Gaussian 09 GINC-KIMIK2067 CBGUSER 000287008 EM64L-G09RevD.01 15-Apr-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 252.18339999999984 0 1 AuxInfo=1/0/N:14,15,16,19,20,17,18,10,5,6,12,7,13,8,11,9,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:38OO1NN2CCC3C3CC3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s4s6s7;s1;s7;s1s2s3;s10;s4s12;s9;s9;s9;s12;s13;s17;s18s19;s5;s5;s6;s6;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17370.inp" -scrdir="/scratch/" chk=000287008.chk nprocshared=4 mem=3GB #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 000287008 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 16 16 14 14 12 12 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 1 15.9949146 15.9949146 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 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 1.0078250 0 0 2 2 0 0 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 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 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 R39 R40 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 12 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 9 11 11 5 6 11 8 13 7 21 22 8 23 24 8 10 14 15 16 12 25 13 17 18 26 27 28 29 30 31 32 33 34 19 35 20 36 20 37 38 1.4971 1.373 1.2189 1.4989 1.4933 1.3846 1.3173 1.4032 1.5004 1.1134 1.1134 1.5095 1.1137 1.1137 1.4583 1.3613 1.5266 1.5208 1.5208 1.4391 1.0887 1.4248 1.4254 1.4293 1.0974 1.0974 1.0947 1.1034 1.0944 1.0959 1.0959 1.0944 1.1033 1.3755 1.0894 1.3742 1.0915 1.4234 1.0895 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 9 5 5 6 8 3 3 3 7 7 21 3 3 3 8 8 23 5 5 8 4 4 6 1 1 1 14 14 15 7 7 12 1 1 2 10 10 13 4 4 12 9 9 9 26 26 27 9 9 9 29 29 30 9 9 9 32 32 33 12 12 19 13 13 20 17 17 20 18 18 19 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 11 6 11 11 13 7 21 22 21 22 22 8 23 24 23 24 24 8 10 10 6 7 7 14 15 16 15 16 16 12 25 25 2 3 3 13 17 17 12 18 18 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 19 35 35 20 36 36 20 37 37 19 38 38 119.7603 113.2637 122.1156 124.6206 116.8018 103.2951 110.1424 110.1317 112.8157 112.8167 107.6099 102.9874 110.7007 110.7108 112.5628 112.5619 107.3462 110.1754 130.5099 119.3147 125.3081 124.4135 110.2784 99.6601 108.315 108.3206 113.0912 113.0935 113.2666 118.2731 122.4257 119.3012 125.8001 109.2738 124.9261 118.9795 122.1932 118.8272 122.2173 117.8775 119.9052 111.3396 111.3468 111.162 106.7011 108.0481 108.05 111.0486 111.6819 111.7515 107.3685 106.8279 107.92 111.7496 111.6824 111.051 107.9179 106.8255 107.372 120.3229 118.8344 120.8427 119.6701 118.383 121.947 120.6216 120.664 118.7144 120.6531 120.5807 118.7662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 11 11 11 9 9 6 6 6 11 11 11 5 5 5 11 11 11 5 5 6 6 13 13 8 8 3 3 21 21 22 22 3 3 23 23 24 24 5 5 10 10 5 5 8 8 1 1 1 15 15 15 16 16 16 1 1 1 14 14 14 16 16 16 1 1 1 14 14 14 15 15 15 7 7 25 25 10 10 17 17 10 10 13 13 4 4 12 12 12 12 35 35 13 13 36 36 17 17 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 9 9 9 11 11 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 8 8 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 14 15 16 2 3 7 21 22 7 21 22 8 23 24 8 23 24 1 2 1 2 6 7 12 18 8 10 8 10 8 10 4 7 4 7 4 7 4 6 4 6 12 25 12 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 13 17 13 17 4 18 4 18 19 35 19 35 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 38 179.9967 -61.6174 61.6062 0.0331 -179.9555 0.013 -120.7226 120.7444 179.9165 59.1809 -59.3521 -0.013 -120.5502 120.5281 -179.9137 59.5491 -59.3725 -179.9421 0.0692 -0.0499 179.9615 179.9996 -0.0001 -0.0001 -180.0 -0.0075 179.9915 118.8924 -61.1086 -118.8951 61.1039 -179.992 0.0078 -60.7393 119.2605 60.7437 -119.2565 179.9996 -0.0002 0.0005 -179.9993 -179.9995 0.0005 -0.0006 179.9994 59.3689 -59.5745 179.8936 -55.4085 -174.3519 65.1161 174.1538 55.2104 -65.3216 66.5313 -173.6527 -52.6465 175.9991 -64.1848 56.8213 -53.6503 66.1657 -172.8281 52.5802 173.5827 -66.5948 -56.892 64.1105 -176.067 172.7587 -66.2389 53.5836 0.0004 -179.9998 -179.9996 0.0003 0.0 179.9998 -179.9999 0.0 -179.9998 0.0001 0.0 179.9999 179.9999 0.0 0.0 -179.9999 0.0 180.0 -179.9999 0.0 0.0 180.0 179.9999 -0.0001 0.0 180.0 -180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10278 LenP2D= 32873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.43D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00393 0.00414 0.00479 0.00490 0.00810 0.00993 0.01282 0.01310 0.01465 0.01680 0.01732 0.01770 0.01897 0.01948 0.01958 0.02084 0.02099 0.02125 0.02163 0.02226 0.02276 0.02771 0.03832 0.04080 0.04360 0.05527 0.05623 0.05658 0.05659 0.05706 0.05803 0.05861 0.06964 0.07081 0.07156 0.08258 0.08294 0.08449 0.08876 0.09800 0.14446 0.15488 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16044 0.16052 0.16301 0.16906 0.18939 0.21194 0.22009 0.23148 0.23548 0.23730 0.24108 0.24359 0.24827 0.25003 0.25016 0.25616 0.27269 0.28472 0.30113 0.30354 0.30581 0.31689 0.31860 0.32211 0.32226 0.32238 0.32303 0.32825 0.33057 0.33465 0.33490 0.33973 0.34075 0.34137 0.34231 0.34319 0.34341 0.34612 0.34763 0.34820 0.34881 0.34928 0.35445 0.37441 0.38285 0.39342 0.40501 0.41332 0.41890 0.42846 0.47841 0.48172 0.49466 0.51360 0.52268 0.58916 0.87128 RFO step: Lambda=-3.79944946D-07. 