Gaussian 09 GINC-KIMIK2075 CBGUSER 000229676 EM64L-G09RevD.01 5-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 208.17059999999992 0 1 AuxInfo=1/0/N:10,11,17,8,9,7,14,15,12,13,4,5,16,6,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3/rA:43OCCCCC3CCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s2;s3;s2;s3;s3;s5;s5;s6;s6;s12;s13;s14s15;s16;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1470.inp" -scrdir="/scratch/" chk=000229676.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229676 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 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 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 2 36 4 5 7 4 6 8 9 18 19 10 11 20 12 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 14 37 15 38 16 39 16 40 17 41 42 43 1.4558 0.9707 1.538 1.5675 1.5283 1.5537 1.5301 1.548 1.5369 1.1134 1.1082 1.5314 1.5307 1.1192 1.4061 1.402 1.0923 1.0975 1.1013 1.0938 1.0956 1.0944 1.0991 1.0988 1.092 1.0997 1.0942 1.0948 1.0964 1.096 1.0955 1.3944 1.0905 1.3974 1.0894 1.404 1.0875 1.4019 1.0878 1.4947 1.0978 1.1001 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 2 1 1 1 4 4 5 4 4 4 6 6 8 2 2 2 3 3 18 2 2 2 10 10 11 3 3 12 2 2 2 21 21 22 3 3 3 24 24 25 3 3 3 27 27 28 5 5 5 30 30 31 5 5 5 33 33 34 6 6 14 6 6 15 12 12 16 13 13 16 14 14 15 16 16 16 41 41 42 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 36 4 5 7 5 7 7 6 8 9 8 9 9 3 18 19 18 19 19 10 11 20 11 20 20 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 14 37 37 15 38 38 16 39 39 16 40 40 15 17 17 41 42 43 42 43 43 111.3786 103.0534 106.6797 108.0951 112.2835 115.5615 110.4458 111.6335 107.9806 109.29 106.5002 112.6374 108.6197 118.1759 106.4956 108.7776 107.5286 109.3564 105.7921 111.2254 111.7586 106.8902 110.9526 107.6672 108.1249 119.805 121.98 118.1701 112.7607 111.5279 110.3228 107.7076 107.7251 106.519 111.928 110.8858 111.3922 107.201 107.842 107.3708 111.2061 110.5764 112.5262 105.3321 108.8796 108.0175 110.6286 111.317 112.1326 107.9384 107.2074 107.4111 111.7466 110.9487 111.7478 107.2501 107.4868 107.4266 121.1808 119.6041 119.2149 120.9631 120.4201 118.6163 120.2506 119.7759 119.973 120.4734 119.5394 119.9868 118.9543 120.4728 120.5667 112.2774 110.598 112.2885 107.1849 106.9974 107.2048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 1 1 1 5 5 5 7 7 7 1 1 1 4 4 4 7 7 7 1 1 1 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 4 4 8 8 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 2 2 2 11 11 11 20 20 20 2 2 2 10 10 10 20 20 20 3 3 13 13 3 3 12 12 6 6 37 37 6 6 38 38 12 12 39 39 13 13 40 40 14 14 14 15 15 15 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 4 5 7 3 18 19 3 18 19 3 18 19 10 11 20 10 11 20 10 11 20 21 22 23 21 22 23 21 22 23 2 18 19 2 18 19 2 18 19 12 13 12 13 12 13 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 14 37 14 37 15 38 15 38 16 39 16 39 16 40 16 40 15 17 15 17 14 17 14 17 41 42 43 41 42 43 176.0818 -65.5059 53.2804 -80.2958 40.6988 154.3062 165.2841 -73.7213 39.8861 37.3703 158.3649 -88.0277 -54.6827 -179.298 62.5868 57.502 -67.1133 174.7715 -171.9241 63.4606 -54.6545 -71.365 167.2971 49.13 173.8209 52.483 -65.6841 44.999 -76.3388 165.494 -73.107 166.43 52.008 170.1529 49.6899 -64.7321 52.1682 -68.2948 177.2832 -43.0031 139.4805 74.6315 -102.8849 -166.4003 16.0833 57.3291 176.9868 -63.4966 -62.6961 56.9616 176.4782 175.7431 -64.5991 54.9174 -69.2943 47.3596 168.2483 55.3973 172.0512 -67.0601 173.1221 -70.2239 50.6647 44.6331 164.6438 -74.9939 169.7011 -70.2882 50.0741 -72.1627 47.848 168.2103 58.8492 178.4907 -61.6432 -65.9181 53.7235 173.5895 176.2238 -64.1347 55.7314 -178.5552 1.5625 -0.9449 179.1728 178.5082 -1.2421 0.9528 -178.7974 0.3133 -179.9526 -179.8039 -0.0698 -0.3332 179.8855 179.4215 -0.3599 0.3279 179.4287 -179.4056 -0.3049 -0.3187 -179.4186 179.4616 0.3618 151.006 -89.3202 30.3863 -29.9079 89.7659 -150.5276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 258 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 43 43 43 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= 11935 NPrTT= 59088 LenC2= 11118 LenP2D= 36145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.20D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00232 0.00280 0.00352 0.00359 0.00431 0.00435 0.00649 0.00746 0.00872 0.00929 0.01542 0.01595 0.02056 0.02065 0.02089 0.02098 0.02108 0.02117 0.02131 0.03174 0.03238 0.04212 0.04531 0.04895 0.04966 0.04980 0.05292 0.05367 0.05393 0.05440 0.05483 0.05531 0.05603 0.05611 0.05648 0.05668 0.05744 0.06269 0.07152 0.07182 0.07248 0.07758 0.09768 0.13363 0.15158 0.15366 0.15770 0.15819 0.15871 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16020 0.16039 0.16055 0.16104 0.16122 0.16208 0.16687 0.17566 0.17966 0.18711 0.19979 0.22002 0.22984 0.23951 0.24977 0.25025 0.26459 0.27438 0.27847 0.28407 0.28962 0.29320 0.29481 0.29652 0.30262 0.31656 0.32262 0.32741 0.32859 0.33308 0.33655 0.33728 0.33745 0.33833 0.33916 0.33932 0.33966 0.34026 0.34117 0.34166 0.34226 0.34291 0.34314 0.34373 0.34420 0.34546 0.34613 0.34791 0.34936 0.35027 0.35090 0.36200 0.41253 0.41565 0.41770 0.44787 0.45178 0.45621 0.46363 0.52710 RFO step: Lambda=-9.85585106D-08. 