Gaussian 09 GINC-KIMIK2020 CBGUSER 000226304 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.16809999999987 0 1 AuxInfo=1/0/N:20,16,15,17,19,14,9,8,18,12,13,11,10,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,9.3,10.2,11.3,12.3,13.3,15.1,16.2,18.1,19.1/rA:37OO1O1NN2N1CCCC3C3C2C3C3CCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s8;s1s2s7;s5s9;s6s7;s3s4;s11;s1;s13;s14;s5;s17s18;s15;s8;s8;s9;s9;s4;s14;s15;s15;s16;s16;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25929.inp" -scrdir="/scratch/" chk=000226304.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000226304 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 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 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 0 0 1 1 1 1 1 1 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 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 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 11 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 20 10 15 10 13 7 13 25 11 18 12 8 10 12 9 21 22 11 23 24 14 16 17 26 20 27 28 29 30 31 19 32 19 33 34 35 36 37 1.3642 1.4315 1.2275 1.2282 1.4464 1.3837 1.0163 1.3448 1.352 1.1607 1.546 1.5328 1.4777 1.5371 1.0974 1.1004 1.5085 1.0965 1.0969 1.3779 1.5052 1.3905 1.0843 1.5138 1.0957 1.0957 1.0935 1.0934 1.0938 1.3906 1.0858 1.3855 1.0849 1.084 1.095 1.095 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|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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 10 7 7 13 11 4 4 4 8 8 10 7 7 7 9 9 21 8 8 8 11 11 23 1 1 2 5 5 9 3 3 4 11 11 17 1 1 1 20 20 27 13 13 13 29 29 30 14 14 19 5 5 19 17 17 18 15 15 15 35 35 36 1 4 4 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 15 13 25 25 18 8 10 12 10 12 12 9 21 22 21 22 22 11 23 24 23 24 24 2 7 7 9 14 14 4 16 16 17 26 26 20 27 28 27 28 28 29 30 31 30 31 31 19 32 32 19 33 33 18 34 34 35 36 37 36 37 37 115.7798 123.1178 118.253 118.6291 115.7675 110.3361 111.0383 108.1972 109.342 109.4816 108.4038 114.088 111.0573 109.2112 109.2325 108.2064 104.5752 111.4518 111.1117 110.0969 109.2683 108.5528 106.1902 124.8715 111.9839 123.1166 116.024 125.2274 118.7485 125.948 121.8438 112.1995 117.3253 122.2428 120.4317 109.0044 109.4408 109.4603 109.7427 109.7466 109.4314 109.7003 109.5372 110.1833 109.1998 108.6896 109.5105 119.735 120.1381 120.1269 124.0312 115.1736 120.7953 117.9136 121.0028 121.0836 110.5943 110.5919 110.9689 106.8529 108.8576 108.861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 6 6 12 12 7 7 3 3 -1 -2 179.9828 estimate D2E/DX2|estimate D2E/DX2 179.9173 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 15 15 10 10 10 13 13 13 25 25 25 7 7 25 25 18 18 11 11 4 4 4 10 10 10 12 12 12 4 4 8 8 12 12 7 7 7 21 21 21 22 22 22 8 8 23 23 24 24 5 5 9 9 3 3 3 4 4 4 11 11 26 26 1 1 1 27 27 27 28 28 28 14 14 32 32 5 5 33 33 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 10 10 15 15 15 7 7 7 7 7 7 13 13 13 13 11 11 18 18 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 2 7 20 27 28 8 10 12 8 10 12 3 16 3 16 9 14 19 33 9 21 22 9 21 22 9 21 22 1 2 1 2 1 2 11 23 24 11 23 24 11 23 24 5 14 5 14 5 14 17 26 17 26 29 30 31 29 30 31 19 32 19 32 35 36 37 35 36 37 35 36 37 18 34 18 34 17 34 17 34 0.0027 178.1252 179.997 59.9683 -59.9577 59.7516 -178.8487 -59.9995 -120.3327 1.067 119.9162 0.0017 178.9367 -179.9138 -0.9787 -179.9931 -0.0128 -0.0067 -179.9878 58.9462 -65.0245 -179.8414 -63.4556 172.5737 57.7568 177.9183 53.9476 -60.8693 0.5584 178.7193 122.539 -59.3001 -118.1665 59.9944 -177.6017 -55.476 61.8811 -52.6554 69.4703 -173.1726 60.6305 -177.2439 -59.8867 -90.0071 90.0113 146.8094 -33.1722 31.4125 -148.5691 0.0235 179.8574 -179.9968 -0.1628 -10.3479 109.5004 -129.9683 170.667 -69.4847 51.0466 -0.0146 179.9479 -179.8518 0.1107 59.0907 -59.0751 -179.9936 178.9328 60.7671 -60.1514 -60.7777 -178.9435 60.138 -0.0025 179.9906 -179.965 0.0281 0.014 -179.9791 179.9941 0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 222 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10498 LenP2D= 33433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.46D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00107 0.00174 0.00320 0.00507 0.00590 0.00782 0.01316 0.01496 0.01824 0.01929 0.02210 0.02215 0.02239 0.02247 0.02299 0.02357 0.02391 0.02418 0.03635 0.03746 0.04214 0.04327 0.04556 0.04944 0.05484 0.05537 0.05570 0.05665 0.05865 0.05868 0.06770 0.06962 0.07568 0.08038 0.08353 0.09138 0.10100 0.10908 0.12301 0.12798 0.13649 0.15581 0.15809 0.15996 0.15999 0.16003 0.16010 0.16023 0.16038 0.16093 0.16211 0.16378 0.19769 0.20316 0.21645 0.21867 0.22033 0.22391 0.22551 0.23616 0.24087 0.24234 0.25014 0.25528 0.26061 0.26880 0.27201 0.28356 0.29420 0.30391 0.31426 0.31800 0.33069 0.33729 0.34031 0.34065 0.34155 0.34189 0.34221 0.34243 0.34331 0.34381 0.34443 0.34466 0.34752 0.35204 0.35373 0.35441 0.35517 0.35852 0.39679 0.41606 0.44133 0.44885 0.45572 0.47021 0.47866 0.49583 0.50382 0.54587 0.55226 0.85512 0.90635 1.25465 RFO step: Lambda=-4.38382172D-09. 