1 2 3 0.00195615 0.00000279 0.00000000 0.00000096 0.00000017 0.00000017 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 R39 R40 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 A67 A68 A69 A70 A71 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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.87899 2.65210 2.39006 2.80999 2.80152 2.59881 2.52792 2.63588 2.85783 2.09286 2.09286 2.86585 2.09021 2.09021 2.71907 2.62568 2.90773 2.91425 2.91424 2.71595 2.07200 2.74658 2.70603 2.70199 2.08566 2.08567 2.08748 2.08102 2.08922 2.08743 2.08743 2.08922 2.08102 2.64042 2.07282 2.64118 2.06792 2.70482 2.07003 2.07007 2.09258 1.99758 2.09562 2.18998 2.03057 1.78817 1.93227 1.93226 1.97384 1.97383 1.86449 1.78383 1.95050 1.95052 1.95581 1.95582 1.86902 1.92491 2.28286 2.07542 2.16449 2.18841 1.93029 1.77776 1.91007 1.91013 1.94623 1.94625 1.96402 2.06728 2.12763 2.08827 2.20633 1.91729 2.15957 2.06650 2.14072 2.07596 2.13819 2.06383 2.08116 1.93092 1.93098 1.91776 1.89228 1.89554 1.89552 1.93440 1.90983 1.92718 1.89984 1.90411 1.88766 1.92718 1.90980 1.93446 1.88767 1.90401 1.89990 2.10480 2.07694 2.10145 2.10231 2.05238 2.12850 2.10018 2.09632 2.08669 2.10196 2.09520 2.08602 -3.14151 -1.07981 1.07992 0.00088 3.13985 -0.00006 -2.10946 2.10931 3.14111 1.03171 -1.03270 0.00007 -2.09439 2.09454 -3.14108 1.04765 -1.04660 -3.14013 -0.00108 0.00099 3.14004 -3.14159 0.00001 -0.00002 3.14156 0.00003 -3.14157 2.08051 -1.06109 -2.08043 1.06116 3.14155 -0.00005 -1.05090 2.09069 1.05078 -2.09081 -3.14158 0.00001 0.00001 -3.14158 3.14158 -0.00001 -0.00002 3.14158 1.04813 -1.04927 3.14101 -0.98751 -3.08490 1.10538 3.08383 0.98644 -1.10647 1.15424 -3.03362 -0.95779 3.10762 -1.08024 0.99559 -0.97344 1.12188 -3.08547 0.95690 3.03272 -1.15505 -0.99652 1.07930 -3.10847 3.08455 -1.12281 0.97260 0.00001 -3.14157 -3.14159 0.00001 0.00001 -3.14157 -3.14159 0.00002 3.14157 -0.00001 -0.00001 3.14159 -3.14159 0.00000 -0.00001 3.14158 0.00000 3.14159 3.14158 -0.00001 -0.00001 3.14159 -3.14159 0.00000 0.00001 -3.14158 -3.14158 0.00001 -0.00009 0.00006 0.00000 0.00000 0.00000 0.00008 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00007 -0.00004 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00004 0.00004 0.00000 0.00002 0.00004 0.00004 0.00003 0.00003 0.00002 0.00005 0.00002 0.00005 0.00001 0.00006 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00009 0.00010 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00010 0.00009 -0.00009 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00005 -0.00014 -0.00003 -0.00004 -0.00007 -0.00008 0.00011 0.00011 0.00014 -0.00003 0.00004 0.00007 -0.00029 0.00006 0.00004 -0.00002 0.00014 0.00006 -0.00029 0.00006 0.00004 -0.00011 0.00007 0.00009 -0.00004 -0.00005 -0.00009 0.00002 0.00007 0.00004 -0.00008 0.00004 0.00018 0.00010 0.00026 -0.00089 0.00118 -0.00005 -0.00001 -0.00008 0.00015 0.00019 0.00012 0.00005 0.00000 0.00009 -0.00017 -0.00022 -0.00012 -0.00112 0.00089 -0.00089 0.00112 0.00000 0.00000 0.00000 0.00001 0.00003 0.00004 -0.00016 -0.00015 0.00018 0.00019 -0.00003 -0.00003 -0.00017 -0.00017 0.00014 0.00015 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00014 0.00007 0.00002 0.00016 0.00010 0.00000 0.00014 0.00008 0.00171 0.00187 0.00195 0.00147 0.00163 0.00171 0.00148 0.00164 0.00172 -0.00188 -0.00179 -0.00164 -0.00165 -0.00156 -0.00141 -0.00167 -0.00158 -0.00143 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 -0.00040 0.00004 -0.00006 0.00010 0.00008 0.00008 0.00005 -0.00013 -0.00007 -0.00005 -0.00005 -0.00011 -0.00006 -0.00007 0.00000 0.00013 -0.00007 0.00002 0.00004 -0.00002 0.00006 0.00010 0.00007 0.00003 0.00012 0.00012 0.00000 0.00006 0.00006 0.00007 0.00007 0.00006 0.00006 0.00007 0.00007 0.00007 0.00003 0.00017 0.00003 0.00004 0.00012 0.00005 0.00000 -0.00004 0.00001 -0.00009 -0.00004 0.00003 0.00003 0.00002 0.00005 -0.00006 -0.00005 -0.00011 0.00010 0.00011 0.00000 0.00007 -0.00012 0.00006 0.00002 -0.00006 0.00004 -0.00004 -0.00003 0.00004 0.00003 0.00002 -0.00001 -0.00004 -0.00003 0.00006 0.00009 -0.00016 0.00007 -0.00005 0.00002 0.00004 0.00009 -0.00007 -0.00002 -0.00004 -0.00006 -0.00006 0.00001 0.00008 0.00008 0.00009 0.00003 -0.00001 0.00003 -0.00017 0.00003 -0.00001 0.00004 0.00009 0.00003 -0.00017 0.00002 -0.00001 -0.00007 0.00008 0.00002 -0.00004 0.00002 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00026 0.00025 0.00024 -0.00172 0.00240 -0.00007 -0.00004 -0.00009 0.00013 0.00016 0.00011 0.00007 0.00001 0.00012 -0.00014 -0.00020 -0.00009 -0.00213 0.00185 -0.00191 0.00207 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00004 -0.00005 -0.00004 0.00005 0.00005 -0.00005 -0.00004 -0.00009 -0.00008 0.00006 0.00007 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00003 -0.00001 0.00004 0.00002 -0.00003 0.00003 0.00000 0.00067 0.00078 0.00083 0.00062 0.00073 0.00078 0.00065 0.00077 0.00082 -0.00082 -0.00077 -0.00066 -0.00081 -0.00075 -0.00065 -0.00085 -0.00079 -0.00069 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.87859 2.65214 2.39001 2.81009 2.80160 2.59888 2.52797 2.63574 2.85776 2.09281 2.09281 2.86574 2.09015 2.09014 2.71907 2.62580 2.90766 2.91427 2.91427 2.71592 2.07206 2.74668 2.70610 2.70201 2.08578 2.08579 2.08749 2.08108 2.08928 2.08751 2.08750 2.08928 2.08109 2.64049 2.07289 2.64126 2.06795 2.70499 2.07005 2.07011 2.09270 1.99762 2.09562 2.18994 2.03057 1.78808 1.93223 1.93229 1.97388 1.97385 1.86454 1.78377 1.95045 1.95041 1.95591 1.95593 1.86902 1.92498 2.28274 2.07547 2.16451 2.18835 1.93032 1.77772 1.91004 1.91016 1.94626 1.94627 1.96400 2.06724 2.12761 2.08833 2.20642 1.91713 2.15964 2.06645 2.14074 2.07600 2.13828 2.06376 2.08114 1.93088 1.93092 1.91769 1.89229 1.89562 1.89561 1.93449 1.90986 1.92718 1.89988 1.90393 1.88769 1.92717 1.90984 1.93455 1.88770 1.90384 1.89992 2.10479 2.07687 2.10153 2.10233 2.05233 2.12853 2.10014 2.09636 2.08668 2.10197 2.09520 2.08601 -3.14126 -1.07956 1.08016 -0.00083 -3.14094 -0.00013 -2.10950 2.10922 3.14123 1.03187 -1.03260 0.00014 -2.09438 2.09466 -3.14122 1.04746 -1.04669 3.14092 0.00077 -0.00092 -3.14107 -3.14158 0.00000 -0.00002 3.14157 0.00007 -3.14152 2.08046 -1.06113 -2.08038 1.06121 3.14150 -0.00008 -1.05099 2.09061 1.05084 -2.09074 -3.14158 0.00001 0.00002 -3.14158 3.14158 -0.00001 -0.00002 3.14158 1.04808 -1.04927 3.14099 -0.98751 -3.08486 1.10540 3.08381 0.98647 -1.10646 1.15491 -3.03284 -0.95696 3.10824 -1.07951 0.99637 -0.97279 1.12265 -3.08466 0.95608 3.03195 -1.15571 -0.99733 1.07854 -3.10912 3.08371 -1.12361 0.97192 0.00000 -3.14158 -3.14159 0.00001 0.00002 -3.14157 -3.14158 0.00002 3.14157 -0.00001 -0.00001 3.14159 3.14159 -0.00001 -0.00001 3.14158 0.00000 3.14159 3.14158 -0.00001 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14158 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000023 0.008547 0.001957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.084230e-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 R39 R40 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 12 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 9 11 11 5 6 11 8 13 7 21 22 8 23 24 8 10 14 15 16 12 25 13 17 18 26 27 28 29 30 31 32 33 34 19 35 20 36 20 37 38 1.5235 1.4034 1.2648 1.487 1.4825 1.3752 1.3377 1.3948 1.5123 1.1075 1.1075 1.5165 1.1061 1.1061 1.4389 1.3894 1.5387 1.5422 1.5421 1.4372 1.0965 1.4534 1.432 1.4298 1.1037 1.1037 1.1046 1.1012 1.1056 1.1046 1.1046 1.1056 1.1012 1.3972 1.0969 1.3977 1.0943 1.4313 1.0954 1.0954 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 A67 A68 A69 A70 A71 9 5 5 6 8 3 3 3 7 7 21 3 3 3 8 8 23 5 5 8 4 4 6 1 1 1 14 14 15 7 7 12 1 1 2 10 10 13 4 4 12 9 9 9 26 26 27 9 9 9 29 29 30 9 9 9 32 32 33 12 12 19 13 13 20 17 17 20 18 18 19 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 11 6 11 11 13 7 21 22 21 22 22 8 23 24 23 24 24 8 10 10 6 7 7 14 15 16 15 16 16 12 25 25 2 3 3 13 17 17 12 18 18 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 19 35 35 20 36 36 20 37 37 19 38 38 119.896 114.4528 120.0704 125.4768 116.3428 102.4546 110.711 110.7103 113.0929 113.0922 106.8275 102.206 111.7552 111.7564 112.0598 112.0602 107.0869 110.2893 130.7981 118.9126 124.016 125.3868 110.5973 101.8581 109.4392 109.4422 111.5109 111.5122 112.5298 118.4464 121.9045 119.6492 126.4131 109.8526 123.7341 118.4019 122.6542 118.9438 122.5095 118.2485 119.242 110.6334 110.6369 109.8794 108.4198 108.6064 108.6055 110.833 109.4252 110.4195 108.8531 109.0972 108.1551 110.4194 109.4235 110.8366 108.1555 109.0918 108.8562 120.596 118.9998 120.4042 120.4533 117.5925 121.9542 120.3312 120.1104 119.5584 120.4337 120.0459 119.5203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 11 11 11 9 9 6 6 6 11 11 11 5 5 5 11 11 11 5 5 6 6 13 13 8 8 3 3 21 21 22 22 3 3 23 23 24 24 5 5 10 10 5 5 8 8 1 1 1 15 15 15 16 16 16 1 1 1 14 14 14 16 16 16 1 1 1 14 14 14 15 15 15 7 7 25 25 10 10 17 17 10 10 13 13 4 4 12 12 12 12 35 35 13 13 36 36 17 17 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 9 9 9 11 11 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 8 8 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 14 15 16 2 3 7 21 22 7 21 22 8 23 24 8 23 24 1 2 1 2 6 7 12 18 8 10 8 10 8 10 4 7 4 7 4 7 4 6 4 6 12 25 12 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 13 17 13 17 4 18 4 18 19 35 19 35 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 -179.9955 -61.8686 61.8748 0.0506 -180.0999 -0.0036 -120.863 120.8546 179.9722 59.1128 -59.1696 0.0039 -119.9996 120.0084 -179.9703 60.0262 -59.9658 180.0838 -0.0618 0.0567 -180.0889 -179.9996 0.0004 -0.0011 179.998 0.0017 -179.9985 119.2044 -60.7958 -119.1998 60.8 179.9974 -0.0026 -60.2122 119.7878 60.2053 -119.7947 -179.9994 0.0006 0.0007 -179.9992 179.9991 -0.0007 -0.0011 179.9991 60.0533 -60.1185 179.9668 -56.5799 -176.7517 63.3336 176.6907 56.5188 -63.3958 66.1329 -173.8137 -54.8775 178.0535 -61.893 57.0432 -55.7743 64.2792 -176.7846 54.8266 173.7623 -66.1793 -57.0965 61.8391 -178.1024 176.732 -64.3324 55.7261 0.0005 -179.999 -179.9998 0.0008 0.0006 -179.9984 -179.9999 0.0011 179.9987 -0.0008 -0.0008 179.9997 180.0004 0.0 -0.0005 179.9991 0.0 179.9999 179.9995 -0.0006 -0.0003 179.9997 180.0 0.0 0.0006 -179.9994 -179.9994 -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 = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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6.371884 1.542152 7.882583 3.068170 8.878006 8.654925 2.546769 0.000000 2.502663 3.076616 4.297374 7.475811 5.402322 5.009607 6.557298 6.374557 1.542148 7.886008 3.068284 8.881655 8.658337 2.546785 2.564947 0.000000 8.235526 7.976780 6.074211 3.780103 5.145955 5.707877 3.760134 4.199234 9.739612 2.517349 7.414747 1.431970 2.485447 10.373606 10.253520 10.257467 0.000000 7.655381 8.237836 5.957574 2.424436 5.702658 4.945045 4.220782 3.625829 9.158619 3.788073 7.303851 2.487412 1.429831 9.374276 9.868479 9.872016 2.844907 0.000000 9.161602 9.153680 7.111674 4.241544 6.348425 6.513998 4.885396 5.007301 10.683236 3.786795 8.480361 2.457560 2.847372 11.167790 11.258309 11.262357 1.397249 2.455365 0.000000 8.904283 9.268701 7.061239 3.708530 6.582778 6.191582 5.070502 4.775870 10.420921 4.285480 8.431210 2.848915 2.454299 10.713489 11.083278 11.087138 2.453757 1.397654 1.431330 0.000000 4.067965 2.835787 2.145336 4.424435 1.107492 3.246589 2.197141 3.190931 5.250813 3.040880 2.795888 4.357369 4.881667 6.403690 5.326657 5.741024 5.492066 6.292887 6.745794 7.088414 0.000000 4.069003 2.837213 2.145329 4.424405 1.107494 3.246529 2.197134 3.190896 5.252721 3.040893 2.796254 4.357378 4.881659 6.405579 5.740941 5.331111 5.492090 6.292891 6.745820 7.088434 1.778547 0.000000 2.734172 4.093666 2.153321 2.887048 3.250875 1.106093 3.190835 2.187087 4.137984 4.422904 2.898169 4.842534 4.179430 4.371023 5.207210 4.750128 6.247858 5.223524 6.955504 6.516061 4.138441 3.736518 0.000000 2.732556 4.092727 2.153334 2.887012 3.250943 1.106090 3.190882 2.187090 4.135506 4.422951 2.897824 4.842550 4.179409 4.368143 4.746345 5.206144 6.247871 5.223470 6.955490 6.516015 3.736686 4.138447 1.779276 0.000000 6.566572 5.684060 4.294050 3.984454 2.964795 4.608002 2.177865 3.449291 7.952219 1.096454 5.442068 2.197022 3.480374 8.905052 8.308560 8.312053 2.763845 4.678478 4.153554 4.941195 3.122416 