1 2 0.00117247 0.00000057 0.00000030 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 A77 A78 A79 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 2.83277 1.87582 2.93248 2.97909 2.91858 2.97009 2.92668 2.95768 2.92983 2.09115 2.09201 2.92407 2.92611 2.10710 2.68680 2.67901 2.09555 2.08348 2.08140 2.08934 2.08856 2.09083 2.08246 2.08549 2.09129 2.08628 2.09010 2.08946 2.09055 2.08963 2.08619 2.66508 2.07310 2.67102 2.06836 2.68141 2.07408 2.67608 2.07424 2.87145 2.08717 2.09330 2.08732 1.87864 1.82737 1.86814 1.88728 1.94068 2.00958 1.92240 1.96445 1.85061 1.93550 1.86866 1.96595 1.87105 2.11984 1.85024 1.87993 1.85768 1.88549 1.85481 1.97030 1.98692 1.82727 1.92985 1.87372 1.86616 2.10314 2.14015 2.03920 1.92035 1.96016 1.92917 1.88728 1.89086 1.87391 1.94956 1.92786 1.92553 1.88121 1.88748 1.89041 1.96488 1.91100 1.93432 1.85734 1.90482 1.88850 1.93531 1.92520 1.94401 1.89358 1.89031 1.87350 1.94476 1.91918 1.95878 1.87214 1.88509 1.88063 2.12437 2.09150 2.06731 2.12139 2.09178 2.06998 2.11515 2.08486 2.08318 2.11853 2.08229 2.08237 2.04770 2.11667 2.11861 1.94597 1.93965 1.94691 1.87160 1.88487 1.87124 3.13549 -1.08615 0.98460 -1.29750 0.82092 2.80069 2.97417 -1.19060 0.78917 0.77231 2.89073 -1.41269 -1.04078 3.02360 0.99173 0.94533 -1.27347 2.97785 -3.08860 0.97578 -1.05609 -1.20403 2.97593 0.88360 3.04309 0.93986 -1.15247 0.83188 -1.27135 2.91951 -1.23151 2.93683 0.95094 3.01413 0.89928 -1.08661 0.98873 -1.12612 -3.11201 -0.89887 2.28404 1.12789 -1.97238 -3.10282 0.08009 1.01755 3.11119 -1.08245 -1.08343 1.01022 3.09976 3.08610 -1.10344 0.98610 -1.16356 0.89868 2.98066 1.05585 3.11810 -1.08311 3.10691 -1.11403 0.96795 0.80907 2.90716 -1.29745 3.05772 -1.12737 0.95120 -1.19567 0.90242 2.98100 1.09604 -3.11370 -1.02060 -1.14360 0.92984 3.02294 3.10510 -1.10465 0.98845 -3.11147 0.03469 -0.00888 3.13728 3.10804 -0.04175 0.00635 3.13974 0.00853 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0.00001 0.00008 -0.00002 0.00010 0.00000 0.00159 0.00164 0.00163 0.00169 0.00174 0.00173 -0.00018 0.00001 0.00014 0.00016 -0.00002 -0.00005 0.00009 0.00012 -0.00004 0.00001 -0.00002 -0.00002 0.00005 0.00002 -0.00005 0.00005 0.00000 -0.00006 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00008 0.00005 0.00000 -0.00002 -0.00001 0.00003 0.00002 -0.00005 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00004 -0.00008 0.00002 0.00012 0.00005 0.00007 0.00000 -0.00014 0.00013 -0.00012 0.00004 -0.00007 -0.00004 0.00021 -0.00010 -0.00005 -0.00009 0.00024 -0.00006 -0.00009 -0.00006 0.00005 0.00008 -0.00004 -0.00004 -0.00007 0.00004 0.00008 0.00003 -0.00008 -0.00001 -0.00007 0.00005 0.00011 -0.00002 -0.00003 -0.00004 -0.00001 -0.00007 0.00001 0.00019 -0.00017 0.00006 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00005 0.00007 -0.00004 0.00002 -0.00003 0.00001 0.00006 -0.00007 0.00002 0.00004 -0.00006 0.00005 -0.00004 -0.00001 0.00002 -0.00002 0.00000 -0.00005 -0.00001 0.00007 -0.00002 0.00005 -0.00004 0.00001 0.00001 -0.00001 -0.00013 -0.00024 -0.00013 -0.00095 -0.00070 -0.00081 -0.00089 -0.00064 -0.00075 -0.00100 -0.00075 -0.00086 0.00032 0.00031 0.00016 0.00025 0.00024 0.00009 0.00031 0.00031 0.00016 -0.00004 -0.00006 -0.00013 0.00000 -0.00003 -0.00009 -0.00001 -0.00004 -0.00010 -0.00042 -0.00054 -0.00053 -0.00031 -0.00043 -0.00043 -0.00021 -0.00033 -0.00032 -0.00102 -0.00099 -0.00100 -0.00097 -0.00116 -0.00113 0.00051 0.00046 0.00052 0.00049 0.00045 0.00051 0.00048 0.00044 0.00049 -0.00095 -0.00077 -0.00073 -0.00079 -0.00060 -0.00057 -0.00096 -0.00078 -0.00075 0.00005 0.00004 0.00006 0.00023 0.00022 0.00024 0.00021 0.00020 0.00022 -0.00025 -0.00031 -0.00034 -0.00024 -0.00031 -0.00034 -0.00015 -0.00022 -0.00025 0.00020 0.00024 0.00017 0.00021 -0.00016 -0.00032 -0.00013 -0.00030 -0.00009 -0.00006 -0.00013 -0.00010 0.00001 0.00000 0.00017 0.00016 -0.00003 0.00004 -0.00006 0.00001 0.00008 0.00000 0.00009 0.00002 0.00109 0.00113 0.00112 0.00116 0.00120 0.00119 2.83259 1.87582 2.93262 2.97925 2.91856 2.97004 2.92677 2.95780 2.92980 2.09116 2.09198 2.92405 2.92616 2.10712 2.68675 2.67906 2.09555 2.08342 2.08138 2.08933 2.08855 2.09085 2.08248 2.08541 2.09134 2.08627 2.09009 2.08945 2.09058 2.08965 2.08614 2.66510 2.07311 2.67103 2.06835 2.68138 2.07409 2.67609 2.07425 2.87145 2.08716 2.09329 2.08733 1.87864 1.82736 1.86813 1.88724 1.94061 2.00961 1.92251 1.96450 1.85068 1.93549 1.86852 1.96608 1.87093 2.11988 1.85017 1.87990 1.85789 1.88539 1.85476 1.97021 1.98716 1.82722 1.92976 1.87366 1.86621 2.10322 2.14011 2.03915 1.92029 1.96020 1.92924 1.88731 1.89078 1.87390 1.94949 1.92791 1.92564 1.88118 1.88745 1.89037 1.96488 1.91093 1.93432 1.85753 1.90465 1.88857 1.93528 1.92519 1.94403 1.89359 1.89031 1.87351 1.94478 1.91913 1.95885 1.87210 1.88511 1.88060 2.12438 2.09157 2.06723 2.12141 2.09183 2.06992 2.11520 2.08482 2.08316 2.11854 2.08227 2.08237 2.04765 2.11666 2.11868 1.94595 1.93970 1.94687 1.87162 1.88488 1.87122 3.13535 -1.08638 0.98447 -1.29845 0.82022 2.79988 2.97328 -1.19124 0.78843 0.77131 2.88998 -1.41354 -1.04047 3.02391 0.99189 0.94558 -1.27323 2.97794 -3.08829 0.97609 -1.05593 -1.20407 2.97587 0.88347 3.04308 0.93983 -1.15257 0.83186 -1.27139 2.91940 -1.23193 2.93629 0.95040 3.01381 0.89884 -1.08704 0.98852 -1.12645 -3.11233 -0.89989 2.28306 1.12689 -1.97335 -3.10398 0.07897 1.01806 3.11166 -1.08193 -1.08294 1.01066 3.10027 3.08658 -1.10301 0.98660 -1.16452 0.89791 2.97993 1.05507 3.11750 -1.08368 3.10595 -1.11481 0.96721 0.80912 2.90720 -1.29739 3.05795 -1.12715 0.95144 -1.19547 0.90262 2.98121 1.09580 -3.11401 -1.02095 -1.14385 0.92953 3.02260 3.10494 -1.10487 0.98820 -3.11127 0.03492 -0.00871 3.13749 3.10788 -0.04207 0.00622 3.13945 0.00844 -3.13538 -3.13769 0.00167 -0.00341 3.13665 -3.13674 0.00332 -0.00511 3.11559 3.13871 -0.02377 0.00265 -3.11802 -3.13742 0.02510 2.65236 -1.54373 0.54349 -0.51098 1.57612 -2.61985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000013 0.004810 0.001172 