Gaussian 09 GINC-KIMIK2034 CBGUSER 000206756 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:11,9,10,5,6,13,12,8,7,15,14,3,4,16,1,2/E:(2,3)(4,5)/CRV:6.3,11.3,14.3,16.1/rA:38OO1CCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s9s10;s7;s8;s12s13;s14;s1s2s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17185.inp" -scrdir="/scratch/" chk=000206756.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 000206756 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 15 16 38 16 4 5 6 17 7 8 18 9 19 20 10 21 22 12 23 24 13 25 26 11 27 28 11 29 30 31 32 14 33 34 14 35 15 16 36 37 1.3788 0.9939 1.2078 1.5511 1.5446 1.5438 1.1165 1.5428 1.5452 1.1166 1.5343 1.1063 1.107 1.5354 1.1053 1.1062 1.5342 1.1071 1.1068 1.4985 1.1087 1.1112 1.5347 1.1058 1.1069 1.5346 1.1069 1.1058 1.1054 1.1068 1.5027 1.1137 1.1093 1.3402 1.0889 1.5092 1.5 1.1142 1.1147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 16 4 4 4 5 5 6 3 3 3 7 7 8 3 3 3 9 9 19 3 3 3 10 10 21 4 4 4 12 12 23 4 4 4 13 13 25 5 5 5 11 11 27 6 6 6 11 11 29 9 9 9 10 10 31 7 7 7 14 14 33 8 8 14 12 12 13 14 14 14 16 16 36 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 38 5 6 17 6 17 17 7 8 18 8 18 18 9 19 20 19 20 20 10 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 11 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 14 33 34 33 34 34 14 35 35 13 15 15 16 36 37 36 37 37 2 15 15 112.899 110.7164 111.4708 108.5937 109.1843 108.4178 108.3767 111.2294 111.5316 108.6377 108.6684 108.4938 108.1869 111.3163 109.7923 110.0935 109.7557 109.691 106.0555 111.2709 110.4113 109.7757 109.2844 109.7787 106.19 111.0092 109.7906 110.5704 109.7097 109.6541 105.9819 112.944 109.7349 109.934 109.5513 108.5133 105.9155 111.2096 109.8438 109.8337 109.9692 109.7823 106.0725 111.4471 109.7499 109.779 109.7119 109.9277 106.0827 110.9424 110.0666 109.7527 110.0521 109.7626 106.1514 112.0862 109.4789 110.0908 110.0607 109.2159 105.7107 123.259 114.702 122.0311 123.1172 115.6491 121.2235 110.9249 110.001 111.2933 108.9059 110.1434 105.4057 119.571 109.6501 130.7671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 38 38 5 5 5 6 6 6 17 17 17 4 4 4 6 6 6 17 17 17 4 4 4 5 5 5 17 17 17 3 3 3 8 8 8 18 18 18 3 3 3 7 7 7 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 25 25 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 33 33 34 34 8 8 35 35 12 12 12 13 13 13 14 14 36 36 37 37 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 2 15 7 8 18 7 8 18 7 8 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 11 27 28 11 27 28 11 27 28 11 29 30 11 29 30 11 29 30 14 33 34 14 33 34 14 33 34 14 35 14 35 14 35 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 13 15 13 15 13 15 12 15 12 15 16 36 37 16 36 37 1 2 1 2 1 2 1.2813 -179.8351 60.6653 -177.8398 -58.6848 -177.5806 -56.0857 63.0693 -58.2566 63.2384 -177.6067 -179.5336 58.7283 -57.6713 57.3785 -64.3595 179.2408 -60.5054 177.7565 61.3569 -179.7032 58.7625 -57.9775 -57.0658 -178.6001 64.66 60.8439 -60.6904 -177.4303 -175.1918 63.3321 -53.2568 61.6571 -59.8191 -176.408 -55.7558 -177.232 66.1791 -168.859 68.5975 -47.5064 -45.8897 -168.4332 75.4629 71.7185 -50.825 -166.9289 -57.0092 -178.981 64.7198 64.7501 -57.2217 -173.5209 -179.1048 58.9234 -57.3758 56.5778 -65.1631 178.6115 178.7665 57.0257 -59.1997 -65.1462 173.113 56.8875 -46.1349 -168.5588 75.6429 75.3886 -47.0353 -162.8335 -168.6027 68.9734 -46.8249 16.7309 -164.2734 139.3769 -41.6274 -105.4222 73.5736 55.0043 177.0538 -66.4691 176.9033 -61.0472 55.4299 -66.7547 55.2948 171.772 -54.8574 -176.9154 66.6101 66.9055 -55.1525 -171.627 -176.8052 61.1369 -55.3376 15.6829 -165.467 137.7755 -43.3744 -106.5945 72.2556 -0.7819 -179.5698 -179.7057 1.5064 69.7973 -50.7556 -167.1969 -111.3289 128.1182 11.6769 121.1721 -60.1101 -117.6281 61.0897 -2.4949 176.2229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49230 LenC2= 8792 LenP2D= 28804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.13D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00258 0.00387 0.00465 0.00486 0.00553 0.00574 0.00691 0.01116 0.01340 0.01692 0.01797 0.01866 0.01968 0.02893 0.02984 0.03508 0.03619 0.03740 0.03802 0.04078 0.04120 0.04185 0.04432 0.04710 0.04797 0.04815 0.04862 0.04931 0.05320 0.05446 0.05511 0.05596 0.05702 0.05909 0.06043 0.06320 0.06554 0.07948 0.08109 0.08125 0.08139 0.08258 0.08276 0.08352 0.08501 0.08906 0.09407 0.09600 0.09704 0.10086 0.11948 0.12021 0.12258 0.13206 0.14187 0.15291 0.15873 0.16073 0.16334 0.18647 0.18787 0.21418 0.22073 0.22229 0.23066 0.23835 0.25148 0.25893 0.26918 0.27159 0.27554 0.27690 0.28054 0.28607 0.28797 0.28934 0.29240 0.30712 0.31603 0.31664 0.31905 0.31947 0.32080 0.32188 0.32257 0.32476 0.32499 0.32665 0.32758 0.32900 0.32919 0.32931 0.32933 0.32948 0.32989 0.33001 0.33050 0.33077 0.33132 0.33175 0.33674 0.34560 0.34977 0.47405 0.48783 0.54960 0.90595 RFO step: Lambda=-1.33410948D-08. 