Gaussian 09 GINC-KIMIK2024 CBGUSER 000218659 EM64L-G09RevD.01 28-Nov-2017 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 236.14269999999988 0 1 AuxInfo=1/0/N:12,13,17,18,9,14,10,11,15,16,8,7,5,6,4,2,3,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1/rA:34OO1O1NNNN2CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s4s8;s4;s5s7s10;s8;s8;s4s7;s2s6s10;s3s5s6;s5;s6;s9;s9;s12;s12;s12;s13;s13;s13;s14;s1;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21312.inp" -scrdir="/scratch/" chk=000218659.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 000218659 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 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 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 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 14 17 17 17 18 18 18 8 28 15 16 9 10 14 11 16 17 15 16 18 11 14 9 12 13 19 20 11 15 21 22 23 24 25 26 27 29 30 31 32 33 34 1.4327 0.9773 1.2148 1.216 1.466 1.4061 1.3886 1.3923 1.4299 1.4831 1.4378 1.4285 1.4898 1.389 1.3737 1.5648 1.5283 1.5271 1.1281 1.1119 1.4243 1.4457 1.1008 1.0926 1.0989 1.0934 1.0959 1.1006 1.0834 1.1071 1.1047 1.1047 1.1064 1.1048 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 9 10 11 11 16 15 15 16 11 1 1 1 9 9 12 4 4 4 8 8 19 4 4 11 5 5 7 8 8 8 21 21 22 8 8 8 24 24 25 4 4 7 2 2 6 3 3 5 5 5 5 29 29 30 6 6 6 32 32 33 1 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 28 10 14 14 16 17 17 16 18 18 14 9 12 13 12 13 13 8 19 20 19 20 20 11 15 15 7 10 10 21 22 23 22 23 23 24 25 26 25 26 26 7 27 27 6 10 10 5 6 6 29 30 31 30 31 31 32 33 34 33 34 34 112.1663 124.8752 128.3092 106.7855 119.8647 120.2574 119.8663 126.3621 117.9176 115.6927 105.0254 109.0589 103.3879 109.3641 109.01 113.1859 112.3456 114.0761 108.5356 109.6373 107.5422 110.0455 106.7132 105.6701 130.5172 123.6965 128.802 120.7208 110.4772 110.0819 112.6665 111.4706 107.9961 105.4953 108.8233 112.4758 112.6385 110.0551 108.4933 107.1117 105.7013 112.0408 124.3627 123.594 120.3106 127.7304 111.9583 120.6091 122.102 117.2883 110.1246 110.1518 110.2891 108.9477 108.9586 108.3269 109.846 110.3847 110.4457 109.0877 108.6148 108.418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 10 10 10 14 14 14 9 9 14 14 9 9 10 10 16 16 17 17 11 11 17 17 11 11 11 16 16 16 16 16 18 18 15 15 18 18 15 15 15 16 16 16 14 14 11 11 1 1 1 12 12 12 13 13 13 1 1 1 9 9 9 13 13 13 1 1 1 9 9 9 12 12 12 4 4 15 15 4 4 11 11 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 8 8 8 9 9 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 16 16 16 16 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 11 11 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 15 15 15 15 9 12 13 8 19 20 8 19 20 11 15 11 15 7 27 7 27 7 10 7 10 3 6 3 6 29 30 31 29 30 31 2 10 2 10 3 5 3 5 32 33 34 32 33 34 5 10 4 27 4 19 20 4 19 20 4 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 5 7 5 7 2 6 2 6 58.2369 174.1163 -66.0229 102.3104 -17.5577 -133.769 -75.4261 164.7058 48.4945 -177.8309 6.0575 0.3141 -175.7975 177.7901 -2.7616 -0.2704 179.1779 -178.5485 1.3779 0.2085 -179.8651 -179.3658 0.3579 1.8723 -178.4041 178.8907 58.7026 -60.82 -2.3523 -122.5404 117.937 177.6256 -2.0895 -0.3727 179.9122 179.8189 0.0997 -2.1439 178.1369 -20.2394 -140.5713 99.5446 161.5494 41.2175 -78.6666 -179.9644 0.1032 0.1044 -179.3489 -72.944 47.4811 163.3553 174.8383 -64.7366 51.1376 49.0341 169.4592 -74.6666 54.6842 175.2924 -62.0247 170.5984 -68.7934 53.8895 -63.1128 57.4954 -179.8217 179.808 56.8198 -60.8509 58.0008 -64.9874 177.3419 -65.9986 171.0133 53.3426 179.7971 -0.2641 -3.7554 176.1833 -0.3195 179.3695 -175.8184 3.8706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 191 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8919 LenP2D= 29212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.43D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00190 0.00303 0.00421 0.00592 0.00773 0.00988 0.01041 0.01167 0.01261 0.01332 0.01406 0.01589 0.01681 0.01825 0.02015 0.03056 0.04230 0.04408 0.04538 0.04821 0.05293 0.05450 0.05576 0.05739 0.05787 0.06270 0.06977 0.07343 0.07385 0.07471 0.07614 0.09669 0.12786 0.14921 0.15572 0.15612 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16026 0.16075 0.16088 0.16264 0.16714 0.17111 0.23706 0.23992 0.24227 0.24840 0.24909 0.24994 0.25017 0.25086 0.25370 0.26037 0.26534 0.28195 0.29799 0.29844 0.31164 0.32410 0.32933 0.32986 0.33098 0.33163 0.33165 0.33306 0.33607 0.33648 0.33736 0.33905 0.34187 0.34295 0.34482 0.34835 0.35525 0.35963 0.36269 0.37644 0.38362 0.38648 0.40659 0.41892 0.43100 0.45894 0.46243 0.47747 0.49160 0.52073 0.81927 0.97854 RFO step: Lambda=-1.01187189D-06. 