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.024421e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 2 36 4 5 7 4 6 8 9 18 19 10 11 20 12 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 14 37 15 38 16 39 16 40 17 41 42 43 1.499 0.9926 1.5518 1.5765 1.5444 1.5717 1.5487 1.5651 1.5504 1.1066 1.107 1.5474 1.5484 1.115 1.4218 1.4177 1.1089 1.1025 1.1014 1.1056 1.1052 1.1064 1.102 1.1036 1.1067 1.104 1.106 1.1057 1.1063 1.1058 1.104 1.4103 1.097 1.4134 1.0945 1.4189 1.0976 1.4161 1.0976 1.5195 1.1045 1.1077 1.1046 -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 = 0.0001|-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 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 A77 A78 A79 2 1 1 1 4 4 5 4 4 4 6 6 8 2 2 2 3 3 18 2 2 2 10 10 11 3 3 12 2 2 2 21 21 22 3 3 3 24 24 25 3 3 3 27 27 28 5 5 5 30 30 31 5 5 5 33 33 34 6 6 14 6 6 15 12 12 16 13 13 16 14 14 15 16 16 16 41 41 42 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 36 4 5 7 5 7 7 6 8 9 8 9 9 3 18 19 18 19 19 10 11 20 11 20 20 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 14 37 37 15 38 38 16 39 39 16 40 40 15 17 17 41 42 43 42 43 43 107.638 104.7006 107.0366 108.1333 111.193 115.1407 110.1452 112.5549 106.0321 110.8959 107.0663 112.6404 107.2034 121.4576 106.0107 107.7122 106.4374 108.0308 106.2729 112.8898 113.8423 104.6951 110.5722 107.3564 106.923 120.501 122.6218 116.8374 110.0282 112.3086 110.533 108.1332 108.3383 107.3674 111.7018 110.4582 110.3246 107.7852 108.1447 108.3124 112.5794 109.4923 110.8281 106.4176 109.1382 108.2034 110.8852 110.3056 111.3835 108.4942 108.3068 107.3435 111.4265 109.9611 112.2299 107.2656 108.0075 107.7521 121.7173 119.8343 118.4479 121.5469 119.8504 118.6011 121.189 119.4537 119.3572 121.3827 119.3065 119.3108 117.3246 121.2765 121.3877 111.4956 111.1337 111.5499 107.2349 107.9953 107.2139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 36 1 1 1 5 5 5 7 7 7 1 1 1 4 4 4 7 7 7 1 1 1 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 4 4 8 8 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 2 2 2 11 11 11 20 20 20 2 2 2 10 10 10 20 20 20 3 3 13 13 3 3 12 12 6 6 37 37 6 6 38 38 12 12 39 39 13 13 40 40 14 14 14 15 15 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 4 5 7 3 18 19 3 18 19 3 18 19 10 11 20 10 11 20 10 11 20 21 22 23 21 22 23 21 22 23 2 18 19 2 18 19 2 18 19 12 13 12 13 12 13 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 14 37 14 37 15 38 15 38 16 39 16 39 16 40 16 40 15 17 15 17 14 17 14 17 41 42 43 41 42 179.6501 -62.2316 56.4137 -74.3411 47.0352 160.4679 170.4072 -68.2164 45.2162 44.2501 165.6264 -80.9409 -59.6326 173.2394 56.822 54.1635 -72.9646 170.6181 -176.964 55.908 -60.5094 -68.9858 170.5082 50.6265 174.3559 53.85 -66.0318 47.6631 -72.8428 167.2754 -70.5602 168.2679 54.4847 172.6967 51.5247 -62.2584 56.65 -64.5219 -178.3051 -51.5016 130.8661 64.6233 -113.0089 -177.7786 4.5891 58.3011 178.2583 -62.0197 -62.076 57.8811 177.6032 176.8203 -63.2225 56.4995 -66.6673 51.4905 170.7793 60.496 178.6538 -62.0574 178.013 -63.8292 55.4596 46.3561 166.5682 -74.3382 175.1942 -64.5937 54.5 -68.5071 51.705 170.7987 62.7986 -178.4019 -58.4763 -65.5236 53.2759 173.2014 177.9088 -63.2916 56.6339 -178.2741 1.9875 -0.509 179.7526 178.0774 -2.3922 0.3637 179.8941 0.489 -179.6406 -179.7691 0.1013 -0.1959 179.7172 -179.7319 0.1811 -0.2907 178.508 179.8387 -1.3625 0.1474 -178.6499 -179.7657 1.437 151.9068 -88.5137 31.0754 -29.3434 90.2361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:10,11,17,8,9,7,14,15,12,13,4,5,16,6,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3/rA:43OCCCCC3CCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s2;s3;s2;s3;s3;s5;s5;s6;s6;s12;s13;s14s15;s16;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.455826 0.000000 3.161444 2.652591 0.000000 2.344428 1.538013 1.553726 0.000000 2.426181 1.567475 4.004535 2.578906 0.000000 4.146920 3.290740 1.530096 2.551110 4.544488 0.000000 2.416019 1.528276 3.060470 2.594129 2.542878 3.038906 0.000000 4.349175 3.942764 1.548034 2.509069 5.077341 2.466390 4.567191 0.000000 2.878056 3.049748 1.536921 2.520696 4.575190 2.552176 3.305923 2.505559 0.000000 2.851546 2.557417 4.562675 3.032787 1.531430 5.444816 3.897377 5.291796 5.092888 0.000000 3.800954 2.564923 4.454939 3.140185 1.530691 4.592166 3.061813 5.406498 5.389951 2.522857 0.000000 4.885040 3.704826 2.541110 2.974462 4.561150 1.406136 3.468859 3.139073 3.849813 5.501261 4.140501 0.000000 4.873789 4.226262 2.564994 3.769381 5.586833 1.402024 3.572209 3.429471 2.896247 6.605931 5.699120 2.409208 0.000000 6.058393 4.835851 3.833640 4.321079 5.583875 2.439645 4.265279 4.382494 4.982207 6.664621 4.936043 1.394402 2.790360 0.000000 6.050340 5.247875 3.850039 4.904762 6.452059 2.436093 4.349770 4.596374 4.286731 7.605952 6.304814 2.785193 1.397447 2.417020 0.000000 6.575022 5.515631 4.359327 5.140090 6.460247 2.829729 4.660241 4.999245 5.170040 7.642143 5.982135 2.426506 2.430049 1.403954 1.401879 0.000000 7.968427 6.876188 5.853902 6.589448 7.707044 4.324432 5.901723 6.435607 6.623839 8.950630 7.076407 3.797219 3.801049 2.516689 2.516082 1.494722 0.000000 2.370782 2.139521 2.166959 1.113384 2.893193 3.479070 3.477758 2.622012 2.799446 2.766419 3.692928 3.957923 4.655418 5.337251 5.875965 6.172292 7.635760 0.000000 3.276875 2.165822 2.187111 1.108169 2.657959 2.731518 3.070129 2.775178 3.482273 3.095362 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0.18231 0.21151 0.24930 0.50951 0.25146 0.51759 0.29625 0.51446 0.30087 0.51730 0.27372 0.51182 0.23509 0.51246 0.25486 0.51750 0.26090 0.51481 0.25811 0.51602 0.26584 0.51616 0.26824 