1 2 0.00078032 0.00000035 0.00000024 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.65392 1.88305 2.36582 2.95251 2.93736 2.93720 2.10695 2.93170 2.93551 2.10392 2.92495 2.10042 2.09041 2.92547 2.09041 2.10065 2.91948 2.09714 2.08804 2.86793 2.09314 2.10385 2.91986 2.09323 2.09784 2.91998 2.09813 2.09345 2.09292 2.09775 2.87255 2.09316 2.10115 2.57108 2.07901 2.89394 2.87397 2.09241 2.08038 1.90278 1.95230 1.96073 1.87703 1.90728 1.88442 1.87886 1.96689 1.95900 1.87862 1.89570 1.88033 1.87970 1.96751 1.89302 1.92976 1.90337 1.90439 1.86265 1.96507 1.92558 1.89703 1.90326 1.90644 1.86363 1.95464 1.89654 1.93596 1.90722 1.90081 1.86642 1.98207 1.92358 1.90896 1.89477 1.90740 1.84173 1.94488 1.91750 1.90537 1.92688 1.90414 1.86311 1.94913 1.90313 1.91772 1.90215 1.92691 1.86255 1.92798 1.92786 1.90695 1.92679 1.90759 1.86546 1.95744 1.92455 1.91902 1.90976 1.90344 1.84622 2.16567 2.03617 2.08129 2.12530 2.04497 2.11291 1.93685 1.91275 1.93605 1.87228 1.90312 1.90138 2.12382 1.94390 2.21522 0.01931 -3.10003 1.10441 -3.03177 -0.96637 -3.02622 -0.87922 1.18618 -0.96187 1.18513 -3.03266 3.12881 1.01929 -1.01744 0.94635 -1.16316 3.08329 -1.09249 3.08118 1.04444 -3.11988 1.03261 -1.00530 -0.94233 -3.07303 1.17224 1.10003 -1.03067 -3.06858 -3.03565 1.13898 -0.90794 1.06558 -1.04296 -3.08989 -0.96587 -3.07441 1.16185 -2.92920 1.22380 -0.79349 -0.74262 -2.87281 1.39309 1.28923 -0.84096 -2.85825 -0.97720 -3.11847 1.12718 1.12639 -1.01488 -3.05242 -3.12832 1.01360 -1.02394 0.97299 -1.13011 3.11737 3.11626 1.01315 -1.02255 -1.13620 3.04388 1.00818 -0.82185 -2.95486 1.29917 1.28049 -0.85252 -2.88167 -2.96957 1.18061 -0.84855 0.21511 -2.91491 2.36122 -0.76881 -1.92146 1.23170 0.96301 3.09981 -1.13605 3.09889 -1.04750 0.99983 -1.14208 0.99472 3.04204 -0.96284 -3.10027 1.13583 1.14084 -0.99659 -3.04367 -3.10197 1.04379 -1.00330 0.26115 -2.88029 2.40256 -0.73889 -1.86877 1.27297 0.04331 -3.09843 -3.11012 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0.00117 0.00105 0.00098 2.65396 1.88306 2.36577 2.95258 2.93733 2.93715 2.10694 2.93168 2.93549 2.10392 2.92496 2.10040 2.09041 2.92543 2.09043 2.10064 2.91946 2.09714 2.08803 2.86787 2.09315 2.10384 2.91987 2.09322 2.09783 2.92000 2.09813 2.09345 2.09291 2.09775 2.87252 2.09319 2.10114 2.57107 2.07901 2.89393 2.87392 2.09243 2.08039 1.90268 1.95226 1.96059 1.87705 1.90738 1.88444 1.87890 1.96688 1.95904 1.87857 1.89567 1.88039 1.87969 1.96756 1.89308 1.92972 1.90332 1.90438 1.86265 1.96515 1.92547 1.89708 1.90331 1.90640 1.86360 1.95474 1.89651 1.93593 1.90719 1.90084 1.86637 1.98199 1.92356 1.90895 1.89483 1.90747 1.84172 1.94489 1.91743 1.90542 1.92697 1.90406 1.86309 1.94910 1.90319 1.91769 1.90208 1.92699 1.86254 1.92790 1.92789 1.90696 1.92684 1.90759 1.86545 1.95748 1.92448 1.91914 1.90972 1.90346 1.84615 2.16569 2.03617 2.08127 2.12533 2.04500 2.11286 1.93699 1.91280 1.93606 1.87228 1.90301 1.90127 2.12373 1.94385 2.21536 0.01925 -3.10015 1.10405 -3.03215 -0.96678 -3.02659 -0.87961 1.18577 -0.96226 1.18473 -3.03308 3.12835 1.01883 -1.01792 0.94603 -1.16349 3.08295 -1.09294 3.08073 1.04398 -3.11953 1.03291 -1.00492 -0.94206 -3.07280 1.17255 1.10041 -1.03033 -3.06817 -3.03567 1.13896 -0.90788 1.06555 -1.04301 -3.08984 -0.96591 -3.07446 1.16189 -2.92954 1.22345 -0.79380 -0.74297 -2.87316 1.39277 1.28894 -0.84126 -2.85851 -0.97711 -3.11845 1.12721 1.12655 -1.01479 -3.05231 -3.12819 1.01365 -1.02387 0.97296 -1.13009 3.11739 3.11617 1.01313 -1.02258 -1.13632 3.04382 1.00811 -0.82141 -2.95434 1.29975 1.28095 -0.85199 -2.88108 -2.96917 1.18108 -0.84802 0.21552 -2.91439 2.36158 -0.76833 -1.92104 1.23224 0.96317 3.10000 -1.13585 3.09903 -1.04732 1.00002 -1.14195 0.99488 3.04221 -0.96300 -3.10045 1.13564 1.14069 -0.99676 -3.04385 -3.10212 1.04361 -1.00348 0.26070 -2.88093 2.40201 -0.73961 -1.86942 1.27214 0.04334 -3.09822 -3.11022 0.03140 1.26581 -0.79892 -2.89899 -1.87581 2.34264 0.24257 1.90311 -1.21485 -2.29097 0.87426 -0.23456 2.93067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.004432 0.000780 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.992412e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 15 16 38 16 4 5 6 17 7 8 18 9 19 20 10 21 22 12 23 24 13 25 26 11 27 28 11 29 30 31 32 14 33 34 14 35 15 16 36 37 1.4044 0.9965 1.2519 1.5624 1.5544 1.5543 1.1149 1.5514 1.5534 1.1133 1.5478 1.1115 1.1062 1.5481 1.1062 1.1116 1.5449 1.1098 1.1049 1.5176 1.1076 1.1133 1.5451 1.1077 1.1101 1.5452 1.1103 1.1078 1.1075 1.1101 1.5201 1.1077 1.1119 1.3606 1.1002 1.5314 1.5208 1.1073 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 16 4 4 4 5 5 6 3 3 3 7 7 8 3 3 3 9 9 19 3 3 3 10 10 21 4 4 4 12 12 23 4 4 4 13 13 25 5 5 5 11 11 27 6 6 6 11 11 29 9 9 9 10 10 31 7 7 7 14 14 33 8 8 14 12 12 13 14 14 14 16 16 36 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 38 5 6 17 6 17 17 7 8 18 8 18 18 9 19 20 19 20 20 10 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 11 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 14 33 34 33 34 34 14 35 35 13 15 15 16 36 37 36 37 37 2 15 15 109.0214 111.8583 112.3418 107.5461 109.2793 107.9693 107.6505 112.6942 112.2426 107.637 108.6157 107.7348 107.699 112.73 108.462 110.5673 109.0552 109.1137 106.722 112.59 110.3277 108.6915 109.0489 109.2311 106.7782 111.9929 108.6635 110.9224 109.2759 108.9086 106.9377 113.5642 110.2132 109.3756 108.5622 109.2858 105.5235 