Gaussian 09 GINC-KIMIK2029 CBGUSER 000243624 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.16879999999986 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,8,7,9,10,5,6,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:36OOOOCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s1s6;s2s5;s3;s4;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24001.inp" -scrdir="/scratch/" chk=000243624.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 000243624 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 5 7 6 8 5 9 6 10 8 21 7 22 23 24 25 26 11 13 12 14 15 27 16 28 17 29 18 30 19 31 20 32 19 33 20 34 35 36 1.4448 1.4352 1.4178 1.4433 1.4301 1.3923 1.4396 1.3876 1.5347 1.1047 1.5378 1.1108 1.1061 1.1126 1.1031 1.1082 1.3977 1.4058 1.3983 1.4069 1.3983 1.0892 1.3989 1.0882 1.3937 1.0868 1.3929 1.0872 1.3979 1.0898 1.3972 1.0899 1.4019 1.0899 1.4024 1.09 1.0872 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 5 6 1 1 1 3 3 8 2 2 2 4 4 7 1 1 1 6 6 23 2 2 2 5 5 25 3 3 11 4 4 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 1 2 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 8 9 10 3 8 21 8 21 21 4 7 22 7 22 22 6 23 24 23 24 24 5 25 26 25 26 26 11 13 13 12 14 14 15 27 27 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 19 33 33 20 34 34 17 35 35 18 36 36 116.0347 114.6655 119.0942 119.7168 104.3738 110.5886 109.0759 103.8453 111.944 116.2991 110.3701 113.2771 103.1492 104.2072 111.0039 114.9942 114.9828 107.6412 101.7561 110.361 111.1835 110.5789 107.5983 103.2957 109.6751 113.5737 111.6027 110.6774 124.5943 112.7874 122.6033 124.7546 112.825 122.411 118.0175 120.8759 121.0623 118.0596 121.1886 120.7263 118.0345 120.0097 121.9537 118.1829 119.8322 121.9839 120.6394 119.4228 119.9367 120.7069 119.3567 119.9358 120.5603 119.611 119.8285 120.5463 119.6477 119.8059 120.1401 120.033 119.8258 120.0889 120.0845 119.826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 8 8 8 6 6 6 9 9 9 5 5 10 10 10 6 6 1 1 1 3 3 3 21 21 21 2 2 2 4 4 4 22 22 22 3 3 13 13 3 3 11 11 4 4 14 14 4 4 12 12 9 9 27 27 10 10 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 7 7 7 6 6 6 8 8 8 5 5 5 9 9 6 6 6 10 10 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 3 8 21 6 23 24 4 7 22 5 25 26 1 8 21 11 13 2 7 22 12 14 2 25 26 2 25 26 2 25 26 1 23 24 1 23 24 1 23 24 15 27 15 27 17 29 17 29 16 28 16 28 18 30 18 30 19 31 19 31 20 32 20 32 19 33 19 33 20 34 20 34 17 35 17 35 18 36 18 36 15 35 15 35 16 36 16 36 -161.4863 -50.3766 78.7244 38.4642 -84.969 158.7402 -67.2252 49.1809 174.13 -60.4643 179.133 61.1102 -70.1811 173.9035 47.6575 20.6826 -160.7013 -66.1945 171.8782 47.5396 15.9856 -165.1057 59.2486 172.9293 -61.116 170.6994 -75.6199 50.3348 -65.8564 47.8242 173.7789 -36.1444 85.83 -151.0825 83.8419 -154.1837 -31.0962 -154.4246 -32.4502 90.6374 179.0872 1.4844 0.6018 -177.001 -178.9418 0.5449 -0.2941 179.1926 179.4819 1.3057 0.6733 -177.5029 -179.3257 0.3175 -0.3877 179.2554 -0.2478 -179.8862 177.3503 -2.2881 -0.3308 179.9605 177.8542 -1.8545 -0.3723 179.7691 -179.8486 0.2929 -0.2462 179.8717 -179.8812 0.2367 -0.3964 179.9905 179.2402 -0.3729 -0.2788 -179.9917 179.4281 -0.2848 0.7158 -179.6703 -179.4259 0.188 0.5754 -179.7109 -179.5427 0.171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 9804 LenP2D= 31278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.28D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00530 0.00670 0.01206 0.01475 0.01553 0.01924 0.01946 0.02028 0.02055 0.02064 0.02089 0.02092 0.02098 0.02099 0.02105 0.02107 0.02112 0.02115 0.02118 0.02121 0.02125 0.02133 0.02139 0.02157 0.02315 0.04306 0.04588 0.05402 0.05561 0.05961 0.06166 0.06478 0.07385 0.09009 0.09304 0.10006 0.11392 0.11461 0.11747 0.13145 0.15772 0.15990 0.15997 0.15999 0.16000 0.16000 0.16000 0.16003 0.16016 0.16042 0.17179 0.18366 0.20375 0.21818 0.21999 0.22000 0.22012 0.22117 0.23450 0.23565 0.24509 0.25060 0.27224 0.27805 0.28246 0.30465 0.32397 0.32536 0.32811 0.33078 0.33114 0.33342 0.34286 0.34817 0.34821 0.34832 0.34857 0.35033 0.35102 0.35148 0.35171 0.35186 0.35203 0.37347 0.38971 0.39302 0.40837 0.41304 0.41501 0.41873 0.41884 0.43371 0.45118 0.45509 0.45606 0.45667 0.45869 0.45975 0.46496 0.47490 0.47841 0.49409 RFO step: Lambda=-3.82915316D-07. 1 2 3 0.00227151 0.00000172 0.00000000 0.00000471 0.00000461 0.00000461 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.79627 2.78282 2.76408 2.80319 2.70610 2.68448 2.75547 2.68096 2.89359 2.10751 2.90267 2.09209 2.10049 2.07936 2.07835 2.08737 2.67254 2.67049 2.67571 2.67321 2.67200 2.06576 2.67321 2.06599 2.66569 2.06780 2.66446 2.06799 2.67025 2.07085 2.66951 2.07098 2.67562 2.07035 2.67634 2.07045 2.06932 2.06937 1.93500 1.96299 2.07021 2.06396 1.89344 1.91038 1.89642 1.87066 1.94417 1.94790 1.96825 1.93720 1.81627 1.87091 1.92434 1.94836 1.95896 1.92418 1.84172 1.88621 1.93178 1.92119 1.90184 1.83819 1.92970 1.95065 1.90995 1.93249 2.16150 2.00835 2.11321 2.16818 2.00499 2.11000 2.07379 2.10343 2.10487 2.07362 2.10873 2.09997 2.08292 2.07708 2.12318 2.08556 2.07455 2.12307 2.10921 2.07963 2.09421 2.11104 2.07814 2.09391 2.10204 2.08445 2.09669 2.10187 2.08434 2.09697 2.08501 2.09907 2.09907 2.08414 2.09953 2.09948 -3.06918 -1.03338 1.09775 0.95677 -1.14695 3.06229 -1.16190 0.93770 3.03579 -1.02069 -3.11586 1.07910 -1.34631 2.87567 0.74028 0.30963 -2.84858 -1.25271 2.89324 0.76908 0.25093 -2.89557 1.05149 3.07571 -1.06043 3.10164 -1.15732 0.98972 -1.04848 0.97574 3.12278 -0.89785 1.22769 -2.95050 1.25859 -2.89905 -0.79406 -2.91557 -0.79003 1.31496 -3.13837 0.05321 0.02080 -3.07081 -3.13789 0.00709 -0.01241 3.13257 -3.12842 0.05777 0.01835 -3.07865 3.13503 -0.00180 -0.01129 3.13507 -0.01325 -3.13756 3.07831 -0.04600 -0.01172 -3.13838 3.08551 -0.04116 -0.00377 -3.14103 3.13434 -0.00292 -0.00267 -3.13976 3.13403 -0.00306 -0.00247 -3.13506 3.12170 -0.01089 -0.00186 -3.13599 3.12467 -0.00946 0.01111 -3.13948 -3.13485 -0.00225 0.00916 -3.13990 -3.13697 -0.00284 0.00012 -0.00007 -0.00003 -0.00012 -0.00012 0.00003 -0.00007 -0.00006 0.00001 -0.00001 0.00003 -0.00001 -0.00006 0.00003 0.00000 0.00003 0.00002 -0.00005 0.00002 -0.00007 -0.00003 -0.00001 -0.00007 0.00003 -0.00004 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00007 -0.00019 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00008 0.00006 -0.00001 0.00002 0.00001 -0.00001 -0.00004 0.00000 0.00003 0.00001 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-0.00012 0.00001 0.00001 -0.00004 0.00003 0.00002 -0.00008 0.00006 -0.00006 -0.00003 0.00009 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00004 0.00008 -0.00004 0.00001 0.00006 -0.00008 0.00068 0.00066 0.00057 -0.00092 -0.00089 -0.00113 0.00013 0.00009 0.00024 -0.00035 -0.00067 -0.00050 -0.00023 -0.00009 -0.00028 -0.00204 -0.00182 0.00019 0.00008 -0.00002 0.00238 0.00205 -0.00013 0.00008 -0.00021 -0.00030 -0.00009 -0.00038 0.00002 0.00022 -0.00007 0.00059 0.00038 0.00041 0.00032 0.00010 0.00014 0.00045 0.00023 0.00027 0.00033 0.00071 0.00009 0.00048 -0.00028 -0.00028 -0.00006 -0.00006 -0.00015 -0.00001 0.00020 0.00034 0.00013 0.00014 -0.00020 -0.00018 -0.00005 0.00001 -0.00043 -0.00037 -0.00005 -0.00004 -0.00020 -0.00019 -0.00002 0.00008 -0.00002 0.00007 0.00004 0.00010 0.00003 0.00008 -0.00002 0.00007 -0.00008 0.00001 -0.00010 0.00000 -0.00011 -0.00001 0.00006 -0.00003 -0.00003 -0.00012 0.00010 0.00001 0.00005 -0.00005 2.79669 2.78268 2.76398 2.80279 2.70575 2.68449 2.75524 2.68081 2.89358 2.10747 2.90285 2.09208 2.10029 2.07947 2.07835 2.08748 2.67259 2.67041 2.67577 2.67310 2.67193 2.06575 2.67309 2.06606 2.66558 2.06784 2.66437 2.06804 2.67022 2.07084 2.66951 2.07097 2.67559 2.07034 2.67633 2.07044 2.06932 2.06937 1.93547 1.96290 2.07053 2.06350 1.89329 1.91027 1.89636 1.87076 1.94436 1.94791 1.96789 1.93746 1.81623 1.87093 1.92442 1.94839 1.95892 1.92397 1.84206 1.88633 1.93145 1.92133 1.90200 1.83818 1.92982 1.95086 1.90969 1.93230 2.16172 2.00825 2.11309 2.16790 2.00530 2.10997 2.07382 2.10357 2.10468 2.07366 2.10854 2.10011 2.08303 2.07697 2.12318 2.08556 2.07452 2.12310 2.10923 2.07955 2.09427 2.11099 2.07810 2.09400 2.10203 2.08445 2.09669 2.10188 2.08435 2.09694 2.08497 2.09915 2.09903 2.08416 2.09960 2.09941 -3.06850 -1.03272 1.09831 0.95585 -1.14785 3.06116 -1.16178 0.93779 3.03603 -1.02104 -3.11654 1.07860 -1.34655 2.87558 0.74000 0.30758 -2.85041 -1.25251 2.89332 0.76906 0.25331 -2.89352 1.05137 3.07580 -1.06064 3.10135 -1.15741 0.98934 -1.04847 0.97596 3.12271 -0.89726 1.22807 -2.95009 1.25891 -2.89895 -0.79392 -2.91512 -0.78980 1.31523 -3.13804 0.05393 0.02089 -3.07033 -3.13817 0.00682 -0.01247 3.13252 -3.12857 0.05775 0.01855 -3.07831 3.13515 -0.00167 -0.01148 3.13488 -0.01330 -3.13755 3.07789 -0.04637 -0.01177 -3.13842 3.08531 -0.04134 -0.00378 -3.14095 3.13432 -0.00285 -0.00262 -3.13966 3.13406 -0.00298 -0.00250 -3.13500 3.12161 -0.01089 -0.00195 -3.13599 3.12456 -0.00947 0.01117 -3.13952 -3.13488 -0.00238 0.00926 -3.13989 -3.13692 -0.00288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000031 0.008414 0.002271 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.183361e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 5 7 6 8 5 9 6 10 8 21 7 22 23 24 25 26 11 13 12 14 15 27 16 28 17 29 18 30 19 31 20 32 19 33 20 34 35 36 1.4797 1.4726 1.4627 1.4834 1.432 1.4206 1.4581 1.4187 1.5312 1.1152 1.536 1.1071 1.1115 1.1003 1.0998 1.1046 1.4142 1.4132 1.4159 1.4146 1.414 1.0932 1.4146 1.0933 1.4106 1.0942 1.41 1.0943 1.413 1.0958 1.4126 1.0959 1.4159 1.0956 1.4163 1.0956 1.095 1.0951 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 6 5 6 1 1 1 3 3 8 2 2 2 4 4 7 1 1 1 6 6 23 2 2 2 5 5 25 3 3 11 4 4 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 1 2 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 8 9 10 3 8 21 8 21 21 4 7 22 7 22 22 6 23 24 23 24 24 5 25 26 25 26 26 11 13 13 12 14 14 15 27 27 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 19 33 33 20 34 34 17 35 35 18 36 36 110.8671 112.471 118.6143 118.2564 108.4859 109.4566 108.6567 107.1809 111.3927 111.6063 112.7724 110.9933 104.0645 107.1953 110.2565 111.6326 112.2401 110.2475 105.5227 108.0721 110.6828 110.0762 108.9676 105.3204 110.5637 111.764 109.432 110.7237 123.8449 115.07 121.0782 124.2278 114.8775 120.8941 118.8193 120.5179 120.6001 118.8095 120.8215 120.3193 119.3425 119.0082 121.6491 119.4936 118.8631 121.6428 120.8489 119.1542 119.9896 120.9539 119.0684 119.9722 120.4382 119.43 120.1314 120.4281 119.4238 120.1475 119.4624 120.2679 120.2677 119.4127 120.2944 120.2915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-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 7 7 7 5 5 5 8 8 8 6 6 6 9 9 9 5 5 10 10 10 6 6 1 1 1 3 3 3 21 21 21 2 2 2 4 4 4 22 22 22 3 3 13 13 3 3 11 11 4 4 14 14 4 4 12 12 9 9 27 27 10 10 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 7 7 7 6 6 6 8 8 8 5 5 5 9 9 6 6 6 10 10 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 3 8 21 6 23 24 4 7 