1 2 3 0.00201115 0.00000235 0.00000000 0.00000140 0.00000093 0.00000093 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 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 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 2.79277 1.87574 2.39766 2.38696 2.79368 2.66305 2.62239 2.61852 2.67542 2.78955 2.72250 2.69591 2.80033 2.62641 2.56898 2.96033 2.90656 2.91913 2.08388 2.08777 2.65631 2.73001 2.08404 2.08783 2.08452 2.09025 2.09056 2.08497 2.05404 2.07782 2.08375 2.08406 2.07777 2.08205 2.08335 1.90866 2.19305 2.23659 1.85162 2.08908 2.10345 2.09061 2.22128 2.05194 2.00953 1.81143 1.91979 1.82565 1.91471 1.88595 1.96271 1.94998 1.98321 1.86257 1.89458 1.89450 1.91481 1.91286 1.83675 2.28917 2.14968 2.20266 2.12962 1.95067 1.91615 1.94059 1.91787 1.89592 1.88717 1.90520 1.94680 1.95131 1.90625 1.88943 1.89052 1.87730 1.97430 2.14081 2.16792 2.12820 2.21681 1.93812 2.13351 2.11631 2.03332 1.87742 1.92055 1.92125 1.92442 1.92473 1.89564 1.87389 1.91729 1.92332 1.93400 1.92582 1.88980 1.11196 3.13352 -1.05572 1.66288 -0.42450 -2.48484 -1.40263 2.79317 0.73283 -3.07897 0.19474 0.00037 -3.00911 3.07860 -0.08085 0.00133 3.12507 -3.09522 0.02126 0.03577 -3.13093 -3.12759 0.02473 0.02453 -3.10634 3.12677 1.02991 -1.05877 -0.02543 -2.12229 2.07221 3.06291 -0.06768 -0.04556 3.10704 -3.12867 0.00230 -0.01951 3.11146 -0.05574 -2.16018 2.04228 3.11497 1.01053 -1.07020 3.12131 0.00265 -0.00242 -3.12584 -0.97585 1.09327 -3.10010 -2.95905 -0.88992 1.19989 1.16375 -3.05031 -0.96049 1.10371 -3.08098 -0.96973 -3.13450 -1.03602 1.07524 -0.96646 1.13203 -3.03990 -3.08128 1.08349 -0.99208 1.05944 -1.05897 -3.13454 -1.06492 3.09985 1.02428 -3.12169 -0.00192 -0.09886 3.02092 -0.02739 3.10250 -3.01656 0.11334 0.00014 -0.00003 -0.00004 0.00012 0.00007 -0.00014 0.00010 0.00003 0.00000 0.00003 -0.00010 -0.00013 -0.00002 0.00010 -0.00001 -0.00006 -0.00006 -0.00002 0.00003 0.00003 0.00006 0.00001 -0.00001 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00006 0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00007 0.00008 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00008 -0.00003 -0.00004 -0.00013 0.00002 0.00003 0.00007 0.00005 -0.00004 0.00002 0.00000 -0.00002 0.00009 -0.00007 -0.00002 -0.00006 0.00000 0.00005 0.00002 -0.00001 0.00000 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00008 0.00008 -0.00007 -0.00002 0.00008 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00005 -0.00001 0.00000 0.00003 0.00003 0.00000 -0.00004 0.00004 -0.00001 0.00003 0.00001 0.00003 0.00002 0.00000 0.00002 -0.00006 -0.00003 -0.00005 -0.00003 0.00000 0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00004 0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00006 -0.00009 0.00006 0.00000 -0.00004 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00005 -0.00009 0.00006 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00004 -0.00003 -0.00004 -0.00002 0.00005 0.00009 0.00003 0.00007 0.00008 -0.00008 0.00010 -0.00006 -0.00007 0.00000 0.00003 -0.00001 -0.00010 0.00017 -0.00005 -0.00001 -0.00004 -0.00004 0.00005 0.00016 0.00002 0.00004 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1.83681 2.28923 2.14969 2.20263 2.12967 1.95068 1.91572 1.94042 1.91825 1.89604 1.88714 1.90533 1.94681 1.95129 1.90627 1.88934 1.89060 1.87731 1.97442 2.14064 2.16799 2.12807 2.21667 1.93833 2.13342 2.11615 2.03356 1.87737 1.92049 1.92120 1.92453 1.92480 1.89562 1.87367 1.91733 1.92324 1.93404 1.92613 1.88972 1.11312 3.13505 -1.05444 1.66530 -0.42197 -2.48249 -1.40131 2.79461 0.73409 -3.08054 0.19210 -0.00030 -3.01085 3.07900 -0.07956 0.00079 3.12542 -3.09623 0.02140 0.03493 -3.13063 -3.12833 0.02434 0.02362 -3.10690 3.12657 1.02964 -1.05895 -0.02547 -2.12240 2.07220 3.06078 -0.06508 -0.04819 3.10913 -3.12947 0.00117 -0.01981 3.11082 -0.05281 -2.15719 2.04540 3.11746 1.01308 -1.06752 3.12040 0.00069 -0.00091 -3.12523 -0.97608 1.09295 -3.10016 -2.95944 -0.89040 1.19967 1.16330 -3.05085 -0.96078 1.10105 -3.08389 -0.97232 -3.13726 -1.03901 1.07255 -0.96897 1.12928 -3.04234 -3.08205 1.08284 -0.99274 1.05900 -1.05929 -3.13487 -1.06577 3.09912 1.02354 -3.12101 -0.00025 -0.09721 3.02355 -0.02391 3.10097 -3.01431 0.11057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000044 0.006093 0.002011 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.290278e-06 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 14 17 17 17 18 18 18 8 28 15 16 9 10 14 11 16 17 15 16 18 11 14 9 12 13 19 20 11 15 21 22 23 24 25 26 27 29 30 31 32 33 34 1.4779 0.9926 1.2688 1.2631 1.4784 1.4092 1.3877 1.3857 1.4158 1.4762 1.4407 1.4266 1.4819 1.3898 1.3594 1.5665 1.5381 1.5447 1.1027 1.1048 1.4057 1.4447 1.1028 1.1048 1.1031 1.1061 1.1063 1.1033 1.087 1.0995 1.1027 1.1028 1.0995 1.1018 1.1025 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 9 9 10 11 11 16 15 15 16 11 1 1 1 9 9 12 4 4 4 8 8 19 4 4 11 5 5 7 8 8 8 21 21 22 8 8 8 24 24 25 4 4 7 2 2 6 3 3 5 5 5 5 29 29 30 6 6 6 32 32 33 1 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 28 10 14 14 16 17 17 16 18 18 14 9 12 13 12 13 13 8 19 20 19 20 20 11 15 15 7 10 10 21 22 23 22 23 23 24 25 26 25 26 26 7 27 27 6 10 10 5 6 6 29 30 31 30 31 31 32 33 34 33 34 34 109.3582 125.6525 128.1473 106.0899 119.6954 120.5188 119.7831 127.27 117.5678 115.1377 103.7871 109.9958 104.6018 109.7046 108.057 112.455 111.7257 113.6293 106.7171 108.5515 108.547 109.7106 109.599 105.2383 131.1596 123.1678 126.2032 122.0183 111.7652 109.7874 111.1877 109.8857 108.6284 108.1268 109.1599 111.5432 111.8018 109.2203 108.2561 108.3189 107.5613 113.1193 122.6594 124.2128 121.9368 127.0139 111.0458 122.2409 121.2557 116.5005 107.5684 110.0394 110.0795 110.261 110.2792 108.6119 107.3662 109.8525 110.198 110.8102 110.3415 108.2777 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 28 28 28 10 10 10 14 14 14 9 9 14 14 9 9 10 10 16 16 17 17 11 11 17 17 11 11 11 16 16 16 16 16 18 18 15 15 18 18 15 15 15 16 16 16 14 14 11 11 1 1 1 12 12 12 13 13 13 1 1 1 9 9 9 13 13 13 1 1 1 9 9 9 12 12 12 4 4 15 15 4 4 11 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 8 8 8 9 9 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 16 16 16 16 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 11 11 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 15 15 15 9 