Gaussian 09 GINC-KIMIK2030 CBGUSER 000043745 EM64L-G09RevD.01 10-May-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 262.15679999999986 0 1 AuxInfo=1/0/N:19,17,20,8,9,10,11,12,13,16,15,14,18,6,5,7,3,4,1,2/E:(4,5)(7,8)(17,18)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:37OOO1O1NN2NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s4;s5;s5;s5;s1s8;s1s9;s2s10;;s6s14;s14;s14;s7s16;s17;s18s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15013.inp" -scrdir="/scratch/" chk=000043745.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000043745 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 16 14 14 14 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 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 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 0 2 2 2 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 R38 1 1 2 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 19 19 20 11 12 6 13 7 7 8 9 10 15 18 11 21 22 12 23 24 13 25 26 27 28 29 30 31 32 15 16 17 33 18 34 19 35 20 20 37 36 1.428 1.4281 1.401 1.4216 1.2548 1.2549 1.4694 1.4696 1.4614 1.2931 1.4199 1.5261 1.0976 1.0929 1.5261 1.096 1.0979 1.5203 1.0983 1.0978 1.0969 1.0949 1.0947 1.0969 1.0971 1.0936 1.4721 1.3861 1.3861 1.1056 1.3949 1.0873 1.3947 1.0862 1.3951 1.395 1.0861 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 11 6 8 8 9 2 3 3 4 5 5 5 11 11 21 5 5 5 12 12 23 5 5 5 13 13 25 1 1 1 8 8 27 1 1 1 9 9 29 2 2 2 10 10 31 15 15 16 6 6 14 14 14 18 14 14 19 7 7 16 17 17 20 18 18 19 1 2 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 13 9 10 10 15 4 18 18 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 16 17 17 14 33 33 18 34 34 19 35 35 16 20 20 20 37 37 19 36 36 110.8128 108.0241 110.032 110.7952 110.7965 108.5613 122.037 118.9883 118.9748 109.8239 110.516 112.3818 109.5668 105.9172 108.5071 109.8478 110.3368 110.2624 108.902 109.3881 108.0659 110.6764 111.8615 110.1112 109.8444 108.2156 105.966 110.3721 109.4937 107.6309 111.7055 109.9292 107.5852 110.3906 107.6854 109.4968 109.9045 111.6452 107.5982 108.7519 109.3355 106.5986 110.6062 112.3572 109.0781 119.3778 119.3545 121.2677 122.2371 120.8979 116.865 119.3684 119.3172 121.3144 119.3792 122.1378 118.483 120.0584 119.9522 119.9894 119.9916 120.0021 120.0063 120.0037 122.0438 117.9525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 12 12 12 11 11 11 13 6 6 6 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 2 2 3 3 4 4 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 16 16 17 17 15 15 17 17 15 15 16 16 14 14 34 34 14 14 35 35 7 7 16 16 17 17 37 37 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 12 12 12 6 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 15 15 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 27 28 9 29 30 15 10 31 32 11 21 22 11 21 22 12 23 24 12 23 24 13 25 26 13 25 26 14 33 16 20 16 20 1 27 28 1 27 28 1 27 28 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 6 33 6 33 18 34 18 34 19 35 19 35 7 20 7 20 20 37 20 37 19 36 19 36 18 36 18 36 59.777 -63.587 179.7466 -59.7287 -179.7124 63.5738 179.9991 179.9987 -59.1365 58.6418 56.6563 -64.3418 174.284 179.5247 58.5267 -62.8475 -56.613 -176.6853 64.0154 -179.4806 60.447 -58.8523 61.7729 -61.0722 -178.6232 -175.8028 61.3521 -56.1989 -179.9888 0.0231 179.9521 -0.0072 -0.0639 179.9768 -58.0411 64.0286 -176.6164 63.5268 -174.4035 -55.0485 -179.6223 -57.5526 61.8023 57.9428 176.5813 -64.1024 178.8833 -62.4783 56.8381 -63.2124 55.4261 174.7424 179.2559 59.1759 -62.9801 -56.7349 -176.8148 61.0291 58.5188 -61.5612 176.2827 -179.8773 0.1113 0.0553 -179.9562 179.9299 -0.0457 -0.0014 -179.9769 -179.9322 0.055 -0.001 179.9863 -179.9633 -0.004 0.0117 179.971 0.0088 179.9954 -179.979 0.0076 179.9711 -0.033 0.0118 -179.9923 -0.0142 179.9898 179.9992 0.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 222 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= 9018 LenP2D= 28675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.42D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00017300 0.00000001 0.00000000 0.00000000 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 R38 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 A65 A66 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.78134 2.78326 2.73922 2.80273 2.43964 2.44076 2.81166 2.81007 2.79955 2.48838 2.80956 2.90552 2.11564 2.08917 2.90512 2.09069 2.11488 2.90187 2.11098 2.08904 2.10025 2.08346 2.08332 2.10022 2.08692 2.08853 2.77854 2.67927 2.69673 2.08166 2.66253 2.06793 2.66105 2.06818 2.66559 2.67068 2.06861 2.06520 1.91115 1.89926 1.91957 1.97701 1.96909 1.92289 2.16476 2.05906 2.05936 1.91875 1.93857 1.91529 1.90457 1.90291 1.88309 1.91708 1.90188 1.94860 1.90790 1.90156 1.88626 1.93008 1.96611 1.89306 1.91344 1.88858 1.86995 1.94133 1.91510 1.84166 1.91116 1.93897 1.91460 1.94021 1.84225 1.91423 1.94006 1.91062 1.91549 1.84566 1.91525 1.89615 1.93092 1.96694 1.90749 2.07241 2.13361 2.07716 2.10084 2.11367 2.06867 2.07901 2.12337 2.08081 2.10528 2.06971 2.10819 2.07009 2.07507 2.13802 2.10705 2.09116 2.08498 2.05985 2.08944 2.13390 1.01128 -1.10610 3.11563 -1.01429 -3.11971 1.10108 3.10703 3.07836 -1.12176 0.96278 1.00412 -1.10561 3.09691 -3.05767 