3.122445 5.314550 5.314614 0.000000 2.602506 4.738423 4.652430 6.709236 6.103412 4.506391 6.754800 5.987870 2.186917 8.119781 3.945937 8.734893 8.069978 1.103684 2.776414 3.507115 10.158835 9.013946 10.886425 10.366246 6.386246 6.632436 4.341201 3.954557 8.852127 0.000000 2.603143 4.739150 4.654103 6.712493 6.105534 4.508634 6.757631 5.990793 2.186964 8.122942 3.946536 8.738397 8.073508 1.103687 3.507162 2.776018 10.162528 9.017650 10.890300 10.370116 6.632771 6.389806 3.959401 4.340630 8.855194 1.790542 0.000000 3.370637 5.103415 5.641370 8.115906 7.041987 5.771720 7.905997 7.288252 2.178030 9.295129 4.634033 10.036342 9.466289 1.104649 2.819442 2.819976 11.467566 10.471269 12.271651 11.814553 7.335699 7.338073 5.457331 5.454039 9.935392 1.793424 1.793416 0.000000 2.807907 2.429186 4.112072 7.532479 4.967802 5.105203 6.267148 6.329910 2.190637 7.528829 2.839957 8.646736 8.605438 3.506234 1.101227 2.795217 9.972552 9.897761 11.069096 11.034711 4.753324 5.214498 5.433181 4.992074 7.821109 3.785039 4.351271 3.828913 0.000000 3.459862 4.006864 5.373239 8.526156 6.473602 6.052543 7.649512 7.447827 2.175906 8.979612 4.110840 9.977820 9.732554 2.801949 1.105568 2.842660 11.356183 10.926884 12.356178 12.159311 6.388022 6.752358 6.166122 5.764656 9.390216 3.132785 3.820870 2.622532 1.794943 0.000000 2.711361 3.559459 4.324445 7.180896 5.446778 4.845749 6.451692 6.168619 2.187943 7.756692 3.326914 8.660351 8.365023 2.778023 1.104622 3.519636 10.026877 9.518938 10.970334 10.739706 5.295604 5.983941 5.175785 4.361313 8.242004 2.549831 3.781214 3.158964 1.796903 1.789838 0.000000 2.711015 3.560034 4.326135 7.185433 5.449813 4.848108 6.455976 6.172630 2.187935 7.761773 3.326380 8.665930 8.370347 2.778457 3.519612 1.104619 10.032938 9.524550 10.976645 10.745810 5.984845 5.300495 4.365593 5.175356 8.247105 3.781218 2.549866 3.160417 3.798855 3.853198 4.353917 0.000000 3.459835 4.008038 5.374520 8.528639 6.475806 6.053865 7.652218 7.450125 2.175878 8.982842 4.111112 9.981202 9.735593 2.801501 2.843069 1.105566 11.359915 10.930021 12.359965 12.162826 6.752201 6.392714 5.768281 6.164422 9.393625 3.820743 3.131400 2.622628 3.179127 2.674363 3.853286 1.789840 0.000000 2.808404 2.430740 4.114238 7.536100 4.970963 5.107533 6.270941 6.333323 2.190681 7.533129 2.840641 8.651226 8.609621 3.506288 2.794909 1.101229 9.977355 9.902045 11.073975 11.039355 5.215414 4.758674 4.996045 5.433049 7.825501 4.351265 3.785013 3.829133 2.573026 3.177944 3.798906 1.796842 1.794979 0.000000 8.699776 8.142731 6.461318 4.674493 5.335284 6.326647 4.127608 4.866189 10.168481 2.750672 7.740570 2.185562 3.477367 10.932759 10.603074 10.607094 1.096887 3.941794 2.169511 3.451871 5.553052 5.553084 6.919489 6.919520 2.542290 10.768980 10.772612 12.009785 10.214113 11.702660 10.424514 10.430617 11.706549 10.219011 0.000000 7.675921 8.563407 6.238536 2.609735 6.233006 5.034646 4.829276 3.939678 9.134029 4.646715 7.523569 3.466090 2.165950 9.168460 9.906676 9.909968 3.938919 1.094297 3.460737 2.183991 6.871725 6.871724 5.174587 5.174504 5.614913 8.752890 8.756508 10.244691 10.056393 10.926613 9.516195 9.521488 10.929451 10.060383 5.035776 0.000000 10.224662 10.119649 8.139188 5.336606 7.294673 7.594231 5.869733 6.082881 11.743842 4.678556 9.500030 3.451415 3.942683 12.254589 12.293922 12.298131 2.165155 3.440539 1.095410 2.189873 7.635854 7.635887 8.038393 8.038382 4.864834 11.975218 11.979182 13.357904 12.068621 13.394988 12.006425 12.012982 13.398975 12.073669 2.501913 4.361510 0.000000 9.817984 10.302010 8.062050 4.587593 7.650725 7.105515 6.139239 5.747304 11.323043 5.380911 9.423249 3.944258 3.448074 11.521270 12.011933 12.015836 3.439029 2.164850 2.189479 1.095434 8.162550 8.162573 7.364258 7.364197 6.019781 11.136186 11.140124 12.614408 12.013551 13.075382 11.635115 11.641332 13.078924 12.018224 4.348353 2.525356 2.511463 0.000000 1.1671437 0.1311316 0.1213266 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= 225 225 225 225 225 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10238 LenP2D= 32675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.57D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 224 224 224 225 225 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -878.948346278237 -878.953509504481 -0.005163226244 -879.207684807052 -0.254175302572 -879.068160675350 0.139524131702 -879.304488055341 -0.236327379990 -879.329001917126 -0.024513861786 -879.330238731655 -0.001236814529 -879.330384154131 -0.000145422476 -879.330395727259 -0.000011573128 -879.330397943196 -0.000002215937 -879.330327709889 0.000070233307 -879.330327854229 -0.000000144340 -879.330327947352 -0.000000093124 -879.330328106141 -0.000000158788 -879.330328116296 -0.000000010155 -879.330328117000 -0.000000000704 -879.330328117054 -0.000000000054 -879.330328117072 -0.000000000019 -879.330328117 18 8.756935432417e+02 -4.995076618525e+03 1.766853494333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.94735382e-01 7.13134091e-02 -2.86357973e-04 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 8 8 7 7 6 6 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 1 -0.005930861 -0.016482468 0.000051048 0.023415398 0.060637892 -0.000168102 -0.011244303 -0.001654522 -0.000049886 -0.012546348 -0.012103819 0.000028446 0.014330289 0.003185434 0.000014505 0.010562763 -0.001324891 0.000020257 0.021330824 -0.017338287 0.000049159 0.006342023 0.021033190 -0.000046076 -0.004392484 -0.006351458 0.000007268 -0.018900246 0.002870239 -0.000010714 -0.040293305 -0.036293070 0.000157011 -0.000843477 0.013171129 -0.000032458 0.009413646 -0.017321918 0.000043076 0.005266123 -0.005796525 0.000004503 0.003146890 0.011546102 -0.007793414 0.003142534 0.011571148 0.007720974 0.009436627 0.009767130 -0.000022077 0.016786949 -0.004936984 0.000014243 -0.014192265 -0.006094265 0.000012751 -0.017163912 0.001248045 -0.000005798 -0.000442806 -0.000733873 0.003591673 -0.000457508 -0.000743610 -0.003595462 -0.002314142 0.001030795 -0.004238596 -0.002307644 0.001061488 0.004228215 -0.000804051 0.005107996 -0.000012122 -0.001535200 0.000552601 -0.004806170 -0.001527408 0.000564407 0.004820538 0.007109952 -0.000728921 -0.000007191 0.000480608 -0.000817272 0.001964314 0.007063968 -0.002981485 0.000939504 -0.002490661 -0.005385835 -0.003451438 -0.002494230 -0.005362517 0.003471719 0.007057268 -0.002987674 -0.000931741 0.000480154 -0.000817054 -0.001960005 -0.001140553 0.004883107 -0.000012109 0.001800857 -0.001193935 0.000002911 -0.003671343 0.002158604 -0.000005463 -0.002474127 -0.002938924 0.000006707 0.060637892 0.010448762 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -879.339756470674 -879.340140991970 -0.000384521295 -879.340140522949 0.000000469021 -879.340142078644 -0.000001555696 -879.340104157471 0.000037921174 -879.340104080857 0.000000076614 -879.340104419379 -0.000000338522 -879.340104526432 -0.000000107053 -879.340104547344 -0.000000020912 -879.340104548639 -0.000000001295 -879.340104548640 -0.000000000001 -879.340104548665 -0.000000000025 -879.340104549 12 8.750209046587e+02 -4.970199537992e+03 1.754826595662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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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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 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|38 H 1S|2S 1.13237 0.85931 0.94259 0.92344 1.02358 1.11465 1.28068 0.25298 0.31529 0.49180 1.13250 0.85921 0.96757 0.86713 1.24561 1.05972 1.08280 0.41079 0.27316 0.42079 1.15914 0.83114 0.81691 0.68019 0.95031 0.93079 1.21266 0.08722 0.08649 0.43831 1.15975 0.83027 0.88546 0.77349 0.92813 1.15664 0.83917 -0.14231 0.26960 0.27289 1.17428 0.81420 0.73081 0.67057 0.82052 0.86049 0.97206 0.08499 0.10337 0.24018 1.17428 0.81416 0.73365 0.65115 0.85623 0.82266 0.97328 0.07693 0.06708 0.23562 1.17435 0.81389 0.75502 0.40497 0.92436 0.90388 0.77577 -0.14627 -0.11892 0.21859 1.17440 0.81383 0.76588 0.43465 0.90324 0.90024 0.76255 -0.01806 0.22160 0.22253 1.17462 0.81395 0.75693 0.43471 0.63771 0.90935 0.90823 0.02232 -0.01402 0.00953 1.17436 0.81394 0.74981 0.57956 0.92474 0.94388 0.75007 0.05628 0.22002 0.22908 1.17448 0.81434 0.79775 0.13880 0.85831 0.83208 0.79169 0.04284 0.05895 0.15622 1.17434 0.81390 0.75783 0.39549 0.92639 0.91002 0.77419 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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 O O N N C C 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 H -0.336704 -0.319261 -0.193169 0.026919 -0.471460 -0.405036 0.294368 -0.180856 0.346685 -0.441728 0.334523 0.437650 -0.055356 -0.703707 -0.713457 -0.713438 -0.405763 -0.325298 -0.247834 -0.225514 0.255266 0.255227 0.257248 0.257271 0.256761 0.226494 0.226491 0.203996 0.271429 0.207878 0.217567 0.217610 0.207894 0.271351 0.235881 0.265501 0.231144 0.233424 0.00000 -6.28868764e-01 3.62799552e-03 -8.58182067e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5984 0.0092 -0.0022 1.5985 -97.2556 -117.1154 -119.7830 -13.1635 0.0298 -0.0050 14.1291 -5.7307 -8.3983 -13.1635 0.0298 -0.0050 -94.5672 -2.2290 0.0563 -59.7681 -40.5226 -0.0161 4.1162 -2.2198 -0.0088 0.1585 -8957.7377 -1108.0446 -316.6487 -103.6179 0.4796 -40.0614 0.7759 0.2607 0.8582 -1866.0377 -1873.8448 -242.6736 -0.0746 0.1849 -2.1207 0 -879.3401045 7.199E-9 4.706E-5 10.504631,-4.2606682,-6.2439628,-9.7867287,0.0221383,-0.0037489 C01 [X(C16H18N2O2)] -0.6288688 0.003628 -0.0008582 @ 0.000109221 -0.000052530 0.000087652 -0.000007539 0.000003288 0.000138335 -0.000103171 -0.000037977 0.000082158 -0.000046680 0.000000760 -0.000000506 0.000022271 0.000031821 0.000016775 -0.000027470 -0.000030802 0.000012112 0.000067073 -0.000033351 0.000002828 0.000026810 -0.000011488 0.000003808 -0.000104595 -0.000076829 0.000010307 -0.000051967 0.000014183 -0.000000991 0.000067292 0.000088468 -0.000341114 -0.000001065 -0.000013992 0.000000115 0.000034415 -0.000002110 -0.000001073 0.000036872 0.000026773 0.000002256 0.000008111 0.000017961 0.000047439 0.000002066 0.000013035 -0.000047568 0.000016500 0.000022338 0.000000296 0.000054350 -0.000018954 0.000000374 -0.000030875 0.000018435 0.000000068 -0.000026445 -0.000037685 0.000000090 -0.000002724 -0.000008755 0.000011862 -0.000015381 -0.000002352 -0.000016427 0.000004211 0.000009462 -0.000022655 0.000013344 0.000017759 0.000019924 -0.000008436 0.000022722 0.000000091 -0.000019189 -0.000002177 -0.000038530 -0.000019995 -0.000000122 0.000038160 0.000008271 0.000022219 -0.000001411 -0.000010201 0.000016661 -0.000015562 0.000033948 -0.000007000 -0.000006900 -0.000022946 -0.000004910 -0.000028083 -0.000022696 -0.000005470 0.000026380 0.000033139 -0.000001018 0.000008777 -0.000010067 0.000024670 0.000010915 0.000009029 0.000024105 -0.000000027 0.000014141 -0.000008934 0.000000010 -0.000013779 -0.000010652 0.000000083 -0.000015842 -0.000007552 0.000000035 252.18339999999984 AuxInfo=1/0/N:14,15,16,19,20,17,18,10,5,6,12,7,13,8,11,9,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:38OO1NN2CCC3C3CC3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s4s6s7;s1;s7;s1s2s3;s10;s4s12;s9;s9;s9;s12;s13;s17;s18s19;s5;s5;s6;s6;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000287008 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:14,15,16,19,20,17,18,10,5,6,12,7,13,8,11,9,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:38OO1NN2CCC3C3CC3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s4s6s7;s1;s7;s1s2s3;s10;s4s12;s9;s9;s9;s12;s13;s17;s18s19;s5;s5;s6;s6;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17957.inp" -scrdir="/scratch/" chk=000287008-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000287008 