0.51131 0.24155 0.51909 0.28554 0.50922 0.24387 0.51587 0.27452 0.51693 0.26225 0.51614 0.27573 0.51425 0.26977 0.51670 0.24925 0.49966 0.17497 0.52178 0.25655 0.52118 0.22894 0.52128 0.24354 0.52115 0.24684 0.51328 0.26202 0.51031 0.25495 0.51340 0.26243 0.1439 -1.5264 -0.3552 1.5738 -102.8756 -106.5386 -102.0302 1.7839 0.5226 -0.2613 0.9392 -2.7238 1.7846 1.7839 0.5226 -0.2613 62.0514 3.1577 -23.7766 18.5768 -23.0628 -22.9289 5.1289 -3.5989 -1.0602 -13.0137 -4142.6658 -1452.7085 -738.5012 86.1772 -19.8491 80.7761 69.5321 -7.8979 67.5169 -936.4266 -783.4429 -373.9591 25.0945 -15.0778 32.5192 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 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:10,11,17,8,9,7,14,15,12,13,4,5,16,6,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3/rA:43OCCCCC3CCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s2;s3;s2;s3;s3;s5;s5;s6;s6;s12;s13;s14s15;s16;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.499036 0.000000 3.228990 2.724699 0.000000 2.415749 1.551804 1.571703 0.000000 2.473278 1.576469 4.061906 2.581110 0.000000 4.182837 3.375175 1.548732 2.595409 4.678203 0.000000 2.464453 1.544447 3.199484 2.613395 2.558837 3.151864 0.000000 4.451060 3.985307 1.565139 2.505725 5.056784 2.504197 4.675027 0.000000 2.997627 3.217689 1.550402 2.571429 4.706151 2.578943 3.638298 2.507750 0.000000 2.978577 2.603300 4.574861 3.035498 1.547351 5.539425 3.950681 5.204347 5.143756 0.000000 3.881953 2.618462 4.630633 3.245739 1.548431 4.866238 3.046710 5.493897 5.623781 2.544752 0.000000 5.041402 3.893734 2.579791 3.106321 4.840285 1.421795 3.608378 3.101552 3.907985 5.740814 4.571834 0.000000 4.796465 4.241400 2.603001 3.781878 5.664657 1.417672 3.632691 3.570261 2.921310 6.654529 5.925948 2.418937 0.000000 6.194229 5.021213 3.888254 4.454143 5.896419 2.473618 4.387479 4.386486 5.050585 6.943751 5.413949 1.410299 2.804035 0.000000 5.999155 5.298116 3.904580 4.951262 6.593283 2.470703 4.409858 4.729982 4.332921 7.719735 6.600722 2.799809 1.413444 2.421476 0.000000 6.639151 5.659466 4.440716 5.256488 6.722678 2.892616 4.768496 5.093667 5.253333 7.875884 6.402418 2.464742 2.467370 1.418940 1.416123 0.000000 8.055862 7.051074 5.959721 6.735597 8.021033 4.411948 6.028319 6.549925 6.730770 9.239587 7.549083 3.861017 3.864305 2.561453 2.560418 1.519506 0.000000 2.477416 2.140070 2.163118 1.106588 2.832216 3.505660 3.504763 2.602208 2.800855 2.695792 3.727197 4.063774 4.661048 5.452196 5.913173 6.275218 7.768839 0.000000 3.353373 2.163085 2.184700 1.107043 2.670777 2.774282 3.013030 2.720912 3.513120 3.123389 2.789357 2.738788 4.124212 4.049811 5.092439 5.094265 6.503597 1.771052 0.000000 2.609363 2.149504 4.856427 3.491973 1.115029 5.398823 2.728360 5.994685 5.267884 2.160318 2.155476 5.646946 6.200831 6.594576 7.078063 7.280718 8.514677 3.737571 3.720878 0.000000 2.786797 2.188179 4.270249 3.556177 2.699233 4.232947 1.108916 5.747803 4.543156 4.159015 3.196330 4.626859 4.569568 5.264346 5.216644 5.558717 6.682577 4.315815 3.931224 2.408780 0.000000 3.440748 2.212157 3.365533 2.863466 2.935942 2.913882 1.102529 4.705623 4.162492 4.367411 2.847239 2.947294 3.484765 3.542659 4.003128 4.055110 5.242616 3.895060 2.876565 3.277267 1.790610 0.000000 2.641244 2.189014 2.974082 2.927189 3.514511 2.801357 1.101431 4.533350 3.071377 4.766648 4.116166 3.599092 2.904367 4.309552 3.750437 4.402363 5.682277 3.805313 3.529850 3.662505 1.792041 1.775862 0.000000 5.012238 4.262522 2.225275 2.739526 5.086353 2.778554 4.940139 1.105631 3.493436 5.211759 5.231194 2.830284 4.020981 4.074800 4.976795 5.029217 6.414019 2.912093 2.488327 6.116853 6.011280 4.756934 4.986138 0.000000 5.251338 4.877980 2.209163 3.488802 6.066613 2.724457 5.365876 1.105219 2.773436 6.284364 6.483553 3.399900 3.440204 4.470925 4.500942 4.962888 6.343767 3.646073 3.729469 6.959883 6.454164 5.364238 5.036887 1.786177 0.000000 4.395157 4.195419 2.208348 2.751144 5.142947 3.480951 5.164580 1.106421 2.715167 4.981027 5.774691 4.133813 4.499273 5.460481 5.743046 6.177508 7.645733 2.376356 3.107925 6.068973 6.166567 5.361496 5.075936 1.791228 1.792792 0.000000 2.585775 2.992437 2.220395 2.903367 4.539590 2.872160 3.100764 3.499679 1.101991 5.193969 5.531982 4.216934 2.907725 5.222326 4.236785 5.261218 6.681523 3.289226 3.898365 4.888811 3.852457 3.797664 2.351670 4.390427 3.786339 3.757191 0.000000 2.823843 3.379323 2.182552 2.735440 4.692409 3.524643 4.169751 2.759978 1.103596 4.813603 5.795772 4.741738 4.017311 5.985286 5.430446 6.303626 7.796431 2.516611 3.747955 5.244749 4.977202 4.816981 3.770526 3.762583 3.168219 2.504730 1.766286 0.000000 4.073025 4.286199 2.201950 3.535042 5.787433 2.859962 4.540269 2.710037 1.106662 6.216573 6.624554 4.219771 2.850801 5.213386 4.182556 5.228022 6.636739 3.754135 4.355813 6.356919 5.456489 4.959855 3.830256 3.757748 2.513294 2.988580 1.799646 1.790440 0.000000 2.551321 2.762040 4.572350 3.188962 2.197985 5.732667 4.202612 5.204091 4.819056 1.104010 3.510129 6.180602 6.748866 7.449944 7.931035 8.269704 9.690987 2.606033 3.603318 2.561491 4.404407 4.835420 4.832882 5.418540 6.236014 4.816319 4.849703 4.298684 5.882016 0.000000 3.884877 3.548183 5.661829 4.107078 2.192129 6.555991 4.734815 6.264467 6.236046 1.106035 2.830944 6.649624 7.666444 7.782030 8.670657 8.750454 10.056595 3.786161 4.073803 2.442372 4.747611 5.099038 5.634401 6.194771 7.354395 6.022872 6.233843 5.886780 7.314901 1.793550 0.000000 3.563559 2.989049 4.338889 2.849937 2.205555 5.341933 4.381826 4.660457 5.120381 1.105695 2.766074 5.412289 6.593565 6.663831 7.657591 7.718104 9.093575 