Gaussian 09 GINC-KIMIK2023 CBGUSER 000272529 EM64L-G09RevD.01 14-Mar-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 230.15469999999988 0 1 AuxInfo=1/0/N:17,18,13,16,5,6,8,9,12,10,11,7,15,14,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:31OO1O1NCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s7;s10;s7;s10;s2s11;s3s12s14;s11;s13;s16s17;s5;s5;s6;s6;s8;s8;s9;s9;s12;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29168.inp" -scrdir="/scratch/" chk=000272529.chk nprocshared=4 mem=7GB #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 000272529 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 16 17 17 18 8 9 14 15 5 6 7 8 19 20 9 21 22 10 12 23 24 25 26 11 13 14 16 15 27 17 28 15 18 29 18 30 31 1.4415 1.4405 1.2028 1.2036 1.4972 1.5003 1.4237 1.5385 1.1128 1.1131 1.5373 1.1101 1.1145 1.494 1.3573 1.1045 1.1052 1.1052 1.1041 1.4132 1.3995 1.4947 1.3962 1.4656 1.0881 1.4014 1.0924 1.5571 1.4007 1.0936 1.3953 1.0906 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 6 4 4 4 8 8 19 4 4 4 9 9 21 4 4 10 1 1 1 5 5 23 1 1 1 6 6 25 7 7 11 10 10 14 7 7 15 10 10 17 2 2 11 3 3 12 11 11 18 13 13 18 16 16 17 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 6 7 7 8 19 20 19 20 20 9 21 22 21 22 22 10 12 12 5 23 24 23 24 24 6 25 26 25 26 26 11 13 13 14 16 16 15 27 27 17 28 28 11 15 15 12 14 14 18 29 29 18 30 30 17 31 31 112.4653 110.7497 116.8961 115.4323 108.0595 112.2256 109.1746 110.0676 109.6928 107.603 108.1227 110.5854 111.0096 110.5528 109.7419 106.8406 116.1691 123.9518 119.6438 110.789 109.1296 102.3798 111.848 111.9442 110.3339 110.1873 102.4903 109.2669 112.0575 112.0471 110.3593 118.5154 122.4986 118.9186 119.5925 120.5933 119.7912 122.0878 123.7009 114.211 120.2495 120.2031 119.5384 124.3489 122.9269 112.7135 126.0654 121.5546 112.3711 119.8753 119.5545 120.5689 120.4519 119.5455 120.0024 119.7995 119.8769 120.3204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 12 12 4 4 10 10 7 7 13 13 7 7 11 11 10 10 16 16 10 10 14 14 7 7 27 27 10 10 28 28 2 2 11 11 11 11 29 29 13 13 30 30 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 8 8 8 9 9 9 5 5 5 5 5 5 6 6 6 6 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 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 5 23 24 6 25 26 8 19 20 8 19 20 9 21 22 9 21 22 10 12 10 12 1 23 24 1 23 24 1 23 24 1 25 26 1 25 26 1 25 26 11 13 11 13 15 27 15 27 14 16 14 16 17 28 17 28 2 15 2 15 18 29 18 29 3 14 3 14 18 30 18 30 3 12 3 12 17 31 17 31 16 31 16 31 58.8474 -64.7264 178.3572 -59.1987 -178.6222 64.3185 58.5977 -62.9435 177.8492 -166.4024 72.0565 -47.1509 -59.3101 179.5243 61.1158 164.9797 43.814 -74.5945 165.2183 -9.1725 -61.8526 123.7566 -57.0997 64.8968 -170.6897 65.7669 -172.2366 -47.8231 -176.0225 -54.026 70.3874 58.1156 171.5443 -63.7687 179.3016 -67.2697 57.4172 -63.0995 50.3292 175.0162 164.7146 -18.3068 -20.6382 156.3404 177.4889 -2.3179 3.2819 -176.5249 2.85 -178.8992 -174.2388 4.012 -179.9062 -0.9997 -2.9394 175.9672 -150.4432 28.3963 31.2918 -149.8687 -2.3403 178.0831 175.9071 -3.6696 -152.5837 28.4981 27.2401 -151.6781 0.2208 -179.9481 -178.693 1.1382 -43.2381 135.7358 137.9034 -43.1227 -0.4329 -179.7915 179.1394 -0.2192 1.4971 -179.1472 -178.3333 1.0224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8237 LenP2D= 27539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.57D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00272 0.00567 0.00696 0.00950 0.01329 0.01408 0.01579 0.01693 0.01823 0.01933 0.02028 0.02045 0.02097 0.02102 0.02112 0.02120 0.02129 0.03043 0.03337 0.04004 0.04182 0.04347 0.04993 0.05128 0.05467 0.05733 0.06202 0.06314 0.08786 0.08824 0.09009 0.09075 0.10846 0.11617 0.11922 0.13295 0.15766 0.15980 0.15991 0.15998 0.16054 0.16233 0.17004 0.21191 0.21995 0.22553 0.22623 0.23309 0.23872 0.24556 0.24909 0.25039 0.25164 0.26232 0.27482 0.28827 0.30601 0.31147 0.31529 0.32152 0.32206 0.32325 0.32493 0.32724 0.33116 0.33168 0.33191 0.33244 0.34343 0.34402 0.34526 0.34748 0.34829 0.35153 0.38331 0.39060 0.39275 0.41144 0.41618 0.43414 0.45243 0.45773 0.46060 0.47216 0.53129 0.82690 1.02584 RFO step: Lambda=-1.35267284D-07. 1 2 0.00080317 0.00000051 0.00000147 0.00000144 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 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 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 2.77859 2.77978 2.38454 2.40478 2.80344 2.82398 2.65736 2.91304 2.10211 2.08582 2.90310 2.07934 2.10159 2.81894 2.62929 2.10012 2.08252 2.08238 2.10189 2.70210 2.68383 2.83132 2.67608 2.74964 2.06745 2.66729 2.06703 2.92672 2.66293 2.06939 2.67331 2.06996 2.06881 1.91650 1.94099 2.08669 2.09935 1.90774 1.93674 1.90718 1.91542 1.90372 1.89271 1.92454 1.92788 1.89296 1.93973 1.89855 1.87877 2.06522 2.12146 2.09451 1.95340 1.91601 1.84309 1.91059 1.92841 1.91121 1.92992 1.84266 1.91789 1.93572 1.92405 1.91204 2.08538 2.13173 2.06375 2.11531 2.09937 2.06590 2.15870 2.11416 2.00591 2.11101 2.08706 2.08411 2.13019 2.10937 2.04330 2.14161 2.09471 2.04463 2.10633 2.05532 2.12124 2.10038 2.08781 2.09491 2.08237 2.10045 2.09989 1.02313 -1.10216 3.12230 -1.01851 -3.11334 1.10943 0.97130 -1.14353 3.05341 -2.74018 1.42817 -0.65807 -0.99001 -3.14087 1.08719 2.72616 0.57531 -1.47982 2.78478 -0.28888 -0.97858 2.23095 -0.99591 1.13249 -3.04455 1.13181 -3.02297 -0.91683 -3.08016 -0.95176 1.15438 1.00615 3.04422 -1.11816 -3.13311 -1.09503 1.02577 -1.06765 0.97042 3.09123 2.99708 -0.21903 -0.21136 2.85571 -3.07015 -0.03453 0.14050 -3.10707 0.08666 -3.13367 -2.98331 0.07955 -3.14025 -0.04711 -0.07229 3.02085 -3.07023 0.09823 0.14863 -2.96609 -0.02827 3.13900 3.03679 -0.07913 3.11923 0.04944 0.07765 -2.99214 0.01325 3.14114 -3.07997 0.04792 -0.07008 3.00174 3.04498 -0.16639 -0.03213 -3.14079 3.08280 -0.02586 0.03980 -3.13471 -3.08803 0.02064 0.00001 0.00001 0.00010 -0.00001 -0.00005 0.00000 0.00002 0.00001 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00004 -0.00007 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00004 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00006 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00008 0.00005 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00005 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00004 0.00003 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00005 -0.00002 -0.00011 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00006 0.00001 -0.00001 0.00000 -0.00005 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00009 0.00000 -0.00008 0.00009 -0.00004 0.00004 0.00000 0.00000 0.00003 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0.00009 0.00011 0.00008 -0.00030 -0.00040 -0.00037 -0.00046 0.00008 0.00005 -0.00007 -0.00010 -0.00013 -0.00010 -0.00010 -0.00007 2.77857 2.77978 2.38464 2.40475 2.80338 2.82406 2.65751 2.91304 2.10211 2.08587 2.90313 2.07938 2.10154 2.81879 2.62921 2.10017 2.08249 2.08236 2.10193 2.70211 2.68383 2.83122 2.67609 2.74978 2.06747 2.66727 2.06705 2.92680 2.66296 2.06937 2.67331 2.06996 2.06881 1.91622 1.94087 2.08622 2.09903 1.90767 1.93674 1.90703 1.91537 1.90392 1.89278 1.92443 1.92787 1.89291 1.93954 1.89876 1.87893 2.06520 2.12125 2.09469 1.95334 1.91604 1.84306 1.91071 1.92837 1.91118 1.93016 1.84262 1.91788 1.93562 1.92400 1.91200 2.08537 2.13177 2.06373 2.11524 2.09940 2.06594 2.15858 2.11409 2.00617 2.11101 2.08696 2.08422 2.13019 2.10928 2.04339 2.14161 2.09479 2.04455 2.10630 2.05538 2.12120 2.10041 2.08779 2.09491 2.08237 2.10046 2.09988 1.02334 -1.10208 3.12242 -1.01851 -3.11334 1.10951 0.97167 -1.14305 3.05389 -2.74141 1.42706 -0.65918 -0.98999 -3.14052 1.08738 2.72785 0.57731 -1.47797 2.78553 -0.28741 -0.97952 2.23073 -0.99649 1.13199 -3.04503 1.13114 -3.02356 -0.91740 -3.08064 -0.95216 1.15400 1.00608 3.04420 -1.11833 -3.13338 -1.09527 1.02538 -1.06772 0.97040 3.09105 2.99784 -0.21816 -0.21132 2.85586 -3.07135 -0.03490 0.14003 -3.10670 0.08677 -3.13356 -2.98330 0.07955 -3.14040 -0.04725 -0.07234 3.02081 -3.07021 0.09833 0.14866 -2.96599 -0.02829 3.13913 3.03676 -0.07901 3.11981 0.05011 0.07745 -2.99224 0.01336 3.14123 -3.07986 0.04800 -0.07038 3.00134 3.04461 -0.16685 -0.03205 -3.14074 3.08273 -0.02596 0.03967 -3.13481 -3.08813 0.02057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000019 0.003316 0.000803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.517912e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 16 17 17 18 8 9 14 15 5 6 7 8 19 20 9 21 22 10 12 23 24 25 26 11 13 14 16 15 27 17 28 15 18 29 18 30 31 1.4704 1.471 1.2618 1.2726 1.4835 1.4944 1.4062 1.5415 1.1124 1.1038 1.5363 1.1003 1.1121 1.4917 1.3914 1.1113 1.102 1.1019 1.1123 1.4299 1.4202 1.4983 1.4161 1.455 1.094 1.4115 1.0938 1.5488 1.4092 1.0951 1.4147 1.0954 1.0948 -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 = -0.0001|-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 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 8 5 5 6 4 4 4 8 8 19 4 4 4 9 9 21 4 4 10 1 1 1 5 5 23 1 1 1 6 6 25 7 7 11 10 10 14 7 7 15 10 10 17 2 2 11 3 3 12 11 11 18 13 13 18 16 16 17 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 6 7 7 8 19 20 19 20 20 9 21 22 21 22 22 10 12 12 5 23 24 23 24 24 6 25 26 25 26 26 11 13 13 14 16 16 15 27 27 17 28 28 11 15 15 12 14 14 18 29 29 18 30 30 17 31 31 109.8071 111.2108 119.5585 120.2841 109.3056 110.9671 109.2731 109.7453 109.075 108.444 110.2681 110.4593 108.4587 111.1382 108.7786 107.6458 118.3281 121.5506 120.0067 111.9217 109.7793 105.6014 109.4686 110.4895 109.5044 110.576 105.5764 109.8872 110.9088 110.24 109.5519 119.4836 122.139 118.2443 121.1984 120.2851 118.3674 123.6846 121.1325 114.9302 120.9521 119.5799 119.4104 122.0509 120.8582 117.0727 122.7055 120.0179 117.1488 120.6841 117.7611 121.5379 120.3431 119.6229 120.0294 119.3112 120.347 120.3148 -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 = -0.0001|-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 = 0.0001|-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 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 9 9 9 8 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 12 12 4 4 10 10 7 7 13 13 7 7 11 11 10 10 16 16 10 10 14 14 7 7 27 27 10 10 28 28 2 2 11 11 11 11 29 29 13 13 30 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 8 8 8 9 9 9 5 5 5 5 5 5 6 6 6 6 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 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 5 23 24 6 25 26 8 19 20 8 19 20 9 21 22 9 21 22 10 12 10 12 1 23 24 1 23 24 1 23 24 1 25 26 1 25 26 1 25 26 11 13 11 13 15 27 15 27 14 16 14 16 17 28 17 28 2 15 2 15 18 29 18 29 3 14 3 14 18 30 18 30 3 12 3 12 17 31 17 31 16 31 16 58.621 -63.1492 178.8943 -58.3561 -178.3812 63.5655 55.6511 -65.5197 174.9474 -157.001 81.8282 -37.7047 -56.7237 -179.9585 62.2912 156.1974 32.9626 -84.7877 159.5559 -16.5516 -56.0687 127.8238 -57.0616 64.8869 -174.4401 64.8478 -173.2037 -52.5307 -176.4804 -54.5319 66.1411 57.648 174.4209 -64.066 -179.5137 -62.7409 58.7723 -61.1717 55.6012 177.1143 171.7203 -12.5494 -12.1101 163.6202 -175.9068 -1.9787 8.0499 -178.0219 4.9652 -179.5461 -170.931 4.5577 -179.9228 -2.699 -4.1419 173.0819 -175.9113 5.6284 8.5158 -169.9446 -1.6198 179.8516 173.995 -4.5336 178.7189 2.8329 4.4491 -171.4368 0.759 179.974 -176.4695 2.7455 -4.0153 171.9869 174.4646 -9.5333 -1.8408 -179.954 176.6314 -1.4818 2.2805 -179.6056 -176.9313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.15469999999988 