inp" -scrdir="/scratch/" chk=000151299.chk nprocshared=8 mem=21GB #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 000151299 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 1 1 1 1 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 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 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 12 12 13 13 14 14 15 17 18 18 18 16 29 16 17 8 10 6 10 24 17 25 8 9 12 13 11 16 11 19 14 20 15 21 15 22 23 18 26 27 28 1.3592 0.981 1.2322 1.229 1.3465 1.3527 1.3566 1.4171 1.0111 1.3795 1.0144 1.4106 1.4014 1.4052 1.3921 1.3874 1.4598 1.3802 1.085 1.3919 1.0872 1.3971 1.0886 1.3894 1.0857 1.0861 1.5052 1.0938 1.0933 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 16 8 6 6 10 5 5 17 8 8 9 4 4 7 7 7 11 4 4 5 9 9 10 7 7 14 8 8 15 12 12 15 13 13 14 1 1 2 3 3 6 17 17 17 26 26 27 1 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 29 10 10 24 24 17 25 25 9 12 12 7 13 13 11 16 16 5 11 11 10 19 19 14 20 20 15 21 21 15 22 22 14 23 23 2 9 9 6 18 18 26 27 28 27 28 28 111.8657 118.2155 118.8551 119.3918 120.0038 117.9895 116.8598 125.0475 118.0861 120.3298 121.5841 121.8474 120.089 118.0636 120.2022 122.6236 117.1741 118.5982 124.1179 117.2839 117.5311 118.9186 123.5478 120.4002 121.6622 117.9376 121.6179 119.7962 118.5858 119.5717 120.2092 120.2191 120.0168 119.9163 120.0669 122.5146 112.2661 125.2193 125.9028 121.5741 112.5108 111.1562 109.1269 109.414 109.248 108.3919 109.4826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 29 29 10 10 8 8 10 10 24 24 6 6 24 24 5 5 25 25 9 9 12 12 8 8 12 12 8 8 9 9 4 4 7 7 7 7 16 16 7 7 11 11 4 4 5 5 7 7 20 20 8 8 21 21 12 12 22 22 3 3 3 6 6 6 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 16 16 8 8 10 10 6 6 6 6 10 10 10 10 17 17 17 17 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 2 9 7 13 5 11 17 25 17 25 4 11 4 11 3 18 3 18 4 13 4 13 11 16 11 16 14 20 14 20 15 21 15 21 10 19 10 19 1 2 1 2 9 19 9 19 15 22 15 22 14 23 14 23 13 23 13 23 26 27 28 26 27 28 -0.0759 179.9778 0.0065 179.9922 179.9794 -0.0047 -106.5426 76.9632 58.3994 -118.0948 166.4366 -13.5782 1.5888 -178.4259 0.0007 178.7351 176.18 -5.0856 -0.0077 -179.9936 179.9912 0.0052 0.0069 -179.9353 -179.9919 0.0659 0.0035 179.9824 -179.9977 -0.0188 -179.9983 0.0093 -0.012 179.9955 -0.0052 -179.449 179.9401 0.4962 -90.115 89.9405 89.9412 -90.0033 0.0041 179.42 -179.9802 -0.5643 -0.0056 -179.9999 -179.9853 0.0204 0.0101 -179.998 -179.9973 -0.0054 -0.001 -179.9929 179.9932 0.0013 -149.9576 89.4885 -30.2811 31.2457 -89.3082 150.9221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7531 LenP2D= 24978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.73D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00190 0.00518 0.00952 0.01287 0.01766 0.01955 0.01988 0.02060 0.02115 0.02119 0.02140 0.02161 0.02179 0.02185 0.02202 0.02213 0.02228 0.02243 0.02288 0.02329 0.02908 0.03967 0.05975 0.07037 0.07608 0.14553 0.14987 0.15768 0.15867 0.15976 0.16002 0.16007 0.16042 0.16167 0.16452 0.17107 0.21932 0.21989 0.22653 0.23260 0.23697 0.24066 0.24806 0.24957 0.25039 0.25152 0.25283 0.26179 0.29752 0.32099 0.34362 0.34400 0.34418 0.34517 0.34985 0.35264 0.35340 0.35590 0.37092 0.38365 0.40069 0.42406 0.42779 0.44645 0.45085 0.45453 0.45607 0.45982 0.46981 0.47509 0.48844 0.49626 0.51509 0.51962 0.52773 0.54855 0.55397 0.57999 0.89445 0.90844 RFO step: Lambda=-2.05683051D-08. 1 2 3 0.00189241 0.00000336 0.00000000 0.00000316 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.64675 1.88246 2.37483 2.37958 2.61466 2.54388 2.63682 2.65790 1.93738 2.65804 1.93241 2.75590 2.74314 2.70865 2.70573 2.64657 2.83459 2.70230 2.06396 2.64285 2.05994 2.63652 2.06716 2.70026 2.07024 2.07025 2.87981 2.08578 2.08546 2.08447 1.88540 2.06288 2.11810 2.04590 2.00683 2.13035 2.04069 2.10952 2.02480 2.05963 2.19875 2.15401 2.03954 2.08964 2.08654 2.21371 1.98294 2.01006 2.15062 2.12179 2.08751 2.08208 2.11355 2.10984 2.07521 2.09813 2.10540 2.04577 2.13202 2.10885 2.08623 2.08810 2.09301 2.09766 2.09251 2.09647 2.01504 2.17167 2.12665 2.16353 1.99300 1.98401 1.89921 1.90358 1.89741 1.90222 1.87437 0.00463 -3.13337 0.00435 -3.14046 3.10046 -0.00077 -1.44130 1.77751 1.18403 -1.88034 2.90535 -0.27587 0.26928 -2.91193 0.01329 -3.12768 3.07467 -0.06630 -0.00330 -3.14159 3.13935 0.00106 -0.00130 -3.14098 3.13914 -0.00054 -0.00010 -3.13797 -3.14052 0.00479 -3.13958 0.00027 -0.00108 3.13878 0.00461 3.13635 -3.13865 -0.00691 -0.05560 3.08976 3.08780 -0.05002 -0.00373 -3.13528 -3.10245 0.04919 -0.00086 -3.14071 3.13697 -0.00289 0.00012 3.14061 -3.13964 0.00085 0.00086 -3.13963 3.14071 0.00022 -3.09617 1.06994 -0.96977 0.04478 -2.07229 2.17118 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00001 0.00005 0.00002 -0.00009 -0.00006 -0.00001 0.00005 0.00001 -0.00007 -0.00004 -0.00003 0.00002 0.00006 -0.00013 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00002 0.00018 0.00010 0.00009 0.00007 0.00003 -0.00002 0.00003 0.00003 -0.00006 0.00002 -0.00003 0.00000 -0.00003 0.00004 -0.00002 -0.00002 -0.00002 0.00005 0.00002 -0.00004 0.00002 -0.00002 0.00004 -0.00002 -0.00001 -0.00004 0.00006 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00002 -0.00005 0.00006 0.00000 0.00010 -0.00010 -0.00013 0.00018 -0.00007 0.00000 -0.00006 0.00010 0.00015 0.00036 0.00002 0.00013 -0.00031 -0.00049 0.00125 -0.00006 0.00207 0.00076 0.00035 0.00052 -0.00045 -0.00028 -0.00039 -0.00054 0.00097 0.00082 