1.11578 -0.96488 -1.00674 -3.09634 1.10467 3.05064 0.96104 -1.12113 1.37410 -0.77382 -2.84072 -2.71390 1.42137 -0.64553 3.13743 -0.00702 -3.14020 0.00099 0.00164 -3.14036 -1.01453 1.10514 -3.06053 1.11553 -3.04798 -0.93047 -3.11483 -0.99516 1.12236 1.02024 3.06695 -1.09725 3.10617 -1.13030 0.98868 -1.11925 0.92746 3.04644 3.10863 1.03594 -1.10545 -0.99637 -3.06906 1.07274 1.03754 -1.03515 3.10664 3.12560 -0.01321 -0.01639 3.12799 -3.14090 0.00007 0.00107 -3.14115 3.14157 -0.00034 -0.00041 3.14087 3.14010 -0.00107 -0.00088 3.14113 -0.00030 3.14091 -3.14156 -0.00036 -3.14080 0.00068 0.00037 -3.14133 0.00032 -3.14116 -3.14089 0.00082 -0.00002 -0.00004 -0.00028 -0.00011 -0.00036 -0.00038 -0.00003 0.00003 -0.00013 -0.00026 -0.00017 0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00004 -0.00004 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00002 -0.00003 -0.00001 0.00005 0.00009 0.00000 0.00013 0.00000 0.00007 0.00004 -0.00001 0.00001 0.00000 -0.00019 0.00000 0.00006 -0.00007 -0.00026 0.00005 0.00000 -0.00005 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00009 0.00000 -0.00002 0.00000 -0.00008 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00025 0.00006 0.00012 0.00001 0.00010 -0.00005 -0.00001 -0.00001 0.00002 0.00007 -0.00008 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00012 0.00008 -0.00001 0.00005 -0.00001 0.00000 -0.00002 -0.00006 -0.00005 -0.00006 -0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00011 0.00005 0.00005 0.00010 0.00004 0.00005 -0.00001 0.00005 0.00003 0.00003 -0.00003 -0.00004 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 0.00000 -0.00002 0.00000 0.00006 0.00004 -0.00004 0.00002 0.00000 0.00006 -0.00001 0.00007 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00004 0.00000 0.00000 0.00001 0.00002 0.00000 0.00004 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00000 -0.00003 0.00003 0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00008 0.00001 0.00003 0.00004 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00002 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0.00000 0.00000 0.00000 0.00000 2.78132 2.78324 2.73923 2.80273 2.43962 2.44074 2.81165 2.81005 2.79955 2.48834 2.80956 2.90553 2.11563 2.08918 2.90513 2.09069 2.11489 2.90185 2.11097 2.08905 2.10026 2.08346 2.08332 2.10022 2.08694 2.08853 2.77858 2.67926 2.69673 2.08167 2.66255 2.06794 2.66108 2.06818 2.66560 2.67069 2.06861 2.06520 1.91115 1.89921 1.91957 1.97698 1.96912 1.92291 2.16480 2.05905 2.05934 1.91875 1.93857 1.91528 1.90457 1.90292 1.88310 1.91708 1.90188 1.94862 1.90790 1.90154 1.88625 1.93000 1.96611 1.89309 1.91348 1.88861 1.86993 1.94133 1.91509 1.84167 1.91118 1.93896 1.91459 1.94020 1.84225 1.91423 1.94006 1.91063 1.91549 1.84568 1.91525 1.89616 1.93091 1.96691 1.90750 2.07240 2.13360 2.07718 2.10085 2.11370 2.06864 2.07902 2.12334 2.08082 2.10526 2.06974 2.10818 2.07011 2.07508 2.13800 2.10704 2.09117 2.08498 2.05987 2.08946 2.13386 1.01128 -1.10611 3.11563 -1.01430 -3.11971 1.10108 3.10706 3.07836 -1.12177 0.96279 1.00411 -1.10562 3.09691 -3.05766 1.11580 -0.96486 -1.00673 -3.09634 1.10466 3.05066 0.96105 -1.12113 1.37408 -0.77383 -2.84073 -2.71391 1.42137 -0.64553 3.13744 -0.00703 -3.14023 0.00097 0.00166 -3.14033 -1.01453 1.10515 -3.06054 1.11553 -3.04798 -0.93048 -3.11482 -0.99514 1.12236 1.02024 3.06696 -1.09725 3.10618 -1.13029 0.98868 -1.11926 0.92746 3.04643 3.10864 1.03594 -1.10543 -0.99638 -3.06908 1.07273 1.03754 -1.03515 3.10666 3.12559 -0.01320 -0.01640 3.12801 -3.14090 0.00007 0.00106 -3.14115 3.14158 -0.00034 -0.00041 3.14086 3.14011 -0.00107 -0.00088 3.14113 -0.00030 3.14091 -3.14156 -0.00035 -3.14081 0.00068 0.00037 -3.14133 0.00032 -3.14116 -3.14089 0.00082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000377 0.000067 0.000603 0.000173 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.776102e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 19 19 20 11 12 6 13 7 7 8 9 10 15 18 11 21 22 12 23 24 13 25 26 27 28 29 30 31 32 15 16 17 33 18 34 19 35 20 20 37 36 1.4718 1.4728 1.4495 1.4831 1.291 1.2916 1.4879 1.487 1.4815 1.3168 1.4868 1.5375 1.1195 1.1055 1.5373 1.1063 1.1191 1.5356 1.1171 1.1055 1.1114 1.1025 1.1024 1.1114 1.1043 1.1052 1.4703 1.4178 1.4271 1.1016 1.4089 1.0943 1.4082 1.0944 1.4106 1.4133 1.0947 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 A63 A64 A65 A66 11 6 8 8 9 2 3 3 4 5 5 5 11 11 21 5 5 5 12 12 23 5 5 5 13 13 25 1 1 1 8 8 27 1 1 1 9 9 29 2 2 2 10 10 31 15 15 16 6 6 14 14 14 18 14 14 19 7 7 16 17 17 20 18 18 19 1 2 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 13 9 10 10 15 4 18 18 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 16 17 17 14 33 33 18 34 34 19 35 35 16 20 20 20 37 37 19 36 36 109.5008 108.8195 109.9833 113.2742 112.8203 110.1736 124.0318 117.9757 117.9925 109.9362 111.0718 109.7378 109.124 109.0285 107.8933 109.8404 108.9697 111.6467 109.3144 108.9516 108.0745 110.5853 112.6496 108.4643 109.6323 108.2075 107.1405 111.2301 109.7269 105.5192 109.5016 111.0946 109.6986 111.1656 105.5529 109.6773 111.1574 109.4705 109.7497 105.7484 109.7358 108.6415 110.6337 112.6972 109.2909 118.7405 122.2471 119.0124 120.3694 121.1046 118.5258 119.1186 