22 5 25 26 1 8 21 11 13 2 7 22 12 14 2 25 26 2 25 26 2 25 26 1 23 24 1 23 24 1 23 24 15 27 15 27 17 29 17 29 16 28 16 28 18 30 18 30 19 31 19 31 20 32 20 32 19 33 19 33 20 34 20 34 17 35 17 35 18 36 18 36 15 35 15 35 16 36 16 -175.851 -59.2081 62.8964 54.8189 -65.7156 175.4563 -66.5722 53.7262 173.9381 -58.4811 -178.5258 61.8281 -77.138 164.7636 42.4151 17.7402 -163.2118 -71.7749 165.7703 44.065 14.3771 -165.9037 60.2462 176.2255 -60.7579 177.7111 -66.3096 56.707 -60.0735 55.9058 178.9224 -51.4431 70.3415 -169.0513 72.112 -166.1035 -45.4962 -167.05 -45.2654 75.3418 -179.8153 3.0489 1.1915 -175.9442 -179.7881 0.4064 -0.7113 179.4832 -179.2455 3.3098 1.0513 -176.3934 179.6238 -0.1034 -0.6467 179.6261 -0.7591 -179.7691 176.3742 -2.6358 -0.6715 -179.8161 176.7865 -2.3582 -0.2159 -179.9677 179.5843 -0.1676 -0.1528 -179.8949 179.5666 -0.1756 -0.1417 -179.626 178.8601 -0.6241 -0.1063 -179.6787 179.0306 -0.5418 0.6365 -179.8792 -179.6134 -0.1291 0.5247 -179.9028 -179.735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.16879999999986 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,8,7,9,10,5,6,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:36OOOOCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s1s6;s2s5;s3;s4;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.822244 0.000000 2.271240 3.597503 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13234 0.85935 0.94513 0.88940 1.15255 1.21099 1.07771 0.34777 0.39148 0.23020 1.13231 0.85941 0.94210 0.88328 1.20757 1.19728 1.04605 0.38410 0.38048 0.20218 1.13227 0.85938 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0.93565 0.01162 0.21613 0.11348 1.17439 0.81410 0.75516 0.52488 0.89794 0.92804 0.79209 0.04187 0.07631 0.22016 1.17440 0.81415 0.75756 0.50108 0.91754 0.77328 0.92727 0.03172 0.23501 0.06357 1.17440 0.81415 0.75760 0.50178 0.90218 0.92974 0.78613 0.03824 0.10875 0.18111 1.17436 0.81418 0.75336 0.51453 0.93160 0.79102 0.90628 0.15830 0.23090 -0.01491 1.17436 0.81417 0.75331 0.51644 0.91826 0.90343 0.80726 0.16709 -0.01145 0.21741 0.51621 0.25625 0.51324 0.23884 0.51567 0.28979 0.50514 0.24386 0.51259 0.24942 0.50609 0.24396 0.51249 0.20659 0.51324 0.19284 0.51504 0.22697 0.51468 0.22505 0.51903 0.25375 0.51881 0.25243 0.51908 0.25075 0.51888 0.24987 0.51970 0.25005 0.51958 0.24874 -0.4443 1.6813 0.9697 1.9911 -108.1402 -114.9857 -109.0229 0.9610 2.0621 1.9516 2.5761 -4.2694 1.6934 0.9610 2.0621 1.9516 11.5187 1.2525 -16.2066 -26.0212 -26.4580 -31.4769 25.6460 7.0301 -7.5059 13.7911 -9226.4686 -679.5790 -750.2413 48.4815 283.5498 213.9696 -53.2532 52.8282 -22.1740 -1745.5162 -1761.9175 -235.2249 8.8338 14.9549 10.9755 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 0 256.16879999999986 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,8,7,9,10,5,6,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:36OOOOCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s1s6;s2s5;s3;s4;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.872846 0.000000 2.363040 3.689305 0.000000 3.000790 2.432424 4.591616 0.000000 1.479725 2.453899 1.432006 3.598783 0.000000 2.498038 1.462689 4.177918 1.458131 2.886128 0.000000 1.472604 2.471569 3.675459 2.410349 2.431154 1.536026 0.000000 2.458388 1.483382 2.385519 2.991695 1.531223 2.449181 2.875002 0.000000 3.067515 4.886512 1.420565 5.762302 2.452978 5.253732 4.420348 3.713891 0.000000 4.383120 3.097482 5.727119 1.418702 4.779846 2.469320 3.734436 3.828837 6.996257 0.000000 3.098626 5.282054 2.501187 6.074040 2.919356 5.403284 4.254443 4.414856 1.414246 7.416841 0.000000 5.181817 3.090624 6.311515 2.505469 5.273587 2.923817 4.423235 4.089779 7.628395 1.415925 8.085934 0.000000 4.397591 6.026214 2.390872 6.914376 3.690226 6.520453 5.789646 4.708407 1.413160 8.068360 2.461798 8.685081 0.000000 5.260597 4.440616 6.592345 2.387955 5.822988 3.715650 4.742942 4.955848 7.832676 1.414600 8.285244 2.462274 8.825730 0.000000 4.456582 6.671215 3.766283 7.449764 4.321698 6.777809 5.553783 5.800781 2.434596 8.808634 1.413959 9.495070 2.825584 9.640497 0.000000 6.562936 4.444551 7.602161 3.768891 6.636345 4.329187 5.812772 5.373562 8.952907 2.436473 9.470220 1.414602 9.947115 2.824156 10.881995 0.000000 5.432388 7.270816 3.695455 8.141695 4.872739 7.690541 6.792215 6.026069 2.437324 9.356927 2.834548 10.004786 1.410620 10.101213 2.443250 11.294400 0.000000 6.622610 5.461458 7.830320 3.693495 7.074014 4.895264 6.057564 6.050326 9.121419 2.439888 9.635726 2.835837 10.063450 1.409973 11.004000 2.442621 11.373485 0.000000 5.465264 7.554260 4.238082 8.383437 5.133496 7.808948 6.701117 6.492306 2.820430 9.693783 2.458655 10.374246 2.453206 10.476355 1.413038 11.725564 1.415877 11.810276 0.000000 7.189660 5.472082 8.285478 4.239049 7.433253 5.149575 6.515215 6.236011 9.633020 2.823712 10.176509 2.460149 10.583739 2.452854 11.577879 1.412643 11.931590 1.416260 12.393304 0.000000 2.118770 2.732706 2.111748 4.301305 1.115246 3.265341 2.694352 2.201375 2.658452 5.455593 2.774967 5.773389 3.918237 6.616079 4.076610 7.152093 4.923853 7.839926 4.993912 8.081101 0.000000 3.450900 2.037679 5.185182 2.114142 3.823787 1.107088 2.199733 3.353191 6.202292 2.662827 6.228224 2.763441 7.500645 3.937158 7.561210 4.073304 8.631325 4.941586 8.665120 5.003410 3.976565 0.000000 2.130027 2.791759 4.053628 3.355525 2.738330 2.157352 1.111533 3.344441 4.595902 4.555926 4.198132 5.008490 6.000605 5.668755 5.401104 6.393539 6.886409 6.919045 6.640539 7.235747 2.525450 