2.382919 2.688180 3.093319 4.807922 4.619714 5.153156 4.509974 5.764246 4.399205 5.391807 4.788436 6.120892 1.791160 1.781850 0.000000 4.286099 2.913622 4.270126 2.976417 2.207490 4.475556 3.452608 4.880807 5.484716 2.855589 1.106274 3.982467 5.684012 4.875199 6.344622 6.024612 7.189476 3.463079 2.190570 3.095065 3.895347 3.058719 4.411726 4.439861 5.866946 5.211857 5.593824 5.687160 6.408301 3.836792 3.283508 2.630450 0.000000 4.656723 3.567278 5.667641 4.217213 2.188483 5.958844 4.046805 6.435135 6.633432 2.734482 1.105787 5.600515 7.030540 6.389319 7.677243 7.415512 8.495064 4.526782 3.731400 2.507251 4.005902 3.881462 5.136057 6.111377 7.459062 6.624274 6.541153 6.709982 7.656879 3.780010 2.569230 3.000566 1.781225 0.000000 4.207190 2.891354 4.849757 3.685467 2.215807 4.764155 2.716933 5.880080 5.821519 3.518824 1.103965 4.394242 5.644801 4.997950 6.129596 5.864731 6.889658 4.393213 3.274438 2.496049 2.720324 2.287301 3.784395 5.643707 6.771724 6.321978 5.590200 6.168963 6.769023 4.379776 3.808566 3.821444 1.788207 1.784913 0.000000 0.992639 2.033267 4.118807 3.286270 2.636930 4.893127 2.591059 5.414655 3.821050 3.281074 4.047429 5.705364 5.365474 6.745883 6.463705 7.109734 8.451818 3.411991 4.120896 2.335255 2.496302 3.648126 2.823791 5.950495 6.191954 5.387503 3.199707 3.694431 4.850264 2.867697 3.981187 4.086691 4.671878 4.707861 4.250790 0.000000 5.082013 3.816430 2.780382 2.876336 4.475152 2.185622 3.860943 3.010578 4.292038 5.199166 4.046910 1.097039 3.422412 2.160194 3.896507 3.444145 4.720915 3.713390 2.161034 5.406113 4.852484 3.185366 4.115747 2.414890 3.547448 3.919567 4.716209 4.931494 4.738148 5.753171 6.049766 4.720383 3.260715 4.991660 4.058157 5.788008 0.000000 4.635191 4.429893 2.820199 4.077641 5.962360 2.180013 3.897267 3.834644 2.516408 6.881461 6.470523 3.420820 1.094531 3.898217 2.162638 3.444328 4.722417 4.811908 4.662587 6.400843 4.749058 4.039454 2.965854 4.528210 3.621068 4.589376 2.343345 3.597671 2.255618 6.803285 7.919461 6.909765 6.335778 7.570348 6.242258 5.168965 4.343529 0.000000 6.965765 5.673904 4.751095 5.114331 6.319138 3.458927 5.081624 5.094377 6.028834 7.336111 5.582535 2.171594 3.901486 1.097555 3.420783 2.178308 2.767253 6.080591 4.506593 7.041100 5.881280 4.114337 5.173866 4.575697 5.232241 6.139996 6.232777 6.905619 6.233311 7.965809 8.080601 6.987752 4.954947 6.446233 5.142589 7.496211 2.472590 4.995742 0.000000 6.652365 6.107434 4.774846 5.875607 7.450052 3.455112 5.115348 5.617890 4.928295 8.612753 7.528777 3.897347 2.172891 3.421016 1.097642 2.175344 2.765990 6.807997 6.113177 7.835746 5.803711 4.810520 4.323591 5.962919 5.278483 6.585468 4.706696 6.028663 4.638284 8.757351 9.563402 8.619783 7.352598 8.600987 6.998609 7.036193 4.994122 2.474685 4.335303 0.000000 8.296609 7.409512 6.460763 7.261423 8.438086 4.930411 6.239096 7.205534 7.030334 9.734916 8.060669 4.617419 4.121430 3.435988 2.727027 2.181447 1.104481 8.310144 7.154994 8.813008 6.777899 5.551924 5.779178 7.199377 6.975008 8.276799 6.832504 8.122733 6.903561 10.128002 10.549573 9.696256 7.830464 9.013805 7.324055 8.599128 5.556461 4.801203 3.765535 2.521544 0.000000 8.808172 7.827637 6.421636 7.335729 8.836423 4.909639 6.922570 6.785499 7.189155 9.966116 8.372424 4.351221 4.363842 3.086304 3.097736 2.179380 1.107727 8.311509 7.080491 9.405355 7.651990 6.157968 6.538614 6.614909 6.430434 7.887362 7.264339 8.244637 6.957002 10.398702 10.816978 9.728502 7.911151 9.323447 7.789651 9.279784 5.164725 5.181720 3.191850 3.212443 1.780993 0.000000 8.393505 7.256766 6.454064 7.016220 8.037366 4.931719 6.214523 7.049187 7.375623 9.285278 7.366577 4.123697 4.616829 2.734528 3.429601 2.182187 1.104562 8.072000 6.641875 8.518027 6.788894 5.301910 6.048848 6.774456 6.969798 8.139972 7.315525 8.405958 7.406590 9.847320 10.015355 9.132888 7.001217 8.225480 6.643822 8.746792 4.807928 5.551188 2.535852 3.755382 1.787099 1.780818 0.000000 0.7360907 0.2776777 0.2467377 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= 219 219 219 219 219 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 11935 NPrTT= 59088 LenC2= 11054 LenP2D= 35740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.77D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 218 218 218 218 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -699.080307977142 -699.227094547260 -0.146786570118 -699.535512822642 -0.308418275381 -699.541979955540 -0.006467132899 -699.548202597850 -0.006222642310 -699.548853222547 -0.000650624697 -699.548882953288 -0.000029730741 -699.548887018166 -0.000004064878 -699.549420416929 -0.000533398763 -699.549421512160 -0.000001095232 -699.549421392337 0.000000119823 -699.549421603376 -0.000000211039 -699.549421612699 -0.000000009323 -699.549421613581 -0.000000000882 -699.549421613629 -0.000000000048 -699.549421613621 0.000000000008 -699.549421614 16 6.965596267222e+02 -4.239490707120e+03 1.536587647704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081705. IVT= 169152 IEndB= 169152 NGot= 402653184 MDV= 96116152 LenX= 96116152 LenY= 96066427 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.66159377e-02 -6.00535163e-01 -1.39746475e-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 39 40 41 42 43 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 1 1 1 1 1 1 1 1 1 1 -0.006645872 0.026009272 -0.002932452 -0.006107158 -0.009316882 -0.000963727 -0.002915836 0.001394100 -0.000006387 -0.003275117 0.001843132 0.010355864 0.002312691 0.000274212 0.000975389 -0.007021235 0.004519185 -0.000040603 0.013407984 -0.000397237 0.002976838 -0.000106645 0.002593595 0.000582337 -0.004450547 0.001619578 -0.004892939 -0.005093278 0.004639990 -0.001587025 0.000234781 -0.006709507 -0.000769252 -0.003303539 0.000658412 0.005720692 0.000814384 0.006298301 -0.005134022 -0.000237811 -0.001262292 0.002557481 0.001417113 0.001218353 -0.001808364 0.005208437 -0.005892523 -0.001334471 0.009312447 -0.006323576 0.000316491 0.002954829 -0.003031902 -0.001620672 -0.000441896 0.002761240 -0.002012728 0.003116185 0.002717440 0.001564728 -0.007794807 -0.005599264 -0.004923836 0.001919334 -0.002810144 0.000449939 0.000037583 -0.002770966 -0.000195856 0.000185476 -0.004444253 0.006671896 0.005879599 0.002552755 -0.001794731 -0.007085374 0.004355272 -0.000576425 0.001419744 0.002958115 -0.001945388 -0.001845186 0.001678505 0.001940251 0.007575129 0.005726021 -0.000135972 -0.001075626 0.001710935 -0.002080308 -0.005215301 -0.005602999 0.001596949 0.003064049 0.001689205 0.006615254 0.001357936 0.002554467 0.004849397 -0.004728178 -0.003805900 0.002338359 0.004278680 -0.003725773 -0.002453524 -0.005741422 -0.011518301 -0.013641931 -0.001203451 -0.001198681 0.002876908 -0.001453315 0.001906998 -0.002643066 0.001209447 -0.004844530 0.004047756 0.004821674 -0.000257018 -0.004109296 0.001755461 0.000465242 -0.004277651 0.004704282 0.001012028 0.002688203 -0.001245654 -0.003644605 0.002755894 0.026009272 0.004795362 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -699.560662718231 -699.560688600203 -0.000025881972 -699.560688686901 -0.000000086698 -699.560688762351 -0.000000075450 -699.560688810007 -0.000000047657 -699.560688813929 -0.000000003922 -699.560688814140 -0.000000000211 -699.560688814194 -0.000000000053 -699.560688814176 0.000000000017 -699.560688814 9 6.957134917253e+02 -4.192049960794e+03 1.513380932341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081705. IVT= 169152 IEndB= 169152 NGot= 402653184 MDV= 96116152 LenX= 96116152 LenY= 96066427 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 -18.744560 -9.949769 -9.911440 -9.906595 -9.901373 -9.900962 -9.895146 -9.893954 -9.893622 -9.891445 -9.887725 -9.884345 -9.881132 -9.875377 -9.874817 -9.873114 -9.864951 -0.911581 -0.773512 -0.738374 -0.719529 -0.680171 -0.664547 -0.658615 -0.618808 -0.608710 -0.604514 -0.601196 -0.548202 -0.533877 -0.527168 -0.497128 -0.474798 -0.443464 -0.420739 -0.408788 -0.401948 -0.397178 -0.388061 -0.377273 -0.374804 -0.369573 -0.365955 -0.362325 -0.355153 -0.346477 -0.335749 -0.331578 -0.330932 -0.328041 -0.313444 -0.311095 -0.306060 -0.300965 -0.297704 -0.294326 -0.291396 -0.282352 -0.273062 -0.270484 -0.261207 -0.250684 -0.216164 -0.206237 -0.198595 -0.030123 -0.024939 0.049793 0.073410 0.090541 0.091575 0.099580 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1.130047 1.144875 1.156361 1.164855 1.178103 1.184347 1.195562 1.218598 1.235096 1.244022 1.274401 1.285563 1.287093 1.323777 1.339636 1.366351 1.378030 1.432585 1.461555 1.509991 1.530983 1.768369 22.358111 22.485702 22.564657 22.590863 22.601983 22.624208 22.639856 22.648945 22.652001 22.673440 22.681101 22.689055 22.716903 22.732959 22.758156 22.807756 41.557439 29.117973 15.961752 15.959824 15.956418 15.954871 15.958967 15.954634 15.954597 15.954166 15.954118 15.956190 15.955906 15.956867 15.956096 15.954929 15.956718 15.955860 2.477332 1.449400 1.430741 1.419300 1.479039 1.574030 1.454715 1.336060 1.478972 1.350999 1.376219 1.428297 1.436400 1.437530 1.403071 1.369352 1.102588 1.233678 1.206742 1.066328 1.213638 1.206979 1.121081 1.070664 1.013915 0.948023 1.183830 1.169185 1.077251 1.124922 1.078982 1.054041 1.142298 1.227141 1.260883 1.239885 1.184580 1.136121 1.275833 1.218128 1.275524 1.504484 1.422210 1.433878 1.725053 1.133299 2.154935 1.329305 1.351025 1.442109 1.359354 1.108559 1.436204 1.557588 1.158854 1.086450 1.101330 1.269763 1.076237 1.151467 1.177007 1.035492 1.039011 1.117993 1.184435 1.249679 1.195257 1.180805 1.246314 1.246128 1.061251 1.152691 1.086291 0.981624 1.229529 1.088540 1.052923 1.316353 1.195125 0.966215 1.107455 1.408383 1.360132 1.346414 1.429448 1.321026 1.366331 1.337317 1.376856 1.453104 1.194707 1.320271 1.508878 1.572684 1.546524 1.606694 1.559144 1.581331 1.521347 1.423173 1.299060 1.337680 1.649225 1.627698 1.544472 1.721444 2.179212 1.684401 2.137182 2.032831 2.202163 2.443060 1.870629 2.202518 1.991825 1.979629 1.810014 2.301530 1.899378 1.936292 2.202891 2.138665 2.204293 1.825724 1.977445 2.212209 1.721557 1.887742 1.991014 1.902790 1.952863 1.918782 2.063558 2.516184 2.659098 2.900557 2.013144 2.202273 2.241326 2.300378 2.443348 2.171953 2.427356 2.758778 2.798621 2.759515 3.087859 2.953311 2.841898 3.046001 2.983914 2.997302 3.046187 3.062825 2.926489 2.890953 2.963999 2.826189 2.776115 2.755849 2.798508 2.730075 2.714670 2.700101 2.718112 2.755479 2.666173 2.811426 2.700614 2.688046 2.613808 2.742079 2.694620 2.739184 2.699534 2.759377 2.666735 2.609111 2.732213 2.763757 2.792244 2.959518 2.847905 3.002195 2.929791 3.245192 3.001329 5.075916 57.407893 57.419182 57.413330 57.409450 57.403090 57.402177 57.395131 57.397240 57.392375 57.392187 57.393402 57.383704 57.393842 57.397206 57.393952 57.382846 105.846828 6.957134917253D+02 PT4056.300S Fri Jan 5 06:14:44 2018 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 39 40 41 42 43 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 H H H H H H H H H H -0.467453 0.359656 0.179948 -0.525795 -0.084181 0.495601 -0.806848 -0.758283 -0.763074 -0.747398 -0.738075 -0.403182 -0.406660 -0.447547 -0.437598 0.463582 -0.825443 0.239026 0.186152 0.184668 0.208981 0.253086 0.232681 0.221605 0.227074 0.218139 0.215606 0.247138 