0.00041 0.00030 0.00053 0.00042 -0.00040 -0.00075 -0.00053 -0.00088 -0.00018 -0.00010 -0.00004 0.00003 -0.00047 -0.00032 -0.00036 -0.00021 -0.00002 -0.00014 0.00029 0.00017 -0.00069 -0.00047 -0.00103 -0.00081 0.00049 0.00062 0.00031 0.00044 -0.00012 -0.00018 -0.00020 -0.00026 0.00006 -0.00001 -0.00010 -0.00017 0.00019 0.00026 0.00024 0.00031 0.00285 0.00281 0.00263 0.00300 0.00296 0.00278 0.00001 0.00000 -0.00002 -0.00004 -0.00002 0.00000 -0.00006 -0.00007 -0.00002 0.00005 0.00001 0.00003 0.00005 0.00003 -0.00002 -0.00004 0.00009 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00006 -0.00001 0.00007 0.00011 0.00008 0.00001 0.00005 -0.00005 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00004 -0.00004 0.00002 -0.00003 0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00004 0.00004 0.00000 0.00003 -0.00005 0.00002 0.00006 -0.00003 -0.00001 -0.00001 0.00004 -0.00005 0.00006 -0.00008 0.00004 -0.00005 0.00001 -0.00001 0.00040 0.00013 0.00097 0.00070 0.00017 0.00019 -0.00039 -0.00037 -0.00007 -0.00021 0.00022 0.00008 -0.00003 0.00007 0.00006 0.00015 -0.00002 0.00006 -0.00011 -0.00003 -0.00014 -0.00006 -0.00005 0.00003 0.00004 0.00004 -0.00006 -0.00005 0.00006 -0.00006 -0.00002 -0.00013 0.00020 0.00005 0.00028 0.00014 -0.00004 0.00007 -0.00007 0.00005 0.00003 0.00006 -0.00005 -0.00002 -0.00006 0.00007 -0.00006 0.00007 0.00007 -0.00005 0.00004 -0.00008 0.00016 0.00016 0.00024 0.00030 0.00030 0.00038 0.00010 0.00001 -0.00002 -0.00004 0.00004 0.00002 -0.00015 -0.00013 -0.00003 0.00009 0.00001 -0.00005 0.00002 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00003 -0.00003 -0.00003 0.00025 0.00021 0.00017 0.00009 0.00008 -0.00006 0.00002 0.00000 -0.00002 0.00002 -0.00004 0.00001 -0.00003 0.00005 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00006 -0.00001 0.00006 0.00004 0.00005 -0.00009 -0.00007 0.00014 -0.00008 -0.00002 -0.00002 0.00005 0.00020 0.00028 0.00006 0.00008 -0.00030 -0.00049 0.00165 0.00007 0.00304 0.00146 0.00053 0.00071 -0.00084 -0.00066 -0.00046 -0.00075 0.00118 0.00090 0.00039 0.00037 0.00059 0.00057 -0.00042 -0.00069 -0.00064 -0.00091 -0.00032 -0.00016 -0.00009 0.00006 -0.00044 -0.00029 -0.00042 -0.00027 0.00004 -0.00020 0.00028 0.00004 -0.00050 -0.00042 -0.00075 -0.00068 0.00045 0.00069 0.00025 0.00049 -0.00009 -0.00011 -0.00025 -0.00027 0.00000 0.00006 -0.00016 -0.00010 0.00026 0.00021 0.00028 0.00023 0.00300 0.00297 0.00287 0.00330 0.00326 0.00317 2.64684 1.88247 2.37481 2.37954 2.61470 2.54389 2.63667 2.65777 1.93735 2.65814 1.93242 2.75585 2.74315 2.70866 2.70574 2.64658 2.83455 2.70232 2.06395 2.64285 2.05993 2.63651 2.06716 2.70027 2.07024 2.07025 2.87984 2.08579 2.08547 2.08444 1.88538 2.06285 2.11835 2.04611 2.00700 2.13043 2.04077 2.10946 2.02482 2.05963 2.19873 2.15403 2.03950 2.08965 2.08651 2.21376 1.98292 2.01004 2.15062 2.12181 2.08753 2.08208 2.11354 2.10984 2.07522 2.09812 2.10539 2.04575 2.13204 2.10884 2.08624 2.08810 2.09301 2.09767 2.09250 2.09641 2.01503 2.17173 2.12668 2.16359 1.99292 1.98394 1.89935 1.90349 1.89739 1.90220 1.87442 0.00483 -3.13309 0.00441 -3.14038 3.10016 -0.00127 -1.43965 1.77758 1.18707 -1.87888 2.90588 -0.27515 0.26844 -2.91259 0.01283 -3.12842 3.07585 -0.06540 -0.00291 -3.14122 3.13994 0.00163 -0.00172 3.14151 3.13850 -0.00145 -0.00042 -3.13813 -3.14062 0.00485 -3.14002 -0.00002 -0.00150 3.13851 0.00465 3.13615 -3.13837 -0.00687 -0.05610 3.08934 3.08705 -0.05070 -0.00328 -3.13459 -3.10220 0.04967 -0.00095 -3.14083 3.13671 -0.00316 0.00013 3.14067 -3.13980 0.00074 0.00112 -3.13943 3.14099 0.00044 -3.09317 1.07291 -0.96690 0.04807 -2.06903 2.17435 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.009290 0.001893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.002564e-08 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 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 12 12 13 13 14 14 15 17 18 18 18 16 29 16 17 8 10 6 10 24 17 25 8 9 12 13 11 16 11 19 14 20 15 21 15 22 23 18 26 27 28 1.4006 0.9962 1.2567 1.2592 1.3836 1.3462 1.3953 1.4065 1.0252 1.4066 1.0226 1.4584 1.4516 1.4334 1.4318 1.4005 1.5 1.43 1.0922 1.3985 1.0901 1.3952 1.0939 1.4289 1.0955 1.0955 1.5239 1.1037 1.1036 1.1031 -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 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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 16 8 6 6 10 5 5 17 8 8 9 4 4 7 7 7 11 4 4 5 9 9 10 7 7 14 8 8 15 12 12 15 13 13 14 1 1 2 3 3 6 17 17 17 26 26 27 1 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 29 10 10 24 24 17 25 25 9 12 12 7 13 13 11 16 16 5 11 11 10 19 19 14 20 20 15 21 21 15 22 22 14 23 23 2 9 9 6 18 18 26 27 28 27 28 28 108.0255 118.1944 121.358 117.2216 114.9829 122.06 116.9228 120.8668 116.0127 118.0084 125.9789 123.4155 116.8569 119.7273 119.5498 126.8363 113.6139 115.1679 123.2212 121.5694 119.6056 119.2942 121.0977 120.8851 118.9007 120.2139 120.6303 117.2139 122.1557 120.8282 119.5323 119.6394 119.9206 120.1873 119.8921 120.1188 115.4533 124.4276 121.848 123.9614 114.1906 113.6753 108.8166 109.0668 108.7136 108.9892 107.3936 -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 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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 29 29 10 10 8 8 10 10 24 24 6 6 24 24 5 5 25 25 9 9 12 12 8 8 12 12 8 8 9 9 4 4 7 7 7 7 16 16 7 7 11 11 4 4 5 5 7 7 20 20 8 8 21 21 12 12 22 22 3 3 3 6 6 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 