1 2 3 0.00270248 0.00000383 0.00000000 0.00000220 0.00000005 0.00000005 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 R31 R32 R33 R34 R35 R36 R37 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.62462 2.84422 2.35055 2.39492 2.79337 2.62588 1.93394 2.58884 2.58285 2.25293 2.96444 2.95630 2.82468 2.92591 2.07971 2.08610 2.87242 2.09113 2.08684 2.68569 2.88394 2.66527 2.07169 2.87817 2.08642 2.08637 2.08405 2.08668 2.08516 2.67435 2.06993 2.66883 2.07186 2.06860 2.08489 2.08505 2.08807 2.02777 2.17231 2.01002 2.09652 2.05814 1.98742 1.91200 1.91678 1.89333 1.89694 1.85237 1.97044 1.86723 1.87317 1.92469 1.92487 1.90103 1.94161 1.90553 1.93484 1.90792 1.88212 1.89093 2.17013 1.95180 2.16120 2.04155 2.13255 2.10908 2.14879 2.13262 2.00177 2.07961 2.09012 2.11346 1.86770 1.87704 1.87528 1.97197 1.97177 1.89517 1.90343 1.89874 1.98468 1.87154 1.90407 1.89811 2.07639 2.10155 2.10524 2.15562 2.01849 2.10907 2.06405 2.11853 2.10061 1.94033 1.94141 1.90813 1.89898 1.88682 1.88660 3.13889 3.14073 -0.01074 3.11959 -3.13458 1.02505 -1.01223 0.89830 3.02177 -1.23341 -2.34352 -0.22006 1.80795 -0.06799 3.07028 -3.10468 0.03359 3.13912 0.00157 -0.00077 -3.14121 0.92895 -1.19146 3.05367 -1.20482 2.95795 0.91990 3.07156 0.95115 -1.08690 0.16419 -2.98859 2.34326 -0.80953 -1.90423 1.22617 -2.92251 -0.81538 1.26645 -0.83493 1.27220 -2.92915 1.26538 -2.91067 -0.82884 -1.99887 1.13874 2.17859 -0.96698 0.12632 -3.01925 -0.00194 3.13980 -3.13934 0.00240 -0.89616 1.13983 -3.02529 2.24873 -1.99847 0.11959 0.00145 -3.13943 -3.14029 0.00202 1.05370 -1.06551 3.13549 3.11634 0.99712 -1.08506 -1.00665 -3.12587 1.07514 -0.00069 3.14098 3.14018 -0.00133 0.00035 -3.14132 3.14073 -0.00094 0.00001 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 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 -0.00001 0.00002 -0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00013 -0.00008 -0.00005 -0.00002 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-0.00223 -0.00262 -0.00235 -0.00268 -0.00241 -0.00014 -0.00013 -0.00014 -0.00021 -0.00019 -0.00021 -0.00017 -0.00015 -0.00017 -0.00004 -0.00003 -0.00006 -0.00005 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00040 0.00043 0.00042 0.00046 0.00049 0.00047 0.00000 -0.00001 -0.00001 -0.00002 -0.00020 -0.00021 -0.00020 -0.00017 -0.00018 -0.00017 -0.00020 -0.00021 -0.00020 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00000 0.00000 2.62465 2.84420 2.35055 2.39492 2.79333 2.62587 1.93393 2.58884 2.58285 2.25292 2.96456 2.95622 2.82464 2.92589 2.07972 2.08610 2.87242 2.09113 2.08685 2.68568 2.88394 2.66527 2.07169 2.87816 2.08641 2.08638 2.08405 2.08667 2.08516 2.67435 2.06993 2.66883 2.07186 2.06860 2.08490 2.08504 2.08807 2.02773 2.17221 2.01010 2.09660 2.05814 1.98733 1.91212 1.91682 1.89319 1.89690 1.85249 1.97040 1.86718 1.87318 1.92473 1.92493 1.90102 1.94164 1.90553 1.93487 1.90792 1.88208 1.89090 2.17011 1.95191 2.16111 2.04154 2.13254 2.10909 2.14873 2.13266 2.00179 2.07962 2.09015 2.11342 1.86772 1.87706 1.87528 1.97197 1.97177 1.89516 1.90344 1.89876 1.98465 1.87155 1.90406 1.89809 2.07639 2.10155 2.10524 2.15562 2.01849 2.10907 2.06405 2.11853 2.10061 1.94036 1.94139 1.90812 1.89898 1.88681 1.88660 3.13888 3.14077 -0.01070 3.11991 -3.13574 1.02388 -1.01340 0.89899 3.02230 -1.23264 -2.34210 -0.21878 1.80947 -0.06772 3.07049 -3.10519 0.03302 3.13913 0.00157 -0.00079 -3.14121 0.92907 -1.19133 3.05384 -1.20471 2.95808 0.92006 3.07164 0.95124 -1.08678 0.16169 -2.99082 2.34063 -0.81188 -1.90691 1.22376 -2.92266 -0.81551 1.26631 -0.83514 1.27201 -2.92936 1.26521 -2.91082 -0.82900 -1.99891 1.13871 2.17853 -0.96703 0.12631 -3.01925 -0.00193 3.13982 -3.13934 0.00240 -0.89576 1.14026 -3.02487 2.24918 -1.99798 0.12007 0.00145 -3.13944 -3.14030 0.00200 1.05350 -1.06572 3.13529 3.11616 0.99694 -1.08523 -1.00685 -3.12608 1.07493 -0.00071 3.14096 3.14017 -0.00134 0.00038 -3.14129 3.14073 -0.00094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.014290 0.002703 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.147832e-08 Optimization completed on the basis of negligible forces. -- 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 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 11 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 20 10 15 10 13 7 13 25 11 18 12 8 10 12 9 21 22 11 23 24 14 16 17 26 20 27 28 29 30 31 19 32 19 33 34 35 36 37 1.3889 1.5051 1.2439 1.2673 1.4782 1.3896 1.0234 1.37 1.3668 1.1922 1.5687 1.5644 1.4948 1.5483 1.1005 1.1039 1.52 1.1066 1.1043 1.4212 1.5261 1.4104 1.0963 1.5231 1.1041 1.1041 1.1028 1.1042 1.1034 1.4152 1.0954 1.4123 1.0964 1.0947 1.1033 1.1034 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 10 7 7 13 11 4 4 4 8 8 10 7 7 7 9 9 21 8 8 8 11 11 23 1 1 2 5 5 9 3 3 4 11 11 17 1 1 1 20 20 27 13 13 13 29 29 30 14 14 19 5 5 19 17 17 18 15 15 15 35 35 36 1 4 4 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 15 13 25 25 18 8 10 12 10 12 12 9 21 22 21 22 22 11 23 24 23 24 24 2 7 7 9 14 14 4 16 16 17 26 26 20 27 28 27 28 28 29 30 31 30 31 31 19 32 32 19 33 33 18 34 34 35 36 37 36 37 37 116.1828 124.4643 115.1658 120.1215 117.9227 113.8707 109.5493 109.8236 108.4799 108.6868 106.1332 112.8981 106.9843 107.3247 110.2765 110.2871 108.9211 111.2463 109.1789 110.8583 109.3159 107.8373 108.3422 124.3395 111.8298 123.8274 116.9719 122.1862 120.8414 123.1165 122.1901 114.6931 119.153 119.7548 121.0923 107.0115 107.5465 107.4458 112.9858 112.9744 108.5853 109.0588 108.7897 113.7136 107.2313 109.0951 108.7534 118.9684 120.4102 120.6214 123.508 115.6512 120.8407 118.2616 121.3825 120.3558 111.1729 111.2345 109.3277 108.8036 108.1067 108.