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 16 16 14 14 12 12 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 1 15.9949146 15.9949146 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 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 1.0078250 0 0 2 2 0 0 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 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 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| 0.000339 0.000047 0.006753 0.002270 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.977489e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1461.0119332326 236 552 236 72 72 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 38 38 38 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 0 252.18339999999984 AuxInfo=1/0/N:14,15,16,19,20,17,18,10,5,6,12,7,13,8,11,9,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:38OO1NN2CCC3C3CC3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s4s6s7;s1;s7;s1s2s3;s10;s4s12;s9;s9;s9;s12;s13;s17;s18s19;s5;s5;s6;s6;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.382555 0.000000 2.274153 2.328680 0.000000 5.230960 5.954314 3.631822 0.000000 3.679639 2.832447 1.486983 3.713713 0.000000 2.714585 3.706125 1.482500 2.521747 2.496790 0.000000 4.574593 4.269870 2.338404 2.467611 1.512300 2.430136 0.000000 4.166678 4.638371 2.334182 1.337717 2.422086 1.516544 1.438869 0.000000 1.523495 2.929260 3.708140 6.735911 5.003749 4.229356 6.042023 5.690165 0.000000 5.961980 5.471038 3.712332 2.888029 2.638850 3.733538 1.389449 2.435994 7.420393 0.000000 1.403431 1.264768 1.375231 4.937155 2.480256 2.540782 3.656933 3.679406 2.534177 4.994186 0.000000 6.817868 6.696123 4.690787 2.497429 3.895886 4.276147 2.428700 2.769705 8.327933 1.437216 6.048842 0.000000 6.465945 6.858371 4.616421 1.394846 4.276009 3.762124 2.790967 2.321862 7.986766 2.482985 5.982236 1.453426 0.000000 2.377406 4.380071 4.617576 7.012797 6.053098 4.672216 6.844069 6.188603 1.538703 8.231118 3.722867 8.941852 8.361695 0.000000 2.502619 3.075706 4.295931 7.472900 5.400016 5.007923 6.554348 6.371884 1.542152 7.882583 3.068169 8.878006 8.654925 2.546769 0.000000 2.502662 3.076616 4.297374 7.475811 5.402323 5.009607 6.557298 6.374557 1.542148 7.886009 3.068284 8.881655 8.658338 2.546785 2.564947 0.000000 8.235526 7.976781 6.074211 3.780103 5.145955 5.707878 3.760134 4.199234 9.739612 2.517349 7.414747 1.431970 2.485447 10.373605 10.253520 10.257467 0.000000 7.655382 8.237837 5.957574 2.424436 5.702658 4.945046 4.220782 3.625830 9.158619 3.788073 7.303852 2.487412 1.429831 9.374276 9.868479 9.872016 2.844907 0.000000 9.161602 9.153680 7.111674 4.241544 6.348425 6.513998 4.885396 5.007301 10.683236 3.786794 8.480362 2.457560 2.847372 11.167790 11.258309 11.262357 1.397248 2.455366 0.000000 8.904283 9.268702 7.061239 3.708531 6.582778 6.191582 5.070502 4.775870 10.420921 4.285480 8.431210 2.848915 2.454299 10.713488 11.083278 11.087138 2.453757 1.397654 1.431331 0.000000 4.067965 2.835787 2.145336 4.424435 1.107492 3.246588 2.197141 3.190931 5.250813 3.040880 2.795888 4.357369 4.881667 6.403690 5.326657 5.741024 5.492066 6.292887 6.745793 7.088415 0.000000 4.069002 2.837213 2.145329 4.424405 1.107494 3.246529 2.197134 3.190895 5.252721 3.040893 2.796254 4.357377 4.881659 6.405579 5.740941 5.331111 5.492090 6.292891 6.745820 7.088434 1.778546 0.000000 2.734172 4.093666 2.153321 2.887048 3.250876 1.106093 3.190835 2.187087 4.137984 4.422904 2.898169 4.842534 4.179431 4.371023 5.207210 4.750128 6.247858 5.223524 6.955504 6.516061 4.138441 3.736518 0.000000 2.732557 4.092727 2.153334 2.887013 3.250943 1.106090 3.190881 2.187090 4.135506 4.422950 2.897824 4.842550 4.179409 4.368142 4.746344 5.206144 6.247871 5.223470 6.955490 6.516016 3.736685 4.138447 1.779276 0.000000 6.566573 5.684060 4.294050 3.984454 2.964795 4.608002 2.177866 3.449290 7.952219 1.096454 5.442069 2.197021 3.480374 8.905052 8.308560 8.312054 2.763844 4.678478 4.153553 4.941195 3.122417 3.122445 5.314550 5.314613 0.000000 2.602506 4.738423 4.652430 6.709236 6.103412 4.506391 6.754800 5.987870 2.186916 8.119780 3.945936 8.734892 8.069978 1.103684 2.776413 3.507115 10.158835 9.013946 10.886424 10.366246 6.386245 6.632436 4.341200 3.954557 8.852127 0.000000 2.603143 4.739150 4.654103 6.712493 6.105534 4.508634 6.757630 5.990793 2.186964 8.122941 3.946535 8.738396 8.073508 1.103687 3.507161 2.776018 10.162527 9.017650 10.890299 10.370116 6.632770 6.389806 3.959401 4.340630 8.855194 1.790542 0.000000 3.370637 5.103416 5.641370 8.115906 7.041987 5.771720 7.905997 7.288253 2.178031 9.295130 4.634033 10.036342 9.466290 1.104650 2.819442 2.819976 11.467566 10.471270 12.271651 11.814553 7.335699 7.338073 5.457332 5.454040 9.935393 1.793424 1.793416 0.000000 2.807908 2.429185 4.112072 7.532479 4.967803 5.105203 6.267148 6.329910 2.190638 7.528829 2.839957 8.646736 8.605438 3.506235 1.101228 2.795218 9.972551 9.897761 11.069096 11.034711 4.753324 5.214498 5.433182 4.992073 7.821110 3.785039 4.351271 3.828914 0.000000 3.459862 4.006864 5.373239 8.526156 6.473602 6.052542 7.649511 7.447826 2.175906 8.979612 4.110839 9.977820 9.732554 2.801949 1.105568 2.842659 11.356182 10.926884 12.356177 12.159311 6.388021 6.752357 6.166122 5.764656 9.390216 3.132785 3.820870 2.622531 1.794943 0.000000 2.711361 3.559459 4.324445 7.180896 5.446778 4.845748 6.451691 6.168619 2.187942 7.756692 3.326913 8.660351 8.365023 2.778023 1.104622 3.519637 10.026877 9.518938 10.970333 10.739705 5.295604 5.983940 5.175785 4.361313 8.242004 2.549831 3.781214 3.158964 1.796903 1.789838 0.000000 2.711015 3.560035 4.326135 7.185433 5.449813 4.848107 6.455975 6.172630 2.187935 7.761773 3.326380 8.665930 8.370347 2.778458 3.519612 1.104620 10.032938 9.524550 10.976644 10.745810 5.984845 5.300495 4.365593 5.175356 8.247105 3.781218 2.549865 3.160417 