12 13 8 19 20 8 19 20 11 15 11 15 7 27 7 27 7 10 7 10 3 6 3 6 29 30 31 29 30 31 2 10 2 10 3 5 3 5 32 33 34 32 33 34 5 10 4 27 4 19 20 4 19 20 4 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 5 7 5 7 2 6 2 63.7106 179.5375 -60.4881 95.2759 -24.3221 -142.3711 -80.365 160.037 41.988 -176.412 11.1576 0.0213 -172.4091 176.3907 -4.6323 0.0761 179.0531 -177.343 1.2181 2.0497 -179.3892 -179.1975 1.4172 1.4052 -177.9801 179.1505 59.0094 -60.6631 -1.4573 -121.5984 118.7291 175.4918 -3.8777 -2.6104 178.0202 -179.2597 0.1321 -1.1181 178.2737 -3.1935 -123.7692 117.014 178.4747 57.899 -61.3178 178.838 0.1517 -0.1389 -179.0974 -55.9123 62.6396 -177.6226 -169.5408 -50.9889 68.7489 66.678 -174.77 -55.0323 63.238 -176.5274 -55.5614 -179.5939 -59.3593 61.6067 -55.3739 64.8607 -174.1733 -176.5441 62.0797 -56.8418 60.7016 -60.6746 -179.5961 -61.0153 177.6085 58.687 -178.8597 -0.1098 -5.6641 173.0857 -1.5696 177.7603 -172.8361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 0 236.14269999999988 AuxInfo=1/0/N:12,13,17,18,9,14,10,11,15,16,8,7,5,6,4,2,3,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1/rA:34OO1O1NNNN2CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s4s8;s4;s5s7s10;s8;s8;s4s7;s2s6s10;s3s5s6;s5;s6;s9;s9;s12;s12;s12;s13;s13;s13;s14;s1;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.543388 0.000000 6.884774 4.619724 0.000000 3.079405 3.104516 5.420160 0.000000 5.637466 4.151096 2.300872 3.582298 0.000000 4.950525 2.303472 2.316433 3.763341 2.440961 0.000000 4.896784 4.698954 4.798734 2.290602 2.508217 4.152791 0.000000 1.432662 3.974622 7.375381 2.543568 5.796162 5.446471 4.499298 0.000000 2.442409 3.135139 6.550290 1.466037 4.940000 4.582380 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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 32 H 1S 2S 33 H 1S 2S 34 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13229 0.85950 0.94182 0.90985 1.08567 1.18687 1.19326 0.28355 0.43193 0.40381 1.13241 0.85925 0.96795 0.84498 1.22041 1.15100 1.04802 0.36412 0.27905 0.36404 1.13242 0.85926 0.96904 0.83624 1.06125 1.29143 1.06760 0.21904 0.41823 0.37713 1.15922 0.83094 0.83105 0.71301 0.98959 0.98646 1.10426 0.10505 0.05190 0.38496 1.15915 0.83109 0.82021 0.71599 0.97152 0.96003 1.16219 0.07130 0.07993 0.40152 1.15927 0.83098 0.82649 0.72638 0.97150 0.95535 1.13715 0.08441 0.12693 0.41716 1.15981 0.83027 0.88597 0.77420 0.91815 1.08683 0.89964 -0.00823 0.25151 0.29791 1.17449 0.81404 0.75375 0.40650 0.86906 0.83449 0.80345 0.01861 0.00523 -0.00734 1.17430 0.81415 0.72882 0.69493 0.79828 0.93096 0.91268 0.07715 0.21306 0.13894 1.17414 0.81407 0.74309 0.36552 0.81389 0.91988 0.91591 -0.03909 -0.02410 0.24313 1.17427 0.81407 0.76287 0.32348 0.85750 0.89052 0.84252 -0.02041 0.07943 0.19942 1.17420 0.81425 0.72702 0.68972 0.87992 0.91893 0.93229 0.15240 0.20639 0.22941 1.17421 0.81427 0.72630 0.69332 0.92984 0.88869 0.91664 0.23570 0.14336 0.23656 1.17440 0.81419 0.77784 0.44329 0.90991 0.83306 0.82495 0.10576 0.10771 0.21537 1.17441 0.81394 0.78885 0.16752 0.84062 0.91562 0.78722 0.07129 0.09593 0.15078 1.17439 0.81439 0.78712 0.14461 0.87142 0.84532 0.80963 0.06271 0.12992 0.15153 1.17424 0.81438 0.73409 0.71091 0.89779 0.83570 0.95505 0.16992 0.11089 0.21060 1.17424 0.81438 0.73395 0.70204 0.94841 0.77275 0.96531 0.17330 0.09674 0.22053 0.49224 0.21466 0.50916 0.26496 0.50839 0.24785 0.51430 0.28078 0.51048 0.24815 0.51493 0.27804 0.51446 0.24790 0.50921 0.23783 0.51205 0.20876 0.49364 0.16507 0.50063 0.22965 0.50864 0.24468 0.50868 0.24378 0.50252 0.23235 0.50540 0.23765 0.50962 0.24304 -2.5554 2.3716 -0.7622 3.5687 -106.3664 -111.1533 -105.8442 -6.4727 3.1548 0.6338 1.4216 -3.3653 1.9437 -6.4727 3.1548 0.6338 -59.1749 -14.4267 -6.7129 34.6186 39.0947 -28.3432 11.1592 3.8822 -1.5047 2.5269 -4629.1938 -1613.6703 -360.6715 105.5087 4.9441 -44.9301 -62.0611 15.2105 -45.3764 -910.1617 -800.6017 -327.4629 25.3850 28.7344 0.8688 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 0 236.14269999999988 AuxInfo=1/0/N:12,13,17,18,9,14,10,11,15,16,8,7,5,6,4,2,3,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1/rA:34OO1O1NNNN2CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s4s8;s4;s5s7s10;s8;s8;s4s7;s2s6s10;s3s5s6;s5;s6;s9;s9;s12;s12;s12;s13;s13;s13;s14;s1;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.575042 0.000000 6.670958 4.714355 0.000000 2.958716 3.136469 5.466085 0.000000 5.346021 4.198998 2.346898 3.567495 0.000000 4.771503 2.370502 2.345350 3.759505 2.417041 0.000000 4.656914 4.735406 4.814687 2.292445 2.475221 4.119548 0.000000 1.477870 3.957670 7.368264 2.548742 5.744637 5.398832 4.506260 0.000000 2.494291 3.184229 6.627485 1.478352 4.947594 4.619912 3.721756 1.566542 0.000000 3.347214 2.429772 4.095176 1.409227 2.441580 2.378540 2.314380 3.499194 2.569058 0.000000 4.352900 3.693501 3.587270 2.236757 1.385663 2.739921 1.389838 4.519986 3.675041 1.405658 0.000000 2.386609 4.503054 8.523595 3.849136 7.090149 6.379584 5.966957 1.538086 2.512660 4.733664 5.903562 0.000000 2.471796 5.323541 8.103949 3.146288 6.213017 6.405129 4.505678 1.544735 2.586281 4.282108 4.932362 2.551643 0.000000 3.883674 4.421029 5.745510 1.387710 3.515332 4.523677 1.359447 3.392395 2.577917 2.235090 2.163399 4.799639 3.365689 0.000000 3.649044 1.268789 3.699294 2.598612 2.933254 1.440683 3.684980 4.082014 3.231379 1.444659 2.506965 5.006066 5.199951 3.656349 0.000000 5.550545 3.706841 1.263125 4.204834 1.415771 1.426613 3.739235 