111.4334 109.8645 109.1694 110.4019 109.0991 106.7481 111.677 109.0412 109.8774 108.985 110.4036 106.7163 110.4651 110.4583 109.26 110.3969 109.297 106.883 112.1529 110.2686 109.9517 109.4212 109.0592 105.7807 124.0839 116.664 119.2489 121.7706 117.1684 121.0611 110.9732 109.5922 110.9278 107.2735 109.0405 108.9411 121.6858 111.3772 126.923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 38 38 5 5 5 6 6 6 17 17 17 4 4 4 6 6 6 17 17 17 4 4 4 5 5 5 17 17 17 3 3 3 8 8 8 18 18 18 3 3 3 7 7 7 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 25 25 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 33 33 34 34 8 8 35 35 12 12 12 13 13 13 14 14 36 36 37 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 16 16 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 2 15 7 8 18 7 8 18 7 8 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 11 27 28 11 27 28 11 27 28 11 29 30 11 29 30 11 29 30 14 33 34 14 33 34 14 33 34 14 35 14 35 14 35 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 13 15 13 15 13 15 12 15 12 15 16 36 37 16 36 37 1 2 1 2 1 1.1061 -177.6185 63.2783 -173.7075 -55.369 -173.3898 -50.3755 67.9629 -55.1112 67.9031 -173.7585 179.2676 58.4013 -58.2951 54.2219 -66.6444 176.6592 -62.595 176.5386 59.8423 -178.7558 59.164 -57.5997 -53.9915 -176.0717 67.1646 63.0272 -59.053 -175.8167 -173.9302 65.259 -52.0212 61.0534 -59.7575 -177.0377 -55.34 -176.1509 66.5689 -167.8308 70.1184 -45.4637 -42.5491 -164.5999 79.818 73.8674 -48.1834 -163.7655 -55.9894 -178.675 64.5824 64.5375 -58.1481 -174.8906 -179.2393 58.0751 -58.6674 55.7485 -64.7506 178.612 178.5486 58.0495 -58.5879 -65.0992 174.4017 57.7644 -47.0886 -169.301 74.4369 73.3668 -48.8457 -165.1077 -170.1436 67.6439 -48.6181 12.3252 -167.0122 135.2878 -44.0496 -110.0916 70.571 55.1765 177.6061 -65.0909 177.5532 -60.0172 57.2858 -65.4366 56.993 174.296 -55.1668 -177.6324 65.0784 65.3652 -57.1004 -174.3896 -177.7299 59.8045 -57.4847 14.963 -165.0286 137.6564 -42.3352 -107.0728 72.9356 2.4817 -177.5271 -178.197 1.7943 72.508 -45.7852 -166.116 -107.4837 134.2232 13.8923 108.9785 -69.664 -131.3335 50.024 -13.499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:11,9,10,5,6,13,12,8,7,15,14,3,4,16,1,2/E:(2,3)(4,5)/CRV:6.3,11.3,14.3,16.1/rA:38OO1CCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s9s10;s7;s8;s12s13;s14;s1s2s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.236835 0.000000 7.516721 6.740388 0.000000 6.161808 5.454287 1.551052 0.000000 8.460828 7.342387 1.544604 2.546867 0.000000 8.392833 7.925275 1.543849 2.557772 2.517238 0.000000 5.499727 4.328675 2.553218 1.542785 3.028934 3.926231 0.000000 5.428143 5.284606 2.559849 1.545244 3.924760 3.004283 2.508813 0.000000 9.816801 8.706254 2.542238 3.914454 1.534328 2.955078 4.435445 5.101743 0.000000 9.760845 9.208010 2.541799 3.922029 2.951203 1.535387 5.094740 4.430980 2.528674 0.000000 10.499278 9.650559 2.983908 4.420358 2.532475 2.536847 5.349429 5.341651 1.534740 1.534630 0.000000 4.372098 3.177496 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3.087479 2.505912 0.000000 8.222357 7.063586 2.201792 2.823280 1.106197 3.505967 2.770270 4.299930 2.177316 3.976506 3.505898 4.118502 5.271525 5.223924 6.637422 7.191244 2.514760 3.087272 1.779503 0.000000 7.873270 7.975428 2.198658 2.835692 3.503822 1.106199 4.241644 2.635923 3.977050 2.176716 3.508114 5.292392 4.111117 5.149795 6.573458 7.430772 2.500887 3.265508 3.825994 4.362800 0.000000 8.540977 8.340324 2.181501 2.799769 2.817259 1.111614 4.276470 3.265672 3.390781 2.183098 2.840686 5.257254 4.613601 5.385781 6.808957 7.864003 3.086321 2.635089 2.634431 3.832040 1.780250 0.000000 5.253284 4.356560 2.865534 2.177215 3.574336 4.249161 1.109758 2.735872 4.792135 5.315509 5.727097 2.179523 3.076022 2.899609 4.212983 4.403298 2.591417 3.081854 4.184630 3.167798 4.369677 4.793990 0.000000 6.334609 5.031552 2.794308 2.202723 2.734912 4.285064 1.104943 3.497092 4.129915 5.286499 5.254364 2.171189 3.918136 3.479396 4.760050 5.212833 3.024880 2.557542 3.058848 2.060820 4.792850 4.545054 1.779589 0.000000 6.038188 6.355812 2.921940 2.197485 4.294853 2.753734 3.478510 1.107644 5.369748 4.236369 5.277765 3.911947 2.144846 3.314385 4.581892 5.617693 3.389574 2.430844 4.367283 4.855799 2.213471 2.789051 3.800523 4.351406 0.000000 5.456137 5.683611 2.717523 2.190899 4.219358 3.095910 2.926661 1.113312 5.211088 4.350488 5.418139 3.638221 2.158425 3.193505 4.528826 5.116536 2.566732 3.079005 4.701273 4.534218 2.528829 3.681292 2.709114 3.888982 1.768164 0.000000 10.603958 9.556821 3.535766 4.765756 2.188122 3.981246 5.180474 6.087537 1.107688 3.505027 2.192638 6.543505 7.329233 7.519658 8.982336 9.632365 3.833006 4.855910 2.502925 2.500779 5.026988 4.219627 5.498073 4.555851 6.309693 6.215009 0.000000 9.841159 8.987516 2.859944 4.296483 2.180952 3.384260 4.698165 5.372052 1.110127 2.815901 2.177678 6.218005 6.693088 7.035843 8.539311 9.029970 2.653156 4.778021 3.094244 2.495147 4.207130 4.070820 4.678158 4.315350 5.696491 5.196923 1.779902 0.000000 9.667561 9.437346 2.857082 4.299287 3.378937 2.179640 5.319541 4.677004 2.813668 1.110282 2.176365 