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 6 12 7 3 -1 179.8451 -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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 15 15 10 10 10 13 13 13 25 25 25 7 7 25 25 18 18 11 11 4 4 4 10 10 10 12 12 12 4 4 8 8 12 12 7 7 7 21 21 21 22 22 22 8 8 23 23 24 24 5 5 9 9 3 3 3 4 4 4 11 11 26 26 1 1 1 27 27 27 28 28 28 14 14 32 32 5 5 33 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 10 10 15 15 15 7 7 7 7 7 7 13 13 13 13 11 11 18 18 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 2 7 20 27 28 8 10 12 8 10 12 3 16 3 16 9 14 19 33 9 21 22 9 21 22 9 21 22 1 2 1 2 1 2 11 23 24 11 23 24 11 23 24 5 14 5 14 5 14 17 26 17 26 29 30 31 29 30 31 19 32 19 32 35 36 37 35 36 37 35 36 37 18 34 18 34 17 34 17 -0.6155 178.7393 -179.5981 58.7311 -57.9966 51.4691 173.1347 -70.6689 -134.2741 -12.6084 103.5879 -3.8957 175.9139 -177.8852 1.9244 179.8584 0.0899 -0.0444 -179.9783 53.2251 -68.2655 174.9625 -69.0312 169.4782 52.7061 175.9877 54.4971 -62.275 9.4075 -171.2339 134.2589 -46.3825 -109.1041 70.2545 -167.4477 -46.718 72.5623 -47.838 72.8918 -167.828 72.5011 -166.7691 -47.4889 -114.5266 65.2452 124.8242 -55.404 7.2377 -172.9905 -0.1113 179.8971 -179.871 0.1374 -51.3459 65.3075 -173.3364 128.8426 -114.504 6.8521 0.0831 -179.8759 -179.9254 0.1156 60.3728 -61.0494 179.6505 178.5529 57.1307 -62.1694 -57.677 -179.0992 61.6007 -0.0397 179.965 179.9192 -0.0761 0.0202 -179.9844 179.9508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 0 0 0 0 0 258.16809999999987 AuxInfo=1/0/N:20,16,15,17,19,14,9,8,18,12,13,11,10,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,9.3,10.2,11.3,12.3,13.3,15.1,16.2,18.1,19.1/rA:37OO1O1NN2N1CCCC3C3C2C3C3CCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s8;s1s2s7;s5s9;s6s7;s3s4;s11;s1;s13;s14;s5;s17s18;s15;s8;s8;s9;s9;s4;s14;s15;s15;s16;s16;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.298385 0.000000 4.849238 5.319134 0.000000 2.564177 3.614878 2.327769 0.000000 5.649888 4.846575 5.813443 5.364727 0.000000 4.373483 3.737934 3.537366 3.381229 6.534737 0.000000 2.403369 2.431467 2.903107 1.446388 4.640701 2.638366 0.000000 3.499148 3.004540 3.056988 2.456885 3.253716 3.475040 1.545978 0.000000 3.658978 3.608028 3.855017 3.001005 2.421592 4.945591 2.586999 1.537121 0.000000 1.364223 1.227467 4.394914 2.456282 4.867207 3.444384 1.532806 2.511823 3.071611 0.000000 5.132900 4.760744 4.651586 4.371174 1.344772 5.948725 3.914082 2.516819 1.508511 4.453342 0.000000 3.397198 2.951234 3.000317 2.368655 5.627539 1.160674 1.477692 2.469289 3.863344 2.441977 4.983907 0.000000 3.933479 4.870835 1.228218 1.383699 5.860329 3.724867 2.488694 3.042632 3.599610 3.779176 4.689898 2.963601 0.000000 6.093410 5.953781 4.550400 4.839519 2.417595 6.538160 4.676191 3.313354 2.484702 5.496008 1.377919 5.642844 4.769909 0.000000 1.431484 2.703328 6.279585 3.990839 6.370659 5.446860 3.728374 4.699312 4.703804 2.368313 6.080993 4.584669 5.350715 7.162469 0.000000 4.573493 6.004018 2.392695 2.398783 6.945824 5.002196 3.782589 4.409181 4.636472 4.817279 5.705459 4.312581 1.505214 5.625009 5.877647 0.000000 7.402520 7.068560 5.738795 6.213251 2.795253 7.656129 5.967407 4.519647 3.749668 6.744864 2.364553 6.839094 6.086392 1.390479 8.404565 6.918456 0.000000 6.999621 6.132886 6.729346 6.577761 1.352030 7.612181 5.892079 4.426625 3.654032 6.202552 2.284117 6.782515 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6.896075 2.434232 9.138744 7.923111 1.415206 1.412283 0.000000 2.434408 4.259025 6.996562 4.670083 7.913251 6.439681 4.866042 6.008942 5.970306 3.725137 7.435238 5.637994 5.882687 8.446510 1.523059 6.052988 9.773868 9.269063 10.153191 0.000000 4.499103 3.949749 2.361345 2.841365 3.856453 3.469577 2.163485 1.100538 2.188499 3.474694 2.694897 2.644697 2.920028 2.790108 5.840338 4.411329 4.035332 4.780743 4.902064 6.892153 0.000000 3.979565 2.597077 3.977384 3.464676 3.518025 3.564902 2.170454 1.103915 2.191161 2.673057 2.890820 2.715545 4.156010 3.663674 5.013630 5.620894 4.773412 4.610282 5.180732 6.321438 1.793798 0.000000 3.791741 4.114261 3.137864 2.585349 3.213174 5.255373 2.733378 2.178887 1.106577 3.391102 2.155855 4.111045 2.873401 2.822916 4.974939 3.810122 4.157272 4.374166 4.800082 5.711721 2.604277 3.088147 0.000000 3.589249 3.106239 4.535649 3.526875 2.489544 5.436233 2.961693 2.198726 1.104307 2.913130 2.135015 4.306594 4.291106 3.439813 4.402869 5.368398 4.574717 3.853843 4.746265 5.452696 3.099880 2.468851 1.792516 0.000000 2.046767 3.753567 3.244232 1.023395 6.070588 4.039727 2.125783 3.356231 3.624976 2.510856 5.048557 3.050423 2.098925 5.571768 3.447463 2.589943 6.978751 7.329376 7.769840 3.788750 3.807753 4.172955 3.080911 3.872505 0.000000 6.154105 5.956091 2.905704 4.212071 3.423473 5.760182 4.196372 3.057943 2.767191 5.408797 2.183613 4.949513 3.681467 1.096289 7.473429 4.708792 2.188163 3.862673 3.438768 8.310859 2.424776 3.779767 2.747803 3.817414 5.086217 0.000000 2.118085 2.710939 6.738158 4.539162 6.280433 6.010575 4.158026 4.867583 4.730759 2.702948 6.070905 5.096678 5.877942 7.284948 1.104084 6.513930 8.507228 7.618671 8.660915 2.202735 5.915509 4.900361 4.839986 3.949631 4.022234 7.395037 0.000000 2.116754 2.707065 6.841353 4.606587 7.408579 5.213152 4.139360 5.227547 5.590049 2.696039 7.018402 4.574724 5.979988 8.096842 1.104062 6.635780 9.390775 8.757095 9.694286 2.202578 6.164908 5.187772 5.719975 5.036178 4.067731 8.041834 1.793033 0.000000 5.418438 6.801849 2.720465 3.227374 6.812668 6.069286 4.569608 4.961425 4.824277 5.636690 5.552160 5.290619 2.155093 5.284255 6.750771 1.102831 6.430719 7.687294 7.572469 6.796257 4.716874 6.058596 3.851508 5.569962 3.436459 4.428960 7.154160 