6.151702 5.373167 2.832659 2.422429 7.330693 6.895176 4.549600 2.569057 0.000000 6.548929 5.673726 2.831017 4.703281 1.476168 3.781567 2.960320 6.907185 6.157353 3.790281 2.485277 8.332435 7.134282 4.265887 4.408802 2.501934 0.000000 5.632250 2.808194 2.724192 5.064446 3.745313 1.481872 5.600868 6.388556 5.690604 3.752498 4.220442 7.143718 7.550687 5.955501 2.499515 2.455047 4.956213 0.000000 2.748899 2.380312 6.439162 2.083129 5.086471 4.240737 4.348277 2.183817 1.102741 2.659134 3.978167 2.652964 3.519998 3.392642 2.801227 5.230185 6.428031 5.095771 0.000000 3.445645 4.056601 7.426022 2.108407 5.622563 5.490188 4.073459 2.200469 1.104798 3.367060 4.297121 2.820323 2.795465 2.794436 4.123511 6.168399 6.725427 6.580361 1.803869 0.000000 2.646181 5.319429 9.185882 4.693913 7.788128 7.104589 6.668558 2.174948 3.483067 5.533007 6.636558 1.102829 2.758665 5.540577 5.800654 8.026552 8.988825 7.825304 3.687535 3.815051 0.000000 3.373953 5.110559 9.193974 4.186228 7.640641 7.042890 6.289787 2.194247 2.754333 5.248433 6.378752 1.104833 2.856668 5.014108 5.620699 7.968856 8.844650 7.852015 2.962077 2.611540 1.793125 0.000000 2.582359 3.906622 8.252129 4.070965 7.076729 6.001177 6.299586 2.176395 2.753091 4.699304 6.002594 1.103080 3.503236 5.232139 4.648940 7.108422 8.419992 6.570409 2.429718 3.215948 1.786052 1.799284 0.000000 3.442468 5.921736 8.828902 3.558258 6.833035 7.110147 4.884606 2.205568 2.862764 4.866676 5.485391 2.833198 1.106112 3.622610 5.845343 7.592271 7.705078 8.284588 3.832805 2.623711 3.125254 2.693794 3.860472 0.000000 2.770220 5.409072 7.527106 2.867319 5.516768 6.076748 3.690731 2.208940 2.866549 3.910982 4.270393 3.522020 1.106275 2.715483 5.023736 6.350300 6.288248 7.337262 3.881239 3.155650 3.775456 3.874983 4.357825 1.792761 0.000000 2.688043 5.995636 8.761289 4.128403 6.973702 7.090604 5.395706 2.173858 3.532635 5.129065 5.770760 2.777886 1.103319 4.361269 5.936015 7.597061 7.869959 8.156085 4.338847 3.809581 2.527147 3.203335 3.758252 1.791075 1.782615 0.000000 4.321543 5.306223 6.804254 2.176047 4.532828 5.600266 2.165927 3.541080 2.899222 3.277353 3.217849 4.854570 3.118646 1.086954 4.664691 5.623832 5.121449 7.018870 3.876302 2.760456 5.540171 4.885527 5.468319 3.087185 2.483054 4.125387 0.000000 0.992598 3.602581 5.969985 2.635559 4.553769 4.288754 3.929439 2.035152 2.703803 2.834487 3.615994 3.270542 2.658664 3.367575 3.333172 4.864795 5.676669 5.293071 3.094639 3.690505 3.560685 4.164420 3.507404 3.688278 2.537759 2.973334 3.925003 0.000000 7.266072 6.097320 2.315790 5.601835 2.089951 3.936790 4.029184 7.755492 7.017142 4.531436 3.366721 9.138198 8.079732 5.301495 4.865683 2.517940 1.099535 4.847669 7.173182 7.645515 9.782714 9.705110 9.135601 8.702971 7.260878 8.776217 6.194935 6.398907 0.000000 6.437950 6.170136 3.595608 4.853827 2.123791 4.423116 2.940804 6.838952 6.297833 4.117766 2.786820 8.327252 6.863652 4.247773 4.908974 3.233639 1.102671 5.643028 6.712699 6.876736 8.879962 8.871794 8.527214 7.472673 5.923442 7.505633 4.995423 5.498600 1.806814 0.000000 7.088850 6.108054 3.579743 4.861464 2.124419 4.393830 2.938626 7.235377 6.327278 4.131733 2.798567 8.652555 7.394763 4.247994 4.876034 3.217117 1.102835 5.597264 6.641951 6.730393 9.380779 9.040715 8.783686 7.822889 6.545559 8.220559 4.985721 6.264093 1.807149 1.791189 0.000000 5.304697 2.263360 3.802258 5.056964 4.507574 2.092248 6.023979 6.037523 5.396363 3.911961 4.699227 6.579421 7.342665 6.140069 2.488080 3.363952 5.834488 1.099507 4.643615 6.287642 7.255919 7.284321 5.881629 8.054642 7.291550 7.911369 7.152367 5.158190 5.842412 6.474273 6.434823 0.000000 5.931042 3.611280 2.656404 5.714965 4.058283 2.125741 6.081821 6.881369 6.379960 4.379382 4.701642 7.669339 7.975996 6.534991 3.246636 2.716822 5.117148 1.101775 5.858645 7.341687 8.235248 8.473759 7.118203 8.804105 7.710867 8.475105 7.607555 5.524013 4.860832 5.688213 5.910810 1.812067 0.000000 6.605676 3.519195 2.721186 5.688866 4.064936 2.130610 6.049634 7.238565 6.373641 4.376856 4.692837 7.985768 8.392166 6.496224 3.209218 2.747629 5.120399 1.102464 5.751271 7.163266 8.736965 8.609834 7.396416 9.053174 8.153541 9.069733 7.555220 6.261411 4.882681 5.957271 5.628420 1.807505 1.786401 0.000000 0.7556856 0.2883889 0.2282247 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8922 LenP2D= 29230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.50D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -871.946265888171 -871.579987571855 0.366278316316 -872.250656727886 -0.670669156031 -872.343904988237 -0.093248260352 -872.368033601232 -0.024128612995 -872.379147059230 -0.011113457997 -872.380234254521 -0.001087195291 -872.380303295960 -0.000069041440 -872.380314136573 -0.000010840613 -872.380413808781 -0.000099672207 -872.380412989284 0.000000819497 -872.380414274744 -0.000001285460 -872.380414306076 -0.000000031332 -872.380414346763 -0.000000040687 -872.380414351265 -0.000000004502 -872.380414351480 -0.000000000215 -872.380414351483 -0.000000000003 -872.380414351533 -0.000000000050 -872.380414352 18 8.687991567494e+02 -4.838134199006e+03 1.696117576921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00536830e+00 9.33053984e-01 -2.99859465e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 7 7 7 7 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 0.000247841 -0.022747249 0.016780147 -0.046960498 -0.060712081 -0.021082943 0.063325187 -0.014844619 0.013148768 0.003819035 0.001367121 -0.001373774 -0.004624324 0.004324627 -0.001855347 0.004946093 0.003864201 0.002971002 -0.003226952 0.002592800 -0.000953470 -0.000896984 0.004900299 -0.011754045 -0.010540525 -0.012059596 -0.014207983 0.010448636 0.011613995 0.005550360 -0.013070810 -0.014629967 -0.003539573 -0.005928800 -0.004111951 -0.000090497 -0.006787315 0.004371039 0.005687895 0.018913981 -0.004415330 0.002964173 0.038805217 0.049505498 0.016764017 -0.052940940 0.016140501 -0.009818229 0.002441905 0.000735360 0.000997079 -0.001310837 -0.002446822 0.002558798 -0.001026860 0.013882900 0.006225762 0.002178959 0.001840266 0.004336447 0.000265119 0.002036710 0.003192496 -0.002932889 0.005448428 -0.005037908 0.003609738 -0.001797318 -0.002955440 -0.002424535 0.005906096 -0.005713718 0.006452753 0.001809984 0.000198722 -0.002358296 -0.003023711 0.000746184 -0.002084785 -0.000001904 -0.000665914 0.010836355 0.004398933 0.003129267 -0.006257961 -0.002833106 -0.001808784 -0.000985664 -0.000899475 -0.000990451 -0.001225913 -0.000854753 0.000148525 -0.000082149 0.006372060 -0.001262153 -0.001251516 0.003810268 -0.001890774 0.000627734 0.000456798 -0.000398635 0.063325187 0.014579151 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -872.393421087416 -872.393483530113 -0.000062442697 -872.393480278339 0.000003251774 -872.393484191373 -0.000003913034 -872.393484301641 -0.000000110269 -872.393484330747 -0.000000029106 -872.393484333517 -0.000000002770 -872.393484333746 -0.000000000229 -872.393484333738 0.000000000008 -872.393484333782 -0.000000000044 -872.393484334 10 8.684355155619e+02 -4.834919680045e+03 1.694712715460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.765777 -18.751856 -18.747946 -14.091084 -14.071308 -14.063034 -14.019717 -10.044688 -10.026782 -9.991373 -9.985615 -9.980715 -9.962793 -9.957321 -9.935173 -9.924767 -9.903860 -9.894997 -0.991060 -0.971516 -0.957871 -0.936857 -0.899704 -0.862613 -0.839428 -0.744261 -0.725244 -0.674861 -0.667218 -0.653437 -0.640026 -0.608348 -0.590966 -0.555460 -0.544880 -0.523987 -0.490748 -0.473478 -0.466399 -0.447994 -0.442062 -0.432172 -0.418884 -0.409653 -0.408247 -0.394865 -0.389229 -0.384736 -0.380845 -0.372659 -0.356474 -0.350925 -0.349515 -0.349008 -0.347548 -0.346493 -0.332772 -0.324688 -0.296232 -0.282409 -0.258791 -0.253707 -0.242141 -0.236136 -0.230706 -0.218244 -0.203718 -0.080772 -0.033301 -0.023057 0.030345 0.060176 0.063969 0.069525 0.070470 0.077862 0.089216 0.093072 0.101825 0.105957 0.111729 0.116753 0.123483 0.129498 0.131862 0.144858 0.150109 0.157414 0.165329 0.166818 0.169757 0.175842 0.177196 0.185269 0.186818 0.194719 0.203948 0.209771 0.212898 0.218956 0.233005 0.236964 0.245314 0.248731 0.256835 0.260064 0.274441 0.277513 0.281514 0.293298 0.300733 0.305407 0.312507 0.315839 0.329598 0.337931 0.344639 0.349765 0.358505 0.361736 0.366403 0.371496 0.377997 0.382079 0.404566 0.414514 0.422039 0.432187 0.438744 0.447745 0.456738 0.467712 0.480842 0.487618 0.504927 0.518441 0.529643 0.555613 0.586659 0.590787 0.614265 0.619230 0.639500 0.647576 0.681935 0.699152 0.728884 0.746630 0.750973 0.771138 0.785729 0.789276 0.806450 0.823457 0.832398 0.837855 0.854425 0.867121 0.885058 0.887878 0.893804 0.923051 0.939956 0.946228 0.959848 0.977166 1.003505 1.023570 1.033924 1.055716 1.060842 1.075085 1.083705 1.088212 1.110382 1.126704 1.137072 1.152094 1.158766 1.182041 1.194876 1.214006 1.235055 1.261152 1.270025 1.277666 1.351870 1.414612 1.437667 1.474822 1.540522 1.674882 1.696679 1.721006 22.314849 22.389374 22.451564 22.474354 22.550119 22.559385 22.572788 22.612087 22.620388 22.630883 22.697890 31.463103 31.484458 31.495379 31.551790 41.513886 41.547096 41.558817 29.118059 29.117391 29.117501 22.044871 22.044917 22.045715 22.046769 15.959080 15.956695 15.952763 15.954831 15.962342 15.951630 15.956616 15.957098 15.956986 15.955726 15.955521 2.085234 2.018655 2.492681 2.464724 2.203281 2.194332 2.061844 1.676283 1.707596 1.632496 1.599288 1.683683 1.366287 1.813342 1.704142 1.656859 1.490783 1.596524 1.689587 1.514526 1.222882 1.307374 1.516065 1.176537 1.529424 1.492731 1.381330 1.182472 1.340259 1.386693 1.776024 2.001508 1.434509 1.217731 1.318330 1.187338 1.402476 1.616871 1.376581 1.297091 1.765315 1.935304 1.695474 1.996546 2.317199 2.030738 2.254000 2.449818 1.902483 1.975806 2.215059 2.046589 1.496643 1.958571 1.877501 1.645456 1.668537 1.627981 1.754979 1.506887 1.519366 1.446300 1.275684 1.336916 1.190512 1.782067 1.276562 1.700869 1.870573 1.522733 1.445199 1.296055 1.316233 1.451661 0.977760 1.392618 1.337543 1.334392 1.540761 1.557962 1.575718 1.743134 1.376120 1.330998 1.827443 1.699864 1.600031 1.622173 1.620900 1.741199 2.063389 1.661613 1.648059 1.538747 1.437970 1.746016 2.526073 1.832142 2.119461 2.003548 2.314158 2.001425 2.053086 1.782338 2.102066 2.003539 2.372708 1.899456 2.108316 2.288710 2.443004 1.975265 2.067137 2.544130 2.697984 1.787810 2.360738 2.038665 3.233620 3.019891 2.164820 2.198999 2.167345 2.237853 2.198760 2.358006 2.277185 2.335416 2.223007 2.547557 2.614114 2.568542 2.620630 2.719133 2.964409 2.610245 2.817585 2.877886 2.754874 2.866676 2.888342 2.924287 2.882928 2.840170 2.945731 2.860109 2.906869 2.740953 2.902601 2.684759 2.740368 2.718677 2.554007 2.740519 2.631280 2.638293 2.679114 2.764481 2.717483 2.794289 2.891794 2.733888 2.749695 2.835184 2.864158 3.014233 2.826764 2.709626 3.189909 3.913202 4.058239 3.900869 4.306231 5.183955 5.038982 5.195923 57.403195 