16 16 8 8 10 10 6 6 6 6 10 10 10 10 17 17 17 17 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 2 9 7 13 5 11 17 25 17 25 4 11 4 11 3 18 3 18 4 13 4 13 11 16 11 16 14 20 14 20 15 21 15 21 10 19 10 19 1 2 1 2 9 19 9 19 15 22 15 22 14 23 14 23 13 23 13 23 26 27 28 26 27 0.2652 -179.5288 0.2491 -179.9348 177.6434 -0.0444 -82.5805 101.8437 67.8402 -107.7356 166.4644 -15.806 15.4288 -166.8415 0.7615 -179.2027 176.1656 -3.7986 -0.1888 -179.9999 179.8715 0.0605 -0.0746 180.0349 179.8596 -0.031 -0.0057 -179.7926 -179.9387 0.2744 -179.8849 0.0154 -0.0618 179.8386 0.2643 179.6994 -179.8313 -0.3962 -3.1859 177.0301 176.9181 -2.866 -0.2135 -179.6382 -177.7571 2.8182 -0.0493 -179.9496 179.7349 -0.1654 0.0071 179.9439 -179.8882 0.0485 0.0491 -179.8878 179.9493 0.0124 -177.3977 61.3032 -55.5637 2.5656 -118.7335 -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|-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 0 0 0 0 0 0 0 0 234.1466999999999 AuxInfo=1/0/N:18,14,15,12,13,11,17,7,9,8,10,16,4,6,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,18.1/rA:29OO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;;s4s7;s7;s4s5;s9s10;s7;s8;s12;s13s14;s1s2s9;s3s6;s17;s11;s12;s13;s14;s15;s5;s6;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272940 0.000000 6.284123 7.188879 0.000000 4.920126 5.052360 4.415212 0.000000 5.413144 5.530108 2.744367 2.381889 0.000000 5.403177 5.608707 2.324241 3.600096 1.356582 0.000000 3.230481 3.311372 5.947822 2.409868 4.147528 4.941321 0.000000 4.454656 4.573586 5.504678 1.346543 3.609067 4.696296 1.410597 0.000000 2.341357 2.392481 5.355723 2.782447 3.651576 4.102181 1.401441 2.411479 0.000000 4.363004 4.479199 3.630732 1.352730 1.417146 2.388341 2.730419 2.316341 2.366468 0.000000 3.147419 3.224823 4.182494 2.414394 2.388829 2.719808 2.417689 2.763864 1.387417 1.380209 0.000000 3.472986 3.514087 7.255288 3.683367 5.552416 6.320445 1.405235 2.442626 2.449820 4.135270 3.712272 0.000000 5.522604 5.644339 6.533776 2.372886 4.754767 5.944197 2.403180 1.392076 3.674581 3.598199 4.155809 2.775156 0.000000 4.789970 4.850293 8.055701 4.168305 6.350661 7.290094 2.427260 2.821953 3.717391 4.967241 4.844779 1.391890 2.413320 0.000000 5.670577 5.768338 7.738959 3.658230 6.016147 7.128349 2.788655 2.434922 4.189921 4.751246 5.019875 2.403413 1.397070 1.389353 0.000000 1.359201 1.232212 6.260842 4.241205 4.818502 4.956999 2.510138 3.775893 1.459768 3.689239 2.430175 2.924600 4.912681 4.316446 5.139391 0.000000 5.866895 6.505423 1.229037 4.408766 2.345194 1.379517 5.760553 5.494562 4.943977 3.333220 3.647300 7.103090 6.679317 8.047883 7.862697 5.719030 0.000000 6.290602 6.927740 2.390272 5.767836 3.663314 2.399715 6.820896 6.765950 5.797376 4.572177 4.544243 8.107252 8.021662 9.175672 9.136649 6.266142 1.505194 0.000000 3.188622 3.223188 4.089976 3.405431 2.653348 2.419777 3.393916 3.848837 2.134965 2.176562 1.085015 4.581806 5.240736 5.805531 6.076497 2.602281 3.303685 3.876761 0.000000 3.033616 3.011608 7.817592 4.584958 6.208450 6.806158 2.181877 3.437835 2.723189 4.811120 4.103672 1.087203 3.862035 2.130101 3.375819 2.609586 7.572791 8.423373 4.789908 0.000000 6.486409 6.622249 6.581748 2.617388 4.883035 6.168163 3.396465 2.151488 4.558557 3.964014 4.799927 3.863492 1.088573 3.389443 2.142928 5.881041 6.846653 8.272060 5.869755 4.950152 0.000000 5.329462 5.366235 9.080419 5.253933 7.421916 8.328396 3.412059 3.907615 4.599420 6.029159 5.815448 2.153300 3.399208 1.085665 2.151121 4.957695 9.073454 10.160507 6.725594 2.447619 4.284519 0.000000 6.697583 6.797732 8.576072 4.526506 6.908022 8.076128 3.874758 3.412444 5.275947 5.711343 6.076057 3.389933 2.155246 2.149904 1.086141 6.203273 8.780366 10.099087 7.141425 4.270350 2.459665 2.479946 0.000000 6.315560 6.454922 2.804005 2.589290 1.011098 2.051578 4.739322 3.928584 4.471010 2.112738 3.308921 6.120500 4.861048 6.747192 6.211244 5.728941 2.717809 4.119675 3.661546 6.882688 4.760813 7.832302 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7.069562 5.871988 6.271626 6.147523 4.091069 5.376210 3.209572 5.273233 3.996205 4.142704 6.405426 5.437163 6.441487 1.950103 6.586744 6.840057 3.878637 3.490174 7.398444 5.838512 7.442794 7.204033 6.078866 7.135540 6.079082 7.768094 0.000000 0.6630318 0.2675164 0.2070189 -13.99546 -10.05378 -10.01267 -9.98686 -9.94360 -9.94341 -9.92506 -9.92430 -9.91201 -9.91010 -9.90742 -9.90576 -9.90170 -1.05257 -0.99540 -0.96364 -0.94457 -0.89023 -0.80067 -0.77804 -0.76682 -0.70341 -0.68634 -0.67099 -0.65388 -0.59741 -0.59156 -0.57717 -0.55557 -0.53046 -0.51625 -0.49397 -0.47793 -0.44629 -0.43818 -0.43092 -0.42113 -0.41696 -0.41469 -0.40605 -0.39575 -0.39315 -0.37476 -0.37221 -0.35843 -0.35050 -0.34290 -0.32921 -0.32260 -0.32021 -0.29636 -0.29419 -0.27677 -0.24905 -0.24793 -0.22075 -0.21700 -0.21516 -0.19428 -0.09214 -0.06442 -0.04110 -0.02799 -0.02170 0.02787 0.03316 0.04444 0.07434 0.09946 0.10532 0.11015 0.12922 0.13108 0.13317 0.13634 0.14074 0.14841 0.15748 0.17170 0.17861 0.18746 0.19892 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1S|2S|29 H 1S|2S 1.13232 0.85940 0.95537 0.86721 1.25353 1.08358 1.13312 0.49691 0.27629 0.32225 1.13252 0.85916 0.97731 0.85336 1.01058 1.21285 1.16068 0.35057 0.33581 0.31434 1.13248 0.85922 0.97572 0.83402 1.21617 1.09718 1.08502 0.41229 0.29563 0.29903 1.15960 0.83043 0.87548 0.74026 0.93809 1.14129 0.89159 -0.11223 0.27640 0.27231 1.15901 0.83125 0.81258 