6.731787 6.180859 7.001238 8.507791 9.146140 2.647694 4.845017 4.057926 4.208831 2.488456 3.094843 5.231704 5.470187 4.598021 4.296398 3.826530 2.635483 0.000000 10.338607 10.250435 3.534614 4.772696 3.976863 2.188618 6.095326 5.053797 3.505192 1.107808 2.192807 7.338211 6.546112 7.468565 8.935201 9.813953 3.828604 4.967556 4.204782 5.026092 2.503603 2.503736 6.270424 6.281749 4.598884 4.951563 4.356201 3.828138 1.779756 0.000000 11.472787 10.889718 4.035082 5.530345 3.518416 3.520869 6.449927 6.389835 2.193234 2.192508 1.107524 7.867145 7.858577 8.455464 9.979180 10.729232 4.228718 5.705163 3.840646 4.347559 4.347142 3.850730 6.631728 6.203982 6.272740 6.321129 2.540223 2.502085 2.500185 2.538077 0.000000 10.762486 10.173038 3.435839 4.660834 2.834994 2.840178 5.733443 5.611468 2.179734 2.180271 1.110084 6.968277 6.991075 7.530706 9.005090 9.937962 4.084310 4.519683 2.654939 3.830505 3.837664 2.670018 6.192501 5.503604 5.377932 5.845276 2.505649 3.091907 3.091436 2.507638 1.781292 0.000000 4.125092 2.524480 4.774647 3.519168 5.190482 6.081300 2.190734 3.935853 6.630058 7.349397 7.616331 1.107655 3.316639 2.158072 2.745765 2.840652 4.876761 3.801201 5.379082 4.623139 6.217890 6.271552 2.451810 2.564199 4.910185 4.377146 7.117020 6.741535 7.475451 8.242134 8.609561 7.826227 0.000000 5.085706 3.880883 4.313625 2.937929 4.583292 5.428177 2.189833 3.597456 6.124003 6.779613 6.944757 1.111881 3.148600 2.156563 2.964668 3.818105 4.815640 2.683370 4.417086 4.228120 5.698545 5.317257 3.090795 2.439239 4.299552 4.415120 6.547487 6.521823 7.163233 7.577408 8.008404 6.916465 1.770043 0.000000 3.753925 4.660378 4.814998 3.556904 6.117451 5.122641 3.941883 2.238784 7.391670 6.590805 7.586107 3.514675 1.100166 2.127016 2.711400 3.637541 5.008836 3.843211 6.233590 6.317557 4.548319 5.215691 4.063369 5.015899 2.484645 2.653951 8.279148 7.580769 6.770321 7.025347 8.591437 7.736606 4.207833 4.093384 0.000000 3.198662 2.743861 6.403204 4.852419 7.066535 7.271451 4.273141 4.619944 8.596864 8.766055 9.247282 2.773588 3.305557 2.169887 1.107253 2.130495 6.758707 4.717503 6.941794 6.809447 7.174995 7.154448 4.741464 4.905601 5.194890 5.340923 9.150671 8.910745 9.080006 9.424237 10.329009 9.231600 2.850842 2.728111 3.600411 0.000000 2.422341 3.324005 6.454475 4.949301 7.456705 7.067651 4.724035 4.153032 8.908335 8.584849 9.348094 3.527587 2.643492 2.182099 1.100889 2.148798 6.708737 4.991725 7.437194 7.388611 6.701568 7.027287 4.974461 5.629208 4.576480 4.714636 9.634317 9.149654 8.822501 9.118526 10.408675 9.403421 3.807705 3.846589 2.381694 1.797028 0.000000 0.996465 2.390019 8.038701 6.765505 9.030381 8.949718 5.971205 6.048151 10.350337 10.280978 11.059979 4.987210 4.766368 4.184559 3.282311 1.969132 7.835635 7.246829 9.358388 8.678598 8.532928 9.273344 5.624990 6.779998 6.822505 6.048689 11.083589 10.248169 10.175120 10.973550 12.011790 11.402705 4.526172 5.725456 4.617850 3.977714 3.408059 0.000000 1.5710469 0.1873239 0.1755926 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= 197 197 197 198 198 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49230 LenC2= 8752 LenP2D= 28628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.21D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 199 199 199 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -695.782660849922 -695.836318419305 -0.053657569384 -696.118337617525 -0.282019198220 -696.030944593945 0.087393023580 -696.201345745139 -0.170401151193 -696.207065104043 -0.005719358904 -696.207450331473 -0.000385227430 -696.207535559144 -0.000085227671 -696.207537626544 -0.000002067400 -696.207177962480 0.000359664064 -696.207178556587 -0.000000594107 -696.207178328953 0.000000227634 -696.207178629449 -0.000000300496 -696.207178636684 -0.000000007235 -696.207178636847 -0.000000000163 -696.207178636867 -0.000000000020 -696.207178636902 -0.000000000035 -696.207178637 17 6.931742007610e+02 -3.845139740340e+03 1.343933421676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.76441786e-01 4.45495649e-01 -1.38753393e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015872519 0.027142876 0.004430937 0.011953347 -0.066984990 0.021176270 -0.002444886 -0.000103507 -0.007806541 0.001172392 -0.000224823 0.006404111 -0.001766058 -0.004071850 0.005591836 -0.001270833 0.004032747 0.005270399 0.001398468 -0.004313000 -0.003046282 0.008016938 0.002174113 -0.001923546 0.004097075 -0.006944214 -0.001587981 0.004696025 0.006245905 -0.001634898 0.006542275 -0.000231445 0.002024433 0.000887632 -0.011917203 0.005061814 0.009279576 0.012676973 0.004611749 -0.010473027 -0.009766058 -0.006926144 -0.001926344 0.011032269 -0.018588821 -0.013888093 0.044306284 -0.017447529 -0.000504582 0.000035142 -0.001988680 0.000162295 -0.000261214 0.002720159 0.000255562 0.001799480 -0.002785209 0.002464420 0.000210341 0.000564174 0.000074377 0.000633018 0.000819065 0.000092124 -0.001624963 -0.002828623 -0.000138405 0.002222193 0.001380692 -0.002761036 0.000655750 -0.000888775 -0.001515001 0.000032651 0.000756701 0.002500907 0.000201078 0.001108115 0.001102498 -0.001457811 -0.000370665 -0.000930085 0.001185855 