2.425760 0.000000 2.060734 3.417754 4.418283 2.557194 3.349869 2.182672 1.100348 3.825251 5.047431 3.856036 4.751903 4.759855 6.397516 4.609799 5.950368 6.067560 7.320035 5.952392 7.137559 6.581279 3.688588 2.650390 1.812722 0.000000 3.427555 2.066911 2.714993 3.957062 2.191594 3.355829 3.859843 1.099815 3.964855 4.582498 4.805740 4.572374 4.749645 5.733749 6.109690 5.738907 6.068039 6.690024 6.655042 6.702034 2.540091 4.098254 4.143041 4.865946 0.000000 2.707675 2.138130 2.604334 2.694660 2.165677 2.735610 3.255819 1.104589 4.013886 3.425708 4.860899 3.909483 4.870854 4.327513 6.236146 5.096254 6.242677 5.417072 6.831314 5.752100 3.106958 3.733241 3.995631 3.991129 1.813693 0.000000 2.473426 4.761320 2.771356 5.447950 2.641974 4.681792 3.394418 4.166130 2.182936 6.824789 1.093155 7.500247 3.450988 7.728491 2.183552 8.905961 3.926483 9.094567 3.449398 9.627047 2.399942 5.417433 3.236021 3.840399 4.717880 4.685309 0.000000 4.956538 2.444050 5.966007 2.784601 4.837524 2.638307 4.166452 3.629653 7.252273 2.187777 7.679028 1.093274 8.329282 3.454402 9.077290 2.181238 9.629053 3.928151 9.968686 3.448776 5.166603 2.368609 4.555542 4.711835 3.968185 3.732159 7.094475 0.000000 4.815780 6.090169 2.567001 6.981104 3.967178 6.716421 6.207582 4.663365 2.166585 8.006326 3.442445 8.574789 1.094230 8.711358 3.919545 9.753945 2.192494 9.866963 3.454453 10.353632 4.352658 7.731210 6.529378 6.857782 4.569188 4.677113 4.340270 8.255392 0.000000 5.070221 4.874111 6.470769 2.560853 5.827108 3.995953 4.704787 5.189100 7.613367 2.166379 8.021402 3.442658 8.580183 1.094334 9.319398 3.918212 9.795928 2.191929 10.137806 3.454270 6.695653 4.376533 5.719077 4.388288 6.072328 4.473520 7.483642 4.344398 8.505899 0.000000 4.929672 7.207664 4.663059 7.917104 4.991271 7.176421 5.834427 6.509482 3.425982 9.307334 2.170220 10.004123 3.921362 10.145178 1.095847 11.409267 3.438155 11.528667 2.178426 12.114232 4.626955 7.859017 5.547800 6.121364 6.881502 7.001257 2.504708 9.575606 5.015272 9.803768 0.000000 7.299236 4.899489 8.217452 4.666496 7.223285 4.992445 6.514187 5.895289 9.571299 3.427430 10.100870 2.169919 10.546947 3.920018 11.509435 1.095915 11.898686 3.437729 12.344194 2.177941 7.630128 4.615617 6.966825 6.865809 6.094478 5.743435 9.545776 2.499307 10.330523 5.014024 12.038349 0.000000 6.440490 8.172111 4.560166 9.049290 5.823032 8.659289 7.825886 6.861739 3.428708 10.215563 3.930109 10.851056 2.169997 10.915464 3.438467 12.100459 1.095580 12.151530 2.182285 12.710515 5.910674 9.621259 7.951790 8.356662 6.811728 7.010923 5.021872 10.488646 2.523207 10.601173 4.347259 12.691992 0.000000 7.394150 6.475932 8.592854 4.556781 7.929281 5.847846 6.897402 6.967424 9.852466 3.430900 10.376259 3.931457 10.744787 2.169395 11.714535 3.438116 12.034850 1.095636 12.488666 2.182849 8.750921 5.932573 7.806562 6.680437 7.630811 6.247553 9.856645 5.023655 10.524151 2.522437 12.238648 4.347226 12.782075 0.000000 6.488161 8.616033 5.332839 9.431913 6.207526 8.844241 7.683379 7.579305 3.915465 10.757926 3.449694 11.449915 3.445233 11.525245 2.180738 12.807524 2.183295 12.869318 1.095035 13.471593 6.013459 9.673697 7.569423 8.069267 7.724566 7.925763 4.353251 11.037189 4.363026 11.156089 2.512758 13.425954 2.517785 13.532140 0.000000 8.281207 6.490132 9.318970 5.333796 8.491760 6.223003 7.602024 7.250668 10.681348 3.918777 11.255267 3.451102 11.597559 3.445028 12.658293 2.180691 12.958098 2.183919 13.453975 1.095066 9.130931 6.023216 8.300454 7.657375 7.647204 6.757069 10.716762 4.351572 11.322740 4.363049 13.204677 2.512557 13.712549 2.518872 14.535315 0.000000 1.2082317 0.1203384 0.1188720 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= 220 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 9662 LenP2D= 30768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.89D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 218 218 219 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -918.687190336245 -918.768175719527 -0.080985383282 -918.938406385491 -0.170230665963 -918.955328070484 -0.016921684994 -918.965160123155 -0.009832052671 -918.966174371230 -0.001014248076 -918.966203809899 -0.000029438669 -918.966210529326 -0.000006719427 -918.966110910212 0.000099619114 -918.966111310261 -0.000000400049 -918.966111305830 0.000000004431 -918.966111547542 -0.000000241713 -918.966111552829 -0.000000005287 -918.966111553092 -0.000000000263 -918.966111553141 -0.000000000049 -918.966111553146 -0.000000000005 -918.966111553 16 9.155178422504e+02 -5.100986609370e+03 1.788843073883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74817038e-01 6.61485048e-01 3.81516503e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002487027 -0.010568864 -0.003328874 -0.006335492 0.027867333 -0.001956285 -0.007987343 0.007054205 -0.009625627 0.008128696 -0.011390634 0.008131790 0.000535889 -0.015969418 -0.016994747 -0.002326299 -0.005576937 0.009676193 -0.004180209 0.000377714 0.022702528 0.004380798 0.005701461 -0.005727988 -0.001944503 -0.001074520 -0.010888277 0.001114900 -0.009432393 0.002488278 -0.002859689 0.003723317 0.007607239 0.002125785 0.008699561 -0.000056933 0.001339984 -0.001297768 0.001921236 -0.000614058 0.000703338 -0.001467311 0.005189066 0.001714879 0.007865653 -0.005839225 0.007402326 -0.003286107 0.007387732 -0.003905672 -0.008578533 -0.006779340 -0.009980434 -0.000048184 0.010603052 -0.002565972 0.001977729 -0.010083851 -0.000711667 -0.004232675 -0.000908895 0.006782078 -0.002403481 0.003184777 -0.004060754 0.004201145 -0.004727896 0.003358221 0.003895403 -0.005924602 0.010694081 0.000930607 0.005673723 -0.004498095 -0.000486854 0.007196403 -0.000273601 0.000589629 -0.001011475 0.000018401 0.000750302 0.001711402 0.001918339 -0.000315420 -0.002985750 0.000401324 -0.003478937 0.002863585 -0.002442597 0.002179702 0.001549298 0.000316910 0.003807174 -0.001651661 0.003225955 -0.001721501 0.002584712 -0.001147727 -0.003038680 -0.002142315 -0.003419720 0.000209044 0.005391268 -0.001378462 0.001027845 -0.005145491 -0.000264204 -0.002325083 0.027867333 0.006385055 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -918.982604044185 -918.982758379719 -0.000154335534 -918.982758405440 -0.000000025721 -918.982823070033 -0.000064664593 -918.982822819092 0.000000250941 -918.982823565424 -0.000000746332 -918.982823610611 -0.000000045187 -918.982823619356 -0.000000008745 -918.982823619696 -0.000000000340 -918.982823619756 -0.000000000060 -918.982823619783 -0.000000000027 -918.982823620 11 9.145404458077e+02 -5.048674214778e+03 1.763275473866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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 V V V V V V V V V V V V V V V -18.802398 -18.797890 -18.790526 -18.782222 -10.018205 -10.015572 -9.967862 -9.966764 -9.965325 -9.956574 -9.910156 -9.909736 -9.909643 -9.909313 -9.907167 -9.906406 -9.906162 -9.905334 -9.904099 -9.903571 -1.005842 -0.990143 -0.947160 -0.930814 -0.778262 -0.775467 -0.728609 -0.688173 -0.679284 -0.678545 -0.665317 -0.645069 -0.615557 -0.569405 -0.552662 -0.549294 -0.540935 -0.518940 -0.497598 -0.491576 -0.472482 -0.464999 -0.446381 -0.444724 -0.427334 -0.417165 -0.409636 -0.403058 -0.395911 -0.389700 -0.380448 -0.376541 -0.376239 -0.374115 -0.345793 -0.344851 -0.333599 -0.327920 -0.322716 -0.318347 -0.310969 -0.301631 -0.292671 -0.288980 -0.286533 -0.270420 -0.248517 -0.229420 -0.228280 -0.219992 -0.202600 -0.200637 -0.040105 -0.039874 -0.031838 -0.030334 0.017757 0.040856 0.060544 0.083266 0.089548 0.095833 0.100453 0.101811 0.109607 0.111214 0.117722 0.125792 0.129340 0.133076 0.135760 0.140978 0.141754 0.152063 0.155959 0.158476 0.162607 0.165441 0.174592 0.182326 0.188081 0.189679 0.200385 0.210948 0.217883 0.222590 0.232564 0.244628 0.261267 0.261570 0.268565 0.273052 0.274421 0.276838 0.288210 0.297108 0.300540 0.315014 0.322360 0.325823 0.330813 0.334682 0.340695 0.343609 0.349820 0.357410 0.361625 0.364387 0.364977 0.371471 0.374091 0.382423 0.384077 0.397210 0.401341 0.402780 0.408339 0.409514 0.413327 0.417989 0.425039 0.433195 0.436656 0.444464 0.446594 0.458974 0.471296 0.476546 0.483922 0.484792 0.496494 0.524124 0.536796 0.593018 0.599323 0.603213 0.613048 0.622346 0.625817 0.634003 0.650702 0.653541 0.657821 0.686710 0.700807 0.713432 0.722968 0.804879 0.815212 0.835502 0.843670 0.859505 0.876980 0.899799 0.906860 0.908016 0.911867 0.924345 0.935648 0.941343 0.954175 0.966096 0.978655 0.987958 0.995541 1.009503 1.032132 1.038017 1.046291 1.066713 1.095257 1.102879 1.117021 1.125122 1.153168 1.168787 1.174771 1.186102 1.206072 1.249418 1.274193 1.296570 1.314851 1.322366 1.336869 1.453172 1.485902 1.500267 1.645101 1.740319 1.799069 1.900127 22.276751 22.281079 22.412184 22.491550 22.524652 22.527494 22.552859 22.553654 22.579961 22.613339 22.629223 22.629491 22.669701 22.671123 22.767486 22.769707 41.494344 41.519698 41.562876 41.593389 29.115538 29.115315 29.117328 29.117032 15.959970 15.959965 15.957230 15.957141 15.957103 15.956605 15.956035 15.956329 15.956030 15.956315 15.954622 15.954728 15.954745 15.954762 15.956259 15.956250 2.317330 2.481463 2.595471 2.701082 1.542549 1.551016 1.687499 1.789537 1.614358 1.613982 1.763618 1.783047 1.800228 1.646252 1.492636 1.537712 1.647785 1.482840 1.368410 1.372486 1.384575 1.699732 1.276150 1.238860 1.399036 1.449207 1.435312 1.329082 1.332732 1.346167 1.416669 1.248641 1.277866 1.520396 1.449808 1.316493 1.669378 1.647985 1.708064 1.647977 1.799375 1.628472 1.749551 1.615435 1.873832 2.105267 2.273769 1.226684 1.142438 2.095007 1.666729 1.740934 1.381529 1.377210 1.570780 1.563404 2.277370 2.327522 2.079511 1.527843 1.608297 1.885511 1.660845 1.732397 1.671193 1.538498 1.730148 1.803304 1.329671 1.172785 1.439256 1.203192 1.231532 1.407456 1.541876 1.443823 1.392104 1.865014 1.926976 1.771870 1.790842 1.968069 1.962199 1.515968 1.039814 1.201999 1.259211 1.310595 1.350572 1.466119 1.407180 1.360761 1.380777 1.422171 1.500117 1.802047 1.717949 1.913755 1.704156 1.759019 1.380760 1.504573 1.746741 1.628352 1.780569 2.056075 1.778180 1.682999 1.650490 1.526892 1.583091 1.395294 1.693596 1.552059 2.051563 2.098242 1.562826 1.798049 1.806651 1.780078 1.872098 1.916872 2.317469 2.150733 1.881688 1.668926 1.968634 1.719492 1.875492 2.008493 1.696337 2.138147 2.043813 2.119793 2.198160 2.133481 2.724245 3.409451 2.439117 2.095678 1.953772 1.924244 1.902105 2.540214 2.804900 2.815058 2.623243 2.746631 2.723686 2.731029 2.794717 2.835179 2.746618 2.883157 2.871958 2.896584 2.922720 2.874541 2.854008 2.901420 2.861914 2.821230 2.970581 2.984870 2.890051 2.930390 2.971141 3.031084 2.993417 2.848894 2.793867 2.747672 2.638081 2.654361 2.707552 2.685066 2.624547 2.755083 3.036173 2.862450 2.809094 2.812383 2.838632 2.823353 2.852732 3.189372 2.950392 2.972748 5.183300 5.217151 5.397112 5.422656 57.408344 57.408663 57.404610 57.402386 57.406548 57.406703 57.405694 57.406267 57.384305 57.389225 57.392838 57.392784 57.395843 57.395946 57.381331 57.381557 105.846608 105.843483 105.843911 105.841566 9.145404458077D+02 PT2279.400S 2018-01-20T15:25:14.