7.483098 0.000000 5.298841 6.749807 2.800762 3.137562 7.836911 5.233824 4.458638 5.258268 5.599444 5.551178 6.531126 4.721505 2.152652 6.316392 6.648233 1.104221 7.540225 8.803059 8.725638 6.664511 4.974866 6.264121 4.803549 6.321541 3.281737 5.382661 7.287254 7.180841 1.776800 0.000000 4.174182 5.980941 3.364445 2.566367 7.213581 5.569497 4.042176 4.932537 4.925963 4.743823 6.048572 4.768144 2.213823 6.168321 5.380894 1.103418 7.471847 8.304453 8.467825 5.222827 5.007698 5.945634 4.006031 5.406418 2.251452 5.448132 5.948445 6.097250 1.797204 1.794511 0.000000 8.491614 7.961898 5.304745 6.729846 3.934288 7.914679 6.565082 5.198755 4.734895 7.647919 3.440716 7.224904 6.182614 2.180152 9.701152 7.082600 1.095361 3.429342 2.186736 10.605776 4.595200 5.576272 4.924552 5.559102 7.585335 2.531009 9.452638 10.261656 6.607583 7.703514 7.844953 0.000000 8.034335 6.928061 7.470049 7.581667 2.089868 8.814953 6.941944 5.501726 4.554805 7.166785 3.316562 7.926013 7.826772 3.862742 8.673832 8.899540 3.432170 1.096381 2.187277 9.755382 5.734055 5.321151 5.248909 4.469731 8.154191 4.957857 7.974147 9.197642 8.687033 9.814977 9.223365 4.354915 0.000000 9.265082 8.358036 7.243566 8.106756 3.426736 9.247265 7.669836 6.147551 5.401195 8.359091 3.882079 8.478945 7.920679 3.438354 10.203393 8.914242 2.194205 2.180683 1.094656 11.221853 5.915864 6.190572 5.878248 5.806806 8.855651 4.364270 9.693923 10.750554 8.506207 9.692413 9.487201 2.543198 2.527554 0.000000 2.691535 4.681397 6.889286 4.609565 8.557678 6.179946 4.951102 6.280609 6.431624 4.005818 7.936852 5.507826 5.737144 8.827054 2.179625 5.781158 10.198877 9.917462 10.704131 1.103277 7.054856 6.656187 6.103404 6.071114 3.675694 8.561746 3.117280 2.550986 6.624596 6.231359 4.927983 10.961006 10.483928 11.789112 0.000000 2.698146 4.686208 6.795226 4.550463 7.605792 6.871996 4.973288 5.990230 5.706163 4.015153 7.117930 5.954749 5.639478 8.094873 2.180460 5.650208 9.397377 8.931955 9.782722 1.103360 6.844575 6.439447 5.294178 5.209447 3.634071 7.964268 2.548857 3.117855 6.259778 6.362999 4.752093 10.213767 9.431656 10.838726 1.794258 0.000000 3.403621 4.899729 8.084773 5.754141 8.628668 7.331378 5.850958 6.933992 6.851437 4.582503 8.277300 6.580146 6.982912 9.364182 2.157461 7.142461 10.657962 9.972370 10.941799 1.104960 7.866040 7.146153 6.657153 6.220896 4.889974 9.297375 2.552011 2.548193 7.866129 7.746034 6.284186 11.530346 10.368164 11.992276 1.787709 1.787632 0.000000 0.4457410 0.1951341 0.1685013 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= 228 228 228 228 228 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10426 LenP2D= 33093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.48D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 226 226 227 227 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -931.948549320843 -931.723754489488 0.224794831354 -932.223707743930 -0.499953254441 -932.205298302729 0.018409441201 -932.318993488942 -0.113695186213 -932.388508853238 -0.069515364296 -932.390703232180 -0.002194378942 -932.391180368953 -0.000477136773 -932.391276171853 -0.000095802900 -932.391284425047 -0.000008253195 -932.391221574496 0.000062850551 -932.391220976224 0.000000598272 -932.391221858703 -0.000000882479 -932.391221870970 -0.000000012267 -932.391221928761 -0.000000057791 -932.391221931403 -0.000000002643 -932.391221931583 -0.000000000179 -932.391221931596 -0.000000000014 -932.391221931619 -0.000000000023 -932.391221932 19 9.292426680757e+02 -5.235428369785e+03 1.843777396397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 983040000 MDV= 604853041 LenX= 604853041 LenY= 604797844 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00991905e-02 -1.04358355e+00 -2.85356556e+00 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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004184311 0.021118009 -0.012272689 -0.003705224 -0.019027248 0.017618162 -0.029165795 0.021806849 0.037378067 0.002712177 0.005256095 -0.011295968 -0.003761137 -0.010103742 0.005970562 0.025951293 0.032936133 0.054109269 -0.007269041 0.008599581 0.000872662 -0.017874844 -0.006168494 0.010808802 0.007149475 -0.004403583 -0.003943242 -0.002732566 0.016413113 0.002811987 0.043539388 -0.006742318 -0.002471432 -0.022259243 -0.033015277 -0.042109085 0.022726638 -0.015429499 -0.029930279 -0.013651684 0.016802661 -0.006949358 0.016734057 -0.029940940 -0.007459887 0.000044982 0.002813326 -0.007182604 -0.011920386 0.017639975 -0.007871084 -0.000770707 -0.019962254 0.011673972 -0.014460718 0.002537708 0.000064314 -0.000984799 0.008773991 -0.005128063 0.005528415 0.006688392 -0.002058281 0.002524964 -0.004483339 0.003085064 0.002633289 0.005784535 -0.003753916 0.000956325 -0.006763632 0.001639346 0.003477062 -0.004175768 -0.000603626 0.005136110 0.003729914 -0.002456700 -0.004590493 -0.004015575 0.004732801 0.000193328 -0.001507180 0.007598794 -0.000883284 0.003635549 0.000098250 0.007543712 0.001470641 -0.002586823 0.001369410 -0.003652046 -0.007932544 -0.004129140 0.005082040 -0.002394232 -0.003921270 -0.006240127 0.003774887 -0.006625430 -0.001284928 0.001297639 0.006245417 0.002882276 0.000082449 -0.003784156 -0.001591974 -0.005618957 0.002208186 -0.005462863 0.000401747 0.054109269 0.013754721 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -932.411189861491 -932.411264759957 -0.000074898466 -932.411420713654 -0.000155953697 -932.411409800062 0.000010913592 -932.411421650714 -0.000011850652 -932.411421996971 -0.000000346256 -932.411422078198 -0.000000081227 -932.411422101092 -0.000000022894 -932.411422101622 -0.000000000530 -932.411422101756 -0.000000000135 -932.411422101779 -0.000000000022 -932.411422102 11 9.279207908319e+02 -5.191152813337e+03 1.822600681331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 983040000 MDV= 604853041 LenX= 604853041 LenY= 604797844 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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 V V V V V V V V V V V V V V V V V V V V V V V -18.843823 -18.794131 -18.747117 -14.049439 -14.025808 -13.995822 -10.065061 -10.022596 -10.020599 -9.985374 -9.957472 -9.946416 -9.935357 -9.923875 -9.919693 -9.916589 -9.916097 -9.915288 -9.912677 -9.905478 -1.044935 -0.967932 -0.962651 -0.878564 -0.863666 -0.842040 -0.759444 -0.733022 -0.729574 -0.715564 -0.679582 -0.660037 -0.620020 -0.586083 -0.569677 -0.561598 -0.545023 -0.532825 -0.519435 -0.499113 -0.462668 -0.460115 -0.441022 -0.439290 -0.428770 -0.427509 -0.411796 -0.409166 -0.398762 -0.391950 -0.383325 -0.376515 -0.374605 -0.365925 -0.358761 -0.356862 -0.353107 -0.344954 -0.338596 -0.330258 -0.329265 -0.318950 -0.311511 -0.309060 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1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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1.12070 1.16366 0.33922 0.34962 0.35780 1.13255 0.85910 0.98028 0.85563 1.13336 1.14815 1.09014 0.38833 0.29098 0.31039 1.13251 0.85919 0.97081 0.86843 1.02936 1.18401 1.16747 0.30485 0.38149 0.36545 1.15917 0.83106 0.81910 0.76236 1.09201 1.02270 0.99432 0.33992 0.19892 0.24125 1.15979 0.83028 0.89177 0.74618 0.97847 1.11287 0.82495 -0.02620 0.23387 0.27982 1.16048 0.82956 0.95738 0.76242 0.86183 0.87099 0.96372 0.20499 0.19925 0.17648 1.17438 0.81382 0.73274 0.58759 0.92626 0.84293 0.79685 -0.00012 -0.04354 -0.09132 1.17430 0.81413 0.72522 0.68121 0.79180 0.96039 0.90636 0.04746 0.24736 0.14612 1.17423 0.81411 0.72111 0.69087 0.86300 0.93904 0.88627 0.06913 0.17480 0.13459 1.17460 0.81387 0.79890 0.27325 0.77006 0.88805 0.78256 0.12434 0.07943 0.10865 1.17446 0.81397 0.76741 0.39241 0.90649 0.88358 0.75119 -0.09616 0.05187 0.21837 1.17462 0.81358 0.78194 0.32978 0.80872 0.82446 0.87800 0.21977 0.19300 0.15690 1.17459 0.81418 0.79692 0.23744 0.79266 0.81272 0.86299 0.09120 0.10663 0.06445 1.17437 0.81405 0.75326 0.53787 0.92594 0.93351 0.76076 0.02909 0.14961 0.23828 1.17446 0.81420 0.75315 0.60654 0.89263 0.71810 0.95699 0.11605 0.07298 0.10911 1.17419 0.81432 0.72639 0.71805 0.92740 0.93116 0.88077 0.21815 0.21892 0.16863 1.17444 0.81414 0.75977 0.51655 0.92451 0.93859 0.73237 0.00496 0.10048 0.22920 1.17444 0.81416 0.77005 0.49405 0.87198 0.95521 0.75118 0.13918 0.17208 0.22484 1.17440 0.81418 0.75605 0.51095 0.94008 0.90999 0.76152 0.13961 -0.07435 0.24479 1.17421 0.81437 0.72567 0.68664 0.90717 0.93355 0.88435 0.17887 0.22007 0.14855 0.50831 0.19266 0.50877 0.22110 0.51034 0.27352 0.51028 0.24708 0.48235 0.16440 0.51109 0.21870 0.51204 0.24688 0.51188 0.24494 0.50380 0.23953 0.50272 0.23613 0.51051 0.27217 0.51492 0.24634 0.51671 0.24428 0.51364 0.25604 0.50816 0.25821 0.50844 0.26084 0.50578 0.26839 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 30 31 32 33 34 35 36 37 O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.302178 -0.188899 -0.263570 -0.460803 -0.031801 0.012889 0.260393 -0.494349 -0.467151 0.186288 0.136425 -0.180772 0.246229 -0.316739 -0.214208 -0.777986 -0.195010 -0.367167 -0.177212 -0.673457 0.299030 0.270136 0.216138 0.242647 0.353256 0.270216 0.241073 0.243189 0.256671 0.261155 0.217322 0.238741 0.239009 0.230321 0.233628 0.230718 0.225826 0.00000 7.14332429e-01 -7.94038155e-01 -2.39453072e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8157 -2.0182 -6.0863 6.6643 -92.0040 -122.1968 -124.6188 -14.3395 -16.7668 -4.3756 20.9359 -9.2570 -11.6789 -14.3395 -16.7668 -4.3756 -46.5274 -21.7942 -5.9595 29.2256 -29.4559 -22.2532 -3.2944 2.0652 -26.6091 -4.2341 -5019.0068 -2117.7931 -1169.7009 -16.8392 -57.6204 89.8316 23.6960 -8.5024 -31.3989 -1152.8990 -1269.2957 -545.8672 -11.2927 -65.6419 27.6424 0 -932.4114221 8.243E-9 3.029E-6 15.5653147,-6.8823209,-8.6829939,-10.6611022,-12.4657052,-3.2531694 C01 [X(C14H17N3O3)] 0.7143324 -0.7940382 -2.3945307 @ 0.000008036 -0.000005434 -0.000003962 0.000002852 0.000001336 -0.000001675 0.000006012 -0.000003585 -0.000006455 -0.000001518 -0.000001785 0.000006525 0.000000175 0.000001208 0.000002902 0.000003529 0.000002551 0.000001393 0.000003286 -0.000003378 -0.000006374 0.000000753 0.000000737 -0.000000104 0.000002827 0.000003229 0.000002520 -0.000008435 0.000000974 0.000003189 -0.000000572 -0.000001226 0.000001029 -0.000001252 -0.000001236 -0.000003607 -0.000009735 0.000005381 0.000007651 0.000003324 -0.000000386 0.000002171 0.000002509 0.000001311 -0.000002018 0.000003295 0.000002065 -0.000003144 -0.000001220 0.000002346 0.000001088 -0.000000783 -0.000000391 0.000000030 0.000000176 0.000002094 0.000002998 -0.000007751 -0.000006600 0.000002962 0.000001019 0.000001192 -0.000000050 0.000000614 0.000000797 0.000000600 -0.000001814 -0.000000702 -0.000000735 -0.000000528 -0.000001651 0.000000466 -0.000000516 0.000002325 -0.000001123 -0.000000578 0.000001467 -0.000000408 -0.000003055 -0.000000547 0.000002263 0.000000807 -0.000000317 -0.000001554 -0.000001043 -0.000001149 -0.000002820 -0.000000151 -0.000001924 -0.000003042 -0.000001347 -0.000001535 -0.000003008 0.000000565 