0.73804 0.90703 0.96083 1.26185 0.09673 0.11002 0.46151 1.15910 0.83123 0.82734 0.67822 1.02520 1.04395 1.05838 0.24617 0.24651 0.23508 1.17421 0.81372 0.75585 0.42287 0.93092 0.92570 0.81504 -0.09389 -0.15623 0.19657 1.17426 0.81376 0.77077 0.30917 0.89512 0.94553 0.79761 0.02217 0.07287 0.20254 1.17425 0.81375 0.76407 0.33209 0.94607 0.90879 0.79397 -0.12483 -0.17957 0.18752 1.17437 0.81406 0.77843 0.22830 0.84667 0.92890 0.79566 -0.08260 0.21167 0.17846 1.17422 0.81397 0.74874 0.52408 0.93549 0.93127 0.81514 0.12748 0.14606 0.25063 1.17433 0.81396 0.75184 0.55879 0.91698 0.95063 0.76952 0.03528 0.16028 0.22745 1.17433 0.81400 0.75400 0.53180 0.91839 0.95120 0.76808 0.00895 0.19176 0.22049 1.17435 0.81408 0.75339 0.52510 0.94119 0.92510 0.76930 0.15631 -0.02387 0.24102 1.17439 0.81409 0.75749 0.52554 0.93202 0.93718 0.75395 0.06590 0.03776 0.22899 1.17452 0.81371 0.80615 0.26770 0.74170 0.93958 0.80658 0.20816 0.16792 0.08197 1.17451 0.81420 0.79806 0.18418 0.84373 0.85445 0.80703 0.10945 0.10427 0.08007 1.17415 0.81430 0.72832 0.69977 0.91381 0.91025 0.93758 0.20008 0.19829 0.20558 0.51707 0.23652 0.52044 0.24182 0.51581 0.21967 0.52004 0.24287 0.51977 0.24131 0.48936 0.18268 0.49588 0.17904 0.51391 0.27176 0.50822 0.23636 0.50708 0.22993 0.47745 0.13478 -0.7216 3.1517 -1.1507 3.4319 -86.2075 -98.3186 -110.6030 -12.2171 16.5049 10.6986 12.1688 0.0578 -12.2266 -12.2171 16.5049 10.6986 24.9265 15.1260 -8.4910 19.5361 23.6243 -25.6940 0.0053 3.1439 31.1143 -2.5246 -4236.2078 -1476.1870 -362.0174 -162.8522 177.6561 13.3492 156.5685 9.8690 4.0026 -1025.8012 -900.6714 -352.6108 59.2739 78.4460 -9.7253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.1466999999999 AuxInfo=1/0/N:18,14,15,12,13,11,17,7,9,8,10,16,4,6,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,18.1/rA:29OO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;;s4s7;s7;s4s5;s9s10;s7;s8;s12;s13s14;s1s2s9;s3s6;s17;s11;s12;s13;s14;s15;s5;s6;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.303789 0.000000 6.912776 5.650060 0.000000 5.205792 5.086195 4.220967 0.000000 6.143144 5.081624 2.813988 2.323963 0.000000 6.484785 4.970426 2.330942 3.611720 1.395343 0.000000 2.974767 3.784286 5.589499 2.502731 4.228039 5.127335 0.000000 4.421124 4.906131 5.226360 1.383620 3.599900 4.775605 1.458359 0.000000 2.453060 2.441474 4.917905 2.860878 3.742239 4.296371 1.451605 2.467963 0.000000 4.894605 4.212812 3.386335 1.346162 1.406502 2.442907 2.822935 2.342340 2.446445 0.000000 3.684872 2.783048 3.797192 2.442615 2.475700 2.900376 2.464509 2.783427 1.400502 1.429998 0.000000 2.847818 4.447793 6.895758 3.772298 5.653729 6.553614 1.433358 2.478828 2.570294 4.251024 3.816103 0.000000 5.383416 6.221489 6.304078 2.398844 4.720214 6.000182 2.499552 1.431813 3.789447 3.630490 4.214765 2.841549 0.000000 4.179647 5.841791 7.707721 4.219179 6.387429 7.453499 2.463413 2.837441 3.829425 5.040190 4.923663 1.398534 2.444824 0.000000 5.292347 6.611053 7.453643 3.686329 5.999873 7.220832 2.866575 2.456058 4.314464 4.796225 5.090498 2.458844 1.395186 1.428917 0.000000 1.400599 1.256705 5.711179 4.351705 4.901659 5.129610 2.639697 3.904988 1.500000 3.766249 2.427840 3.193239 5.129382 4.588951 5.405100 0.000000 6.868777 5.296841 1.259221 4.376082 2.451330 1.406575 5.734233 5.460393 4.859233 3.279175 3.561492 7.111334 6.664255 8.033607 7.843723 5.547523 0.000000 7.635642 5.749906 2.460081 5.815481 3.781606 2.461206 6.961811 6.852817 5.899196 4.622219 4.629227 8.309124 8.115339 9.337734 9.256714 6.291686 1.523930 0.000000 3.962133 2.391632 3.660113 3.422154 2.743606 2.613491 3.454619 3.875292 2.156659 2.202537 1.092199 4.717136 5.306278 5.913986 6.165525 2.570631 3.163495 3.930070 0.000000 2.102026 4.108269 7.410207 4.669901 6.328168 7.071124 2.180145 3.467296 2.821606 4.928889 4.205161 1.090073 3.931593 2.162986 3.447256 2.889596 7.570814 8.641163 4.934742 0.000000 6.416826 7.069182 6.369693 2.570479 4.741942 6.095755 3.473386 2.163153 4.630645 3.913912 4.796390 3.934928 1.093895 3.452839 2.183503 6.048694 6.769630 8.264749 5.861756 5.024991 0.000000 4.586898 6.511124 8.725338 5.314361 7.474661 8.516879 3.452344 3.932945 4.724618 6.117053 5.912403 2.160205 3.432571 1.095525 2.188675 5.260333 9.071244 10.348295 6.858592 2.487117 4.358109 0.000000 6.292391 7.697252 8.325772 4.562019 6.884250 8.154469 3.962012 3.450596 5.409905 5.759763 6.154794 3.445326 2.164219 2.191416 1.095530 6.482554 8.771897 10.217417 7.236677 4.344647 2.528329 2.516676 0.000000 6.943267 6.043551 2.980887 2.445986 1.025216 2.075282 4.735125 3.824943 4.502486 2.060908 3.354324 6.114140 4.701676 6.660632 6.062103 5.770561 2.872155 4.250572 3.735204 6.899583 4.491498 7.755729 6.835060 0.000000 6.795944 5.100305 3.244316 4.264197 2.069975 1.022586 5.654804 5.389359 4.725505 3.071303 3.344601 7.064567 6.634042 8.014355 7.832597 5.411661 2.121322 2.607555 2.871826 7.521494 6.747322 9.064309 8.778249 2.754144 0.000000 7.810668 5.784623 3.369565 6.114081 3.953087 2.558553 7.239469 7.167291 6.107400 4.857424 4.804334 8.600569 8.466183 9.668928 9.614252 6.430035 2.211666 1.103746 4.002735 8.903520 8.627427 10.682588 10.593422 4.506560 2.252498 0.000000 7.283237 5.349818 2.794244 6.208079 4.416814 3.171634 6.993231 7.084854 5.835441 4.989030 4.715023 8.255811 8.391758 9.362982 9.428516 6.001752 2.150610 1.103577 3.916689 8.467174 8.658066 10.320134 10.422842 4.992019 3.366452 1.793806 0.000000 8.651707 