3.798856 3.853198 4.353917 0.000000 3.459835 4.008039 5.374520 8.528639 6.475806 6.053865 7.652218 7.450125 2.175879 8.982843 4.111112 9.981202 9.735594 2.801501 2.843069 1.105566 11.359915 10.930021 12.359965 12.162826 6.752201 6.392714 5.768282 6.164422 9.393626 3.820743 3.131400 2.622628 3.179128 2.674363 3.853287 1.789840 0.000000 2.808403 2.430741 4.114238 7.536100 4.970963 5.107532 6.270941 6.333322 2.190681 7.533129 2.840641 8.651225 8.609621 3.506288 2.794910 1.101230 9.977355 9.902045 11.073975 11.039355 5.215414 4.758674 4.996045 5.433049 7.825501 4.351265 3.785013 3.829133 2.573027 3.177944 3.798906 1.796842 1.794979 0.000000 8.699776 8.142731 6.461317 4.674493 5.335283 6.326647 4.127608 4.866188 10.168480 2.750672 7.740570 2.185562 3.477367 10.932758 10.603073 10.607094 1.096888 3.941794 2.169511 3.451871 5.553051 5.553084 6.919488 6.919519 2.542289 10.768979 10.772611 12.009784 10.214112 11.702659 10.424513 10.430616 11.706549 10.219010 0.000000 7.675920 8.563407 6.238536 2.609735 6.233006 5.034646 4.829275 3.939677 9.134029 4.646714 7.523569 3.466090 2.165949 9.168459 9.906675 9.909967 3.938918 1.094296 3.460737 2.183991 6.871724 6.871723 5.174587 5.174504 5.614912 8.752890 8.756508 10.244691 10.056393 10.926612 9.516195 9.521488 10.929450 10.060382 5.035776 0.000000 10.224662 10.119649 8.139188 5.336606 7.294673 7.594232 5.869734 6.082881 11.743842 4.678556 9.500031 3.451416 3.942683 12.254589 12.293922 12.298131 2.165155 3.440539 1.095410 2.189873 7.635855 7.635887 8.038393 8.038382 4.864834 11.975218 11.979181 13.357904 12.068621 13.394988 12.006424 12.012982 13.398975 12.073669 2.501914 4.361510 0.000000 9.817983 10.302010 8.062049 4.587593 7.650724 7.105515 6.139239 5.747303 11.323043 5.380910 9.423248 3.944258 3.448073 11.521269 12.011932 12.015835 3.439028 2.164850 2.189480 1.095433 8.162549 8.162573 7.364257 7.364196 6.019781 11.136186 11.140124 12.614408 12.013551 13.075382 11.635114 11.641332 13.078923 12.018223 4.348353 2.525356 2.511462 0.000000 C16H18N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:14,15,16,19,20,17,18,10,5,6,12,7,13,8,11,9,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:38OO1NN2CCC3C3CC3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s4s6s7;s1;s7;s1s2s3;s10;s4s12;s9;s9;s9;s12;s13;s17;s18s19;s5;s5;s6;s6;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1671437 0.1311316 0.1213266 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= 12246 NPrTT= 62602 LenC2= 10238 LenP2D= 32675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.57D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 225 225 225 225 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -878.966835248755 -878.923266142735 0.043569106020 -879.190749791335 -0.267483648600 -879.117796111419 0.072953679916 -879.299993282606 -0.182197171187 -879.339157385821 -0.039164103216 -879.339833412942 -0.000676027120 -879.340121190980 -0.000287778038 -879.340142884933 -0.000021693953 -879.340147351548 -0.000004466614 -879.340105750917 0.000041600631 -879.340105774705 -0.000000023788 -879.340106014274 -0.000000239569 -879.340106106011 -0.000000091738 -879.340106124882 -0.000000018871 -879.340106126354 -0.000000001472 -879.340106126411 -0.000000000058 -879.340106126454 -0.000000000042 -879.340106126 18 8.750208931828e+02 -4.970199505717e+03 1.754826573175e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 402653184 MDV= 11401686 LenX= 11401686 LenY= 11345549 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729763. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 5.92D+02 1.49D+01. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.58D+02 2.51D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 8.06D-01 9.35D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 3.02D-04 1.48D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 78 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 6.10D-08 3.59D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 12 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 9.02D-12 2.79D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 2.36D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 548 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.934 -8.120 184.283 -0.044 -0.029 105.630 511.348 -24.499 394.669 -0.111 -0.120 165.011 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3686.100S 2018-04-15T21:53:31.000+02:00 -18.78469 -18.73132 -14.03270 -14.00595 -10.03134 -9.96852 -9.95434 -9.94938 -9.94904 -9.94257 -9.93319 -9.93291 -9.93198 -9.91937 -9.91884 -9.91814 -9.91230 -9.88508 -9.87914 -9.87912 -0.98973 -0.91147 -0.88715 -0.86137 -0.78148 -0.75470 -0.73042 -0.70550 -0.69188 -0.66512 -0.63951 -0.62147 -0.61925 -0.56945 -0.56483 -0.55493 -0.53666 -0.50457 -0.47184 -0.46333 -0.45154 -0.44558 -0.43856 -0.40920 -0.40606 -0.40069 -0.39907 -0.39077 -0.38555 -0.38307 -0.37671 -0.37669 -0.36922 -0.36128 -0.35292 -0.34949 -0.33907 -0.33240 -0.32395 -0.31777 -0.31721 -0.30583 -0.30020 -0.29956 -0.28369 -0.28069 -0.23754 -0.23378 -0.21584 -0.21376 -0.21148 -0.20205 -0.09162 -0.05414 -0.02973 0.00249 0.03233 0.04917 0.07228 0.07893 0.09198 0.10228 0.10698 0.11257 0.11570 0.12043 0.12304 0.12666 0.12723 0.13252 0.13357 0.14573 0.15059 0.16276 0.16357 0.16681 0.17471 0.17926 0.18909 0.19572 0.20087 0.20279 0.20522 0.20636 0.20896 0.20928 0.21184 0.22828 0.22967 0.24605 0.24622 0.24874 0.25755 0.25856 0.27476 0.27729 0.28277 0.28587 0.29346 0.30263 0.30940 0.31027 0.31800 0.31935 0.33469 0.33850 0.35061 0.35260 0.35421 0.35934 0.36810 0.36875 0.37490 0.37732 0.37808 0.38060 0.38749 0.39673 0.39979 0.40650 0.41241 0.41290 0.41967 0.43111 0.43302 0.44842 0.45516 0.45958 0.48013 0.49772 0.49932 0.52206 0.52355 0.52754 0.53042 0.54108 0.55220 0.56623 0.59243 0.60576 0.61642 0.63016 0.65581 0.66469 0.67686 0.69045 0.71404 0.71984 0.73988 0.75025 