57.401536 57.417080 57.398527 57.393174 57.396097 57.395813 57.401173 57.378239 57.392447 57.397150 80.073504 80.071016 80.072492 80.069520 105.848442 105.844592 105.842876 8.684355155619D+02 PT3070.700S 2017-11-28T22:36:54.000+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 32 33 34 O O O N N N N 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 -0.428548 -0.231227 -0.231647 -0.156442 -0.172932 -0.235601 -0.096068 0.327723 -0.483263 0.073557 0.076308 -0.724529 -0.758901 -0.206476 0.193821 0.208957 -0.613570 -0.601663 0.293094 0.225880 0.243755 0.204923 0.241372 0.207030 0.237644 0.252962 0.279190 0.341286 0.269726 0.246674 0.247536 0.265136 0.256946 0.247348 0.00000 -14.06303 -14.01972 -10.04469 -10.02678 -9.99137 -9.98562 -9.98071 -9.96279 -9.95732 -9.93517 -9.92477 -9.90386 -9.89500 -0.99106 -0.97152 -0.95787 -0.93686 -0.89970 -0.86261 -0.83943 -0.74426 -0.72524 -0.67486 -0.66722 -0.65344 -0.64003 -0.60835 -0.59097 -0.55546 -0.54488 -0.52399 -0.49075 -0.47348 -0.46640 -0.44799 -0.44206 -0.43217 -0.41888 -0.40965 -0.40825 -0.39486 -0.38923 -0.38474 -0.38085 -0.37266 -0.35647 -0.35093 -0.34952 -0.34901 -0.34755 -0.34649 -0.33277 -0.32469 -0.29623 -0.28241 -0.25879 -0.25371 -0.24214 -0.23614 -0.23071 -0.21824 -0.20372 -0.08077 -0.03330 -0.02306 0.03034 0.06018 0.06397 0.06953 0.07047 0.07786 0.08922 0.09307 0.10182 0.10596 0.11173 0.11675 0.12348 0.12950 0.13186 0.14486 0.15011 0.15741 0.16533 0.16682 0.16976 0.17584 0.17720 0.18527 0.18682 0.19472 0.20395 0.20977 0.21290 0.21896 0.23300 0.23696 0.24531 0.24873 0.25683 0.26006 0.27444 0.27751 0.28151 0.29330 0.30073 0.30541 0.31251 0.31584 0.32960 0.33793 0.34464 0.34976 0.35851 0.36174 0.36640 0.37150 0.37800 0.38208 0.40457 0.41451 0.42204 0.43219 0.43874 0.44775 0.45674 0.46771 0.48084 0.48762 0.50493 0.51844 0.52964 0.55561 0.58666 0.59079 0.61427 0.61923 0.63950 0.64758 0.68193 0.69915 0.72888 0.74663 0.75097 0.77114 0.78573 0.78928 0.80645 0.82346 0.83240 0.83786 0.85442 0.86712 0.88506 0.88788 0.89380 0.92305 0.93996 0.94623 0.95985 0.97717 1.00351 1.02357 1.03392 1.05572 1.06084 1.07508 1.08370 1.08821 1.11038 1.12670 1.13707 1.15209 1.15877 1.18204 1.19488 1.21401 1.23506 1.26115 1.27002 1.27767 1.35187 1.41461 1.43767 1.47482 1.54052 1.67488 1.69668 1.72101 22.31485 22.38937 22.45156 22.47435 22.55012 22.55938 22.57279 22.61209 22.62039 22.63088 22.69789 31.46310 31.48446 31.49538 31.55179 41.51389 41.54710 41.55882 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 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0.211471 -0.611082 -0.599410 0.286003 0.222322 0.234762 0.199503 0.250193 0.207402 0.232167 0.250871 0.280037 0.339990 0.271444 0.246453 0.248421 0.269135 0.252101 0.249801 0.00000 -1.29214813e+00 1.19779109e+00 -3.20097951e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2843 3.0445 -0.8136 4.5517 -105.5658 -111.1131 -106.7141 -5.4804 2.7255 0.6588 2.2318 -3.3154 1.0835 -5.4804 2.7255 0.6588 -80.0664 -12.7169 -5.4664 26.9581 38.6269 -27.4250 10.3754 7.6803 -1.6996 4.5700 -4575.0512 -1611.8252 -381.9425 158.7956 -2.4512 -15.8969 -78.9735 29.2263 -58.3948 -911.1905 -791.4360 -335.2349 16.6167 26.1323 6.7720 0 -872.3934843 4.042E-9 9.028E-5 1.6593207,-2.4649074,0.8055867,-4.0745478,2.0263631,0.4898098 C01 [X(C11H16N4O3)] -1.2921481 1.1977911 -0.320098 @ 0.000085953 -0.000023193 0.000118465 0.000048905 0.000084544 -0.000165179 0.000121060 -0.000004052 -0.000003276 0.000146317 -0.000075864 0.000113447 0.000066752 -0.000069832 -0.000044961 0.000013760 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-0.000007767 0.000003092 0.000008287 0.000004806 0.000020860 0.000012410 0.000019577 236.14269999999988 AuxInfo=1/0/N:12,13,17,18,9,14,10,11,15,16,8,7,5,6,4,2,3,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1/rA:34OO1O1NNNN2CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s4s8;s4;s5s7s10;s8;s8;s4s7;s2s6s10;s3s5s6;s5;s6;s9;s9;s12;s12;s12;s13;s13;s13;s14;s1;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000218659 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H16N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.14269999999988 0 1 AuxInfo=1/0/N:12,13,17,18,9,14,10,11,15,16,8,7,5,6,4,2,3,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1/rA:34OO1O1NNNN2CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s4s8;s4;s5s7s10;s8;s8;s4s7;s2s6s10;s3s5s6;s5;s6;s9;s9;s12;s12;s12;s13;s13;s13;s14;s1;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13113.inp" -scrdir="/scratch/" chk=000218659-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000218659 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 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 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 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| 0.000575 0.000111 0.054369 0.017013 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.041223e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1399.3779022879 212 496 212 67 67 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 34 34 34 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 0 236.14269999999988 AuxInfo=1/0/N:12,13,17,18,9,14,10,11,15,16,8,7,5,6,4,2,3,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1/rA:34OO1O1NNNN2CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s4s8;s4;s5s7s10;s8;s8;s4s7;s2s6s10;s3s5s6;s5;s6;s9;s9;s12;s12;s12;s13;s13;s13;s14;s1;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.575042 0.000000 6.670959 4.714355 0.000000 