0.001764337 -0.000962330 -0.001074542 0.001786090 0.001194276 0.001469483 -0.000322023 0.001710450 0.000003314 0.000728882 -0.001125988 -0.000016903 -0.002123658 0.001105764 0.003208765 -0.002779925 0.000005920 -0.000306368 -0.001602204 -0.007989834 0.003897981 -0.000948170 0.000615987 -0.002262252 0.004154988 0.001664663 -0.007448470 0.005441809 0.002576053 -0.004156604 -0.000196888 0.066984990 0.009608436 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -696.216395567695 -696.216406985715 -0.000011418020 -696.216407035219 -0.000000049504 -696.216407042159 -0.000000006940 -696.216407055556 -0.000000013398 -696.216407056646 -0.000000001090 -696.216407056681 -0.000000000035 -696.216407056699 -0.000000000018 -696.216407057 8 6.925707458132e+02 -3.819900131201e+03 1.331648623957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 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 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 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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 H 1S 2S 18 H 1S 2S 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|18 H 1S|2S|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13240 0.85935 0.95793 0.88311 1.15184 1.17826 1.10774 0.39427 0.41134 0.33368 1.13254 0.85916 0.97718 0.84989 1.13384 1.06726 1.17428 0.41219 0.24165 0.39506 1.17435 0.81405 0.72041 0.58636 0.85831 0.85662 0.88914 0.02148 -0.02039 0.10554 1.17434 0.81405 0.71905 0.60559 0.86130 0.85137 0.89406 0.03594 -0.02919 0.11687 1.17430 0.81418 0.72121 0.64140 0.86953 0.88929 0.89658 0.08830 0.17568 0.19833 1.17429 0.81419 0.72063 0.64504 0.87025 0.88812 0.89856 0.07063 0.17831 0.21170 1.17428 0.81418 0.71992 0.65090 0.86680 0.89715 0.89651 0.09321 0.19107 0.18527 1.17426 0.81416 0.72246 0.66351 0.86897 0.89616 0.90946 0.06681 0.15844 0.21389 1.17430 0.81423 0.72210 0.63157 0.86425 0.88614 0.90180 0.09063 0.12797 0.19264 1.17430 0.81423 0.72165 0.63520 0.86510 0.88737 0.89982 0.09252 0.12884 0.19121 1.17431 0.81428 0.72385 0.62123 0.89287 0.85510 0.90420 0.14913 0.05785 0.18911 1.17424 0.81413 0.71981 0.67158 0.88738 0.88472 0.90821 0.12435 0.15607 0.20080 1.17443 0.81402 0.74479 0.57846 0.89049 0.92743 0.76996 0.12124 0.12661 0.25338 1.17445 0.81403 0.75148 0.39396 0.85353 0.91561 0.78526 -0.13987 -0.14051 0.18093 1.17421 0.81414 0.72467 0.72565 0.87762 0.95044 0.87686 0.10403 0.22016 0.15302 1.17474 0.81393 0.81427 0.24458 0.76267 0.81823 0.82344 0.13628 0.07009 0.13519 0.51479 0.28949 0.51519 0.27396 0.51280 0.29712 0.51756 0.27955 0.51883 0.26266 0.51315 0.29400 0.51283 0.27865 0.51712 0.27089 0.51406 0.25994 0.50934 0.27751 0.51516 0.28952 0.51347 0.29539 0.51340 0.29674 0.51514 0.28967 0.51541 0.28646 0.51337 0.29920 0.50912 0.23072 0.51058 0.27932 0.51580 0.27096 0.50582 0.26300 0.50935 0.24305 0.47396 0.15284 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.409925 -0.243055 -0.005873 -0.043384 -0.468809 -0.471725 -0.489287 -0.488126 -0.405628 -0.410226 -0.381928 -0.541288 -0.400814 0.411134 -0.620790 0.206587 0.195723 0.210848 0.190082 0.202890 0.218508 0.192857 0.208520 0.211998 0.226009 0.213149 0.195318 0.191147 0.189863 0.195185 0.198131 0.187426 0.260160 0.210105 0.213240 0.231177 0.247601 0.373200 0.00000 3.12056789e-01 4.89836825e-01 -9.21471758e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7932 1.2450 -0.2342 1.4947 -97.2878 -102.5454 -94.3562 -5.6268 -1.0631 1.7696 0.7753 -4.4823 3.7069 -5.6268 -1.0631 1.7696 -71.1926 25.7088 18.5041 13.4857 29.9409 23.5471 -30.9549 4.2962 -1.5993 -6.8516 -6581.0296 -823.3293 -299.2724 -170.3197 -238.1218 -106.2997 5.4897 -84.8446 13.2152 -1421.0900 -1071.4874 -194.1536 33.0758 2.2090 -24.6716 0 -696.2164071 6.412E-9 9.623E-6 0.5764401,-3.3324486,2.7560086,-4.1834022,-0.7904163,1.3156543 C01 [X(C14H22O2)] 0.3120568 0.4898368 -0.0921472 @ 0.000005149 0.000010446 -0.000004482 -0.000007988 0.000035140 0.000012851 0.000032708 -0.000000262 0.000015996 -0.000015512 0.000004831 -0.000011125 -0.000014204 0.000002595 -0.000003220 0.000006762 -0.000021593 -0.000011131 -0.000009597 0.000005697 -0.000002699 -0.000027014 0.000001380 -0.000002915 -0.000003804 -0.000006098 0.000000384 -0.000009823 0.000005671 -0.000016318 0.000009454 -0.000007327 0.000004502 0.000016988 0.000012738 -0.000007771 0.000012666 -0.000007034 0.000003509 0.000009276 0.000000173 0.000014190 -0.000006304 -0.000011768 0.000020021 0.000010776 -0.000001948 -0.000014677 -0.000001476 0.000004303 -0.000003940 0.000003217 -0.000001785 0.000000119 0.000002176 -0.000012132 0.000008862 -0.000006161 -0.000001726 0.000009520 -0.000007163 -0.000001271 -0.000009394 0.000004507 -0.000001564 -0.000003267 -0.000001286 0.000003366 0.000005606 0.000002081 0.000004137 0.000013137 0.000012212 0.000000375 -0.000008595 0.000004685 0.000005272 -0.000011592 -0.000010029 -0.000008252 0.000009005 0.000005497 0.000004360 0.000003016 0.000008804 -0.000000691 -0.000007639 -0.000002845 -0.000002953 -0.000007917 -0.000000835 -0.000005354 -0.000008539 -0.000000696 -0.000009376 -0.000000014 -0.000003389 0.000000168 0.000012948 -0.000013909 -0.000011314 0.000013869 