121.66 119.2214 120.6239 118.5857 120.7904 118.6077 118.8926 122.4997 120.7249 119.8146 119.4605 118.0205 119.7158 122.2637 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D81 D82 D83 D84 D85 D86 D87 D88 12 12 12 11 11 11 13 6 6 6 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 2 2 3 3 4 4 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 16 16 17 17 15 15 17 17 15 15 16 16 14 14 34 34 14 14 35 35 7 7 16 16 17 17 37 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 11 12 12 12 6 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 15 15 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 27 28 9 29 30 15 10 31 32 11 21 22 11 21 22 12 23 24 12 23 24 13 25 26 13 25 26 14 33 16 20 16 20 1 27 28 1 27 28 1 27 28 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 6 33 6 33 18 34 18 34 19 35 19 35 7 20 7 20 20 37 20 37 19 36 19 36 18 36 18 57.9418 -63.3749 178.5123 -58.1147 -178.7461 63.0874 178.0196 176.3773 -64.2719 55.1632 57.5318 -63.347 177.4399 -175.1918 63.9294 -55.2837 -57.682 -177.4073 63.2927 174.7891 55.0637 -64.2363 78.7299 -44.3365 -162.7613 -155.4952 81.4384 -36.9864 179.7615 -0.4023 -179.9204 0.0566 0.0937 -179.9293 -58.1285 63.3198 -175.3555 63.9152 -174.6364 -53.3118 -178.4666 -57.0183 64.3064 58.4555 175.7235 -62.8677 177.9704 -64.7616 56.6472 -64.1285 53.1395 174.5482 178.1117 59.3551 -63.3376 -57.0875 -175.8441 61.4632 59.4467 -59.3099 177.9975 179.0834 -0.7569 -0.9389 179.2208 -179.9604 0.0039 0.0611 -179.9746 179.9989 -0.0193 -0.0234 179.9583 179.9147 -0.0614 -0.0505 179.9734 -0.017 179.961 -179.9983 -0.0204 -179.9549 0.0389 0.0212 -179.9851 0.0184 -179.9752 -179.9596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 262.15679999999986 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14.282069 13.176559 2.451804 7.186243 13.175282 2.826771 1.526070 3.759172 2.351175 0.000000 5.122609 1.421597 9.396759 8.436855 2.452725 2.283888 8.320316 2.900286 3.762754 1.520317 4.292285 4.902934 0.000000 9.757988 3.604675 4.706400 4.113515 7.152510 2.422788 3.701316 7.390805 8.380056 5.978650 8.773407 9.602790 4.703486 0.000000 8.496389 2.188193 6.017810 5.038930 5.831725 1.293107 4.906116 6.181105 6.990516 4.580094 7.616546 8.272084 3.423156 1.472069 0.000000 10.945489 4.641977 3.570393 2.728708 8.299517 3.656927 2.438488 8.599920 9.439658 7.030515 10.025965 10.738653 5.883421 1.386059 2.467797 0.000000 9.886270 4.226144 4.940656 4.941692 7.423878 2.843635 4.209711 7.502606 8.769826 6.445167 8.762009 9.844612 5.008198 1.386116 2.467553 2.415960 0.000000 12.145656 5.934538 2.306001 2.305899 9.540809 4.821417 1.419933 9.767631 10.735025 8.325634 11.152453 11.989688 7.097106 2.400707 3.746880 1.394926 2.789779 0.000000 11.200151 5.615005 4.121111 4.721758 8.789372 4.237555 3.714102 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8.408223 10.469886 9.751644 10.726571 0.000000 3.427933 4.100300 11.856486 11.004549 2.132368 4.813708 10.828345 1.105544 3.399336 2.703277 2.166715 3.858111 2.822714 7.109729 6.015185 8.388732 7.161624 9.498203 8.453834 9.559003 1.798935 0.000000 3.431063 4.812054 13.020483 11.696783 2.122460 6.081820 11.842485 3.394037 1.106346 2.680550 3.857568 2.170817 3.918966 8.374625 6.998743 9.407852 8.879977 10.715217 10.265542 11.130618 3.750470 4.233045 0.000000 2.766858 5.150159 13.483927 12.099019 2.165993 6.497369 12.284462 2.744067 1.119145 2.799047 3.304794 2.175629 4.277302 8.818269 7.401035 9.836816 9.361965 11.172748 10.766756 11.622026 2.567419 3.761734 1.801326 0.000000 4.620880 2.620050 10.791879 9.462360 2.171909 3.953719 9.603749 2.676377 2.951733 1.117082 4.152265 4.332212 2.181429 6.170670 4.765443 7.166130 6.792927 8.491477 8.188804 8.970344 2.538647 2.891411 3.317205 2.851512 0.000000 4.811870 2.613630 10.810058 9.456175 2.110488 3.978412 9.614626 3.399861 2.545991 1.105471 4.581342 3.995640 2.154295 6.198143 4.778274 7.178788 6.844657 8.514110 8.243883 9.011849 3.683565 3.758462 2.288423 2.876288 1.788247 0.000000 2.122678 5.920784 13.776913 12.996545 2.752183 6.642963 12.776576 2.177191 3.283999 4.104024 1.111405 2.681293 4.452649 8.988939 7.919407 10.322659 8.909620 11.401515 10.161415 11.361300 3.098418 2.479147 4.078504 3.995913 4.668063 4.806008 0.000000 2.061590 6.542299 14.391460 13.543536 3.441547 7.335863 13.373425 2.190837 3.849333 4.656637 1.102518 3.332493 5.199603 9.647624 8.547674 10.934376 9.634162 12.035312 10.887260 12.045591 2.484344 2.546420 4.889555 4.089111 4.809016 5.507817 1.810201 0.000000 2.062852 7.004233 15.344896 14.103684 3.440208 8.206186 14.191312 3.850605 2.191382 4.650275 3.332521 1.102443 5.855157 10.594627 9.253441 11.719582 10.941907 12.997252 12.313488 13.298652 4.089643 4.891063 2.554809 2.481087 5.076020 4.665306 3.667670 4.112765 0.000000 2.122918 6.224805 14.377185 13.344492 2.745480 7.224033 13.291226 3.277714 2.176587 4.093792 2.678380 1.111386 4.912278 9.603559 8.377384 10.823025 9.770845 12.014583 11.092826 12.167941 3.989347 4.074467 2.480881 3.095966 4.829383 4.229961 2.472751 3.666506 1.810692 0.000000 5.437304 2.127318 9.738034 8.863875 2.740723 2.669116 8.689945 3.606281 3.948280 2.184690 4.628851 4.893446 1.104350 4.974484 3.866583 6.240060 5.150696 7.373803 