6.819042 2.764502 6.504953 4.442426 3.209255 7.843200 7.612699 6.866240 5.413806 5.589344 9.197586 8.796387 10.158749 9.983407 7.325501 2.153449 1.103053 4.972880 9.580075 8.844224 11.181437 10.897834 4.698580 3.392163 1.796468 1.778314 0.000000 0.996155 2.343634 7.464943 6.117026 6.854096 7.040247 3.960725 5.398479 3.291899 5.685465 4.378879 3.803269 6.379501 5.093022 6.259187 1.953836 7.356679 7.958803 4.446210 2.953270 7.411488 5.393419 7.238488 7.708807 7.277579 8.089964 7.501971 8.991225 0.000000 0.6456299 0.2676675 0.2014461 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7517 LenP2D= 24826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.65D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -852.332262592449 -852.118906246315 0.213356346134 -852.592833402844 -0.473927156529 -852.603268214843 -0.010434811998 -852.695787297224 -0.092519082381 -852.711654972403 -0.015867675179 -852.715026477599 -0.003371505196 -852.715274945960 -0.000248468361 -852.715314445569 -0.000039499609 -852.715305768718 0.000008676851 -852.715302922433 0.000002846285 -852.715306425569 -0.000003503137 -852.715306409058 0.000000016511 -852.715306444469 -0.000000035410 -852.715306447160 -0.000000002691 -852.715306447295 -0.000000000135 -852.715306447321 -0.000000000026 -852.715306447319 0.000000000002 -852.715306447 18 8.501047699655e+02 -4.491312192847e+03 1.538775398591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523216. IVT= 143848 IEndB= 143848 NGot= 2818572288 MDV= 2608231685 LenX= 2608231685 LenY= 2608190440 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.83898763e-01 1.23997849e+00 -4.52737172e-01 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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.006755403 -0.004492292 0.027521587 0.007814693 0.020125567 -0.024948629 0.012022662 -0.036639363 0.025114225 -0.039106647 -0.011098196 -0.009683320 0.044970054 -0.010493933 -0.009025861 -0.005735532 -0.004029749 -0.001881630 0.013989830 0.018324092 0.003891798 -0.000067391 0.000628573 -0.002096720 -0.023386315 -0.002331536 -0.001367088 -0.021928184 -0.048016677 -0.002145984 0.016192479 0.039485049 0.003245122 0.019988183 0.002845463 0.004649362 0.024177735 -0.029135804 0.003715251 0.007500251 0.024797566 0.002551848 -0.010194968 -0.023884477 -0.002929412 0.006170736 0.000110643 -0.001428955 -0.024064324 0.039179664 -0.010666594 -0.006904385 0.002490633 -0.005274219 -0.004807112 0.000544192 0.000583722 -0.001962302 0.006753567 -0.000342685 -0.005003689 -0.002771247 -0.001138746 0.005919037 0.002333635 0.001250687 0.003601966 -0.005117524 0.000561300 -0.000352903 -0.009282531 0.001726504 -0.008997530 0.004825283 -0.003564988 -0.002890803 0.005779571 -0.005803219 0.000213311 0.006449260 0.004313376 -0.002877206 -0.000284498 0.003520716 0.002473755 0.012905070 -0.000347449 0.048016677 0.015193032 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -852.748287724865 -852.748338737217 -0.000051012352 -852.748367071897 -0.000028334680 -852.748365760828 0.000001311069 -852.748367402484 -0.000001641656 -852.748367386016 0.000000016468 -852.748367409534 -0.000000023519 -852.748367410964 -0.000000001430 -852.748367411150 -0.000000000186 -852.748367411224 -0.000000000075 -852.748367411218 0.000000000006 -852.748367411 11 8.488008620290e+02 -4.457283069512e+03 1.522861184780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523216. IVT= 143848 IEndB= 143848 NGot= 2818572288 MDV= 2608231685 LenX= 2608231685 LenY= 2608190440 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823334 -18.774669 -18.747884 -14.072639 -14.059222 -14.001775 -10.051295 -10.019021 -9.988926 -9.951457 -9.950214 -9.932680 -9.928064 -9.915970 -9.912927 -9.910329 -9.906595 -9.906093 -1.029095 -0.976643 -0.944801 -0.928870 -0.877562 -0.790674 -0.764772 -0.754120 -0.692843 -0.678653 -0.667102 -0.634853 -0.589028 -0.577046 -0.562398 -0.542648 -0.519668 -0.501445 -0.483565 -0.469215 -0.440492 -0.425978 -0.418684 -0.413480 -0.411915 -0.408109 -0.404917 -0.386661 -0.379755 -0.376249 -0.371556 -0.356140 -0.352899 -0.331964 -0.324930 -0.319962 -0.307321 -0.291704 -0.278418 -0.264437 -0.246858 -0.245972 -0.222262 -0.219848 -0.217504 -0.197481 -0.114127 -0.050461 -0.044296 -0.038921 0.001532 0.030127 0.037276 0.046208 0.071891 0.100775 0.106115 0.109696 0.117912 0.129249 0.133352 0.137433 0.142304 0.144345 0.151045 0.158664 0.168317 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22.776530 31.413396 31.494663 31.562431 41.456007 41.531449 41.539372 29.115847 29.117087 29.117463 22.047299 22.046885 22.045288 15.956564 15.958838 15.955538 15.954012 15.954056 15.953540 15.952549 15.955304 15.955696 15.955424 15.953871 15.954048 2.504735 2.232783 2.846516 2.344385 1.913510 1.756085 1.837848 1.617460 1.624721 1.630364 1.679344 1.753091 1.719091 1.600403 1.640988 1.632115 1.558095 1.630696 1.349947 1.509180 1.554740 2.280135 1.441888 1.462127 1.452422 1.425214 1.350205 1.468353 1.238995 1.312556 1.400920 2.134394 2.050293 1.401910 1.272730 1.511230 1.599467 2.002307 1.690722 1.408101 2.084738 2.400061 1.633944 1.831576 2.044968 1.615769 1.796158 1.638524 1.638205 2.132613 1.976319 1.594892 1.590951 1.763714 1.725127 1.528398 1.300271 1.831336 1.760226 1.815684 1.319532 1.460950 1.346456 1.855938 1.400156 1.268802 1.704105 1.417230 1.504334 1.484199 1.606404 2.085071 1.424765 2.041667 1.546915 1.280423 1.411397 1.174918 1.300209 1.300135 1.274017 