0.000004354 -0.000000629 -0.000009688 -0.000007527 0.000002894 -0.000002192 -0.000002256 0.000000342 -0.000004624 0.000000505 0.000009190 0.000004203 200.14859999999993 AuxInfo=1/0/N:11,9,10,5,6,13,12,8,7,15,14,3,4,16,1,2/E:(2,3)(4,5)/CRV:6.3,11.3,14.3,16.1/rA:38OO1CCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s9s10;s7;s8;s12s13;s14;s1s2s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000206756 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:11,9,10,5,6,13,12,8,7,15,14,3,4,16,1,2/E:(2,3)(4,5)/CRV:6.3,11.3,14.3,16.1/rA:38OO1CCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s9s10;s7;s8;s12s13;s14;s1s2s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17923.inp" -scrdir="/scratch/" chk=000206756-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 000206756 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000374 0.000070 0.043685 0.015523 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.006487e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1099.4643530799 204 472 204 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:11,9,10,5,6,13,12,8,7,15,14,3,4,16,1,2/E:(2,3)(4,5)/CRV:6.3,11.3,14.3,16.1/rA:38OO1CCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s9s10;s7;s8;s12s13;s14;s1s2s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320930 0.000000 7.466016 6.935308 0.000000 6.117570 5.613709 1.562398 0.000000 8.492934 7.593670 1.554381 2.581775 0.000000 8.298350 8.101230 1.554299 2.589050 2.535218 0.000000 5.463638 4.478600 2.591954 1.551387 3.127070 3.971839 0.000000 5.335172 5.435929 2.586806 1.553405 3.964858 3.001995 2.521599 0.000000 9.856145 8.993689 2.582842 3.969414 1.547818 2.974401 4.553908 5.166468 0.000000 9.689537 9.427381 2.580899 3.973012 2.969362 1.548092 5.171038 4.468784 2.538609 0.000000 10.487527 9.908356 3.029490 4.474477 2.555581 2.559560 5.456052 5.383423 1.545123 1.545189 0.000000 4.404666 3.298120 3.962855 2.566853 4.491563 5.155888 1.544923 3.012119 5.990238 6.503610 6.829930 0.000000 3.960516 4.284559 3.940867 2.569294 5.148654 4.491444 2.852051 1.517644 6.488567 5.979528 6.828572 2.517861 0.000000 3.410625 3.163883 4.443921 2.928942 5.355726 5.312601 2.543331 2.543353 6.816919 6.782891 7.402204 1.520087 1.360554 0.000000 2.417096 2.483528 5.974381 4.449630 6.837794 6.800238 3.939663 3.950016 8.320759 8.289894 8.918923 2.604175 2.519198 1.531409 0.000000 1.404397 1.251936 6.700729 5.288403 7.549086 7.682173 4.452626 4.817280 8.975579 9.088475 9.717258 3.219179 3.476394 2.515041 1.520840 0.000000 7.371983 6.869373 1.114949 2.175898 2.174519 2.170221 2.770096 2.868855 2.828630 2.824810 3.403039 4.239852 4.177868 4.696967 6.205281 6.705670 0.000000 6.514555 5.961539 2.175941 1.113349 2.758608 2.872419 2.167630 2.168916 4.205276 4.279037 4.602315 2.746846 2.912589 3.130920 4.529921 5.594133 3.081792 0.000000 8.741569 7.832432 2.178474 2.793319 1.111493 2.809242 3.474121 4.200825 2.180482 3.376173 2.828478 4.583386 5.281807 5.433331 6.851827 7.732998 3.087479 2.505912 0.000000 8.222357 7.063585 2.201792 2.823280 1.106197 3.505967 2.770269 4.299930 2.177316 3.976506 3.505897 4.118501 5.271525 5.223924 6.637423 7.191244 2.514760 3.087271 1.779502 0.000000 7.873270 7.975428 2.198659 2.835692 3.503822 1.106199 4.241644 2.635923 3.977050 2.176716 3.508115 5.292392 4.111117 5.149795 6.573458 7.430772 2.500887 3.265509 3.825995 4.362800 0.000000 8.540978 8.340324 2.181501 2.799769 2.817258 1.111614 4.276470 3.265672 3.390781 2.183098 2.840686 5.257254 4.613601 5.385780 6.808957 7.864002 3.086321 2.635090 2.634432 3.832040 1.780250 0.000000 5.253285 4.356560 2.865533 2.177214 3.574336 4.249160 1.109758 2.735871 4.792135 5.315509 5.727097 2.179523 3.076022 2.899609 4.212983 4.403298 2.591417 3.081853 4.184630 3.167797 4.369677 4.793989 0.000000 6.334610 5.031552 2.794307 2.202722 2.734912 4.285063 1.104942 3.497092 4.129915 5.286499 5.254363 2.171188 3.918136 3.479395 4.760050 5.212833 3.024880 2.557541 3.058848 2.060820 4.792850 4.545053 1.779589 0.000000 6.038189 6.355812 2.921940 2.197485 4.294852 2.753733 3.478510 1.107644 5.369747 4.236369 5.277765 3.911947 2.144846 3.314384 4.581892 5.617692 3.389574 2.430844 4.367283 4.855798 2.213471 2.789051 3.800522 4.351405 0.000000 5.456138 5.683611 2.717523 2.190899 4.219358 3.095909 2.926661 1.113312 5.211088 4.350488 5.418139 3.638221 2.158425 3.193504 4.528826 5.116536 2.566732 3.079006 4.701273 4.534218 2.528829 3.681292 2.709114 3.888982 1.768164 0.000000 10.603958 9.556821 3.535767 4.765756 2.188122 3.981246 5.180474 6.087537 1.107688 3.505028 2.192638 6.543505 7.329233 7.519658 8.982336 9.632365 3.833006 4.855910 2.502924 2.500779 5.026989 4.219627 5.498073 4.555851 6.309693 6.215009 0.000000 9.841160 8.987516 2.859944 4.296483 2.180953 3.384260 4.698166 5.372052 1.110127 2.815901 2.177677 6.218006 6.693088 7.035843 8.539312 9.029970 2.653155 4.778021 3.094245 2.495148 4.207130 4.070820 4.678158 4.315350 5.696491 5.196923 1.779903 0.000000 9.667561 9.437346 2.857083 4.299287 3.378936 2.179641 5.319541 4.677004 2.813668 1.110281 2.176365 6.731787 6.180859 7.001238 8.507791 9.146140 2.647694 4.845018 