2.958717 3.136469 5.466085 0.000000 5.346022 4.198998 2.346898 3.567495 0.000000 4.771503 2.370502 2.345349 3.759504 2.417041 0.000000 4.656915 4.735407 4.814688 2.292445 2.475221 4.119549 0.000000 1.477870 3.957670 7.368264 2.548743 5.744638 5.398833 4.506261 0.000000 2.494292 3.184230 6.627485 1.478352 4.947595 4.619913 3.721756 1.566543 0.000000 3.347214 2.429772 4.095177 1.409226 2.441581 2.378541 2.314381 3.499194 2.569058 0.000000 4.352901 3.693501 3.587271 2.236757 1.385664 2.739921 1.389838 4.519986 3.675041 1.405658 0.000000 2.386610 4.503054 8.523596 3.849136 7.090150 6.379585 5.966957 1.538086 2.512660 4.733663 5.903562 0.000000 2.471797 5.323541 8.103949 3.146289 6.213018 6.405129 4.505677 1.544735 2.586281 4.282108 4.932363 2.551643 0.000000 3.883674 4.421029 5.745511 1.387710 3.515332 4.523678 1.359447 3.392396 2.577917 2.235090 2.163399 4.799639 3.365689 0.000000 3.649045 1.268790 3.699294 2.598612 2.933254 1.440683 3.684980 4.082014 3.231380 1.444659 2.506965 5.006067 5.199951 3.656349 0.000000 5.550545 3.706841 1.263125 4.204834 1.415771 1.426613 3.739236 6.151703 5.373168 2.832659 2.422429 7.330693 6.895177 4.549600 2.569057 0.000000 6.548929 5.673726 2.831017 4.703281 1.476167 3.781566 2.960320 6.907185 6.157353 3.790281 2.485277 8.332435 7.134282 4.265888 4.408801 2.501934 0.000000 5.632250 2.808193 2.724193 5.064446 3.745313 1.481872 5.600869 6.388556 5.690604 3.752498 4.220442 7.143718 7.550688 5.955501 2.499514 2.455047 4.956213 0.000000 2.748899 2.380312 6.439161 2.083129 5.086471 4.240737 4.348276 2.183818 1.102741 2.659133 3.978167 2.652964 3.519999 3.392641 2.801226 5.230185 6.428030 5.095770 0.000000 3.445646 4.056601 7.426022 2.108407 5.622563 5.490188 4.073458 2.200470 1.104798 3.367059 4.297120 2.820324 2.795465 2.794435 4.123511 6.168399 6.725426 6.580360 1.803869 0.000000 2.646182 5.319429 9.185882 4.693914 7.788129 7.104589 6.668558 2.174948 3.483067 5.533007 6.636558 1.102829 2.758665 5.540577 5.800654 8.026553 8.988825 7.825304 3.687535 3.815051 0.000000 3.373953 5.110559 9.193974 4.186228 7.640641 7.042890 6.289787 2.194247 2.754332 5.248432 6.378751 1.104833 2.856668 5.014108 5.620699 7.968856 8.844650 7.852014 2.962077 2.611540 1.793125 0.000000 2.582358 3.906622 8.252129 4.070964 7.076728 6.001177 6.299585 2.176394 2.753091 4.699303 6.002594 1.103080 3.503236 5.232139 4.648940 7.108422 8.419991 6.570408 2.429718 3.215948 1.786052 1.799284 0.000000 3.442469 5.921736 8.828902 3.558258 6.833035 7.110147 4.884605 2.205568 2.862764 4.866675 5.485391 2.833199 1.106111 3.622609 5.845343 7.592271 7.705077 8.284588 3.832806 2.623711 3.125253 2.693794 3.860472 0.000000 2.770220 5.409072 7.527106 2.867320 5.516768 6.076748 3.690731 2.208940 2.866549 3.910981 4.270392 3.522020 1.106275 2.715482 5.023736 6.350300 6.288247 7.337262 3.881239 3.155650 3.775456 3.874983 4.357824 1.792760 0.000000 2.688043 5.995636 8.761288 4.128403 6.973702 7.090604 5.395706 2.173857 3.532635 5.129064 5.770759 2.777886 1.103318 4.361268 5.936015 7.597061 7.869958 8.156084 4.338847 3.809581 2.527147 3.203335 3.758251 1.791074 1.782615 0.000000 4.321543 5.306222 6.804254 2.176047 4.532828 5.600266 2.165927 3.541080 2.899222 3.277353 3.217849 4.854570 3.118646 1.086953 4.664690 5.623832 5.121449 7.018870 3.876301 2.760455 5.540171 4.885526 5.468318 3.087184 2.483054 4.125386 0.000000 0.992598 3.602581 5.969985 2.635560 4.553769 4.288754 3.929439 2.035152 2.703804 2.834486 3.615994 3.270542 2.658665 3.367575 3.333171 4.864795 5.676668 5.293071 3.094639 3.690505 3.560686 4.164420 3.507404 3.688278 2.537758 2.973334 3.925003 0.000000 7.266073 6.097320 2.315791 5.601834 2.089951 3.936790 4.029184 7.755492 7.017143 4.531437 3.366721 9.138198 8.079733 5.301495 4.865682 2.517940 1.099534 4.847669 7.173182 7.645514 9.782714 9.705110 9.135601 8.702971 7.260878 8.776217 6.194935 6.398907 0.000000 6.437951 6.170136 3.595608 4.853828 2.123792 4.423116 2.940805 6.838953 6.297834 4.117767 2.786821 8.327253 6.863653 4.247774 4.908974 3.233640 1.102671 5.643028 6.712699 6.876737 8.879962 8.871794 8.527214 7.472673 5.923442 7.505634 4.995423 5.498601 1.806813 0.000000 7.088851 6.108054 3.579743 4.861464 2.124419 4.393830 2.938627 7.235378 6.327279 4.131734 2.798567 8.652556 7.394764 4.247994 4.876034 3.217117 1.102836 5.597265 6.641950 6.730392 9.380779 9.040715 8.783686 7.822889 6.545559 8.220559 4.985721 6.264093 1.807149 1.791190 0.000000 5.304697 2.263359 3.802258 5.056964 4.507574 2.092247 6.023979 6.037523 5.396364 3.911961 4.699226 6.579421 7.342666 6.140069 2.488080 3.363952 5.834487 1.099506 4.643615 6.287642 7.255919 7.284321 5.881629 8.054641 7.291549 7.911368 7.152367 5.158190 5.842412 6.474273 6.434823 0.000000 5.931042 3.611279 2.656404 5.714965 4.058284 2.125741 6.081821 6.881369 6.379960 4.379382 4.701643 7.669339 7.975997 6.534991 3.246635 2.716822 5.117148 1.101775 5.858645 7.341686 8.235249 8.473758 7.118202 8.804105 7.710866 8.475105 7.607554 5.524013 4.860832 5.688213 5.910810 1.812067 0.000000 6.605676 3.519195 2.721186 5.688865 4.064936 2.130609 6.049635 7.238566 6.373642 4.376856 4.692837 7.985768 8.392166 6.496224 3.209218 2.747629 5.120399 1.102464 5.751271 7.163266 8.736966 8.609834 7.396416 9.053174 8.153541 9.069732 7.555219 6.261411 4.882681 5.957271 5.628419 1.807505 1.786401 0.000000 C11H16N4O3 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 0 236.14269999999988 