0.79444 0.79977 0.80241 0.83563 0.85460 0.87046 0.87973 0.89555 0.91179 0.92790 0.94283 0.94765 0.95402 0.96344 0.97099 0.98471 0.99786 1.00849 1.02923 1.04215 1.06775 1.07371 1.08274 1.08960 1.12213 1.12679 1.13330 1.13624 1.14081 1.17198 1.17952 1.19988 1.20375 1.23521 1.25425 1.27259 1.27927 1.30160 1.34797 1.36204 1.45794 1.48495 1.50389 1.50608 1.71346 1.80283 22.29735 22.38644 22.44671 22.49506 22.53667 22.56202 22.58546 22.60587 22.63077 22.63506 22.63850 22.64982 22.67098 22.68015 22.75101 22.76985 31.51325 31.55889 41.56608 41.57546 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 38 O O N N C C 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 H -0.336703 -0.319261 -0.193162 0.026921 -0.471464 -0.405038 0.294374 -0.180862 0.346681 -0.441727 0.334522 0.437652 -0.055362 -0.703707 -0.713453 -0.713436 -0.405760 -0.325298 -0.247835 -0.225515 0.255266 0.255227 0.257248 0.257270 0.256761 0.226495 0.226491 0.203996 0.271427 0.207878 0.217566 0.217610 0.207893 0.271351 0.235881 0.265502 0.231144 0.233425 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 N N C C C C C C C C C C C C C C C C -0.336703 -0.319261 -0.193162 0.026921 0.039029 0.109481 0.294374 -0.180862 0.346681 -0.184966 0.334522 0.437652 -0.055362 -0.046725 -0.016582 -0.016581 -0.169879 -0.059796 -0.016690 0.007910 0.00000 -6.28875242e-01 -2.38331308e-03 8.83429780e-04 3.10934267e+02 -8.12004838e+00 1.84283481e+02 -4.42396653e-02 -2.92275579e-02 1.05630050e+02 -6.9303 -4.0169 -2.7315 -0.0008 -0.0001 0.0006 18.6025 44.5569 62.9383 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3464 44.5196 62.9368 65.2954 115.5314 123.9271 154.0871 170.2093 184.0310 199.2245 202.7039 235.9056 237.1175 265.1849 282.4976 290.0913 305.6353 331.0196 365.7988 398.1413 412.0078 425.2283 434.3830 480.3492 489.2981 531.0056 535.6454 576.1852 613.7549 667.2172 701.2151 702.5888 719.9060 737.0401 748.3701 766.4527 796.9816 812.8941 823.9761 851.0607 876.8600 891.1116 911.0415 913.1134 920.3609 955.1759 968.4406 991.8741 996.8650 1016.3359 1017.9213 1030.1549 1030.7656 1048.4602 1097.2784 1139.3879 1155.3460 1167.3902 1167.6802 1168.8020 1176.6476 1212.6320 1237.3970 1256.6041 1259.0399 1267.1078 1289.2157 1301.9265 1324.5846 1369.5741 1373.3759 1376.4920 1393.6322 1396.8033 1404.6797 1416.5606 1444.5641 1462.2274 1465.7934 1466.4687 1469.1859 1475.2841 1478.5816 1484.3562 1500.8699 1502.8898 1561.5515 1622.4045 1625.7463 1634.1535 2973.9685 2986.8330 2988.6313 2991.2095 2994.2268 3014.4325 3036.5538 3078.7847 3082.2072 3095.4036 3097.2512 3111.9734 3116.3714 3121.1924 3129.1523 3138.0248 3155.8859 3170.7991 3.9423 3.3706 4.4923 5.1358 3.3005 4.6166 1.8870 1.4715 4.1534 4.7555 3.1753 1.0834 1.0467 3.1714 4.5477 3.4944 3.7297 2.5682 3.4173 3.6802 3.1886 3.6961 2.8742 2.9066 3.4506 7.0784 3.2825 5.4488 7.0565 3.3923 10.9934 7.7121 5.6633 5.7937 6.3027 1.2715 2.7740 3.7384 4.1398 4.0084 1.4628 5.7949 1.5867 1.5985 1.6189 1.2029 1.3870 1.6417 1.3344 1.9020 2.1731 1.4216 1.4224 5.9631 2.5172 2.1935 1.0961 1.9009 1.5325 1.0755 2.1328 1.6945 2.4791 3.0190 2.7750 2.9444 2.0911 1.8678 1.9331 3.4008 1.2293 1.4365 3.6997 1.2877 3.0050 4.6153 1.0468 2.8601 1.0790 1.0562 1.0770 1.1210 1.0516 1.0985 1.1475 2.9476 8.2451 6.7815 8.7991 8.3847 1.0584 1.0361 1.0357 1.0587 1.0365 1.1037 1.1041 1.0994 1.0991 1.0991 1.1003 1.1004 1.0995 1.0876 1.0929 1.0889 1.0946 1.0996 0.0008 0.0039 0.0105 0.0129 0.0260 0.0418 0.0264 0.0251 0.0829 0.1112 0.0769 0.0355 0.0347 0.1314 0.2138 0.1733 0.2053 0.1658 0.2694 0.3437 0.3189 0.3938 0.3195 0.3951 0.4867 1.1759 0.5549 1.0658 1.5661 0.8898 3.1848 2.2430 1.7293 1.8543 2.0797 0.4401 1.0381 1.4555 1.6560 1.7106 0.6627 2.7112 0.7759 0.7852 0.8079 0.6466 0.7664 0.9516 0.7813 1.1575 1.3267 0.8889 0.8904 3.8621 1.7857 1.6778 0.8621 1.5263 1.2311 0.8657 1.7397 1.4681 2.2364 2.8088 2.5918 2.7853 2.0477 1.8653 1.9983 3.7584 1.3661 1.6036 4.2336 1.4802 3.4934 5.4566 1.2870 3.6029 1.3659 1.3383 1.3697 1.4374 1.3546 1.4260 1.5230 3.9226 11.8457 10.5171 13.7023 13.1924 5.5151 5.4461 5.4503 5.5809 5.4749 5.9091 5.9981 6.1400 6.1521 6.2046 6.2191 6.2787 6.2916 6.2427 6.3050 6.3176 6.4234 6.5135 0.1813 0.1028 0.6151 3.6997 0.1159 5.8760 0.4348 0.4394 4.0693 0.0767 7.9949 0.2585 0.1500 1.2742 5.0488 1.6000 14.8808 2.0293 1.6589 0.0029 2.0275 0.4666 2.2418 8.1873 0.1632 5.2611 0.1397 12.4618 1.0842 0.1948 22.3024 2.6342 2.8228 3.8228 0.7321 71.4866 6.7966 0.0009 0.2898 62.0180 12.7103 0.0007 14.6803 0.9524 0.9146 0.3018 4.5996 4.3685 0.0371 0.9424 4.2901 4.5453 0.0071 361.4151 5.4430 11.6703 0.6306 11.8605 77.1547 0.1362 207.3708 0.1460 4.8368 26.8674 15.8771 65.0334 55.8612 27.5268 15.6126 313.7594 44.4201 142.0232 16.1766 51.7920 13.4216 19.2895 0.9482 13.3107 6.2302 1.6645 38.6294 12.8284 4.1875 19.9564 49.9614 2.1049 2.8185 24.4946 359.3634 61.1014 29.4423 27.1484 11.7454 13.4831 35.8133 13.0974 14.3967 10.8037 22.0979 68.7787 31.9197 4.0555 15.0252 3.0715 9.2451 11.1286 23.4294 24.6326 8 8 7 7 6 6 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 1 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.15 0.00 0.00 0.07 0.00 0.00 0.14 0.00 0.00 0.17 0.00 0.00 0.09 0.00 0.00 0.11 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.13 -0.07 -0.16 -0.13 0.07 -0.16 0.00 0.00 -0.10 0.00 0.00 -0.05 0.00 0.00 -0.15 0.00 0.00 -0.12 -0.03 0.01 0.15 0.03 -0.01 0.15 0.03 0.03 0.21 -0.03 -0.03 0.21 0.00 0.00 0.00 0.12 -0.05 0.07 -0.12 0.05 0.07 0.00 0.00 -0.16 0.16 -0.08 -0.21 0.13 -0.04 -0.25 0.19 -0.14 -0.09 -0.19 0.14 -0.09 -0.13 0.03 -0.25 -0.16 0.08 -0.21 0.00 0.00 -0.12 0.00 0.00 -0.03 0.00 0.00 -0.21 0.00 0.00 -0.16 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 0.04 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 0.20 0.05 -0.14 -0.06 -0.05 0.14 -0.06 0.00 0.00 0.15 0.00 0.00 -0.12 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