1.849557 1.493024 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1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13237 0.85936 0.95308 0.89565 1.13292 1.06490 1.24796 0.36922 0.29265 0.49891 1.13254 0.85916 0.97548 0.86001 1.14043 1.19162 1.04213 0.32996 0.33812 0.38235 1.13254 0.85917 0.97719 0.85047 1.20288 1.07351 1.09847 0.40135 0.34814 0.28106 1.15968 0.83036 0.87954 0.75793 0.92736 1.13539 0.88144 -0.06269 0.27610 0.27894 1.15913 0.83116 0.82029 0.74777 0.88285 0.95696 1.25323 0.08269 0.14161 0.45951 1.15919 0.83121 0.82690 0.69852 0.98186 1.10592 0.99978 0.24546 0.35674 0.17743 1.17432 0.81378 0.74918 0.48038 0.91529 0.89625 0.79771 -0.11976 -0.17121 0.19156 1.17439 0.81381 0.76450 0.41105 0.86843 0.92466 0.78143 0.04850 0.05192 0.21743 1.17436 0.81386 0.75279 0.46512 0.92955 0.87645 0.79412 -0.13104 -0.10165 0.21927 1.17440 0.81407 0.77972 0.26213 0.84515 0.92003 0.79062 -0.08838 0.17748 0.17728 1.17431 0.81396 0.75063 0.56695 0.93895 0.92120 0.77088 0.12469 0.12184 0.21786 1.17437 0.81398 0.75329 0.57162 0.89395 0.96852 0.75556 0.03041 0.16031 0.22715 1.17438 0.81402 0.75472 0.54509 0.91180 0.93567 0.76649 0.01812 0.18369 0.22145 1.17440 0.81411 0.75300 0.54445 0.93264 0.90938 0.76372 0.15780 -0.03521 0.24390 1.17442 0.81413 0.75641 0.54396 0.92469 0.92337 0.75385 0.06194 0.04762 0.22782 1.17464 0.81378 0.80406 0.25930 0.78347 0.92113 0.73049 0.08042 0.14369 0.16580 1.17463 0.81419 0.80092 0.22174 0.84286 0.79041 0.82437 0.10273 0.13272 0.04276 1.17418 0.81435 0.72717 0.70884 0.89162 0.91303 0.93635 0.17460 0.20361 0.21660 0.50670 0.21398 0.51084 0.18987 0.51262 0.22286 0.51573 0.25560 0.51556 0.25242 0.48617 0.18706 0.49226 0.18610 0.51007 0.27396 0.50246 0.23309 0.50311 0.23791 0.46929 0.14081 Mulliken charges: 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 O O O N N N C C C C C C C C C C C C H H H H H H H H H H H -0.447005 -0.251783 -0.224779 -0.064052 -0.335192 -0.383009 0.272501 -0.056122 0.207162 0.147500 -0.401273 -0.349169 -0.325436 -0.258195 -0.228220 0.123207 0.252680 -0.760364 0.279327 0.299291 0.264523 0.228676 0.232021 0.326769 0.321643 0.215966 0.264452 0.258985 0.389896 0.00000 -2.41796873e-01 6.54741647e-01 -9.57335243e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6146 1.6642 -2.4333 3.0113 -77.9022 -98.8935 -108.5632 -0.5406 14.5616 4.7676 17.2175 -3.7739 -13.4436 -0.5406 14.5616 4.7676 -35.6276 -11.1278 -26.9861 51.4019 13.2110 -33.3671 3.9773 7.1833 6.5424 -7.2247 -4039.9960 -1588.0124 -324.3336 -71.8282 100.0336 229.0684 19.1993 -54.2487 -47.7861 -970.6229 -894.0874 -351.9612 19.4956 6.6886 14.7923 0 -852.7483674 5.435E-9 1.657E-5 12.8007581,-2.8057731,-9.994985,-0.4019149,10.8261806,3.5446274 C01 [X(C12H11N3O3)] -0.2417969 0.6547416 -0.9573352 @ 0.000013642 0.000007795 0.000005094 0.000014324 -0.000006561 0.000004619 -0.000006874 0.000014107 -0.000024971 -0.000005240 -0.000004081 0.000003052 0.000003270 0.000043280 0.000062881 0.000039051 -0.000040218 -0.000048328 -0.000004359 -0.000012932 0.000014206 0.000013110 -0.000001378 -0.000007017 0.000012439 0.000001181 -0.000009711 -0.000031016 -0.000022883 -0.000023303 0.000004555 0.000014631 -0.000008142 -0.000005634 0.000007387 -0.000009763 -0.000013401 0.000005883 -0.000000033 0.000006780 -0.000006695 0.000004609 0.000004248 0.000010131 -0.000001720 -0.000041720 0.000004761 0.000020259 0.000004398 -0.000024815 0.000045595 -0.000002765 0.000017355 0.000002153 -0.000003361 -0.000002076 0.000010120 -0.000000059 -0.000001650 0.000006589 0.000005369 -0.000000319 -0.000003465 0.000000238 0.000001867 -0.000002707 -0.000000904 -0.000001898 -0.000001746 0.000005654 0.000004527 -0.000037473 -0.000006723 0.000008115 -0.000001421 -0.000001286 -0.000004345 -0.000003247 -0.000002293 -0.000005114 -0.000003039 -0.000000198 -0.000006995 -0.000004619 -0.000001243 0.000000941 0.000011529 234.1466999999999 AuxInfo=1/0/N:18,14,15,12,13,11,17,7,9,8,10,16,4,6,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,18.1/rA:29OO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;;s4s7;s7;s4s5;s9s10;s7;s8;s12;s13s14;s1s2s9;s3s6;s17;s11;s12;s13;s14;s15;s5;s6;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000151299 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H11N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.1466999999999 0 1 AuxInfo=1/0/N:18,14,15,12,13,11,17,7,9,8,10,16,4,6,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,18.1/rA:29OO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;;s4s7;s7;s4s5;s9s10;s7;s8;s12;s13s14;s1s2s9;s3s6;s17;s11;s12;s13;s14;s15;s5;s6;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5761.inp" -scrdir="/scratch/" chk=000151299-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000151299 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 1 1 1 1 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 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| 0.000075 0.000025 0.051889 0.014293 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.989346e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1232.8726573753 202 476 202 64 64 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 29 29 29 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 0 0 0 0 0 0 0 0 234.1466999999999 AuxInfo=1/0/N:18,14,15,12,13,11,17,7,9,8,10,16,4,6,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,18.1/rA:29OO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;;s4s7;s7;s4s5;s9s10;s7;s8;s12;s13s14;s1s2s9;s3s6;s17;s11;s12;s13;s14;s15;s5;s6;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.303788 