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.236927 -0.234746 -0.260746 -0.270573 -0.007697 -0.058514 -0.348380 -0.347111 0.349624 0.364126 -0.328303 -0.341601 -0.396573 -0.402291 -0.227143 -0.224940 -0.195579 -0.194079 -0.259621 -0.260295 0.227542 0.247921 0.194547 0.250998 0.237985 0.249946 0.280913 0.293928 0.257987 0.260260 0.227222 0.228760 0.230166 0.231256 0.230254 0.231682 0.00000 -10.01557 -9.96786 -9.96676 -9.96532 -9.95657 -9.91016 -9.90974 -9.90964 -9.90931 -9.90717 -9.90641 -9.90616 -9.90533 -9.90410 -9.90357 -1.00584 -0.99014 -0.94716 -0.93081 -0.77826 -0.77547 -0.72861 -0.68817 -0.67928 -0.67854 -0.66532 -0.64507 -0.61556 -0.56941 -0.55266 -0.54929 -0.54093 -0.51894 -0.49760 -0.49158 -0.47248 -0.46500 -0.44638 -0.44472 -0.42733 -0.41717 -0.40964 -0.40306 -0.39591 -0.38970 -0.38045 -0.37654 -0.37624 -0.37412 -0.34579 -0.34485 -0.33360 -0.32792 -0.32272 -0.31835 -0.31097 -0.30163 -0.29267 -0.28898 -0.28653 -0.27042 -0.24852 -0.22942 -0.22828 -0.21999 -0.20260 -0.20064 -0.04010 -0.03987 -0.03184 -0.03033 0.01776 0.04086 0.06054 0.08327 0.08955 0.09583 0.10045 0.10181 0.10961 0.11121 0.11772 0.12579 0.12934 0.13308 0.13576 0.14098 0.14175 0.15206 0.15596 0.15848 0.16261 0.16544 0.17459 0.18233 0.18808 0.18968 0.20039 0.21095 0.21788 0.22259 0.23256 0.24463 0.26127 0.26157 0.26857 0.27305 0.27442 0.27684 0.28821 0.29711 0.30054 0.31501 0.32236 0.32582 0.33081 0.33468 0.34069 0.34361 0.34982 0.35741 0.36163 0.36439 0.36498 0.37147 0.37409 0.38242 0.38408 0.39721 0.40134 0.40278 0.40834 0.40951 0.41333 0.41799 0.42504 0.43320 0.43666 0.44446 0.44659 0.45897 0.47130 0.47655 0.48392 0.48479 0.49649 0.52412 0.53680 0.59302 0.59932 0.60321 0.61305 0.62235 0.62582 0.63400 0.65070 0.65354 0.65782 0.68671 0.70081 0.71343 0.72297 0.80488 0.81521 0.83550 0.84367 0.85950 0.87698 0.89980 0.90686 0.90802 0.91187 0.92435 0.93565 0.94134 0.95418 0.96610 0.97866 0.98796 0.99554 1.00950 1.03213 1.03802 1.04629 1.06671 1.09526 1.10288 1.11702 1.12512 1.15317 1.16879 1.17477 1.18610 1.20607 1.24942 1.27419 1.29657 1.31485 1.32237 1.33687 1.45317 1.48590 1.50027 1.64510 1.74032 1.79907 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-0.000003339 0.000000355 -0.000001046 -0.000011643 0.000002642 -0.000007165 0.000002677 256.16879999999986 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,8,7,9,10,5,6,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:36OOOOCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s1s6;s2s5;s3;s4;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000243624 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,8,7,9,10,5,6,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:36OOOOCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s1s6;s2s5;s3;s4;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24586.inp" -scrdir="/scratch/" chk=000243624-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 000243624 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 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 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| 0.000304 0.000065 0.063699 0.019244 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.610826e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1451.8754875911 232 544 232 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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 0 256.16879999999986 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,8,7,9,10,5,6,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:36OOOOCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s1s6;s2s5;s3;s4;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.872846 0.000000 2.363040 3.689305 0.000000 3.000789 2.432424 4.591616 0.000000 1.479725 2.453900 1.432005 3.598782 0.000000 2.498037 1.462688 4.177917 1.458131 2.886128 0.000000 1.472604 2.471569 3.675459 2.410348 2.431154 1.536027 0.000000 2.458388 1.483382 2.385519 2.991695 1.531224 2.449181 2.875002 0.000000 3.067515 4.886512 1.420565 5.762302 2.452978 5.253732 4.420347 3.713891 0.000000 4.383120 3.097482 5.727119 1.418703 4.779846 2.469320 3.734437 3.828837 6.996257 0.000000 3.098625 5.282054 2.501187 6.074039 2.919355 5.403283 4.254442 4.414855 1.414245 7.416841 0.000000 5.181817 3.090624 6.311516 2.505469 5.273588 2.923817 4.423235 4.089779 7.628395 1.415925 8.085934 0.000000 4.397591 6.026214 2.390872 6.914376 3.690225 6.520452 5.789646 4.708408 1.413160 8.068360 2.461797 8.685081 0.000000 5.260596 4.440615 6.592345 2.387955 5.822988 3.715650 4.742942 4.955847 7.832676 1.414600 8.285243 2.462275 8.825730 0.000000 4.456582 6.671215 3.766283 7.449764 4.321697 6.777808 5.553783 5.800781 2.434597 8.808634 1.413959 9.495070 2.825583 9.640497 0.000000 6.562935 4.444551 7.602161 3.768891 6.636345 4.329187 5.812772 5.373561 8.952907 2.436473 9.470219 1.414602 9.947115 2.824157 10.881995 0.000000 5.432389 7.270816 3.695456 8.141695 4.872739 7.690541 6.792216 6.026070 2.437324 9.356928 2.834549 10.004786 1.410620 10.101213 2.443251 11.294401 0.000000 6.622610 5.461458 7.830321 3.693496 7.074015 4.895264 6.057564 6.050326 9.121419 2.439888 9.635725 2.835837 10.063451 1.409974 11.004000 2.442621 11.373486 0.000000 5.465264 7.554260 4.238082 8.383437 5.133495 7.808947 6.701117 6.492306 2.820430 9.693783 2.458655 10.374246 2.453206 10.476355 1.413038 11.725564 