AuxInfo=1/0/N:17,18,13,16,5,6,8,9,12,10,11,7,15,14,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:31OO1O1NCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s7;s10;s7;s10;s2s11;s3s12s14;s11;s13;s16s17;s5;s5;s6;s6;s8;s8;s9;s9;s12;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.994998 0.000000 7.399572 2.938177 0.000000 2.842533 5.338337 4.800137 0.000000 2.453413 6.236168 5.088370 1.497181 0.000000 2.442729 5.838605 5.913408 1.500261 2.466557 0.000000 4.243104 3.976523 3.555006 1.423668 2.489345 2.472265 0.000000 1.441466 7.661842 6.585824 2.457001 1.538547 2.871880 3.770516 0.000000 1.440513 7.349961 7.222684 2.459477 2.881202 1.537338 3.758153 2.395792 0.000000 5.167111 3.586567 4.001447 2.476898 3.828812 3.058637 1.494020 4.882103 4.317622 0.000000 6.476809 2.389544 3.562642 3.749135 4.986226 4.261924 2.498992 6.184318 5.629503 1.413162 0.000000 5.054174 3.533017 2.381981 2.455137 2.873373 3.575626 1.357344 4.374172 4.850903 2.465867 2.873588 0.000000 5.142098 4.784500 5.295589 2.901871 4.335717 3.188086 2.537195 5.007026 4.076836 1.399475 2.422444 3.721036 0.000000 7.013448 1.202840 2.415578 4.266286 5.195263 4.924386 2.865305 6.598899 6.391814 2.513456 1.494729 2.511956 3.788927 0.000000 6.494753 2.430573 1.203636 3.802288 4.332394 4.811741 2.470625 5.825129 6.178364 2.876340 2.540923 1.465621 4.225399 1.557136 0.000000 7.508874 2.935661 4.651563 4.903430 6.240517 5.228041 3.790940 7.317868 6.495943 2.440230 1.396197 4.261942 2.801864 2.501466 3.784715 0.000000 6.402245 5.076142 6.073901 4.293985 5.736903 4.407344 3.815937 6.358441 5.219068 2.428659 2.789633 4.871303 1.401385 4.282289 5.065926 2.418997 0.000000 7.475913 4.323052 5.814291 5.122804 6.556510 5.286938 4.306916 7.392447 6.320357 2.813572 2.420684 5.093084 2.427514 3.787749 4.896818 1.400725 1.395319 0.000000 2.768897 6.195814 5.089208 2.177185 1.112761 2.777628 2.903743 2.186380 3.335681 4.334601 5.321618 2.974112 5.041274 5.289260 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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 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 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 H 1S|2S|20 H 1S|2S|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 1.13234 0.85941 0.94621 0.88332 1.19883 1.20137 1.03352 0.40880 0.35818 0.20654 1.13247 0.85916 0.97955 0.84262 1.03951 1.26576 1.09055 0.22838 0.36224 0.30860 1.13247 0.85918 0.97880 0.84016 1.29450 1.03136 1.07233 0.35846 0.28930 0.27485 1.15933 0.83086 0.82227 0.79890 0.93300 1.11937 0.97407 0.09590 0.31508 0.15314 1.17431 0.81419 0.73316 0.63662 0.85851 0.86177 0.91812 0.06544 0.13717 0.17933 1.17432 0.81415 0.73173 0.65123 0.90023 0.94803 0.78643 0.09029 0.21486 0.08946 1.17442 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0.23886 0.50911 0.24964 0.51495 0.28332 0.51375 0.25979 0.51387 0.26280 0.51518 0.28865 0.51362 0.20572 0.51550 0.21138 0.51245 0.20722 0.51759 0.24252 0.51707 0.23863 4.5690 -4.4192 1.1222 6.4548 -120.5240 -99.9261 -106.9609 14.3857 -7.1853 -0.7335 -11.3870 9.2109 2.1761 14.3857 -7.1853 -0.7335 -51.0906 -27.5011 29.0743 11.7940 -54.8630 -4.5811 19.3284 -2.2388 23.4853 -15.5954 -4467.2997 -1496.3416 -572.3133 5.8698 -113.6301 -25.5134 247.8171 -9.1862 286.0731 -940.3688 -742.9891 -403.1433 42.2705 -68.7527 -7.0791 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 0 230.15469999999988 AuxInfo=1/0/N:17,18,13,16,5,6,8,9,12,10,11,7,15,14,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:31OO1O1NCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s7;s10;s7;s10;s2s11;s3s12s14;s11;s13;s16s17;s5;s5;s6;s6;s8;s8;s9;s9;s12;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.477954 0.000000 7.465714 2.833690 0.000000 2.899166 5.598447 4.835531 0.000000 2.496125 6.509814 5.106194 1.483515 0.000000 2.472315 6.386899 5.955793 1.494386 2.457272 0.000000 4.303235 4.199721 3.668657 1.406214 2.497296 2.515963 0.000000 1.470364 7.901411 6.616941 2.467625 1.541512 2.861899 3.756075 0.000000 1.470999 7.800616 7.280209 2.486728 2.893605 1.536253 3.773294 2.406581 0.000000 5.209175 3.702597 4.222442 2.488663 3.829360 3.117893 1.491719 4.846077 4.319092 0.000000 6.589752 2.417357 3.760512 3.784990 5.011851 4.422352 2.523770 6.171859 5.712524 1.429888 0.000000 5.144120 3.715695 2.395307 2.441485 2.890014 3.645183 1.391358 4.377675 4.902499 2.497406 2.903086 0.000000 5.096289 4.861183 5.621860 2.926909 4.332378 3.142700 2.548788 4.945394 3.969015 1.420224 2.446151 3.786800 0.000000 7.232186 1.261844 2.447441 4.344513 5.278465 5.193107 2.942353 6.648203 6.581174 2.551251 1.498268 2.563663 3.828572 0.000000 6.577485 2.448602 1.272553 3.795476 4.341296 4.881786 2.509719 5.821922 6.228169 2.950710 2.599156 1.455047 4.354506 1.548754 0.000000 7.608991 2.851366 4.931481 4.953087 6.271917 5.384346 3.826427 7.298942 6.565385 2.468260 1.416123 4.316098 2.817997 2.503273 3.887123 0.000000 6.363788 5.085271 6.456877 4.334283 5.742922 4.400385 3.841969 6.297112 5.128012 2.464002 2.824679 4.949686 1.411472 4.316902 5.220539 2.436967 0.000000 7.519215 4.259708 6.176550 5.181271 6.586586 5.379238 4.348087 7.362139 6.325376 2.856621 2.455158 5.170647 2.451719 3.806625 5.041095 1.409160 1.414657 0.000000 2.797373 6.700414 5.062651 2.149245 1.112391 2.772677 2.974218 2.184561 3.345678 4.398188 5.454456 3.068122 5.061859 5.529806 4.458475 6.775222 6.462809 7.210958 0.000000 3.434758 6.293255 4.648523 2.121339 1.103769 3.409281 2.650391 2.169485 3.868290 3.985896 5.015426 2.672759 4.624604 5.100726 4.020277 6.307297 5.998222 6.733590 1.797952 0.000000 3.432083 6.041282 6.113033 2.143235 3.415100 1.100338 2.671164 3.867626 2.188606 2.719362 3.934914 3.931312 2.506053 4.920598 4.944802 4.683468 3.577450 4.539871 3.768581 4.244940 0.000000 