AuxInfo=1/0/N:12,13,17,18,9,14,10,11,15,16,8,7,5,6,4,2,3,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1/rA:34OO1O1NNNN2CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s4s8;s4;s5s7s10;s8;s8;s4s7;s2s6s10;s3s5s6;s5;s6;s9;s9;s12;s12;s12;s13;s13;s13;s14;s1;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7556855 0.2883889 0.2282247 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= 9870 NPrTT= 50512 LenC2= 8922 LenP2D= 29230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.50D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -871.951433228065 -871.209269572357 0.742163655707 -871.963381062905 -0.754111490548 -872.369380952040 -0.405999889135 -872.377416790110 -0.008035838070 -872.391202966539 -0.013786176429 -872.393285842768 -0.002082876230 -872.393483984256 -0.000198141488 -872.393517588570 -0.000033604313 -872.393522763864 -0.000005175295 -872.393516606751 0.000006157114 -872.393516596696 0.000000010054 -872.393516937342 -0.000000340646 -872.393516991335 -0.000000053993 -872.393517042508 -0.000000051173 -872.393517046029 -0.000000003521 -872.393517046354 -0.000000000326 -872.393517046404 -0.000000000050 -872.393517046423 -0.000000000019 -872.393517046 19 8.684353292018e+02 -4.834919146996e+03 1.694712398460e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736098. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.72D-15 1.00D-09 XBig12= 3.70D+02 1.30D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.72D-15 1.00D-09 XBig12= 1.61D+02 2.50D+00. 102 vectors produced by pass 2 Test12= 9.72D-15 1.00D-09 XBig12= 5.58D-01 8.04D-02. 102 vectors produced by pass 3 Test12= 9.72D-15 1.00D-09 XBig12= 2.22D-04 2.11D-03. 68 vectors produced by pass 4 Test12= 9.72D-15 1.00D-09 XBig12= 4.00D-08 3.09D-05. 11 vectors produced by pass 5 Test12= 9.72D-15 1.00D-09 XBig12= 3.90D-12 2.24D-07. 2 vectors produced by pass 6 Test12= 9.72D-15 1.00D-09 XBig12= 8.70D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 489 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.288 -2.121 168.773 -16.903 -0.801 98.534 352.358 13.568 351.001 -51.452 -6.083 167.409 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2476.100S 2017-11-28T22:47:28.000+01:00 -18.76576 -18.75186 -18.74794 -14.09108 -14.07131 -14.06303 -14.01973 -10.04469 -10.02679 -9.99138 -9.98563 -9.98072 -9.96280 -9.95733 -9.93517 -9.92477 -9.90386 -9.89500 -0.99106 -0.97152 -0.95787 -0.93685 -0.89971 -0.86261 -0.83943 -0.74427 -0.72525 -0.67486 -0.66722 -0.65344 -0.64003 -0.60835 -0.59097 -0.55546 -0.54488 -0.52399 -0.49075 -0.47348 -0.46640 -0.44800 -0.44207 -0.43217 -0.41889 -0.40965 -0.40825 -0.39487 -0.38923 -0.38474 -0.38085 -0.37266 -0.35648 -0.35093 -0.34952 -0.34901 -0.34755 -0.34649 -0.33277 -0.32469 -0.29623 -0.28241 -0.25880 -0.25371 -0.24214 -0.23613 -0.23070 -0.21825 -0.20372 -0.08078 -0.03331 -0.02306 0.03036 0.06015 0.06396 0.06952 0.07046 0.07786 0.08921 0.09307 0.10182 0.10596 0.11174 0.11676 0.12349 0.12949 0.13185 0.14485 0.15011 0.15741 0.16532 0.16681 0.16977 0.17583 0.17716 0.18526 0.18681 0.19471 0.20390 0.20977 0.21290 0.21894 0.23301 0.23697 0.24530 0.24873 0.25682 0.26006 0.27442 0.27751 0.28150 0.29326 0.30068 0.30540 0.31246 0.31583 0.32959 0.33793 0.34466 0.34978 0.35851 0.36173 0.36640 0.37149 0.37798 0.38209 0.40456 0.41449 0.42203 0.43218 0.43874 0.44774 0.45677 0.46772 0.48084 0.48761 0.50493 0.51843 0.52964 0.55560 0.58666 0.59076 0.61426 0.61925 0.63949 0.64757 0.68192 0.69915 0.72891 0.74661 0.75095 0.77110 0.78566 0.78927 0.80641 0.82345 0.83240 0.83782 0.85442 0.86712 0.88505 0.88787 0.89381 0.92303 0.93994 0.94623 0.95984 0.97711 1.00351 1.02356 1.03389 1.05572 1.06085 1.07508 1.08371 1.08820 1.11038 1.12670 1.13707 1.15208 1.15873 1.18204 1.19485 1.21400 1.23506 1.26118 1.27002 1.27766 1.35185 1.41459 1.43767 1.47484 1.54050 1.67486 1.69669 1.72100 22.31484 22.38937 22.45156 22.47435 22.55012 22.55938 22.57278 22.61208 22.62038 22.63087 22.69788 31.46310 31.48445 31.49538 31.55178 41.51390 41.54710 41.55882 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 O O O N N N N 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 -0.437873 -0.265801 -0.266053 -0.163914 -0.151751 -0.225271 -0.087535 0.292521 -0.439478 0.101561 0.071311 -0.699901 -0.739514 -0.223237 0.193205 0.211519 -0.610990 -0.599464 0.285962 0.222317 0.234779 0.199510 0.250199 0.207417 0.232198 0.250899 0.280072 0.339967 0.271413 0.246436 0.248404 0.269173 0.252109 0.249808 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N N N C C C C C C C C C C C -0.097906 -0.265801 -0.266053 -0.163914 -0.151751 -0.225271 -0.087535 0.292521 0.068801 0.101561 0.071311 -0.015413 -0.049000 0.056835 0.193205 0.211519 0.155264 0.171625 0.00000 1.33763093e+00 -1.10126764e+00 -4.52729493e-01 2.04287534e+02 -2.12138376e+00 1.68773054e+02 -1.69028317e+01 -8.00827162e-01 9.85336544e+01 -6.7791 -0.0008 -0.0008 -0.0003 3.4839 12.6057 32.3085 37.0369 59.9394 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.1794 37.0042 59.9347 81.2434 93.7584 105.4918 118.0070 145.8818 164.7150 178.5745 186.5611 249.9552 267.4477 281.6967 294.6503 299.3810 304.3955 321.4608 349.1893 371.9220 379.2043 386.2408 408.3731 426.6616 430.9545 465.4251 505.5306 552.9053 608.5497 657.9409 669.8791 704.5098 737.6497 745.9053 748.5943 783.4450 812.5792 875.5157 881.4108 910.0276 931.0848 955.7382 968.7061 1001.1728 1011.0604 1047.9028 1095.3998 1128.5607 1129.5279 1131.5698 1165.5410 1190.0487 1215.8631 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