0.195362 0.246910 0.209616 0.220827 0.208134 0.215975 0.234045 0.325367 0.221666 0.249886 0.235182 0.232012 0.224700 0.234739 0.224173 0.00000 -9.90096 -9.89515 -9.89395 -9.89362 -9.89145 -9.88773 -9.88435 -9.88113 -9.87538 -9.87482 -9.87311 -9.86495 -0.91158 -0.77351 -0.73837 -0.71953 -0.68017 -0.66455 -0.65861 -0.61881 -0.60871 -0.60451 -0.60120 -0.54820 -0.53388 -0.52717 -0.49713 -0.47480 -0.44346 -0.42074 -0.40879 -0.40195 -0.39718 -0.38806 -0.37727 -0.37480 -0.36957 -0.36596 -0.36233 -0.35515 -0.34648 -0.33575 -0.33158 -0.33093 -0.32804 -0.31344 -0.31109 -0.30606 -0.30097 -0.29770 -0.29433 -0.29140 -0.28235 -0.27306 -0.27048 -0.26121 -0.25068 -0.21616 -0.20624 -0.19860 -0.03012 -0.02494 0.04979 0.07341 0.09054 0.09158 0.09958 0.10278 0.10714 0.11001 0.11505 0.12098 0.12434 0.13129 0.13926 0.14233 0.14918 0.15133 0.15388 0.15782 0.15963 0.16578 0.16888 0.16960 0.17790 0.18113 0.18459 0.18557 0.18930 0.19522 0.20114 0.20664 0.21431 0.21890 0.22401 0.22742 0.23242 0.24109 0.24753 0.24992 0.25461 0.25624 0.26510 0.27684 0.28071 0.28429 0.29900 0.30063 0.31527 0.31986 0.32236 0.33443 0.33602 0.34236 0.34717 0.36091 0.37264 0.37687 0.38058 0.38441 0.39095 0.39209 0.39673 0.40919 0.42076 0.43260 0.44163 0.44337 0.44466 0.45400 0.46461 0.46751 0.47107 0.48324 0.49563 0.50193 0.51718 0.52917 0.53348 0.55055 0.55272 0.57975 0.58556 0.59595 0.60862 0.63700 0.64387 0.64513 0.68191 0.71181 0.71784 0.75481 0.75843 0.77930 0.79745 0.84422 0.87559 0.88615 0.89641 0.90524 0.93519 0.93707 0.96266 0.96573 0.98683 0.99301 1.00561 1.00911 1.03505 1.04176 1.04908 1.05357 1.06482 1.08289 1.09248 1.09633 1.10894 1.11225 1.13005 1.14487 1.15636 1.16486 1.17810 1.18435 1.19556 1.21860 1.23510 1.24402 1.27440 1.28556 1.28709 1.32378 1.33964 1.36635 1.37803 1.43258 1.46155 1.50999 1.53098 1.76837 22.35811 22.48570 22.56466 22.59086 22.60198 22.62421 22.63986 22.64895 22.65200 22.67344 22.68110 22.68906 22.71690 22.73296 22.75816 22.80776 41.55744 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 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 -18.74456 -9.94977 -9.91144 -9.90659 -9.90137 -9.90096 -9.89515 -9.89395 -9.89362 -9.89145 -9.88773 -9.88435 -9.88113 -9.87538 -9.87482 -9.87311 -9.86495 -0.91158 -0.77351 -0.73837 -0.71953 -0.68017 -0.66455 -0.65861 -0.61881 -0.60871 -0.60451 -0.60120 -0.54820 -0.53388 -0.52717 -0.49713 -0.47480 -0.44346 -0.42074 -0.40879 -0.40195 -0.39718 -0.38806 -0.37727 -0.37480 -0.36957 -0.36596 -0.36233 -0.35515 -0.34648 -0.33575 -0.33158 -0.33093 -0.32804 -0.31344 -0.31109 -0.30606 -0.30097 -0.29770 -0.29433 -0.29140 -0.28235 -0.27306 -0.27048 -0.26121 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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 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13238 0.85940 0.94333 0.94178 1.25424 1.12154 1.05164 0.46857 0.39973 0.29720 1.17457 0.81386 0.74236 0.50975 0.85519 0.82313 0.78984 -0.03752 0.02534 -0.00244 1.17439 0.81386 0.72073 0.55672 0.84535 0.85113 0.86481 0.05076 0.01121 -0.02040 1.17430 0.81404 0.72048 0.68331 0.88366 0.89265 0.88258 0.13298 0.13494 0.14509 1.17439 0.81406 0.72508 0.57108 0.85550 0.85881 0.87938 0.06726 0.04493 0.07545 1.17443 0.81384 0.75313 0.44084 0.86988 0.82553 0.87432 -0.08549 0.01420 -0.17404 1.17423 0.81420 0.72243 0.72655 0.90562 0.90644 0.90664 0.15387 0.22102 0.25055 1.17429 0.81419 0.72542 0.71139 0.92157 0.89213 0.87818 0.24053 0.19277 0.17314 1.17425 0.81422 0.72347 0.71725 0.92197 0.89757 0.88832 0.21156 0.21807 0.17856 1.17424 0.81430 0.72300 0.70351 0.88571 0.91039 0.91071 0.18468 0.20278 0.22354 1.17425 0.81432 0.72350 0.70389 0.91658 0.89251 0.89582 0.21293 0.19471 0.20001 1.17436 0.81399 0.74891 0.55012 0.89114 0.84008 0.88827 0.15867 0.15691 0.19021 1.17437 0.81399 0.74869 0.56935 0.88277 0.84500 0.89176 0.06556 0.21232 0.21127 1.17439 0.81401 0.74878 0.56473 0.88222 0.84665 0.88318 0.10267 0.24264 0.16534 1.17439 0.81401 0.74877 0.56577 0.88995 0.83544 0.88627 0.18765 0.16029 0.15500 1.17442 0.81405 0.75653 0.39973 0.86641 0.82797 0.87768 -0.05005 0.02175 -0.12686 1.17420 0.81432 0.72362 0.72788 0.89082 0.90799 0.93047 0.17919 0.21282 0.24927 0.51276 0.25563 0.51633 0.29324 0.51615 0.30504 0.51123 0.29321 0.51011 0.24743 0.51076 0.24172 0.51331 0.27413 0.51069 0.26482 0.51134 0.27879 0.51183 0.25918 0.51081 0.26402 0.51250 0.29362 0.50818 0.24829 0.51114 0.28399 0.51248 0.27023 0.51145 0.28076 0.51037 0.27739 0.51338 0.25330 0.49145 0.18563 0.51856 0.26238 0.51880 0.22998 0.51701 0.25742 0.51692 0.25886 0.51035 0.26647 0.50722 0.25880 0.51033 0.26730 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 39 40 41 42 43 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 H H H H H H H H H H -0.469823 0.305926 0.131444 -0.464007 -0.065939 0.493355 -0.781541 -0.723607 -0.745237 -0.732863 -0.728534 -0.412660 -0.415077 -0.424605 -0.417538 0.438384 -0.810583 0.231610 0.190428 0.178803 0.195559 0.242457 0.247516 0.212556 0.224493 0.209876 0.228990 0.225168 0.193874 0.243529 0.204872 0.217286 0.207793 0.212240 0.233313 0.322921 0.219065 0.251223 0.225576 0.224222 0.223183 0.233982 0.222370 0.00000 -5.79293891e-03 -6.83043656e-01 -1.10058898e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0147 -1.7361 -0.0280 1.7364 -101.9116 -106.9077 -102.3277 1.7856 -0.2958 0.4040 1.8041 -3.1920 1.3880 1.7856 -0.2958 0.4040 55.4449 2.9996 -19.8045 14.7265 -28.0318 -18.5860 7.0039 -6.4092 0.3509 -14.9045 -4384.6044 -1455.9899 -764.7659 67.4235 -23.5669 65.5050 52.1421 -7.7727 49.6328 -981.0954 -837.3843 -383.6127 23.2161 -12.0324 32.4312 0 -699.5606888 3.761E-9 