6.497659 7.516557 4.370164 3.308191 3.915267 4.677056 3.103971 2.493342 4.378828 5.475479 5.856452 4.660754 0.000000 5.285913 2.114021 9.681606 8.849601 2.803379 2.578002 8.646234 2.934638 4.254354 2.211172 4.202835 5.196796 1.105204 4.895639 3.816397 6.192343 5.018975 7.308166 6.365222 7.414799 3.474861 2.243401 4.629388 4.703738 2.566119 3.099504 4.212416 4.765279 6.221090 5.225980 1.802083 0.000000 8.979095 2.422012 6.285457 4.868497 6.114347 2.108576 5.048763 6.792360 7.083804 4.700424 8.231774 8.469015 3.886807 2.218632 1.101568 2.692296 3.512133 4.096988 4.680639 4.935551 6.950714 6.394660 6.911111 7.258328 4.649324 4.637338 8.331037 8.881902 9.257622 8.567786 4.315970 4.315369 0.000000 11.406877 4.813479 3.960245 2.412453 8.544793 4.034766 2.678041 9.161111 9.540607 7.154240 10.586360 10.910327 6.217920 2.199178 2.722792 1.094303 3.457651 2.165184 3.925929 3.448989 9.316957 8.653852 9.328138 9.717212 7.080775 7.073971 10.626899 11.184662 11.707044 10.954446 6.515397 6.502476 2.464724 0.000000 9.433340 4.002031 6.094786 6.085815 6.887988 2.577487 5.376691 7.176806 8.252088 6.011775 8.269512 9.203694 4.510875 2.174586 2.749791 3.435824 1.094433 3.889961 2.181408 3.447150 7.716335 6.338880 8.295899 8.781675 6.329557 6.394646 7.980644 8.749428 10.221793 8.967000 4.447752 4.277935 3.840236 4.358098 0.000000 13.697787 7.577580 2.432436 3.975995 11.018792 6.213612 2.693821 11.376802 12.291187 9.916993 12.572601 13.392529 8.546129 3.949658 5.419436 3.450949 3.454535 2.170789 2.200134 1.092854 11.767610 10.562673 12.202329 12.705507 10.053144 10.097485 12.338438 13.026122 14.356953 13.191913 8.551579 8.446191 6.003011 4.331161 4.368309 0.000000 11.872207 6.419972 4.847946 5.775269 9.390386 4.970676 4.663690 9.621416 10.758024 8.518758 10.653916 11.674768 7.022930 3.452790 4.705430 3.926797 2.171181 3.415742 1.094659 2.171941 10.149633 8.724226 10.775906 11.293285 8.795381 8.862641 10.304508 11.060403 12.701665 11.381519 6.908839 6.752534 5.643650 5.020573 2.512684 2.535192 0.000000 1.3856097 0.0736763 0.0709942 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= 215 215 215 215 215 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 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= 8877 LenP2D= 28165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.34D-04 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= 213 213 213 213 213 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -968.936778939860 -968.980720689280 -0.043941749420 -967.280967357314 1.699753331966 -969.080199805314 -1.799232448000 -969.243128650109 -0.162928844795 -969.058895342017 0.184233308092 -969.265780801947 -0.206885459930 -969.313965816138 -0.048185014191 -969.319265153323 -0.005299337185 -969.321296127939 -0.002030974616 -969.321331163479 -0.000035035540 -969.321333200642 -0.000002037163 -969.321141262784 0.000191937859 -969.321139407322 0.000001855462 -969.321142357465 -0.000002950143 -969.321142360195 -0.000000002730 -969.321142712114 -0.000000351919 -969.321142814533 -0.000000102419 -969.321142820587 -0.000000006054 -969.321142820894 -0.000000000307 -969.321142820908 -0.000000000015 -969.321142820902 0.000000000006 -969.321142821 22 9.663969468196e+02 -5.103907580507e+03 1.748503283203e+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= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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. -1.42510228e+00 8.34665105e-01 3.30379543e-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 30 31 32 33 34 35 36 37 8 8 8 8 7 7 7 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 -0.026961596 0.001803765 -0.019187742 -0.001528907 -0.030651365 -0.002130271 0.041642765 0.029625343 0.002830415 -0.010999287 -0.050059075 -0.007430247 0.006813291 0.003936444 0.007726774 0.005615507 0.016930096 0.002259981 0.003529834 -0.001779632 -0.000392104 -0.008279833 0.012916661 0.006773930 -0.003846256 0.003285883 0.010066652 0.008394148 -0.002479355 0.007397478 0.007991625 0.006970828 -0.006755302 -0.000903837 -0.013525818 0.006431684 -0.018056787 0.013483170 0.002486013 -0.036631267 -0.012566039 -0.000496562 0.031448544 -0.017294060 -0.003930285 0.005328194 -0.017411336 -0.002993793 0.004160180 0.030011239 0.004571861 -0.022747016 0.014515770 0.003229058 -0.002938980 0.004891367 0.000911891 0.014294898 0.015980492 0.001917684 -0.000312568 -0.004023187 -0.013370591 0.007964657 0.001563561 0.001742428 0.003298265 -0.003925376 0.005066748 -0.002971652 -0.007760778 -0.011286771 0.001446616 -0.005286885 -0.013370113 -0.001426521 -0.002971815 0.005536342 0.004596846 0.003918995 0.009685806 -0.003090978 0.001999945 -0.005421796 -0.005371331 -0.002516917 -0.002914182 0.003800665 0.002812581 0.010162417 -0.003129037 0.003872123 0.004913539 -0.003789128 0.006746923 -0.003585859 -0.002000670 0.001846750 0.000446410 0.003832426 -0.004748553 -0.000894577 -0.007372915 -0.001837157 0.000061793 0.006901024 -0.003679429 -0.000865672 0.001299081 0.005404843 0.000806961 0.050059075 0.012000810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -969.344926921187 -969.344927273821 -0.000000352635 -969.344710020767 0.000217253054 -969.344708262706 0.000001758061 -969.344710350349 -0.000002087643 -969.344710390689 -0.000000040341 -969.344710452264 -0.000000061575 -969.344710452518 -0.000000000254 -969.344710452932 -0.000000000414 -969.344710452954 -0.000000000023 -969.344710452964 -0.000000000009 -969.344710453 11 9.649135599542e+02 -5.044342110724e+03 1.719842726100e+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= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 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 1.13243 0.85935 0.95035 0.90170 1.13132 1.10512 1.16368 0.37074 0.28635 0.34460 1.13256 0.85910 0.96394 0.94475 0.91892 1.11113 1.31694 0.18291 0.35808 0.46687 1.13277 0.85882 0.99175 0.93107 0.99027 1.24783 1.04663 0.24486 0.38875 0.37086 1.13276 0.85882 0.99164 0.93044 1.36819 0.88522 1.03163 0.44992 0.19334 0.36324 1.15940 0.83092 0.82962 0.75174 0.89363 0.99883 1.11545 0.07207 0.17138 0.28043 1.16021 0.82978 0.92878 0.82065 0.84360 1.04854 0.86852 -0.01591 0.22297 0.28148 1.15967 0.83046 0.89530 0.64871 0.98619 0.96078 0.95903 0.13723 0.09769 0.30357 1.17433 0.81420 0.73408 0.61046 0.90566 0.88253 0.84804 0.10150 0.13265 0.13525 1.17434 0.81421 0.73478 0.60663 0.83994 0.85809 0.93525 0.06362 0.12610 0.19672 1.17432 0.81419 0.73313 0.63070 0.80350 0.88841 0.94766 0.03146 0.11675 0.21657 1.17441 0.81415 0.74445 0.61395 0.79881 0.83458 0.95369 0.07864 0.11587 0.18912 1.17441 0.81415 0.74453 0.61230 0.91143 0.85774 0.81729 0.14086 0.12509 0.11624 1.17445 0.81408 0.75393 0.59827 0.72687 0.87798 0.96984 0.04288 0.10861 0.20847 1.17438 0.81400 0.76010 0.41177 0.90719 0.91427 0.78148 -0.15080 -0.27236 0.19887 1.17436 0.81407 0.76969 0.52048 0.88336 0.93926 0.78224 0.04141 0.20474 0.21607 1.17436 0.81397 0.75175 0.59990 0.90842 0.95624 0.75469 0.12763 0.19318 0.22014 1.17441 0.81401 0.75713 0.57824 0.95423 0.91150 0.73434 0.13972 0.09790 0.20879 1.17440 0.81398 0.76956 0.35242 0.82860 0.89972 0.84451 -0.11020 -0.16852 0.20918 1.17441 0.81413 0.75614 0.53058 0.91029 0.94198 0.75664 -0.08412 0.14323 0.23714 1.17439 0.81407 0.75742 0.56172 0.96634 0.89978 0.74405 0.14725 0.08680 0.20762 0.50888 0.29412 0.51534 0.28092 0.51386 0.27209 0.50954 0.29529 0.51036 0.28846 0.51381 0.26441 0.51192 0.29444 0.51555 0.26790 0.51558 0.26809 0.51193 0.29393 0.51294 0.25884 0.51607 0.26968 0.50789 0.24079 0.50558 0.20801 0.51085 0.21328 0.50623 0.20426 0.51363 0.24432 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 O N N N 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 -0.245636 -0.255218 -0.203606 -0.205210 -0.103479 0.011381 0.021376 -0.338698 -0.349684 -0.356692 -0.317682 -0.314031 -0.275392 0.461118 -0.345686 -0.500275 -0.370273 0.386353 -0.180416 -0.359447 0.197005 0.203743 0.214053 0.195166 0.201185 0.221777 0.193633 0.216543 0.216333 0.194143 0.228214 0.214255 0.251314 0.286417 0.275866 0.289503 0.242047 0.00000 -1.36478793e+00 8.17094873e-01 2.70755166e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4689 2.0768 0.6882 4.1013 -171.2135 -110.4781 -117.0275 20.0972 -0.3075 -1.5366 -38.3071 22.4282 15.8789 20.0972 -0.3075 -1.5366 -84.4627 26.2758 -5.2182 -2.4023 65.8589 59.9552 7.7360 -2.1507 5.5037 15.4410 -21899.3431 -894.0707 -278.2363 989.4170 -301.1327 109.4143 -4.6589 -67.7745 -16.2564 -2875.3850 -2787.7796 -199.8023 -103.6719 21.0208 -20.0912 0 -969.3447105 4.698E-9 8.723E-5 -28.4804002,16.6748351,11.8055651,14.9417665,-0.228634,-1.14241 C01 [X(C13H17N3O4)] -1.3647879 0.8170949 0.2707552 @ 0.000034921 -0.000018826 0.000024966 0.000117712 -0.000050859 -0.000054261 -0.000324880 -0.000152322 -0.000010052 -0.000005859 0.000365959 0.000094065 0.000193496 0.000096208 -0.000067144 -0.000076147 -0.000119878 -0.000125261 0.000194089 -0.000115899 -0.000107735 0.000000225 -0.000093362 -0.000049174 -0.000041731 -0.000049830 -0.000038858 -0.000145585 0.000019482 0.000012923 -0.000076970 -0.000000797 0.000019292 0.000022094 0.000033157 0.000014245 0.000173906 0.000011510 0.000051226 0.000067196 -0.000007069 -0.000057470 -0.000225061 0.000115340 0.000242615 -0.000128743 -0.000001288 -0.000031287 -0.000131656 -0.000093431 -0.000004905 0.000252450 -0.000160611 -0.000008443 0.000102365 0.000115123 0.000012079 -0.000020902 0.000040976 0.000011842 0.000026222 0.000019903 0.000026191 -0.000022971 0.000038456 0.000039665 0.000000983 0.000015139 0.000012899 0.000015112 0.000003839 0.000034207 0.000051159 -0.000008110 -0.000031387 0.000003330 -0.000004269 -0.000037578 0.000012846 0.000001106 0.000012739 -0.000004807 -0.000009296 0.000006049 -0.000008144 0.000000921 0.000004169 -0.000000566 -0.000019543 -0.000002448 0.000000762 -0.000001005 -0.000001382 -0.000034956 0.000086268 0.000026889 -0.000044109 -0.000044403 -0.000053169 0.000013808 0.000006091 -0.000016136 0.000006461 0.000004795 0.000022567 0.000020115 -0.000012455 0.000004997 -0.000016166 -0.000011020 0.000023065 262.15679999999986 AuxInfo=1/0/N:19,17,20,8,9,10,11,12,13,16,15,14,18,6,5,7,3,4,1,2/E:(4,5)(7,8)(17,18)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:37OOO1O1NN2NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s4;s5;s5;s5;s1s8;s1s9;s2s10;;s6s14;s14;s14;s7s16;s17;s18s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000043745 