2.724132 6.588298 5.957598 2.126589 2.710835 1.112112 2.980926 3.252374 2.167218 3.766139 4.901108 3.811288 4.039806 5.453788 5.011752 5.935840 5.252479 6.085082 2.556251 3.730203 1.785895 0.000000 2.122021 7.992721 6.902877 2.753960 2.180200 3.281160 3.924572 1.111336 2.683306 4.791374 6.134898 4.664745 4.685882 6.739569 6.042460 7.149975 5.954328 7.085835 3.099412 2.466262 4.106591 3.952738 0.000000 2.061066 8.668090 7.089804 3.427581 2.186315 3.842870 4.630334 1.102019 3.333244 5.831634 7.103021 5.020530 6.019653 7.436123 6.449288 8.287028 7.379718 8.416945 2.480114 2.552945 4.894172 4.033111 1.807575 0.000000 2.061226 8.506147 8.119634 3.447607 3.873030 2.186930 4.650314 3.332711 1.101946 5.072292 6.409706 5.785568 4.621714 7.329209 7.063192 7.159905 5.625073 6.825476 4.132610 4.900839 2.560651 2.485228 3.670742 4.111394 0.000000 2.124646 7.896235 7.566669 2.778854 3.313179 2.186207 3.948585 2.688992 1.112271 4.246414 5.663737 5.181943 3.608811 6.677834 6.453337 6.380042 4.660682 5.969237 4.033631 4.087739 2.530664 3.096225 2.484567 3.673508 1.808809 0.000000 4.970316 4.580269 2.606208 2.705756 2.568658 3.919655 2.169526 4.091438 5.037959 3.502850 3.995450 1.094049 4.696085 3.530881 2.157803 5.409327 5.941191 6.245846 2.486972 2.232973 4.454898 3.905728 4.540926 4.519911 5.927321 5.440712 0.000000 4.252745 5.826048 6.221997 2.600147 3.891512 2.651155 2.771818 4.194935 3.109790 2.178805 3.438547 4.123323 1.093825 4.713001 4.975186 3.909778 2.169103 3.437096 4.716382 4.296761 2.190554 3.700777 3.849148 5.287873 3.798115 2.583100 4.858310 0.000000 8.627503 2.488943 5.035309 5.902509 7.163078 6.376432 4.679221 8.274634 7.614689 3.444525 2.156207 4.926914 3.912146 2.662584 4.192645 1.095073 3.441553 2.190714 7.599925 7.128209 5.687475 6.843127 8.151390 9.230018 8.199493 7.464175 5.997000 5.003191 0.000000 6.605394 6.157661 7.523035 4.977370 6.343450 4.861481 4.719467 6.666456 5.306130 3.451104 3.919618 5.913339 2.172680 5.410157 6.280431 3.431204 1.095377 2.179923 7.119331 6.657172 4.017277 5.776774 6.223756 7.756693 5.688570 4.687350 6.856741 2.490459 4.353537 0.000000 8.491019 4.918258 7.091874 6.251030 7.662566 6.370310 5.442798 8.384350 7.244000 3.951332 3.447572 6.239320 3.444310 4.678660 6.013459 2.177865 2.182474 1.094765 8.295811 7.809033 5.472518 7.074224 8.062066 9.449441 7.670463 6.831948 7.321024 4.340713 2.535208 2.515493 0.000000 0.6670316 0.2995509 0.2156057 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8216 LenP2D= 27401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.08D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -820.330340500137 -820.400312329394 -0.069971829257 -820.459220306859 -0.058907977465 -819.081079099319 1.378141207540 -820.464754140589 -1.383675041270 -820.543336524132 -0.078582383543 -820.580362992779 -0.037026468647 -820.603753594580 -0.023390601801 -820.604785648677 -0.001032054097 -820.605042675454 -0.000257026777 -820.605056508714 -0.000013833260 -820.605059692425 -0.000003183712 -820.605055938246 0.000003754179 -820.605055921055 0.000000017191 -820.605056056369 -0.000000135314 -820.605056206296 -0.000000149927 -820.605056232100 -0.000000025804 -820.605056233016 -0.000000000916 -820.605056233098 -0.000000000082 -820.605056233133 -0.000000000035 -820.605056233094 0.000000000040 -820.605056233 21 8.175179613748e+02 -4.465278635468e+03 1.551586390446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79759900e+00 -1.73865545e+00 4.41526007e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016351778 0.007900660 0.007373419 -0.069781295 0.028749924 0.038624685 -0.041218585 0.055857491 -0.058638667 -0.007528615 0.014902142 0.002695445 -0.002084781 -0.005311317 -0.009031045 0.001286647 -0.012075559 0.002639804 0.015815917 -0.022876461 0.008366074 0.003538774 0.009893854 -0.003226979 0.000476077 0.001028147 0.013136751 0.005179714 0.011127890 -0.004167781 -0.003381030 0.007184421 0.002199760 -0.006009702 0.021606057 -0.010882371 0.010578894 -0.005641096 -0.000199460 0.065862755 -0.026778639 -0.037921860 0.033358106 -0.053598061 0.056833228 -0.010758723 -0.001746642 0.003930163 0.007447740 -0.009089224 -0.000462327 -0.010294266 -0.006776014 0.003930850 -0.000102678 -0.001463475 0.002047575 0.001152114 -0.001948783 0.004761898 0.002288025 0.002952969 -0.003959482 0.000587770 0.000321436 -0.003633218 -0.003185667 -0.001572884 -0.005345724 -0.004701991 -0.000351730 -0.006413356 -0.005704260 -0.004886418 0.000895428 -0.004119293 -0.005388464 -0.000498718 0.005092133 0.001148529 -0.002581261 0.001427568 0.001293310 -0.000644019 -0.000825092 0.001482742 -0.000511332 0.001145073 -0.002983524 0.000137199 -0.001893106 -0.002961280 0.000545322 0.069781295 0.018843249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -820.626995540725 -820.627013962731 -0.000018422006 -820.627011496471 0.000002466260 -820.627014291681 -0.000002795211 -820.627014309826 -0.000000018145 -820.627014340121 -0.000000030294 -820.627014344965 -0.000000004844 -820.627014345095 -0.000000000130 -820.627014345135 -0.000000000040 -820.627014345137 -0.000000000002 -820.627014345 10 8.167126086895e+02 -4.437224320301e+03 1.538020959234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785475 -18.768395 -18.748586 -14.057559 -9.995852 -9.984978 -9.982259 -9.968724 -9.967075 -9.961196 -9.958315 -9.954377 -9.940163 -9.938397 -9.937036 -9.933973 -9.931436 -9.915601 -0.965326 -0.961613 -0.931988 -0.898238 -0.813442 -0.757421 -0.734267 -0.715088 -0.695915 -0.674018 -0.622743 -0.622241 -0.586814 -0.566358 -0.558334 -0.528301 -0.500812 -0.482228 -0.473118 -0.452033 -0.447443 -0.442109 -0.437148 -0.421557 -0.412651 -0.407528 -0.400045 -0.394584 -0.389810 -0.381040 -0.365648 -0.357517 -0.351905 -0.349608 -0.346013 -0.333492 -0.328056 -0.325146 -0.298720 -0.285316 -0.254204 -0.246629 -0.231243 -0.226704 -0.204488 -0.190863 -0.142462 -0.085251 -0.052730 -0.022232 0.023876 0.033276 0.055048 0.066678 0.077304 0.082011 0.091649 0.095883 0.110145 0.113303 0.116784 0.123319 0.126557 0.133790 0.143832 0.144673 0.150712 0.159505 0.167212 0.170987 0.176290 0.179950 0.191370 0.194861 0.198403 0.211371 0.215701 0.233475 0.246482 0.254687 0.256611 0.266797 0.276682 0.281303 0.286225 0.292867 0.298545 0.304282 0.317157 0.318557 0.325213 0.326967 0.337826 0.341551 0.344029 0.350370 0.355972 0.367417 0.370847 0.375982 0.385955 0.390909 0.392777 0.400324 0.407269 0.419684 0.431212 0.443698 0.452802 0.463211 0.473198 0.486167 0.499691 0.513105 0.523777 0.538065 0.544845 0.555908 0.573561 0.586180 0.603105 0.605325 0.624341 0.652444 0.675648 0.687734 0.696662 0.713964 0.718785 0.745126 0.767564 0.813887 0.820080 0.835835 0.839901 0.852985 0.863985 0.879285 0.895658 0.908654 0.921692 0.941316 0.947692 0.957007 0.972612 0.988379 1.013662 1.032734 1.044305 1.056638 1.079700 1.093920 1.106149 1.107453 1.120563 1.129324 1.147139 1.153198 1.173787 1.208538 1.225384 1.249535 1.336656 1.364138 1.466044 1.476178 1.531285 1.670917 1.683872 1.718456 22.242835 22.451623 22.462272 22.521088 22.547902 22.554021 22.567746 22.589279 22.608673 22.623129 22.668172 22.685175 22.726998 22.766474 31.537262 41.498486 41.535096 41.561677 29.118143 29.116674 29.117176 22.047016 15.954182 15.955616 15.954913 15.958354 15.958192 15.956941 15.957047 15.953306 15.952189 15.955440 15.953879 15.955509 15.953997 15.952375 2.577675 2.358866 2.711761 1.909984 1.538041 1.595997 1.492681 1.667906 1.677006 1.709152 1.655266 1.678707 1.526174 1.579330 1.565014 1.372130 1.211228 1.318201 1.604885 1.251659 1.196476 1.482091 1.409367 1.396146 1.346239 1.405508 1.444415 1.301379 1.520233 1.316491 1.851777 2.016736 1.336352 1.447087 1.216328 1.676485 1.549645 1.589798 1.493090 2.053224 1.376324 1.492288 2.114006 2.411150 1.784767 2.356287 1.937406 1.501764 1.650651 1.785504 2.001991 1.888561 1.180162 1.378169 1.319351 1.556740 1.426905 1.506654 1.292343 1.410113 1.495055 1.438937 1.349317 1.599302 1.676372 1.388470 1.408681 1.396255 1.562787 1.401425 1.900244 1.715519 1.410126 1.332713 1.513906 1.707038 1.215818 1.582004 1.652280 1.482174 1.913906 1.717304 1.370119 1.648547 1.773906 1.822462 1.770347 1.994816 1.574971 2.049035 1.658080 1.584684 1.994782 1.924168 1.865781 2.174452 1.743620 1.848639 1.791270 1.775835 1.803734 1.703564 1.706700 2.106693 1.916273 1.968968 2.228596 1.888800 2.152086 1.823193 2.172490 2.545564 2.667911 2.695717 2.055029 2.057069 2.277299 2.060872 2.139615 2.120580 3.112949 2.278143 1.989967 2.399525 2.495417 2.621121 2.443377 2.378382 2.298391 2.444958 2.306374 2.535241 2.674534 2.535238 2.544219 2.339846 2.907440 2.764666 2.824582 2.767328 2.834415 2.843633 2.919708 2.890377 2.862625 2.921711 2.900368 2.931260 2.749402 2.813158 2.872846 2.689005 2.684659 2.852543 2.822887 2.609564 2.737272 2.857008 2.772834 2.990924 2.706900 2.845071 2.790437 2.836050 3.104349 2.880378 4.167087 5.157756 5.183104 5.194465 57.415740 57.409000 57.408700 57.410860 57.405377 57.402189 57.393257 57.393581 57.393500 57.392224 57.396276 57.404107 57.388802 57.381818 80.070149 105.847292 105.843810 105.841990 8.167126086895D+02 PT2910.100S 2018-03-14T12:37:14.000+01:00 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.228520 -0.108855 -0.131406 -0.201918 -0.378627 -0.400732 0.425777 -0.334387 -0.319292 0.206531 0.219807 -0.493662 -0.370184 -0.153612 0.005421 -0.387748 -0.237776 -0.230007 0.222098 0.238284 0.251565 0.241250 0.201738 0.226458 0.223330 0.196174 0.280659 0.273113 0.280324 0.239893 0.244303 0.00000 -9.98498 -9.98226 -9.96872 -9.96707 -9.96120 -9.95832 -9.95438 -9.94016 -9.93840 -9.93704 -9.93397 -9.93144 -9.91560 -0.96533 -0.96161 -0.93199 -0.89824 -0.81344 -0.75742 -0.73427 -0.71509 -0.69592 -0.67402 -0.62274 -0.62224 -0.58681 -0.56636 -0.55833 -0.52830 -0.50081 -0.48223 -0.47312 -0.45203 -0.44744 -0.44211 -0.43715 -0.42156 -0.41265 -0.40753 -0.40005 -0.39458 -0.38981 -0.38104 -0.36565 -0.35752 -0.35191 -0.34961 -0.34601 -0.33349 -0.32806 -0.32515 -0.29872 -0.28532 -0.25420 -0.24663 -0.23124 -0.22670 -0.20449 -0.19086 -0.14246 -0.08525 -0.05273 -0.02223 0.02388 0.03328 0.05505 0.06668 0.07730 0.08201 0.09165 0.09588 0.11015 0.11330 0.11678 0.12332 0.12656 0.13379 0.14383 0.14467 0.15071 0.15951 0.16721 0.17099 0.17629 0.17995 0.19137 0.19486 0.19840 0.21137 0.21570 0.23348 0.24648 0.25469 0.25661 0.26680 0.27668 0.28130 0.28622 0.29287 0.29855 0.30428 0.31716 0.31856 0.32521 0.32697 0.33783 0.34155 0.34403 0.35037 0.35597 0.36742 0.37085 0.37598 0.38596 0.39091 0.39278 0.40032 0.40727 0.41968 0.43121 0.44370 0.45280 0.46321 0.47320 0.48617 0.49969 0.51311 0.52378 0.53807 0.54485 0.55591 0.57356 0.58618 0.60311 0.60532 0.62434 0.65244 0.67565 0.68773 0.69666 0.71396 0.71879 0.74513 0.76756 0.81389 0.82008 0.83583 0.83990 0.85298 0.86398 0.87928 0.89566 0.90865 0.92169 0.94132 0.94769 0.95701 0.97261 0.98838 1.01366 1.03273 1.04431 1.05664 1.07970 1.09392 1.10615 1.10745 1.12056 1.12932 1.14714 1.15320 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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 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 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 H 1S|2S|20 H 1S|2S|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 1.13243 0.85933 0.95108 0.90198 1.16264 1.20498 1.03246 0.39467 0.37116 0.22663 1.13257 0.85908 0.98320 0.86366 1.06370 1.28630 1.00091 0.20956 0.39812 0.34595 1.13258 0.85909 0.98146 0.86886 1.30562 1.06556 0.97663 