0.000001336 0.000001539 0.000000154 0.000000923 0.000003493 0.000000012 0.000001537 0.000003635 0.000003739 0.000001069 -0.000005820 -0.000001777 -0.000001558 -0.000000428 -0.000001611 -0.000000473 -0.000000124 258.16809999999987 AuxInfo=1/0/N:20,16,15,17,19,14,9,8,18,12,13,11,10,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,9.3,10.2,11.3,12.3,13.3,15.1,16.2,18.1,19.1/rA:37OO1O1NN2N1CCCC3C3C2C3C3CCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s8;s1s2s7;s5s9;s6s7;s3s4;s11;s1;s13;s14;s5;s17s18;s15;s8;s8;s9;s9;s4;s14;s15;s15;s16;s16;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000226304 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H17N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16809999999987 0 1 AuxInfo=1/0/N:20,16,15,17,19,14,9,8,18,12,13,11,10,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,9.3,10.2,11.3,12.3,13.3,15.1,16.2,18.1,19.1/rA:37OO1O1NN2N1CCCC3C3C2C3C3CCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s8;s1s2s7;s5s9;s6s7;s3s4;s11;s1;s13;s14;s5;s17s18;s15;s8;s8;s9;s9;s4;s14;s15;s15;s16;s16;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27233.inp" -scrdir="/scratch/" chk=000226304-Freq.chk nprocshared=4 mem=7GB #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 000226304 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 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 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 0 0 1 1 1 1 1 1 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 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| 0.000225 0.000045 0.146572 0.028401 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.464970e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1508.2199558117 234 548 234 73 73 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 37 37 37 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 0 0 0 0 0 0 0 0 258.16809999999987 AuxInfo=1/0/N:20,16,15,17,19,14,9,8,18,12,13,11,10,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,9.3,10.2,11.3,12.3,13.3,15.1,16.2,18.1,19.1/rA:37OO1O1NN2N1CCCC3C3C2C3C3CCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s8;s1s2s7;s5s9;s6s7;s3s4;s11;s1;s13;s14;s5;s17s18;s15;s8;s8;s9;s9;s4;s14;s15;s15;s16;s16;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329212 0.000000 4.881481 5.376102 0.000000 2.586937 3.663852 2.336936 0.000000 6.056165 5.156233 5.560999 5.494953 0.000000 4.301719 3.868493 3.932844 3.477190 6.954737 0.000000 2.447917 2.482153 2.923709 1.478188 4.901445 2.686956 0.000000 3.633186 2.957242 2.995360 2.553953 3.512721 3.518799 1.568717 0.000000 3.889378 3.557664 3.562772 3.036832 2.464984 4.994900 2.597749 1.548324 0.000000 1.388891 1.243855 4.429008 2.485964 5.208142 3.465837 1.564409 2.542443 3.135961 0.000000 5.401197 4.795192 4.205585 4.367024 1.369953 5.994137 3.928558 2.532482 1.520018 4.569586 0.000000 3.341704 3.044280 3.259703 2.432686 5.981826 1.192201 1.494758 2.489525 3.884778 2.445656 5.005461 0.000000 3.955329 4.939448 1.267339 1.389555 5.805241 3.981632 2.537838 3.119142 3.514589 3.822638 4.513425 3.147091 0.000000 6.331578 5.874451 3.851461 4.758589 2.443525 6.257825 4.527064 3.160880 2.558370 5.512247 1.421207 5.394613 4.485287 0.000000 1.505095 2.773616 6.382623 4.084173 6.846948 5.441173 3.846684 4.878290 4.983027 2.457450 6.434093 4.609223 5.438234 7.521518 0.000000 4.632417 6.104491 2.448651 2.455955 6.915764 5.203786 3.870298 4.566676 4.687468 4.899509 5.649829 4.465607 1.526117 5.551227 5.989389 0.000000 7.691810 7.074878 5.082654 6.165121 2.838932 7.455601 5.891000 4.454669 3.843594 6.831715 2.441718 6.674199 5.821291 1.410401 8.825165 6.814867 0.000000 7.415070 6.442333 6.423904 6.695292 1.366786 8.000871 6.129080 4.654925 3.721880 6.536687 2.344892 7.105982 6.837022 2.767035 8.209611 7.914979 2.426951 0.000000 8.177109 7.328476 6.276195 7.029573 2.448242 8.267817 6.595089 5.085663 4.307775 7.284161 2.788156 7.452936 6.896074 2.434232 9.138743 7.923110 1.415207 1.412283 0.000000 2.434407 4.259024 6.996562 4.670083 7.913251 6.439682 4.866042 6.008942 5.970306 3.725136 7.435237 5.637993 5.882687 8.446509 1.523060 6.052987 9.773867 9.269063 10.153191 0.000000 4.499102 3.949749 2.361345 2.841365 3.856453 3.469577 2.163484 1.100537 2.188499 3.474694 2.694898 2.644696 2.920028 2.790109 5.840337 4.411329 4.035333 4.780743 4.902064 6.892153 0.000000 3.979565 2.597077 3.977384 3.464676 3.518025 3.564902 2.170454 1.103915 2.191161 2.673057 2.890820 2.715545 4.156011 3.663674 5.013630 5.620894 4.773412 4.610281 5.180732 6.321438 1.793798 0.000000 3.791741 4.114260 3.137863 2.585349 3.213174 5.255373 2.733378 2.178887 1.106577 3.391101 2.155855 4.111044 2.873400 2.822916 4.974939 3.810122 4.157272 4.374166 4.800081 5.711720 2.604276 3.088147 0.000000 3.589248 3.106239 4.535648 3.526875 2.489545 5.436233 2.961693 2.198726 1.104307 2.913129 2.135015 4.306593 4.291105 3.439813 4.402868 5.368397 4.574717 3.853843 4.746265 5.452695 3.099880 2.468851 1.792516 0.000000 2.046767 3.753566 3.244233 1.023395 6.070589 4.039727 2.125784 3.356231 3.624976 2.510856 5.048557 3.050423 2.098925 5.571768 3.447463 2.589943 6.978751 7.329376 7.769840 3.788749 3.807753 4.172955 3.080911 3.872505 0.000000 6.154106 5.956091 2.905704 4.212070 3.423473 5.760182 4.196372 3.057943 2.767191 5.408797 2.183613 4.949512 3.681467 1.096289 7.473429 4.708791 2.188163 3.862673 3.438768 8.310858 2.424776 3.779767 2.747803 3.817414 5.086218 0.000000 2.118085 2.710939 6.738158 4.539163 