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H17N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.15679999999986 0 1 AuxInfo=1/0/N:19,17,20,8,9,10,11,12,13,16,15,14,18,6,5,7,3,4,1,2/E:(4,5)(7,8)(17,18)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:37OOO1O1NN2NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s4;s5;s5;s5;s1s8;s1s9;s2s10;;s6s14;s14;s14;s7s16;s17;s18s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16216.inp" -scrdir="/scratch/" chk=000043745-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 000043745 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 16 14 14 14 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 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 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 0 2 2 2 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| 0.000377 0.000098 0.080817 0.028401 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.078849e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1390.2410805946 234 548 234 74 74 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 0 262.15679999999986 AuxInfo=1/0/N:19,17,20,8,9,10,11,12,13,16,15,14,18,6,5,7,3,4,1,2/E:(4,5)(7,8)(17,18)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:37OOO1O1NN2NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s4;s5;s5;s5;s1s8;s1s9;s2s10;;s6s14;s14;s14;s7s16;s17;s18s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.603836 0.000000 14.879007 8.384083 0.000000 13.816686 7.223716 2.280637 0.000000 2.908146 3.736999 12.069771 10.956746 0.000000 7.654257 1.449531 7.234354 6.364841 4.860152 0.000000 13.779974 7.228620 1.291003 1.291598 10.946144 6.162994 0.000000 2.483786 4.440411 12.551565 11.550547 1.487866 5.396960 11.470106 0.000000 2.483480 4.840749 13.205119 11.941781 1.487028 6.095943 12.039428 2.436642 0.000000 4.317188 2.407089 10.790656 9.565011 1.481460 3.703993 9.628009 2.479996 2.472810 0.000000 1.471823 5.837053 13.883314 12.974224 2.477462 6.709516 12.836756 1.537536 2.867997 3.822103 0.000000 1.472838 6.141248 14.467031 13.317352 2.475152 7.274124 13.339242 2.867219 1.537321 3.816070 2.404745 0.000000 5.290343 1.483140 9.612335 8.613455 2.480431 2.384927 8.515558 3.158329 3.779040 1.535603 4.448946 4.901120 0.000000 10.068136 3.669670 4.819001 4.186765 7.273962 2.419411 3.790988 7.768975 8.469947 6.057124 9.085161 9.681437 4.803288 0.000000 8.813408 2.269713 6.115311 5.078896 5.971512 1.316792 4.974884 6.555035 7.101268 4.676543 7.929180 8.378496 3.555438 1.470341 0.000000 11.291749 4.745637 3.647836 2.769272 8.456563 3.687895 2.490292 8.998852 9.567669 7.149761 10.366899 10.855859 6.027198 1.417808 2.485331 0.000000 10.247265 4.336528 5.020944 5.018063 7.591459 2.898438 4.282350 7.952828 8.901028 6.565395 9.135272 9.958585 5.136143 1.427050 2.537225 2.451373 0.000000 12.501905 6.042005 2.382834 2.383539 9.700613 4.854901 1.486754 10.184094 10.863406 8.447112 11.507279 12.102627 7.236230 2.437105 3.774831 1.408948 2.795600 0.000000 11.583445 5.738957 4.187644 4.803885 8.971576 4.305263 3.781393 9.289797 10.293316 7.970985 10.430384 11.319337 6.529833 2.463070 3.821918 2.832145 1.408167 2.420757 0.000000 12.665606 6.488626 2.775526 3.652517 9.960024 5.135569 2.495341 10.345160 11.219708 8.836748 11.567695 12.343509 7.482831 2.857196 4.327263 2.471945 2.452305 1.410571 1.413261 0.000000 2.768616 4.746769 12.802445 11.684622 2.159842 5.802145 11.689266 1.119545 2.736363 2.796993 2.178363 3.302250 3.701405 8.102582 6.841896 9.246642 8.408222 10.469886 9.751644 10.726571 0.000000 3.427934 4.100300 11.856486 11.004549 2.132368 4.813708 10.828344 1.105544 3.399336 2.703278 2.166714 3.858112 2.822714 7.109728 6.015185 8.388732 7.161623 9.498203 8.453834 9.559003 1.798936 0.000000 3.431064 4.812055 13.020483 11.696783 2.122461 6.081820 11.842485 3.394037 1.106346 2.680551 3.857568 2.170817 3.918966 8.374625 6.998743 9.407853 8.879977 10.715217 10.265542 11.130619 3.750470 4.233046 0.000000 2.766858 5.150159 13.483926 12.099018 2.165992 6.497368 12.284461 2.744066 1.119145 2.799047 3.304794 2.175629 4.277301 8.818268 7.401035 9.836816 9.361964 11.172747 10.766756 11.622026 2.567419 3.761734 1.801326 0.000000 4.620881 2.620050 10.791879 9.462360 2.171909 3.953718 9.603749 2.676377 2.951733 1.117082 4.152265 4.332212 2.181429 6.170670 4.765442 7.166130 6.792927 8.491477 8.188803 8.970344 2.538648 2.891412 3.317206 2.851512 0.000000 4.811870 2.613630 10.810057 9.456174 2.110488 3.978412 9.614626 3.399861 2.545992 1.105471 4.581343 3.995640 2.154294 6.198142 4.778273 7.178789 6.844657 8.514109 8.243883 9.011849 3.683565 3.758463 2.288424 2.876288 1.788247 0.000000 2.122678 5.920785 13.776913 12.996545 2.752183 6.642964 12.776576 2.177192 3.284000 4.104025 1.111405 2.681293 4.452649 8.988939 7.919407 10.322660 8.909621 11.401515 10.161416 11.361300 3.098418 2.479148 4.078505 3.995913 4.668064 4.806009 0.000000 2.061590 6.542299 14.391460 13.543536 3.441548 7.335863 13.373425 2.190838 3.849334 4.656638 1.102518 3.332494 5.199604 9.647624 8.547674 10.934377 9.634162 12.035312 10.887260 12.045591 2.484345 2.546421 4.889555 4.089111 4.809017 5.507817 1.810201 0.000000 2.062852 7.004233 15.344895 14.103683 3.440208 8.206186 14.191312 3.850605 2.191382 