0.39749 0.26802 0.33123 1.15921 0.83100 0.81458 0.76694 0.94289 1.12572 0.98793 0.08242 0.32222 0.16320 1.17430 0.81419 0.73410 0.63242 0.85981 0.87223 0.91339 0.06293 0.13978 0.17386 1.17431 0.81415 0.73297 0.64909 0.89729 0.94670 0.79715 0.09452 0.21529 0.09868 1.17443 0.81387 0.76731 0.34142 0.83136 0.91860 0.80368 -0.12312 -0.09110 0.16513 1.17440 0.81413 0.74261 0.62895 0.87935 0.94497 0.76525 0.11044 0.17906 0.08333 1.17440 0.81416 0.74513 0.60622 0.83578 0.84432 0.91012 0.08740 0.11517 0.17069 1.17435 0.81375 0.75183 0.48416 0.91691 0.90324 0.78172 -0.21089 -0.09921 0.21603 1.17434 0.81376 0.75035 0.49844 0.91342 0.90439 0.79306 -0.29020 -0.01895 0.20262 1.17429 0.81400 0.74220 0.58101 0.90907 0.89989 0.83892 0.12682 0.16852 0.25730 1.17436 0.81397 0.75231 0.55159 0.94612 0.90573 0.76725 0.20155 0.00844 0.23983 1.17461 0.81366 0.78830 0.43183 0.86080 0.89184 0.71611 0.08219 0.23121 0.18942 1.17456 0.81380 0.78357 0.38230 0.91737 0.83552 0.73909 0.09778 0.06359 0.15921 1.17440 0.81397 0.75691 0.57053 0.96699 0.90428 0.73385 0.19133 0.06420 0.19914 1.17442 0.81411 0.75722 0.53831 0.91929 0.93183 0.74923 -0.01237 0.14209 0.22873 1.17441 0.81413 0.75608 0.53822 0.91976 0.92658 0.75888 0.01470 0.09993 0.23208 0.50936 0.26149 0.51120 0.24465 0.51284 0.22769 0.50987 0.24179 0.51171 0.29037 0.51420 0.25449 0.51417 0.25842 0.51186 0.29655 0.51172 0.22118 0.51665 0.21852 0.50910 0.19947 0.51516 0.24743 0.51450 0.24164 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.237366 -0.143067 -0.186535 -0.196128 -0.377006 -0.420150 0.398422 -0.322491 -0.303385 0.268105 0.258780 -0.512029 -0.361169 -0.179959 0.033228 -0.375614 -0.242855 -0.234761 0.229156 0.244152 0.259471 0.248346 0.197916 0.231310 0.227411 0.191594 0.267097 0.264828 0.291431 0.237412 0.243857 0.00000 2.29866804e+00 -2.12335794e+00 6.62144502e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8426 -5.3970 1.6830 8.1300 -125.8995 -104.2769 -102.9812 16.9029 -8.6286 0.0614 -14.8470 6.7756 8.0713 16.9029 -8.6286 0.0614 -25.4231 -55.3321 22.1697 23.3754 -58.5271 9.5968 14.8556 2.1197 33.5789 -21.7949 -4840.5512 -1681.6865 -482.7710 59.0369 -166.9197 47.4586 291.0025 -24.3841 299.0905 -988.5232 -715.7186 -396.5813 71.6312 -91.1144 -16.3078 0 -820.6270143 4.824E-9 3.618E-5 -11.0383575,5.0375174,6.0008401,12.5668827,-6.4151456,0.0456365 C01 [X(C14H13N1O3)] 2.298668 -2.1233579 0.6621445 @ 0.000039008 0.000009525 0.000004822 -0.000101084 0.000007599 -0.000001021 0.000012345 -0.000002160 0.000001899 0.000109561 -0.000066176 -0.000102148 -0.000028517 0.000040755 0.000028401 -0.000015540 0.000035894 0.000069380 -0.000138974 0.000046436 0.000056913 -0.000016269 -0.000009474 0.000022076 -0.000014041 0.000029423 -0.000026103 0.000049637 0.000024570 -0.000023249 -0.000034328 0.000003778 -0.000007989 0.000089874 -0.000000041 0.000019684 -0.000014615 -0.000028267 0.000009533 0.000129753 -0.000053738 0.000009761 -0.000067322 -0.000008201 -0.000031532 -0.000006547 0.000004751 0.000011854 0.000002113 0.000014749 0.000002073 0.000003397 -0.000009747 -0.000003811 0.000003682 -0.000003550 0.000004028 -0.000040482 0.000005035 -0.000009625 -0.000004370 -0.000025576 -0.000001871 -0.000014153 -0.000001340 -0.000014637 0.000008666 -0.000008908 -0.000005589 -0.000008576 0.000000648 0.000001628 -0.000006810 0.000004353 0.000002356 -0.000000291 -0.000002957 0.000000766 0.000036800 -0.000009282 -0.000010216 0.000013106 0.000017058 -0.000003734 0.000004114 -0.000010735 -0.000006225 0.000005357 0.000000078 0.000004070 0.000004509 -0.000004501 -0.000001495 230.15469999999988 AuxInfo=1/0/N:17,18,13,16,5,6,8,9,12,10,11,7,15,14,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:31OO1O1NCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s7;s10;s7;s10;s2s11;s3s12s14;s11;s13;s16s17;s5;s5;s6;s6;s8;s8;s9;s9;s12;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000272529 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:17,18,13,16,5,6,8,9,12,10,11,7,15,14,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:31OO1O1NCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s7;s10;s7;s10;s2s11;s3s12s14;s11;s13;s16s17;s5;s5;s6;s6;s8;s8;s9;s9;s12;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18982.inp" -scrdir="/scratch/" chk=000272529-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 000272529 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000206 0.000055 0.027429 0.007329 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.850630e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1261.8637635780 206 484 206 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 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 0 230.15469999999988 AuxInfo=1/0/N:17,18,13,16,5,6,8,9,12,10,11,7,15,14,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:31OO1O1NCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s7;s10;s7;s10;s2s11;s3s12s14;s11;s13;s16s17;s5;s5;s6;s6;s8;s8;s9;s9;s12;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.477954 0.000000 7.465714 2.833690 0.000000 2.899166 5.598447 4.835531 0.000000 2.496125 6.509814 5.106194 1.483516 0.000000 2.472315 6.386899 5.955794 1.494386 2.457273 0.000000 4.303235 4.199720 3.668657 1.406213 2.497296 2.515964 0.000000 1.470364 7.901411 6.616942 2.467625 1.541512 2.861899 3.756075 0.000000 1.470999 7.800616 7.280210 2.486729 2.893605 1.536253 3.773294 2.406580 0.000000 5.209175 3.702597 4.222443 2.488663 3.829360 3.117893 1.491720 4.846077 4.319092 0.000000 6.589752 2.417357 3.760512 3.784990 5.011851 4.422352 2.523769 6.171859 5.712524 1.429888 0.000000 5.144120 3.715694 2.395308 2.441484 2.890015 3.645183 1.391357 4.377675 4.902499 2.497406 2.903085 0.000000 5.096289 4.861182 5.621860 2.926909 