0.000000 6.912775 5.650061 0.000000 5.205792 5.086195 4.220967 0.000000 6.143143 5.081624 2.813988 2.323964 0.000000 6.484785 4.970426 2.330942 3.611720 1.395343 0.000000 2.974766 3.784286 5.589499 2.502732 4.228040 5.127335 0.000000 4.421124 4.906131 5.226360 1.383620 3.599901 4.775605 1.458360 0.000000 2.453060 2.441474 4.917906 2.860879 3.742239 4.296371 1.451605 2.467963 0.000000 4.894605 4.212812 3.386335 1.346163 1.406502 2.442907 2.822935 2.342340 2.446444 0.000000 3.684872 2.783048 3.797191 2.442615 2.475699 2.900376 2.464510 2.783427 1.400502 1.429997 0.000000 2.847819 4.447793 6.895758 3.772298 5.653730 6.553614 1.433358 2.478828 2.570294 4.251024 3.816104 0.000000 5.383417 6.221489 6.304078 2.398844 4.720215 6.000183 2.499553 1.431813 3.789448 3.630491 4.214766 2.841549 0.000000 4.179647 5.841791 7.707720 4.219178 6.387428 7.453498 2.463413 2.837440 3.829425 5.040189 4.923663 1.398533 2.444824 0.000000 5.292346 6.611053 7.453642 3.686329 5.999873 7.220832 2.866575 2.456057 4.314464 4.796225 5.090498 2.458844 1.395185 1.428917 0.000000 1.400599 1.256705 5.711178 4.351705 4.901659 5.129609 2.639697 3.904987 1.499999 3.766248 2.427840 3.193240 5.129383 4.588950 5.405099 0.000000 6.868776 5.296842 1.259222 4.376082 2.451329 1.406575 5.734233 5.460393 4.859233 3.279175 3.561492 7.111334 6.664255 8.033606 7.843722 5.547523 0.000000 7.635641 5.749906 2.460081 5.815481 3.781605 2.461206 6.961811 6.852817 5.899196 4.622219 4.629227 8.309124 8.115340 9.337733 9.256714 6.291686 1.523930 0.000000 3.962132 2.391632 3.660113 3.422154 2.743605 2.613491 3.454619 3.875292 2.156659 2.202537 1.092198 4.717136 5.306278 5.913985 6.165524 2.570630 3.163495 3.930070 0.000000 2.102026 4.108268 7.410207 4.669901 6.328168 7.071124 2.180145 3.467296 2.821606 4.928888 4.205161 1.090073 3.931593 2.162986 3.447255 2.889596 7.570813 8.641163 4.934741 0.000000 6.416827 7.069183 6.369693 2.570478 4.741942 6.095755 3.473387 2.163154 4.630646 3.913913 4.796391 3.934928 1.093895 3.452839 2.183504 6.048694 6.769630 8.264749 5.861756 5.024992 0.000000 4.586899 6.511125 8.725339 5.314361 7.474662 8.516879 3.452344 3.932945 4.724618 6.117053 5.912403 2.160205 3.432571 1.095526 2.188675 5.260333 9.071245 10.348296 6.858592 2.487118 4.358110 0.000000 6.292391 7.697251 8.325772 4.562019 6.884250 8.154469 3.962012 3.450596 5.409905 5.759763 6.154794 3.445326 2.164218 2.191416 1.095531 6.482554 8.771897 10.217416 7.236677 4.344647 2.528330 2.516676 0.000000 6.943266 6.043551 2.980887 2.445986 1.025217 2.075282 4.735125 3.824942 4.502486 2.060908 3.354324 6.114140 4.701676 6.660632 6.062103 5.770560 2.872155 4.250572 3.735204 6.899583 4.491497 7.755730 6.835060 0.000000 6.795943 5.100305 3.244316 4.264197 2.069975 1.022586 5.654804 5.389359 4.725505 3.071303 3.344600 7.064567 6.634043 8.014354 7.832596 5.411660 2.121322 2.607556 2.871827 7.521493 6.747322 9.064309 8.778248 2.754144 0.000000 7.810668 5.784623 3.369565 6.114081 3.953086 2.558552 7.239469 7.167291 6.107400 4.857424 4.804333 8.600569 8.466184 9.668927 9.614251 6.430034 2.211665 1.103746 4.002735 8.903520 8.627427 10.682588 10.593422 4.506560 2.252499 0.000000 7.283237 5.349819 2.794245 6.208079 4.416814 3.171634 6.993232 7.084854 5.835442 4.989030 4.715022 8.255811 8.391759 9.362982 9.428515 6.001751 2.150610 1.103577 3.916689 8.467174 8.658066 10.320135 10.422842 4.992019 3.366452 1.793806 0.000000 8.651706 6.819042 2.764502 6.504953 4.442426 3.209255 7.843200 7.612699 6.866240 5.413806 5.589343 9.197586 8.796388 10.158748 9.983406 7.325500 2.153449 1.103053 4.972880 9.580074 8.844224 11.181437 10.897833 4.698580 3.392163 1.796468 1.778313 0.000000 0.996155 2.343634 7.464943 6.117027 6.854096 7.040248 3.960725 5.398480 3.291899 5.685465 4.378880 3.803269 6.379502 5.093022 6.259186 1.953837 7.356679 7.958803 4.446210 2.953270 7.411489 5.393419 7.238488 7.708807 7.277579 8.089965 7.501971 8.991225 0.000000 C12H11N3O3 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 0 0 0 0 0 0 0 0 234.1466999999999 AuxInfo=1/0/N:18,14,15,12,13,11,17,7,9,8,10,16,4,6,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,18.1/rA:29OO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;;s4s7;s7;s4s5;s9s10;s7;s8;s12;s13s14;s1s2s9;s3s6;s17;s11;s12;s13;s14;s15;s5;s6;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6456299 0.2676676 0.2014461 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= 8515 NPrTT= 44367 LenC2= 7517 LenP2D= 24826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.65D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -852.380263031475 -852.126573070879 0.253689960597 -852.632072536099 -0.505499465220 -852.705319897354 -0.073247361255 -852.739614377016 -0.034294479662 -852.746347516629 -0.006733139613 -852.748169036262 -0.001821519633 -852.748277723303 -0.000108687041 -852.748300032180 -0.000022308877 -852.748302878003 -0.000002845823 -852.748331138415 -0.000028260412 -852.748330552644 0.000000585771 -852.748331384894 -0.000000832250 -852.748331400303 -0.000000015409 -852.748331428821 -0.000000028518 -852.748331430334 -0.000000001513 -852.748331430458 -0.000000000124 -852.748331430495 -0.000000000037 -852.748331430502 -0.000000000007 -852.748331431 19 8.488011710090e+02 -4.457283957361e+03 1.522861797546e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523548. IVT= 144180 IEndB= 144180 NGot= 2818572288 MDV= 2608231353 LenX= 2608231353 LenY= 2608190108 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388129. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.81D-15 1.11D-09 XBig12= 7.43D+02 1.31D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.81D-15 1.11D-09 XBig12= 2.06D+02 2.12D+00. 87 vectors produced by pass 2 Test12= 9.81D-15 1.11D-09 XBig12= 1.08D+00 9.82D-02. 87 vectors produced by pass 3 Test12= 9.81D-15 1.11D-09 XBig12= 5.15D-04 2.07D-03. 72 vectors produced by pass 4 Test12= 9.81D-15 1.11D-09 XBig12= 9.78D-08 2.77D-05. 16 vectors produced by pass 5 Test12= 9.81D-15 1.11D-09 XBig12= 1.23D-11 3.90D-07. 2 vectors produced by pass 6 Test12= 9.81D-15 1.11D-09 XBig12= 1.96D-15 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 438 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.344 -21.101 177.728 20.095 -0.587 87.891 508.121 -53.919 375.451 71.641 -7.397 166.280 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1348.500S 2017-08-30T13:20:29.000+02:00 -18.82333 -18.77467 -18.74789 -14.07263 -14.05921 -14.00176 -10.05129 -10.01902 -9.98891 -9.95145 -9.95020 -9.93267 -9.92805 -9.91597 -9.91291 -9.91032 -9.90658 -9.90608 -1.02909 -0.97664 -0.94480 -0.92887 -0.87755 -0.79067 -0.76477 -0.75412 -0.69284 -0.67865 -0.66710 -0.63485 -0.58902 -0.57704 -0.56239 -0.54264 -0.51966 -0.50144 -0.48356 -0.46921 -0.44049 -0.42598 -0.41868 -0.41348 -0.41191 -0.40810 -0.40491 -0.38666 -0.37975 -0.37625 -0.37155 -0.35614 -0.35290 -0.33196 -0.32492 -0.31996 -0.30731 -0.29170 -0.27841 -0.26443 -0.24686 -0.24597 -0.22226 -0.21984 -0.21750 -0.19748 -0.11412 -0.05046 -0.04429 -0.03892 0.00154 0.03013 0.03728 0.04621 0.07190 0.10078 0.10614 0.10971 0.11792 0.12926 0.13336 0.13744 0.14231 0.14436 0.15105 0.15867 0.16834 0.17296 0.19219 0.19380 0.20426 0.21258 0.22080 0.23422 0.23845 0.24306 0.25045 0.25508 0.26290 0.27314 0.27776 0.29116 0.29240 0.29993 0.30813 0.32064 0.33205 0.33857 0.34042 0.34926 0.35739 0.36161 0.36935 0.37258 0.37896 0.39227 0.39591 0.39823 0.40419 0.41558 0.42167 0.42398 0.43669 0.45091 0.46582 0.46885 0.47298 0.48527 0.49049 0.50174 0.54939 0.55523 0.55987 0.56927 0.58828 0.58962 0.59512 0.61660 0.62591 0.62779 0.63794 0.64792 0.66108 0.67347 0.68936 0.69703 0.73311 0.73845 0.77426 0.77699 0.78774 0.79034 0.80194 0.80924 0.82470 0.84403 0.85643 0.87368 0.91041 0.92798 0.93938 0.94231 0.95969 0.99416 1.01181 1.02338 1.04526 1.06120 1.07415 1.08408 1.09529 1.10614 1.15944 1.19070 1.20091 1.21181 1.25634 1.32400 1.35485 1.39555 1.42430 1.47616 1.52138 1.59360 1.66953 1.73797 22.25569 22.37641 22.46791 22.49162 22.55801 22.57800 22.59380 22.61591 22.68125 22.69142 22.74444 22.77654 31.41340 31.49467 31.56244 41.45601 41.53145 41.53937 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 22 23 24 25 26 27 28 29 O O O N N N C C C C C C C C C C C C H H H H H H H H H H H -0.447024 -0.251793 -0.224771 -0.064221 -0.335213 -0.382998 0.272572 -0.055949 0.207262 0.147658 -0.401415 -0.349318 -0.325449 -0.258135 -0.228259 0.123154 0.252678 -0.760393 0.279353 0.299320 0.264549 0.228640 0.232026 0.326767 0.321636 0.215970 0.264457 0.258995 0.389901 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 15 16 17 18 O O O N N N C C C C C C C C C C C C -0.057123 -0.251793 -0.224771 -0.064221 -0.008446 -0.061362 0.272572 -0.055949 0.207262 0.147658 -0.122063 -0.049998 -0.060900 -0.029495 0.003767 0.123154 0.252678 -0.020972 0.00000 -2.91769685e-01 5.79776208e-01 -9.91327777e-01 2.53344336e+02 -2.11012322e+01 1.77728200e+02 2.00953384e+01 -5.87213144e-01 8.78910810e+01 -8.0087 -3.3766 -0.0006 0.0003 0.0006 3.4081 29.0422 30.0421 33.6424 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.0327 29.9390 33.6271 66.6152 82.9653 86.4257 126.7530 177.8135 190.0489 223.6739 262.1098 293.3826 316.2158 340.0760 367.5793 410.1210 442.7597 458.3722 481.0899 498.4539 525.9239 545.1849 575.5860 583.5462 602.4546 621.6124 632.2500 659.7926 678.7255 696.1383 733.9827 769.2999 781.2028 789.2136 841.4705 886.7823 905.2455 931.2527 934.2340 976.9695 977.7884 987.7807 1000.5735 1030.0843 1039.7395 1074.3518 1124.6071 1163.9654 1173.7027 1191.7839 1247.9450 1259.3771 1295.4962 1311.7897 1336.7602 1378.0916 1387.2346 1390.2563 1410.3163 1441.5081 1446.9547 1451.1369 1468.5077 1483.8549 1515.3279 1553.3434 1590.6026 1619.9908 1622.9652 1646.8787 2999.2262 3100.0432 3105.0210 3133.5067 3151.5945 3171.5983 3179.9100 3204.1414 3501.3931 3507.6727 3519.1873 8.9355 5.3831 6.3386 3.1404 1.3447 3.2511 6.2595 5.6816 4.4245 5.4059 5.1249 4.8313 4.0256 7.0609 7.7369 3.4521 4.1349 3.9377 1.7008 2.8793 2.5008 3.3294 5.9022 3.2672 5.3035 1.6750 1.4185 4.6638 3.9236 4.5310 4.4601 4.7705 1.6363 2.8888 6.5555 1.5485 3.9477 1.5227 6.8601 1.3604 2.1136 4.0992 1.3198 2.0854 1.6496 2.6815 1.8173 1.5789 1.6002 1.6851 1.8340 2.4606 2.0501 2.6437 4.0164 4.5237 1.2349 4.0187 2.6801 2.1799 1.2557 1.1935 1.1016 2.7031 3.5502 5.8538 7.5084 6.3329 8.2910 7.4173 1.0360 1.0999 1.0990 1.0865 1.0920 1.0981 1.0915 1.0935 1.0772 1.0637 1.0788 0.0044 0.0028 0.0042 0.0082 0.0055 0.0143 0.0593 0.1058 0.0942 0.1593 0.2074 0.2450 0.2372 0.4811 0.6159 0.3421 0.4776 0.4874 0.2319 0.4215 0.4075 0.5830 1.1521 0.6555 1.1341 0.3813 0.3341 1.1962 1.0649 1.2937 1.4157 1.6634 0.5884 1.0601 2.7348 0.7175 1.9060 0.7780 3.5277 0.7650 1.1906 2.3565 0.7785 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