4.057927 4.208830 2.488457 3.094843 5.231703 5.470187 4.598021 4.296398 3.826530 2.635483 0.000000 10.338607 10.250435 3.534614 4.772696 3.976862 2.188618 6.095326 5.053797 3.505192 1.107808 2.192808 7.338210 6.546112 7.468565 8.935201 9.813952 3.828603 4.967556 4.204782 5.026091 2.503603 2.503736 6.270423 6.281748 4.598883 4.951562 4.356202 3.828138 1.779756 0.000000 11.472787 10.889717 4.035082 5.530345 3.518415 3.520869 6.449927 6.389834 2.193233 2.192508 1.107524 7.867144 7.858577 8.455464 9.979180 10.729232 4.228717 5.705163 3.840646 4.347558 4.347142 3.850730 6.631727 6.203981 6.272739 6.321128 2.540223 2.502085 2.500185 2.538077 0.000000 10.762487 10.173038 3.435839 4.660834 2.834994 2.840179 5.733444 5.611468 2.179735 2.180271 1.110084 6.968277 6.991075 7.530706 9.005091 9.937962 4.084310 4.519684 2.654939 3.830505 3.837664 2.670018 6.192501 5.503604 5.377932 5.845277 2.505649 3.091906 3.091436 2.507638 1.781292 0.000000 4.125092 2.524479 4.774647 3.519168 5.190482 6.081300 2.190734 3.935853 6.630059 7.349398 7.616332 1.107655 3.316639 2.158072 2.745766 2.840651 4.876762 3.801201 5.379083 4.623139 6.217890 6.271552 2.451810 2.564199 4.910185 4.377147 7.117020 6.741535 7.475451 8.242134 8.609562 7.826228 0.000000 5.085707 3.880883 4.313625 2.937930 4.583292 5.428177 2.189833 3.597455 6.124004 6.779614 6.944757 1.111881 3.148600 2.156563 2.964668 3.818105 4.815641 2.683370 4.417087 4.228120 5.698545 5.317257 3.090796 2.439239 4.299552 4.415120 6.547487 6.521823 7.163233 7.577408 8.008404 6.916465 1.770044 0.000000 3.753926 4.660378 4.814998 3.556905 6.117452 5.122641 3.941884 2.238785 7.391670 6.590806 7.586108 3.514676 1.100167 2.127016 2.711400 3.637541 5.008836 3.843212 6.233590 6.317557 4.548319 5.215691 4.063369 5.015899 2.484646 2.653952 8.279149 7.580769 6.770321 7.025347 8.591438 7.736607 4.207834 4.093384 0.000000 3.198662 2.743861 6.403204 4.852419 7.066535 7.271450 4.273141 4.619944 8.596865 8.766055 9.247282 2.773589 3.305557 2.169888 1.107253 2.130495 6.758707 4.717503 6.941795 6.809448 7.174995 7.154448 4.741464 4.905601 5.194890 5.340923 9.150671 8.910745 9.080007 9.424236 10.329009 9.231601 2.850842 2.728111 3.600411 0.000000 2.422341 3.324005 6.454475 4.949302 7.456706 7.067651 4.724036 4.153032 8.908336 8.584850 9.348095 3.527588 2.643493 2.182099 1.100889 2.148798 6.708738 4.991725 7.437194 7.388611 6.701568 7.027287 4.974461 5.629208 4.576480 4.714637 9.634317 9.149655 8.822502 9.118526 10.408675 9.403422 3.807705 3.846589 2.381694 1.797027 0.000000 0.996464 2.390018 8.038700 6.765505 9.030381 8.949718 5.971205 6.048151 10.350336 10.280978 11.059979 4.987210 4.766368 4.184559 3.282310 1.969132 7.835635 7.246829 9.358388 8.678597 8.532928 9.273344 5.624990 6.779997 6.822505 6.048689 11.083588 10.248169 10.175120 10.973550 12.011790 11.402705 4.526172 5.725456 4.617850 3.977713 3.408059 0.000000 C14H22O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:11,9,10,5,6,13,12,8,7,15,14,3,4,16,1,2/E:(2,3)(4,5)/CRV:6.3,11.3,14.3,16.1/rA:38OO1CCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s9s10;s7;s8;s12s13;s14;s1s2s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5710469 0.1873239 0.1755926 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= 49230 LenC2= 8752 LenP2D= 28628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.21D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 197 198 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -695.802925431112 -695.820149814589 -0.017224383477 -696.084548299064 -0.264398484475 -694.867022202735 1.217526096329 -696.075814853065 -1.208792650330 -696.215483156957 -0.139668303892 -696.216052917802 -0.000569760845 -696.216479620769 -0.000426702967 -696.216560038849 -0.000080418080 -696.216568243136 -0.000008204287 -696.216440750418 0.000127492718 -696.216440983904 -0.000000233486 -696.216440915724 0.000000068180 -696.216441110426 -0.000000194702 -696.216441128498 -0.000000018072 -696.216441128782 -0.000000000284 -696.216441128835 -0.000000000053 -696.216441128826 0.000000000010 -696.216441129 18 6.925705962780e+02 -3.819899982799e+03 1.331648592312e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 939524096 MDV= 720753326 LenX= 720753326 LenY= 720711269 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943034. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.72D-15 1.00D-09 XBig12= 1.89D+02 5.21D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.72D-15 1.00D-09 XBig12= 9.59D+01 3.58D+00. 114 vectors produced by pass 2 Test12= 8.72D-15 1.00D-09 XBig12= 1.86D-01 5.35D-02. 114 vectors produced by pass 3 Test12= 8.72D-15 1.00D-09 XBig12= 9.30D-05 7.38D-04. 53 vectors produced by pass 4 Test12= 8.72D-15 1.00D-09 XBig12= 5.65D-09 8.91D-06. 3 vectors produced by pass 5 Test12= 8.72D-15 1.00D-09 XBig12= 5.97D-13 7.01D-08. 