6.280433 6.010576 4.158026 4.867583 4.730759 2.702947 6.070905 5.096679 5.877942 7.284948 1.104085 6.513930 8.507228 7.618671 8.660914 2.202735 5.915509 4.900361 4.839986 3.949631 4.022234 7.395037 0.000000 2.116754 2.707064 6.841353 4.606587 7.408579 5.213152 4.139360 5.227547 5.590050 2.696039 7.018402 4.574724 5.979988 8.096842 1.104062 6.635780 9.390775 8.757095 9.694286 2.202578 6.164908 5.187772 5.719975 5.036178 4.067731 8.041834 1.793034 0.000000 5.418439 6.801848 2.720465 3.227373 6.812668 6.069286 4.569608 4.961425 4.824276 5.636690 5.552160 5.290619 2.155093 5.284254 6.750771 1.102831 6.430718 7.687294 7.572468 6.796257 4.716873 6.058596 3.851508 5.569962 3.436460 4.428959 7.154160 7.483099 0.000000 5.298841 6.749807 2.800763 3.137562 7.836911 5.233825 4.458639 5.258268 5.599443 5.551179 6.531126 4.721505 2.152652 6.316392 6.648232 1.104221 7.540225 8.803059 8.725637 6.664511 4.974866 6.264122 4.803548 6.321540 3.281737 5.382661 7.287255 7.180841 1.776800 0.000000 4.174181 5.980940 3.364445 2.566367 7.213581 5.569497 4.042176 4.932537 4.925963 4.743823 6.048572 4.768144 2.213823 6.168320 5.380894 1.103419 7.471847 8.304453 8.467825 5.222826 5.007698 5.945634 4.006031 5.406417 2.251452 5.448132 5.948445 6.097250 1.797205 1.794511 0.000000 8.491615 7.961898 5.304745 6.729846 3.934287 7.914679 6.565082 5.198754 4.734894 7.647919 3.440716 7.224904 6.182615 2.180152 9.701151 7.082601 1.095360 3.429342 2.186735 10.605775 4.595201 5.576271 4.924552 5.559102 7.585335 2.531009 9.452638 10.261656 6.607583 7.703515 7.844954 0.000000 8.034335 6.928061 7.470048 7.581666 2.089868 8.814953 6.941943 5.501725 4.554805 7.166784 3.316561 7.926013 7.826772 3.862742 8.673831 8.899539 3.432170 1.096381 2.187277 9.755382 5.734054 5.321151 5.248909 4.469731 8.154191 4.957857 7.974147 9.197642 8.687032 9.814976 9.223365 4.354914 0.000000 9.265081 8.358035 7.243565 8.106756 3.426736 9.247264 7.669836 6.147550 5.401195 8.359090 3.882078 8.478944 7.920679 3.438354 10.203392 8.914242 2.194205 2.180683 1.094656 11.221852 5.915864 6.190571 5.878248 5.806806 8.855651 4.364270 9.693922 10.750553 8.506206 9.692413 9.487201 2.543197 2.527553 0.000000 2.691536 4.681397 6.889287 4.609565 8.557678 6.179947 4.951102 6.280609 6.431625 4.005818 7.936852 5.507827 5.737144 8.827054 2.179626 5.781158 10.198878 9.917462 10.704131 1.103277 7.054857 6.656188 6.103404 6.071114 3.675694 8.561747 3.117280 2.550987 6.624597 6.231360 4.927983 10.961007 10.483928 11.789112 0.000000 2.698145 4.686208 6.795226 4.550463 7.605792 6.871996 4.973288 5.990231 5.706163 4.015153 7.117930 5.954749 5.639477 8.094873 2.180461 5.650207 9.397377 8.931955 9.782722 1.103361 6.844575 6.439447 5.294178 5.209446 3.634071 7.964268 2.548858 3.117856 6.259778 6.362999 4.752092 10.213767 9.431656 10.838725 1.794259 0.000000 3.403621 4.899728 8.084773 5.754142 8.628669 7.331378 5.850959 6.933992 6.851437 4.582503 8.277300 6.580146 6.982912 9.364183 2.157462 7.142461 10.657962 9.972370 10.941798 1.104960 7.866039 7.146153 6.657154 6.220896 4.889974 9.297375 2.552011 2.548194 7.866130 7.746034 6.284186 11.530346 10.368164 11.992276 1.787708 1.787633 0.000000 C14H17N3O3 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 0 0 0 0 0 0 0 0 258.16809999999987 AuxInfo=1/0/N:20,16,15,17,19,14,9,8,18,12,13,11,10,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,9.3,10.2,11.3,12.3,13.3,15.1,16.2,18.1,19.1/rA:37OO1O1NN2N1CCCC3C3C2C3C3CCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s8;s1s2s7;s5s9;s6s7;s3s4;s11;s1;s13;s14;s5;s17s18;s15;s8;s8;s9;s9;s4;s14;s15;s15;s16;s16;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4457410 0.1951341 0.1685013 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= 11935 NPrTT= 61197 LenC2= 10426 LenP2D= 33093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.48D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 227 227 227 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -931.979025836185 -931.640262211673 0.338763624512 -932.237333832520 -0.597071620848 -932.240532464115 -0.003198631594 -932.334665133125 -0.094132669010 -932.407430142950 -0.072765009825 -932.410622725316 -0.003192582366 -932.411299832126 -0.000677106810 -932.411406192079 -0.000106359952 -932.411419906968 -0.000013714889 -932.411414289179 0.000005617789 -932.411412872393 0.000001416786 -932.411414746015 -0.000001873622 -932.411414765160 -0.000000019145 -932.411414831712 -0.000000066552 -932.411414838904 -0.000000007192 -932.411414839681 -0.000000000777 -932.411414839681 0.000000000000 -932.411414839670 0.000000000011 -932.411414840 19 9.279207842041e+02 -5.191153005407e+03 1.822600850552e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501058. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 2.81D+02 6.27D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.46D+02 3.37D+00. 111 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 4.57D-01 5.38D-02. 111 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 3.26D-04 1.68D-03. 79 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 4.17D-08 2.09D-05. 