4.332378 3.142700 2.548788 4.945394 3.969015 1.420223 2.446151 3.786799 0.000000 7.232186 1.261844 2.447442 4.344512 5.278465 5.193107 2.942353 6.648203 6.581174 2.551251 1.498268 2.563662 3.828571 0.000000 6.577485 2.448602 1.272554 3.795475 4.341297 4.881786 2.509719 5.821922 6.228169 2.950710 2.599155 1.455047 4.354505 1.548753 0.000000 7.608992 2.851366 4.931482 4.953087 6.271917 5.384346 3.826427 7.298943 6.565385 2.468260 1.416123 4.316098 2.817997 2.503273 3.887122 0.000000 6.363788 5.085270 6.456877 4.334283 5.742922 4.400384 3.841969 6.297112 5.128012 2.464001 2.824679 4.949685 1.411471 4.316901 5.220538 2.436967 0.000000 7.519215 4.259708 6.176550 5.181271 6.586586 5.379238 4.348087 7.362138 6.325375 2.856620 2.455159 5.170646 2.451718 3.806625 5.041094 1.409160 1.414656 0.000000 2.797372 6.700414 5.062652 2.149245 1.112391 2.772678 2.974219 2.184561 3.345679 4.398189 5.454457 3.068123 5.061860 5.529807 4.458476 6.775222 6.462809 7.210958 0.000000 3.434758 6.293255 4.648524 2.121340 1.103769 3.409282 2.650391 2.169486 3.868290 3.985896 5.015426 2.672760 4.624604 5.100726 4.020278 6.307297 5.998222 6.733590 1.797953 0.000000 3.432084 6.041281 6.113033 2.143234 3.415100 1.100338 2.671163 3.867625 2.188606 2.719362 3.934914 3.931311 2.506052 4.920597 4.944801 4.683468 3.577450 4.539870 3.768581 4.244939 0.000000 2.724131 6.588298 5.957599 2.126589 2.710834 1.112112 2.980926 3.252373 2.167217 3.766140 4.901109 3.811288 4.039806 5.453788 5.011753 5.935841 5.252479 6.085082 2.556250 3.730203 1.785895 0.000000 2.122021 7.992721 6.902877 2.753960 2.180200 3.281160 3.924572 1.111336 2.683305 4.791375 6.134898 4.664745 4.685882 6.739569 6.042460 7.149975 5.954328 7.085834 3.099411 2.466262 4.106590 3.952737 0.000000 2.061066 8.668090 7.089804 3.427582 2.186315 3.842871 4.630334 1.102020 3.333244 5.831635 7.103021 5.020530 6.019653 7.436123 6.449288 8.287028 7.379717 8.416944 2.480114 2.552944 4.894172 4.033111 1.807575 0.000000 2.061226 8.506146 8.119635 3.447607 3.873029 2.186929 4.650314 3.332711 1.101946 5.072292 6.409706 5.785568 4.621714 7.329208 7.063192 7.159905 5.625073 6.825475 4.132610 4.900839 2.560651 2.485227 3.670742 4.111394 0.000000 2.124647 7.896235 7.566670 2.778855 3.313180 2.186207 3.948585 2.688992 1.112270 4.246414 5.663738 5.181943 3.608811 6.677834 6.453338 6.380043 4.660682 5.969237 4.033631 4.087740 2.530664 3.096224 2.484567 3.673509 1.808809 0.000000 4.970316 4.580269 2.606208 2.705755 2.568658 3.919655 2.169526 4.091438 5.037959 3.502851 3.995449 1.094049 4.696084 3.530880 2.157803 5.409326 5.941190 6.245845 2.486973 2.232973 4.454897 3.905728 4.540926 4.519910 5.927321 5.440712 0.000000 4.252746 5.826048 6.221998 2.600148 3.891512 2.651155 2.771818 4.194935 3.109790 2.178805 3.438547 4.123322 1.093825 4.713000 4.975186 3.909778 2.169103 3.437095 4.716383 4.296761 2.190554 3.700777 3.849148 5.287873 3.798115 2.583101 4.858310 0.000000 8.627503 2.488943 5.035310 5.902509 7.163079 6.376432 4.679221 8.274634 7.614689 3.444524 2.156207 4.926913 3.912146 2.662584 4.192644 1.095072 3.441553 2.190714 7.599926 7.128208 5.687474 6.843127 8.151389 9.230018 8.199493 7.464175 5.996999 5.003191 0.000000 6.605394 6.157661 7.523035 4.977370 6.343450 4.861481 4.719467 6.666456 5.306129 3.451103 3.919618 5.913338 2.172680 5.410156 6.280431 3.431203 1.095378 2.179922 7.119332 6.657172 4.017277 5.776774 6.223756 7.756693 5.688570 4.687351 6.856740 2.490459 4.353537 0.000000 8.491019 4.918258 7.091874 6.251030 7.662566 6.370309 5.442798 8.384350 7.244000 3.951331 3.447572 6.239319 3.444309 4.678659 6.013458 2.177864 2.182474 1.094765 8.295812 7.809033 5.472517 7.074224 8.062066 9.449441 7.670463 6.831948 7.321023 4.340712 2.535207 2.515493 0.000000 C14H13NO3 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 0 230.15469999999988 AuxInfo=1/0/N:17,18,13,16,5,6,8,9,12,10,11,7,15,14,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:31OO1O1NCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s7;s10;s7;s10;s2s11;s3s12s14;s11;s13;s16s17;s5;s5;s6;s6;s8;s8;s9;s9;s12;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6670316 0.2995509 0.2156057 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= 9045 NPrTT= 46777 LenC2= 8216 LenP2D= 27401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.08D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -820.335631963780 -820.319105361480 0.016526602300 -820.175739961068 0.143365400411 -820.303502251887 -0.127762290819 -820.582914582071 -0.279412330184 -820.604889995675 -0.021975413604 -820.624072501723 -0.019182506048 -820.626307167445 -0.002234665722 -820.626870584255 -0.000563416810 -820.626975145230 -0.000104560975 -820.626990476636 -0.000015331405 -820.626992418633 -0.000001941998 -820.627026674959 -0.000034256326 -820.627025255374 0.000001419585 -820.627026971361 -0.000001715987 -820.627026945545 0.000000025816 -820.627027025105 -0.000000079560 -820.627027026784 -0.000000001679 -820.627027027036 -0.000000000252 -820.627027027081 -0.000000000045 -820.627027027084 -0.000000000003 -820.627027027 21 8.167125228379e+02 -4.437224201690e+03 1.538020888247e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 402653184 MDV= 175201272 LenX= 175201272 LenY= 175158395 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747188. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.47D-15 1.04D-09 XBig12= 9.30D+02 2.03D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.47D-15 1.04D-09 XBig12= 3.76D+02 2.01D+00. 93 vectors produced by pass 2 Test12= 9.47D-15 1.04D-09 XBig12= 9.45D-01 7.39D-02. 93 vectors produced by pass 3 Test12= 9.47D-15 1.04D-09 XBig12= 5.67D-04 2.14D-03. 70 vectors produced by pass 4 Test12= 9.47D-15 1.04D-09 XBig12= 1.14D-07 2.04D-05. 