4.650275 3.332521 1.102442 5.855156 10.594627 9.253441 11.719583 10.941906 12.997252 12.313487 13.298652 4.089642 4.891063 2.554809 2.481087 5.076020 4.665306 3.667669 4.112765 0.000000 2.122919 6.224805 14.377185 13.344491 2.745480 7.224033 13.291226 3.277714 2.176587 4.093792 2.678381 1.111386 4.912277 9.603559 8.377384 10.823025 9.770845 12.014583 11.092826 12.167941 3.989346 4.074467 2.480880 3.095965 4.829383 4.229961 2.472752 3.666506 1.810692 0.000000 5.437304 2.127318 9.738034 8.863875 2.740722 2.669116 8.689945 3.606280 3.948279 2.184690 4.628850 4.893445 1.104349 4.974484 3.866584 6.240060 5.150696 7.373803 6.497659 7.516558 4.370163 3.308191 3.915267 4.677055 3.103970 2.493342 4.378829 5.475479 5.856451 4.660754 0.000000 5.285913 2.114022 9.681606 8.849601 2.803378 2.578002 8.646234 2.934637 4.254353 2.211172 4.202834 5.196795 1.105204 4.895639 3.816398 6.192344 5.018975 7.308167 6.365222 7.414799 3.474861 2.243401 4.629388 4.703737 2.566119 3.099504 4.212416 4.765279 6.221089 5.225979 1.802083 0.000000 8.979095 2.422012 6.285457 4.868496 6.114348 2.108576 5.048763 6.792360 7.083804 4.700425 8.231774 8.469015 3.886808 2.218632 1.101568 2.692296 3.512133 4.096987 4.680639 4.935551 6.950714 6.394660 6.911112 7.258328 4.649324 4.637338 8.331038 8.881903 9.257622 8.567786 4.315970 4.315371 0.000000 11.406877 4.813479 3.960244 2.412453 8.544793 4.034766 2.678041 9.161110 9.540607 7.154240 10.586359 10.910327 6.217920 2.199178 2.722792 1.094303 3.457651 2.165183 3.925929 3.448990 9.316957 8.653852 9.328139 9.717211 7.080775 7.073971 10.626899 11.184662 11.707043 10.954446 6.515397 6.502476 2.464723 0.000000 9.433340 4.002030 6.094786 6.085815 6.887988 2.577487 5.376690 7.176806 8.252088 6.011775 8.269512 9.203694 4.510876 2.174585 2.749791 3.435823 1.094433 3.889960 2.181407 3.447149 7.716335 6.338880 8.295900 8.781675 6.329556 6.394645 7.980645 8.749429 10.221793 8.967001 4.447752 4.277936 3.840236 4.358097 0.000000 13.697788 7.577579 2.432436 3.975996 11.018792 6.213613 2.693820 11.376802 12.291187 9.916993 12.572601 13.392529 8.546130 3.949659 5.419436 3.450948 3.454535 2.170790 2.200134 1.092854 11.767610 10.562673 12.202330 12.705506 10.053144 10.097484 12.338439 13.026122 14.356953 13.191913 8.551580 8.446191 6.003011 4.331160 4.368308 0.000000 11.872207 6.419971 4.847946 5.775269 9.390385 4.970676 4.663689 9.621415 10.758023 8.518758 10.653915 11.674767 7.022929 3.452789 4.705430 3.926796 2.171180 3.415742 1.094658 2.171941 10.149632 8.724225 10.775906 11.293284 8.795381 8.862640 10.304508 11.060403 12.701664 11.381518 6.908839 6.752534 5.643649 5.020572 2.512683 2.535192 0.000000 C13H17N3O4 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 0 262.15679999999986 AuxInfo=1/0/N:19,17,20,8,9,10,11,12,13,16,15,14,18,6,5,7,3,4,1,2/E:(4,5)(7,8)(17,18)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:37OOO1O1NN2NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s4;s5;s5;s5;s1s8;s1s9;s2s10;;s6s14;s14;s14;s7s16;s17;s18s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3856093 0.0736763 0.0709942 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= 8877 LenP2D= 28165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.34D-04 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= 213 213 213 213 213 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -968.959367077156 -969.009207485124 -0.049840407968 -966.335764384158 2.673443100966 -968.983181523681 -2.647417139523 -967.731245834566 1.251935689115 -969.312954620970 -1.581708786404 -969.338010396934 -0.025055775964 -969.339828267165 -0.001817870231 -969.344219214116 -0.004390946951 -969.344902198305 -0.000682984189 -969.344952513099 -0.000050314794 -969.344960316370 -0.000007803271 -969.344691793245 0.000268523125 -969.344690083930 0.000001709316 -969.344692387154 -0.000002303224 -969.344692208139 0.000000179014 -969.344692423174 -0.000000215035 -969.344692473828 -0.000000050654 -969.344692475582 -0.000000001754 -969.344692475704 -0.000000000123 -969.344692475759 -0.000000000055 -969.344692476 21 9.649136586805e+02 -5.044342198311e+03 1.719842766560e+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=384501149. 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= 7.89D+02 1.99D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 5.53D+02 5.28D+00. 111 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.58D+00 1.11D-01. 111 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.36D-03 3.54D-03. 77 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 2.83D-07 6.53D-05. 