9 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 3.63D-12 1.80D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 9.14D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 535 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.205 -0.280 174.396 -5.795 0.421 138.198 335.285 -7.115 332.040 -17.025 5.349 244.890 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3028.800S 2018-01-12T04:42:42.000+01:00 -18.84383 -18.79413 -18.74712 -14.04943 -14.02580 -13.99582 -10.06506 -10.02259 -10.02060 -9.98538 -9.95747 -9.94642 -9.93535 -9.92387 -9.91970 -9.91659 -9.91610 -9.91529 -9.91267 -9.90547 -1.04493 -0.96793 -0.96265 -0.87856 -0.86367 -0.84204 -0.75944 -0.73302 -0.72957 -0.71556 -0.67959 -0.66004 -0.62002 -0.58608 -0.56967 -0.56160 -0.54502 -0.53282 -0.51943 -0.49911 -0.46267 -0.46012 -0.44102 -0.43929 -0.42877 -0.42751 -0.41180 -0.40916 -0.39876 -0.39195 -0.38333 -0.37652 -0.37461 -0.36592 -0.35876 -0.35686 -0.35311 -0.34495 -0.33860 -0.33026 -0.32926 -0.31895 -0.31151 -0.30906 -0.30611 -0.29804 -0.29123 -0.26115 -0.25717 -0.24440 -0.23064 -0.21557 -0.20115 -0.08457 -0.05930 -0.05043 -0.04500 -0.02423 -0.01399 0.01630 0.05361 0.05984 0.07558 0.07890 0.08356 0.09287 0.09953 0.10953 0.11334 0.11804 0.12852 0.13010 0.13627 0.13715 0.13849 0.14536 0.15146 0.15347 0.15745 0.16316 0.16835 0.16882 0.17348 0.17622 0.19436 0.20559 0.21133 0.22094 0.22508 0.23099 0.23420 0.23760 0.24299 0.24754 0.25193 0.25691 0.26139 0.26437 0.26950 0.27347 0.27578 0.28956 0.31042 0.31077 0.32468 0.33043 0.33520 0.34110 0.34770 0.35518 0.36221 0.36510 0.37513 0.37848 0.39151 0.39182 0.39679 0.40328 0.41346 0.41713 0.43480 0.43856 0.44071 0.44725 0.45847 0.47329 0.47860 0.49016 0.49780 0.51680 0.52088 0.53386 0.54591 0.56243 0.57638 0.58004 0.59038 0.60643 0.61681 0.62926 0.64205 0.65806 0.66679 0.67907 0.69017 0.70716 0.71936 0.74584 0.75434 0.76219 0.78253 0.81629 0.82202 0.83220 0.83556 0.84576 0.86306 0.87769 0.88791 0.89320 0.91098 0.92699 0.93765 0.96154 0.96707 0.99127 1.00371 1.02905 1.03296 1.04552 1.04935 1.05976 1.07008 1.07352 1.10176 1.11441 1.12962 1.13250 1.18914 1.20343 1.22909 1.23882 1.26155 1.27976 1.29671 1.31518 1.34735 1.38667 1.46213 1.47294 1.49105 1.67795 1.71914 1.73658 22.33329 22.38479 22.41497 22.46105 22.49215 22.54130 22.57518 22.59157 22.59844 22.60866 22.62746 22.64166 22.68525 22.73411 31.47726 31.50806 31.53657 41.47909 41.52322 41.55936 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 30 31 32 33 34 35 36 37 O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.302180 -0.188888 -0.263545 -0.460975 -0.031777 0.012906 0.261027 -0.494864 -0.466897 0.186163 0.136386 -0.180933 0.246216 -0.316820 -0.214150 -0.778035 -0.195004 -0.367088 -0.177263 -0.673566 0.299127 0.270202 0.216094 0.242616 0.353290 0.270244 0.241069 0.243187 0.256665 0.261142 0.217315 0.238729 0.239015 0.230353 0.233651 0.230737 0.225850 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 19 20 O O O N N N C C C C C C C C C C C C C C -0.302180 -0.188888 -0.263545 -0.107685 -0.031777 0.012906 0.261027 0.074465 -0.008187 0.186163 0.136386 -0.180933 0.246216 -0.046576 0.270107 -0.042913 0.043725 -0.128073 0.053090 0.016672 0.00000 8.98700050e-01 -4.59743082e-01 -2.41998195e+00 2.10205012e+02 -2.79705131e-01 1.74395605e+02 -5.79508231e+00 4.21242832e-01 1.38198119e+02 -7.3820 -5.6146 -0.0007 0.0004 0.0005 5.2969 10.6664 18.8401 30.3852 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2159 18.5035 30.2838 35.5601 43.2157 55.8815 60.6458 83.2302 84.2138 96.6122 111.4224 122.5488 157.9179 192.8688 220.4928 244.5835 252.4727 267.5475 305.1151 329.1526 352.7268 370.4376 391.0875 406.2831 431.2302 461.8262 497.2208 541.2747 559.0083 585.3332 608.7254 624.1381 628.4253 684.3886 729.0301 755.5816 773.1519 789.8329 791.9636 799.1414 815.0626 851.4954 899.3880 908.8755 956.7390 960.1557 969.6772 990.0978 994.8594 1006.5521 1018.0695 1035.6629 1041.2831 1042.5374 1066.2165 1091.1355 1112.2707 1127.5916 1136.7938 1145.3489 1168.2142 1206.0816 1238.6051 1252.4451 1262.0348 1284.3720 1299.6640 1304.3653 1328.3060 1355.7416 1362.4904 1386.3830 1402.4001 1413.3556 1446.9021 1449.4927 1460.4687 1461.9395 1465.9882 1466.5370 1468.9742 1474.1065 1485.3948 1563.8206 1584.0845 1618.5587 1656.1089 2188.2800 2997.9040 2998.1842 2998.7675 3022.3902 3036.3442 3065.7287 3082.4968 3094.9292 3096.4098 3106.5220 3112.4134 3115.2921 3124.9925 3130.4067 3147.4101 3168.3409 3524.2099 3.9164 2.8353 1.3625 4.1281 3.2300 4.2711 6.7389 3.0032 4.0891 4.9138 5.2415 5.2641 3.3002 4.8427 4.2901 3.5030 1.3721 5.8867 2.4866 4.7717 3.0283 3.5783 6.0269 3.6028 6.2758 5.9031 3.2818 4.7953 4.8195 2.8191 3.8178 2.2206 2.6334 3.6704 4.1892 2.1612 1.7054 5.1381 2.0131 1.1095 3.3473 3.7850 3.8834 1.3839 3.2128 1.8195 3.0113 2.7543 2.5513 1.3548 2.2395 2.4557 1.7212 2.3208 4.2360 2.0070 2.2635 2.4648 1.4669 4.6108 1.0895 1.6444 2.1492 1.1307 2.1441 1.5591 2.1509 1.3858 2.1482 1.3679 1.3664 1.2250 1.2588 1.9543 1.1333 1.0861 1.8281 1.3437 1.1471 1.0504 1.2621 1.1037 1.0760 5.7299 5.6507 6.5532 11.2345 12.6804 1.0362 1.0360 1.0594 1.0583 1.0617 1.1004 1.1063 1.0983 1.0992 1.0997 1.1043 1.1024 1.0877 1.0906 1.0946 1.1014 1.0777 0.0002 0.0006 0.0007 0.0031 0.0036 0.0079 0.0146 0.0123 0.0171 0.0270 0.0383 0.0466 0.0485 0.1061 0.1229 0.1235 0.0515 0.2483 0.1364 0.3046 0.2220 0.2893 0.5431 0.3504 0.6876 0.7418 0.4780 0.8278 0.8873 0.5691 0.8335 0.5097 0.6127 1.0129 1.3118 0.7270 0.6006 1.8885 0.7439 0.4175 1.3101 1.6169 1.8508 0.6735 1.7327 0.9883 1.6683 1.5908 1.4878 0.8087 1.3676 1.5519 1.0996 1.4861 2.8373 1.4079 1.6499 1.8464 1.1169 3.5637 0.8760 1.4093 1.9427 1.0450 2.0121 1.5154 2.1406 1.3892 2.2331 1.4813 1.4945 1.3873 1.4586 2.3001 1.3979 1.3445 2.2974 1.6921 1.4525 1.3310 1.6046 1.4131 1.3988 8.2560 8.3543 10.1148 18.1543 35.7758 5.4867 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