11 vectors produced by pass 5 Test12= 9.47D-15 1.04D-09 XBig12= 1.05D-11 2.20D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.04D-09 XBig12= 2.23D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 455 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.190 -12.291 210.712 3.968 -1.822 88.491 512.094 -124.715 516.090 16.300 -10.777 146.001 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2108.300S 2018-03-14T12:46:13.000+01:00 -18.78547 -18.76840 -18.74859 -14.05756 -9.99586 -9.98499 -9.98226 -9.96873 -9.96707 -9.96120 -9.95831 -9.95438 -9.94016 -9.93840 -9.93703 -9.93397 -9.93143 -9.91561 -0.96533 -0.96161 -0.93199 -0.89824 -0.81344 -0.75742 -0.73427 -0.71509 -0.69592 -0.67402 -0.62274 -0.62224 -0.58681 -0.56636 -0.55833 -0.52830 -0.50081 -0.48223 -0.47312 -0.45203 -0.44744 -0.44211 -0.43715 -0.42156 -0.41265 -0.40753 -0.40005 -0.39459 -0.38981 -0.38104 -0.36565 -0.35752 -0.35190 -0.34961 -0.34601 -0.33349 -0.32806 -0.32515 -0.29872 -0.28532 -0.25420 -0.24663 -0.23124 -0.22671 -0.20449 -0.19086 -0.14246 -0.08525 -0.05273 -0.02223 0.02388 0.03328 0.05504 0.06668 0.07730 0.08202 0.09165 0.09589 0.11014 0.11330 0.11678 0.12331 0.12656 0.13379 0.14383 0.14467 0.15071 0.15951 0.16721 0.17099 0.17630 0.17995 0.19137 0.19487 0.19840 0.21136 0.21570 0.23347 0.24648 0.25470 0.25662 0.26679 0.27669 0.28131 0.28622 0.29288 0.29853 0.30429 0.31717 0.31856 0.32522 0.32696 0.33783 0.34156 0.34403 0.35037 0.35596 0.36742 0.37086 0.37596 0.38595 0.39089 0.39276 0.40031 0.40725 0.41968 0.43121 0.44369 0.45281 0.46322 0.47320 0.48615 0.49967 0.51310 0.52376 0.53807 0.54482 0.55589 0.57356 0.58617 0.60310 0.60534 0.62434 0.65244 0.67564 0.68773 0.69666 0.71397 0.71878 0.74511 0.76756 0.81389 0.82008 0.83584 0.83991 0.85298 0.86399 0.87928 0.89565 0.90866 0.92169 0.94131 0.94770 0.95701 0.97260 0.98837 1.01364 1.03272 1.04429 1.05661 1.07968 1.09392 1.10615 1.10744 1.12058 1.12933 1.14715 1.15321 1.17379 1.20852 1.22539 1.24953 1.33665 1.36413 1.46604 1.47619 1.53127 1.67093 1.68387 1.71846 22.24283 22.45162 22.46227 22.52109 22.54790 22.55402 22.56774 22.58928 22.60867 22.62313 22.66817 22.68518 22.72699 22.76648 31.53726 41.49849 41.53509 41.56167 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.237378 -0.143038 -0.186543 -0.196120 -0.376782 -0.420351 0.398332 -0.322611 -0.303321 0.268341 0.258828 -0.512054 -0.361201 -0.180108 0.033226 -0.375540 -0.242870 -0.234772 0.229103 0.244096 0.259516 0.248393 0.197945 0.231325 0.227401 0.191593 0.267104 0.264802 0.291416 0.237406 0.243861 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C C C C C C C C -0.237378 -0.143038 -0.186543 -0.196120 0.096417 0.087558 0.398332 0.106660 0.115673 0.268341 0.258828 -0.244950 -0.096399 -0.180108 0.033226 -0.084124 -0.005464 0.009089 0.00000 -2.15297595e+00 2.35251215e+00 -2.46581914e-01 2.33189689e+02 -1.22909153e+01 2.10712390e+02 3.96779900e+00 -1.82234763e+00 8.84906637e+01 -7.2949 -0.0006 0.0003 0.0005 4.6079 9.4931 42.8615 60.4749 72.9335 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.8302 60.4190 72.8830 91.2587 140.0207 194.4639 199.6513 231.0589 250.1217 283.9708 292.4042 344.3629 350.2702 391.2317 407.5515 423.8971 447.1051 459.4692 469.8812 504.0078 517.9007 595.4708 628.4665 651.8081 667.6994 691.5164 730.5216 761.0856 782.1802 801.4394 818.1064 843.7385 862.7630 878.2237 906.9128 916.9477 947.5697 982.0065 1007.4758 1015.0445 1018.7455 1044.1344 1053.8575 1079.7293 1087.6398 1103.6606 1133.2090 1159.1279 1177.4484 1191.6891 1210.6018 1223.8925 1248.5955 1254.0285 1278.2580 1291.0026 1320.2097 1335.4948 1346.4895 1359.3734 1371.7746 1383.1113 1389.7698 1435.7702 1448.3128 1453.8060 1455.8481 1464.7519 1479.8744 1536.5461 1561.0060 1574.3203 1597.0381 1615.6823 2939.4288 2942.1522 2954.3568 2960.8086 3063.8628 3088.5097 3090.9053 3093.6803 3135.3698 3148.6028 3159.1795 3159.5424 3171.1926 8.8677 5.9467 3.4205 5.0421 4.6578 4.7560 3.9451 5.6358 3.4442 4.1708 2.7199 14.4441 3.5112 5.1351 2.3656 5.3172 5.7291 3.0091 4.2648 4.5147 4.1347 3.6022 3.3050 3.3007 5.6912 6.1451 3.9045 3.9934 1.5744 3.7033 2.2466 1.7425 3.6407 2.0955 1.6754 2.0594 6.6478 1.3996 1.3972 2.5374 2.2382 2.1083 1.8625 4.6771 2.6815 2.2271 2.2987 3.3003 1.0800 1.0765 2.3396 1.5746 1.4240 1.8119 1.2100 2.1501 1.6391 1.3147 1.3158 1.4164 1.3585 6.0010 3.3122 2.3843 1.0830 1.0957 1.0937 1.1700 2.4160 11.4039 6.3715 8.8000 6.7949 8.0887 1.0685 1.0701 1.0681 1.0666 1.0945 1.0956 1.0975 1.0912 1.0859 1.0896 1.0940 1.0908 1.1005 0.0096 0.0128 0.0107 0.0247 0.0538 0.1060 0.0927 0.1773 0.1270 0.1982 0.1370 1.0092 0.2538 0.4631 0.2315 0.5629 0.6748 0.3743 0.5548 0.6757 0.6534 0.7525 0.7691 0.8262 1.4949 1.7313 1.2277 1.3629 0.5675 1.4015 0.8859 0.7309 1.5967 0.9522 0.8119 1.0202 3.5168 0.7952 0.8356 1.5403 1.3686 1.3542 1.2188 3.2126 1.8690 1.5983 1.7392 2.6126 0.8822 0.9007 2.0202 1.3897 1.3080 1.6788 1.1648 2.1113 1.6833 1.3815 1.4055 1.5421 1.5061 6.7637 3.7692 2.8959 1.3384 1.3644 1.3658 1.4790 3.1174 15.8634 9.1475 12.8505 10.2109 12.4406 5.4395 5.4577 5.4928 5.5088 6.0535 6.1574 6.1777 6.1531 6.2896 6.3642 6.4330 6.4154 6.5206 0.6376 2.6513 1.4955 0.4620 1.3748 2.3450 3.7193 3.6776 15.0714 15.0677 2.5300 2.5041 6.6459 0.1838 3.8650 2.5137 3.0127 1.2542 4.3539 7.5590 4.2807 19.0383 1.9346 9.2256 7.1989 0.0956 15.6563 5.7796 67.5892 8.4291 4.7356 0.0179 33.8435 29.1294 3.1277 7.7854 25.0639 5.1415 2.9802 38.4513 9.4299 2.6114 18.1870 58.4184 24.6338 4.3195 13.9725 2.2023 0.6101 9.6428 33.0014 97.0858 51.4335 23.3951 5.8895 42.1020 9.4399 8.5963 4.4678 27.1333 1.8830 36.3905 58.6221 11.4661 7.3611 26.0630 6.2381 24.8989 1.7714 140.1308 229.8992 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