1 vectors produced by pass 6 Test12= 8.72D-15 1.00D-09 XBig12= 2.37D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 513 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.556 -4.899 147.056 0.505 2.180 117.000 249.851 -18.280 280.803 0.990 7.692 213.172 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2477.300S 2017-11-14T12:20:51.000+01:00 -18.81104 -18.76639 -10.03840 -9.91682 -9.90957 -9.89432 -9.89406 -9.89221 -9.89170 -9.88951 -9.88453 -9.88411 -9.88381 -9.88316 -9.88252 -9.88212 -1.01575 -0.93539 -0.76540 -0.74469 -0.71214 -0.67046 -0.66728 -0.65750 -0.62819 -0.56508 -0.55803 -0.53859 -0.53128 -0.50515 -0.48697 -0.45468 -0.44209 -0.43329 -0.41607 -0.41284 -0.39178 -0.38773 -0.38514 -0.37676 -0.37360 -0.36661 -0.36179 -0.34336 -0.33982 -0.33354 -0.32615 -0.32532 -0.31974 -0.30754 -0.29326 -0.28979 -0.27952 -0.27570 -0.27220 -0.26982 -0.26292 -0.24574 -0.24052 -0.23608 -0.20156 -0.05362 -0.00792 0.03875 0.08634 0.08950 0.09972 0.10369 0.10472 0.11028 0.11217 0.11829 0.12416 0.13324 0.13706 0.14432 0.14884 0.15289 0.15559 0.16337 0.16608 0.16743 0.17346 0.17905 0.18627 0.19292 0.19726 0.19959 0.20061 0.20726 0.21247 0.21596 0.22111 0.22820 0.23171 0.23578 0.24135 0.24894 0.26172 0.26833 0.28148 0.28957 0.29808 0.30663 0.30954 0.31956 0.32782 0.33550 0.34888 0.35601 0.35776 0.36105 0.36565 0.37938 0.38274 0.38614 0.39293 0.40266 0.40741 0.41096 0.41731 0.44341 0.44946 0.45458 0.47437 0.48424 0.48780 0.49129 0.50248 0.50645 0.51223 0.53400 0.53856 0.55478 0.57490 0.58104 0.59256 0.60899 0.61132 0.65353 0.68744 0.69102 0.70820 0.72500 0.75009 0.76633 0.79220 0.80320 0.81805 0.82321 0.84053 0.85867 0.89179 0.92215 0.92514 0.95002 0.95733 0.96550 0.97193 0.98974 1.00932 1.03267 1.04357 1.06077 1.07708 1.09682 1.10453 1.11758 1.12390 1.14327 1.15472 1.15869 1.17851 1.18745 1.21619 1.21877 1.23765 1.25790 1.29620 1.32051 1.34586 1.38505 1.43028 1.44647 1.49646 1.59000 1.64734 1.67863 22.35906 22.45843 22.50686 22.57634 22.61404 22.61918 22.63086 22.65435 22.67870 22.69054 22.70629 22.71076 22.72088 22.75744 41.44543 41.52487 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.409923 -0.243052 -0.005868 -0.043361 -0.468848 -0.471746 -0.489317 -0.488185 -0.405639 -0.410151 -0.381989 -0.541221 -0.400821 0.411158 -0.620790 0.206575 0.195702 0.210836 0.190107 0.202912 0.218511 0.192850 0.208525 0.212013 0.226024 0.213165 0.195314 0.191154 0.189860 0.195183 0.198147 0.187449 0.260139 0.210094 0.213216 0.231179 0.247598 0.373199 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 O O C C C C C C C C C C C C C C -0.036724 -0.243052 0.189834 0.167475 -0.075828 -0.060385 -0.068779 -0.048995 -0.019171 -0.025108 0.003607 -0.070988 -0.187605 0.411158 -0.142012 0.206575 0.00000 3.22450617e-01 -4.84626943e-01 8.38061406e-02 1.92555723e+02 -4.89861886e+00 1.47055747e+02 5.04525389e-01 2.18019139e+00 1.17000286e+02 -17.6423 -0.0009 -0.0006 0.0005 6.1857 14.1784 30.5946 31.7160 43.1473 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.0702 31.6280 42.8768 57.6782 86.8684 114.1668 144.7492 196.9041 209.7036 233.1659 271.3760 284.5703 305.6224 361.8732 385.9620 395.0436 426.6554 443.8890 448.8854 471.2853 499.1543 527.7861 544.3820 612.4146 664.3945 710.9241 776.6679 780.0795 788.5877 801.7815 823.5408 846.6106 869.9117 882.7146 890.6431 905.4754 916.1091 917.5931 946.2131 967.9534 988.9885 1038.4059 1049.2739 1054.1562 1055.6888 1066.9180 1074.9824 1097.4746 1113.3979 1125.0697 1131.8979 1141.2706 1151.4953 1183.3238 1190.2434 1194.7894 1233.4181 1248.7358 1257.4758 1259.8139 1265.5220 1274.6869 1295.8674 1303.7837 1306.7767 1313.6132 1323.8971 1326.4847 1335.9775 1336.9338 1339.1568 1342.7624 1348.2712 1363.4494 1382.8783 1446.6112 1453.2962 1457.1656 1460.8138 1461.0768 1463.6985 1467.1627 1470.6163 1475.6958 1654.9243 1692.5221 2917.7039 2929.9901 2941.7216 2945.9406 2949.9683 2958.4727 2961.9848 2962.7608 2964.0792 2973.9263 3000.6769 3007.7397 3016.1492 3022.0460 3023.2874 3029.6021 3031.9726 3040.1889 3047.9093 3092.1275 3098.5998 3502.5452 4.8656 3.7223 6.2033 3.3138 4.2209 3.2621 4.1058 2.0076 1.7999 3.2833 3.6671 3.3838 1.8199 2.6512 2.1702 2.4198 2.9834 2.3023 2.7126 2.1667 2.4090 3.3319 2.6701 1.9588 1.7292 2.7896 3.4350 1.4725 2.1429 1.4929 2.6924 1.8632 2.9098 2.0729 1.4572 2.1220 1.7990 1.7693 2.1081 2.2012 2.2045 2.4423 1.6502 1.8166 1.3555 2.2333 1.4453 2.3531 2.5736 1.7618 2.1285 1.2001 2.4676 1.2449 1.4289 1.4461 1.2563 1.3691 1.2851 1.1890 1.4058 1.2812 1.3287 1.2842 1.3505 1.4380 1.5406 1.4342 1.4494 1.4719 1.5262 1.5102 1.6898 1.5454 1.6934 1.0933 1.0913 1.0876 1.0875 1.0904 1.0798 1.0821 1.0916 1.0953 8.3760 6.7033 1.0798 1.0715 1.0764 1.0668 1.0648 1.0670 1.0611 1.0592 1.0662 1.0647 1.0634 1.0924 1.0918 1.0975 1.0957 1.0979 1.0985 1.1018 1.0970 1.0920 1.0972 1.0638 0.0026 0.0022 0.0067 0.0065 0.0188 0.0251 0.0507 0.0459 0.0466 0.1052 0.1591 0.1614 0.1002 0.2045 0.1905 0.2225 0.3200 0.2673 0.3220 0.2835 0.3536 0.5468 0.4662 0.4329 0.4497 0.8307 1.2208 0.5279 0.7851 0.5654 1.0759 0.7868 1.2974 0.9516 0.6810 1.0251 0.8895 0.8777 1.1120 1.2151 1.2704 1.5516 1.0704 1.1894 0.8901 1.4978 0.9840 1.6698 1.8797 1.3139 1.6067 0.9209 1.9277 1.0271 1.1927 1.2163 1.1260 1.2578 1.1973 1.1119 1.3265 1.2266 1.3146 1.2862 1.3588 1.4620 1.5909 1.4868 1.5242 1.5500 1.6126 1.6043 1.8098 1.6926 1.9080 1.3481 1.3580 1.3606 1.3674 1.3714 1.3630 1.3724 1.3910 1.4053 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