15 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.13D-11 6.64D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 5.76D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 538 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.241 -4.522 174.148 -4.098 -5.819 102.853 551.390 -29.922 383.933 -2.113 -29.092 168.145 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2260.800S 2017-05-10T10:58:28.000+02:00 -18.82051 -18.80584 -18.80580 -18.76318 -14.21633 -14.06923 -14.00621 -9.98405 -9.95755 -9.95682 -9.95596 -9.94676 -9.94602 -9.94486 -9.94415 -9.94216 -9.94128 -9.93577 -9.93062 -9.93032 -1.11479 -1.00069 -0.95954 -0.93697 -0.85211 -0.83525 -0.81371 -0.74812 -0.72333 -0.70546 -0.69117 -0.65033 -0.62707 -0.59868 -0.59314 -0.57142 -0.55350 -0.52148 -0.51100 -0.49713 -0.48799 -0.47367 -0.46287 -0.45655 -0.44734 -0.44686 -0.43052 -0.42643 -0.42209 -0.42118 -0.41815 -0.40957 -0.39352 -0.37656 -0.37352 -0.36124 -0.35863 -0.35476 -0.34760 -0.34067 -0.33756 -0.32742 -0.32118 -0.30715 -0.27843 -0.27293 -0.26602 -0.26209 -0.26168 -0.24940 -0.24363 -0.21880 -0.20833 -0.18035 -0.14412 -0.10382 -0.06165 -0.01806 0.00473 0.04341 0.05371 0.06413 0.07779 0.08012 0.08744 0.09584 0.09917 0.10346 0.10639 0.11917 0.12238 0.12501 0.12881 0.13051 0.13729 0.14560 0.14658 0.15530 0.16000 0.16489 0.17575 0.17685 0.18542 0.19100 0.19411 0.19624 0.20190 0.20668 0.21482 0.21861 0.22242 0.22853 0.23506 0.23765 0.24446 0.26293 0.27923 0.28171 0.28225 0.29654 0.30306 0.30808 0.31039 0.31531 0.32014 0.32353 0.33198 0.33851 0.34259 0.35108 0.35272 0.36027 0.36339 0.36406 0.36759 0.37260 0.37877 0.39002 0.40415 0.40866 0.41147 0.41917 0.44039 0.44710 0.45406 0.46038 0.47005 0.48388 0.48677 0.50388 0.52378 0.52963 0.53604 0.54798 0.56486 0.57401 0.59227 0.61409 0.62626 0.63641 0.64430 0.65543 0.67136 0.68122 0.71231 0.72688 0.72869 0.74006 0.76925 0.79415 0.81313 0.83103 0.83855 0.85703 0.87118 0.89341 0.89466 0.89857 0.90659 0.91507 0.93221 0.94589 0.95393 0.96340 0.97645 0.98590 0.99058 1.03387 1.04427 1.04756 1.07034 1.08462 1.10449 1.11454 1.11615 1.12935 1.15172 1.15354 1.17811 1.19365 1.20008 1.23768 1.24547 1.27618 1.32189 1.36797 1.42502 1.44329 1.47229 1.50790 1.54087 1.70169 1.73323 1.74407 22.23690 22.45248 22.49923 22.51899 22.52452 22.54394 22.57538 22.58728 22.61724 22.62437 22.64247 22.67375 22.74151 31.33629 31.45788 31.51810 41.44245 41.48935 41.51820 41.54688 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 O N N N 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 -0.245621 -0.255221 -0.203608 -0.205213 -0.103507 0.011382 0.021365 -0.338580 -0.349759 -0.356616 -0.317782 -0.313977 -0.275396 0.461117 -0.345691 -0.500334 -0.370253 0.386399 -0.180416 -0.359432 0.196989 0.203715 0.214064 0.195174 0.201168 0.221763 0.193650 0.216554 0.216321 0.194130 0.228210 0.214256 0.251316 0.286428 0.275859 0.289500 0.242045 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 O N N N C C C C C C C C C C C C C -0.245621 -0.255221 -0.203608 -0.205213 -0.103507 0.011382 0.021365 0.062124 0.059479 0.066315 0.092423 0.096474 0.167070 0.461117 -0.094376 -0.213906 -0.094393 0.386399 0.061629 -0.069932 0.00000 1.36755784e+00 8.19295738e-01 -2.48947809e-01 3.22241381e+02 -4.52205182e+00 1.74148110e+02 -4.09807128e+00 -5.81865566e+00 1.02853369e+02 -18.3723 -5.5065 -0.0006 0.0009 0.0009 5.8165 11.0824 13.1661 30.0023 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 -6.8467 11.1953 29.6760 50.6096 58.7222 67.1123 89.8381 131.6718 148.1500 156.7191 172.1989 187.6378 217.1481 236.5260 283.4877 303.7480 317.4470 347.0979 368.7787 391.4560 405.9613 424.6817 467.2907 472.1523 498.3202 534.3626 546.5969 598.4917 636.0484 671.3373 686.1363 703.6206 759.8539 779.9478 801.0761 811.5059 824.1530 841.8059 895.2804 902.5531 915.0243 915.9908 955.9677 960.8354 986.4455 990.8488 1002.3229 1006.4525 1028.2621 1051.2199 1061.1920 1079.1809 1084.2194 1091.1499 1092.3816 1111.1779 1137.7093 1150.4816 1174.4645 1191.2640 1201.2062 1209.2971 1232.0324 1249.1099 1269.3544 1286.7591 1294.8150 1298.3348 1311.6463 1331.3300 1337.4115 1348.7224 1365.9321 1371.2731 1372.2071 1391.8150 1398.9015 1434.2315 1444.1254 1449.1204 1451.9803 1460.9887 1474.6214 1478.6273 1486.8713 1552.8747 1586.4332 1616.8078 2864.8494 2871.9030 2894.4576 2955.3700 2959.2782 3004.5558 3029.8564 3037.9843 3039.1291 3070.3851 3080.1285 3081.5676 3084.9159 3149.7857 3166.9835 3170.0590 3188.6826 3.5537 6.5374 5.5313 6.4986 2.9137 6.1523 3.7910 5.1604 5.9337 5.0880 5.2328 4.0414 4.2235 1.8596 4.4912 4.4211 2.4228 7.6436 4.3417 2.8842 3.2590 3.2442 2.8740 6.0920 5.9327 4.8562 4.9570 2.1009 5.5349 8.1538 2.2681 5.5088 4.4079 6.4511 1.4683 2.2969 1.4549 1.5925 2.7599 3.3218 1.4772 6.6836 1.3867 1.5650 6.1645 6.6721 2.7910 1.3637 2.1814 2.5582 1.9039 2.3455 1.7840 1.7756 3.0786 2.2940 2.4963 1.7654 1.1456 1.0806 1.3630 3.7214 2.6437 1.3069 1.2582 1.2276 1.2905 1.3537 1.3815 1.4224 1.4652 1.3475 1.4807 2.4333 2.0434 3.1684 1.7915 3.8304 1.0822 1.0807 1.0970 1.0989 1.0800 2.8191 1.0855 6.4021 6.5839 7.0025 1.0706 1.0694 1.0693 1.0665 1.0665 1.0571 1.0900 1.0894 1.0894 1.0899 1.1086 1.0962 1.0980 1.0879 1.0922 1.0947 1.0966 0.0001 0.0005 0.0029 0.0098 0.0059 0.0163 0.0180 0.0527 0.0767 0.0736 0.0914 0.0838 0.1173 0.0613 0.2127 0.2403 0.1438 0.5426 0.3479 0.2604 0.3164 0.3447 0.3698 0.8002 0.8680 0.8170 0.8726 0.4434 1.3193 2.1652 0.6291 1.6069 1.4995 2.3121 0.5551 0.8912 0.5822 0.6649 1.3033 1.5943 0.7287 3.3040 0.7467 0.8512 3.5342 3.8595 1.6520 0.8139 1.3589 1.6656 1.2633 1.6095 1.2356 1.2456 2.1645 1.6688 1.9038 1.3767 0.9310 0.9035 1.1587 3.2065 2.3643 1.2014 1.1945 1.1976 1.2747 1.3444 1.4003 1.4854 1.5441 1.4442 1.6277 2.6958 2.2670 3.6162 2.0655 4.6423 1.3297 1.3371 1.3626 1.3819 1.3837 3.6315 1.4139 9.0959 9.7629 10.7850 5.1770 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