1.415878 11.810276 0.000000 7.189659 5.472082 8.285478 4.239050 7.433253 5.149575 6.515215 6.236011 9.633020 2.823712 10.176508 2.460148 10.583739 2.452854 11.577878 1.412644 11.931590 1.416259 12.393304 0.000000 2.118769 2.732706 2.111748 4.301304 1.115246 3.265340 2.694352 2.201375 2.658452 5.455593 2.774967 5.773388 3.918237 6.616078 4.076610 7.152093 4.923853 7.839926 4.993912 8.081100 0.000000 3.450900 2.037679 5.185183 2.114141 3.823788 1.107089 2.199733 3.353190 6.202292 2.662827 6.228223 2.763441 7.500645 3.937157 7.561210 4.073304 8.631325 4.941586 8.665120 5.003409 3.976565 0.000000 2.130028 2.791759 4.053628 3.355524 2.738330 2.157352 1.111533 3.344441 4.595902 4.555926 4.198132 5.008490 6.000605 5.668754 5.401104 6.393538 6.886410 6.919046 6.640539 7.235747 2.525450 2.425760 0.000000 2.060734 3.417754 4.418283 2.557193 3.349870 2.182672 1.100348 3.825251 5.047431 3.856036 4.751903 4.759855 6.397516 4.609799 5.950368 6.067560 7.320035 5.952393 7.137558 6.581278 3.688587 2.650390 1.812722 0.000000 3.427555 2.066911 2.714993 3.957062 2.191594 3.355828 3.859843 1.099815 3.964855 4.582498 4.805739 4.572375 4.749645 5.733750 6.109690 5.738907 6.068039 6.690025 6.655042 6.702034 2.540090 4.098255 4.143041 4.865946 0.000000 2.707674 2.138130 2.604335 2.694660 2.165677 2.735609 3.255819 1.104589 4.013886 3.425708 4.860899 3.909483 4.870854 4.327513 6.236146 5.096253 6.242678 5.417072 6.831314 5.752100 3.106957 3.733241 3.995631 3.991129 1.813693 0.000000 2.473426 4.761320 2.771356 5.447950 2.641973 4.681791 3.394417 4.166130 2.182936 6.824789 1.093156 7.500247 3.450988 7.728490 2.183552 8.905961 3.926484 9.094568 3.449397 9.627047 2.399942 5.417433 3.236021 3.840399 4.717879 4.685309 0.000000 4.956537 2.444049 5.966007 2.784601 4.837524 2.638307 4.166452 3.629652 7.252272 2.187777 7.679027 1.093274 8.329282 3.454402 9.077289 2.181238 9.629053 3.928151 9.968685 3.448777 5.166602 2.368609 4.555542 4.711834 3.968185 3.732158 7.094475 0.000000 4.815781 6.090169 2.567001 6.981103 3.967178 6.716420 6.207582 4.663365 2.166586 8.006326 3.442445 8.574790 1.094231 8.711358 3.919545 9.753945 2.192495 9.866963 3.454453 10.353632 4.352659 7.731211 6.529379 6.857782 4.569188 4.677113 4.340270 8.255392 0.000000 5.070221 4.874111 6.470769 2.560853 5.827107 3.995953 4.704787 5.189099 7.613367 2.166379 8.021401 3.442658 8.580183 1.094334 9.319397 3.918213 9.795927 2.191930 10.137805 3.454270 6.695652 4.376532 5.719077 4.388288 6.072328 4.473520 7.483642 4.344398 8.505899 0.000000 4.929673 7.207664 4.663059 7.917103 4.991270 7.176421 5.834427 6.509482 3.425983 9.307334 2.170221 10.004123 3.921362 10.145177 1.095847 11.409267 3.438156 11.528668 2.178426 12.114232 4.626955 7.859017 5.547800 6.121364 6.881502 7.001257 2.504708 9.575605 5.015273 9.803767 0.000000 7.299236 4.899488 8.217451 4.666496 7.223285 4.992445 6.514186 5.895288 9.571299 3.427429 10.100869 2.169918 10.546947 3.920018 11.509435 1.095914 11.898686 3.437728 12.344193 2.177941 7.630127 4.615617 6.966825 6.865808 6.094478 5.743434 9.545776 2.499307 10.330523 5.014023 12.038349 0.000000 6.440490 8.172111 4.560165 9.049289 5.823031 8.659288 7.825885 6.861739 3.428708 10.215563 3.930109 10.851056 2.169996 10.915463 3.438467 12.100459 1.095579 12.151530 2.182285 12.710515 5.910674 9.621259 7.951790 8.356661 6.811727 7.010922 5.021872 10.488645 2.523207 10.601172 4.347259 12.691992 0.000000 7.394149 6.475931 8.592853 4.556781 7.929281 5.847846 6.897402 6.967423 9.852466 3.430899 10.376258 3.931456 10.744787 2.169395 11.714534 3.438116 12.034850 1.095636 12.488665 2.182848 8.750920 5.932572 7.806561 6.680437 7.630811 6.247552 9.856645 5.023655 10.524151 2.522437 12.238647 4.347226 12.782075 0.000000 6.488162 8.616034 5.332839 9.431913 6.207525 8.844241 7.683379 7.579305 3.915465 10.757926 3.449694 11.449915 3.445232 11.525245 2.180739 12.807524 2.183295 12.869318 1.095036 13.471593 6.013459 9.673697 7.569423 8.069267 7.724566 7.925764 4.353251 11.037189 4.363026 11.156088 2.512758 13.425954 2.517785 13.532139 0.000000 8.281207 6.490132 9.318970 5.333797 8.491761 6.223004 7.602024 7.250668 10.681349 3.918777 11.255267 3.451102 11.597559 3.445029 12.658294 2.180692 12.958098 2.183920 13.453975 1.095066 9.130931 6.023216 8.300455 7.657375 7.647205 6.757070 10.716762 4.351573 11.322741 4.363050 13.204678 2.512557 13.712549 2.518872 14.535316 0.000000 C16H16O4 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 0 256.16879999999986 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,8,7,9,10,5,6,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:36OOOOCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s1s6;s2s5;s3;s4;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2082317 0.1203384 0.1188720 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= 11628 NPrTT= 59808 LenC2= 9662 LenP2D= 30768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.89D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 218 219 220 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -918.722593830830 -918.790653298734 -0.068059467903 -918.949867369688 -0.159214070954 -918.972522555855 -0.022655186167 -918.981777690486 -0.009255134631 -918.982891269110 -0.001113578624 -918.982926550984 -0.000035281873 -918.982933849731 -0.000007298747 -918.982796056551 0.000137793180 -918.982796352752 -0.000000296201 -918.982796418336 -0.000000065585 -918.982796595335 -0.000000176999 -918.982796602363 -0.000000007028 -918.982796602797 -0.000000000434 -918.982796602894 -0.000000000096 -918.982796602873 0.000000000021 -918.982796603 16 9.145404972953e+02 -5.048674149607e+03 1.763275368118e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605232. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 4.04D+02 9.77D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.21D+02 2.02D+00. 108 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 5.43D-01 6.97D-02. 108 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 1.20D-04 7.74D-04. 78 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 2.61D-08 1.92D-05. 6 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 3.23D-12 2.15D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.10D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 519 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.872 11.421 146.646 5.551 0.491 134.011 413.131 31.528 278.545 20.622 -0.446 262.259 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2522.400S 2018-01-20T15:36:00.000+01:00 -18.80239 -18.79790 -18.79053 -18.78221 -10.01821 -10.01556 -9.96786 -9.96677 -9.96532 -9.95657 -9.91015 -9.90973 -9.90965 -9.90932 -9.90716 -9.90641 -9.90616 -9.90534 -9.90410 -9.90358 -1.00584 -0.99015 -0.94716 -0.93082 -0.77826 -0.77547 -0.72861 -0.68817 -0.67928 -0.67855 -0.66532 -0.64507 -0.61556 -0.56941 -0.55266 -0.54930 -0.54093 -0.51894 -0.49760 -0.49158 -0.47246 -0.46500 -0.44638 -0.44473 -0.42734 -0.41717 -0.40964 -0.40306 -0.39591 -0.38970 -0.38045 -0.37654 -0.37624 -0.37411 -0.34580 -0.34486 -0.33360 -0.32792 -0.32272 -0.31835 -0.31097 -0.30163 -0.29267 -0.28899 -0.28653 -0.27042 -0.24852 -0.22942 -0.22828 -0.21999 -0.20260 -0.20064 -0.04011 -0.03988 -0.03184 -0.03033 0.01777 0.04086 0.06054 0.08325 0.08954 0.09583 0.10045 0.10181 0.10960 0.11121 0.11772 0.12579 0.12934 0.13308 0.13575 0.14098 0.14175 0.15206 0.15596 0.15847 0.16261 0.16544 0.17460 0.18233 0.18808 0.18968 0.20037 0.21095 0.21788 0.22259 0.23257 0.24461 0.26126 0.26157 0.26855 0.27306 0.27444 0.27678 0.28819 0.29711 0.30055 0.31501 0.32233 0.32582 0.33081 0.33468 0.34068 0.34362 0.34982 0.35741 0.36163 0.36437 0.36497 0.37145 0.37410 0.38243 0.38404 0.39723 0.40135 0.40278 0.40832 0.40954 0.41332 0.41795 0.42505 0.43316 0.43666 0.44447 0.44659 0.45897 0.47127 0.47656 0.48392 0.48478 0.49652 0.52417 0.53679 0.59301 0.59933 0.60320 0.61306 0.62235 0.62584 0.63400 0.65071 0.65357 0.65779 0.68672 0.70079 0.71342 0.72298 0.80489 0.81520 0.83554 0.84366 0.85949 0.87699 0.89980 0.90686 0.90801 0.91187 0.92435 0.93566 0.94135 0.95417 0.96612 0.97862 0.98795 0.99555 1.00951 1.03214 1.03802 1.04627 1.06672 1.09525 1.10289 1.11701 1.12511 1.15316 1.16879 1.17477 1.18608 1.20606 1.24940 1.27418 1.29656 1.31484 1.32236 1.33687 1.45318 1.48591 1.50028 1.64508 1.74033 1.79908 1.90014 22.27675 22.28107 22.41219 22.49155 22.52465 22.52749 22.55286 22.55365 22.57996 22.61334 22.62922 22.62949 22.66970 22.67112 22.76748 22.76970 41.49434 41.51970 41.56288 41.59338 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 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.229713 -0.246432 -0.267247 -0.268680 0.000503 -0.043230 -0.351616 -0.344421 0.351855 0.364912 -0.328458 -0.339504 -0.380222 -0.384854 -0.220074 -0.219660 -0.196492 -0.195787 -0.253041 -0.255111 0.207861 0.236623 0.195826 0.248832 0.238321 0.246982 0.274485 0.286441 0.252748 0.254341 0.224611 0.225149 0.228925 0.228843 0.228603 0.228681 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C C C C C C C C C -0.229713 -0.246432 -0.267247 -0.268680 0.208365 0.193393 0.093042 0.140883 0.351855 0.364912 -0.053972 -0.053064 -0.127473 -0.130513 0.004537 0.005489 0.032433 0.033056 -0.024438 -0.026430 0.00000 -5.30151575e-02 6.33240209e-01 -5.69841998e-01 2.68872301e+02 1.14205074e+01 1.46646256e+02 5.55077298e+00 4.90598250e-01 1.34010686e+02 -14.6735 -3.1608 -0.0008 -0.0006 -0.0005 2.9528 21.6191 32.3252 36.2783 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3522 32.2096 36.2457 50.5714 68.3240 98.9709 124.2632 185.9362 190.8936 238.6196 247.0781 274.0191 301.9609 323.7923 347.4347 409.3294 410.6136 431.4271 479.3227 496.2768 501.9123 508.7525 568.3005 579.5693 586.3031 612.9134 614.7612 690.8899 692.6092 704.9664 758.0969 760.4861 772.3341 787.8979 804.0412 829.1358 832.7659 864.5216 876.0036 898.6131 902.8462 932.3564 961.5419 964.8646 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1.2290 1.3341 2.1730 2.6358 1.2121 1.1284 1.2396 1.4017 1.3203 1.3494 1.2004 1.1721 1.4890 1.2867 8.0789 6.3882 1.0873 2.3022 2.3085 1.0959 2.2516 2.2355 6.4153 6.5077 6.4056 6.3526 1.0837 1.0684 1.0860 1.0606 1.0954 1.1059 1.0850 1.0850 1.0896 1.0896 1.0938 1.0939 1.0960 1.0962 1.0991 1.0986 0.0015 0.0033 0.0031 0.0062 0.0153 0.0347 0.0498 0.0934 0.0885 0.1630 0.1594 0.2125 0.2311 0.1873 0.2929 0.2885 0.2928 0.8982 0.4315 0.5473 0.4869 0.5929 1.1677 1.1641 1.2019 1.4393 1.4265 0.6114 0.6236 1.4577 0.5463 0.5415 1.2961 2.2830 1.4114 0.5143 0.5199 2.0577 1.9599 0.6827 0.7060 2.5191 0.7512 0.7558 0.8763 1.2511 1.3808 1.6003 4.7732 1.5076 1.2842 1.5183 1.4738 1.9020 1.3413 1.0950 1.6019 1.9062 0.9107 0.8959 0.9996 1.0907 1.8364 2.2556 1.0624 1.0217 1.2200 1.4212 1.3428 1.3831 1.2394 1.2218 1.6330 1.4218 9.1431 7.2578 1.3243 2.8268 2.8356 1.3550 2.8862 2.8739 9.5982 9.7659 9.7771 9.7071 5.4582 5.5179 5.8393 5.7487 6.2331 6.3625 6.2609 6.2628 6.3273 6.3282 6.4262 6.4289 6.4859 6.4895 6.5322 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