2.33E-5 1.3412883,-2.3732007,1.0319124,1.327573,-0.2198931,0.300373 C01 [X(C16H26O1)] -0.0057929 -0.6830437 -0.0110059 @ 0.000014567 -0.000036900 0.000062187 -0.000027101 0.000029619 -0.000129492 -0.000040976 -0.000059692 -0.000059380 0.000040786 0.000062412 0.000007695 -0.000002482 -0.000020754 0.000039540 -0.000003826 -0.000040446 0.000067258 0.000027272 0.000028936 0.000021832 0.000026588 0.000035299 0.000022836 -0.000068589 0.000022343 0.000027366 -0.000000542 0.000002989 0.000003702 0.000002705 -0.000021625 -0.000009497 -0.000008442 0.000037945 -0.000023855 0.000010882 0.000013376 -0.000008158 0.000023804 0.000017499 -0.000013247 -0.000017084 -0.000006928 -0.000001269 0.000007602 -0.000020210 0.000004325 0.000012454 0.000003030 0.000004694 -0.000013118 -0.000013987 0.000002857 -0.000003945 0.000002880 -0.000002370 -0.000004335 0.000013415 -0.000015832 -0.000009039 0.000006293 -0.000008576 -0.000009640 0.000012844 -0.000021739 -0.000002332 -0.000010009 -0.000005059 0.000002644 -0.000005809 -0.000001122 -0.000007953 -0.000000081 0.000006050 -0.000002729 0.000007302 0.000015606 0.000032930 -0.000011168 -0.000007000 0.000027833 -0.000017638 0.000022688 0.000018630 0.000011798 -0.000006379 0.000001208 -0.000001273 -0.000005772 0.000004937 0.000000951 -0.000002071 -0.000006066 -0.000002672 -0.000006125 0.000002930 0.000004273 0.000010555 -0.000009389 -0.000001300 0.000000249 -0.000020458 0.000004921 0.000010853 0.000006630 -0.000001112 -0.000008607 0.000003516 -0.000017049 0.000004379 0.000001620 -0.000013179 -0.000008021 -0.000001876 -0.000005378 0.000006402 0.000001721 0.000001609 -0.000001564 0.000001962 0.000010089 0.000000562 -0.000004754 -0.000013528 0.000009753 -0.000008545 -0.000009084 -0.000006254 208.17059999999992 AuxInfo=1/0/N:10,11,17,8,9,7,14,15,12,13,4,5,16,6,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3/rA:43OCCCCC3CCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s2;s3;s2;s3;s3;s5;s5;s6;s6;s12;s13;s14s15;s16;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000229676 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H26O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:10,11,17,8,9,7,14,15,12,13,4,5,16,6,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3/rA:43OCCCCC3CCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s2;s3;s2;s3;s3;s5;s5;s6;s6;s12;s13;s14s15;s16;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2272.inp" -scrdir="/scratch/" chk=000229676-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229676 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 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 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 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 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| 0.000447 0.000128 0.140133 0.026409 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.736056e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1283.3948658408 222 512 222 65 65 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 43 43 43 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 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:10,11,17,8,9,7,14,15,12,13,4,5,16,6,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3/rA:43OCCCCC3CCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s2;s3;s2;s3;s3;s5;s5;s6;s6;s12;s13;s14s15;s16;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.499035 0.000000 3.228990 2.724699 0.000000 2.415749 1.551804 1.571703 0.000000 2.473278 1.576469 4.061906 2.581110 0.000000 4.182837 3.375175 1.548733 2.595409 4.678204 0.000000 2.464453 1.544448 3.199484 2.613395 2.558838 3.151864 0.000000 4.451060 3.985307 1.565140 2.505725 5.056784 2.504198 4.675027 0.000000 2.997626 3.217688 1.550402 2.571430 4.706151 2.578944 3.638298 2.507751 0.000000 2.978576 2.603299 4.574860 3.035497 1.547351 5.539425 3.950681 5.204346 5.143755 0.000000 3.881953 2.618462 4.630632 3.245738 1.548431 4.866237 3.046710 5.493897 5.623781 2.544752 0.000000 5.041402 3.893733 2.579791 3.106320 4.840285 1.421795 3.608378 3.101552 3.907985 5.740814 4.571833 0.000000 4.796465 4.241400 2.603001 3.781878 5.664657 1.417671 3.632691 3.570261 2.921310 6.654529 5.925948 2.418937 0.000000 6.194229 5.021213 3.888254 4.454142 5.896419 2.473617 4.387479 4.386486 5.050584 6.943751 5.413949 1.410299 2.804034 0.000000 5.999155 5.298116 3.904580 4.951262 6.593283 2.470703 4.409858 4.729982 4.332921 7.719734 6.600721 2.799809 1.413443 2.421475 0.000000 6.639151 5.659466 4.440716 5.256488 6.722678 2.892616 4.768496 5.093667 5.253334 7.875884 6.402418 2.464743 2.467369 1.418940 1.416123 0.000000 8.055862 7.051074 5.959720 6.735596 8.021033 4.411948 6.028319 6.549925 6.730770 9.239587 7.549083 3.861017 3.864304 2.561453 2.560417 1.519506 0.000000 2.477415 2.140070 2.163117 1.106589 2.832216 3.505660 3.504764 2.602208 2.800855 2.695792 3.727197 4.063773 4.661049 5.452195 5.913172 6.275218 7.768838 0.000000 3.353372 2.163085 2.184700 1.107042 2.670778 2.774282 3.013031 2.720911 3.513119 3.123390 2.789357 2.738787 4.124212 4.049810 5.092438 5.094264 6.503596 1.771052 0.000000 2.609363 2.149504 4.856426 3.491973 1.115029 5.398823 2.728360 5.994685 5.267885 2.160318 2.155476 5.646945 6.200831 6.594576 7.078062 7.280717 8.514677 3.737571 3.720878 0.000000 2.786797 2.188179 4.270249 3.556177 2.699233 4.232947 1.108915 5.747803 4.543156 4.159014 3.196329 4.626859 4.569568 5.264345 5.216644 5.558717 6.682577 4.315815 3.931224 2.408780 0.000000 3.440748 2.212156 3.365532 2.863465 2.935942 2.913882 1.102529 4.705623 4.162492 4.367410 2.847238 2.947294 3.484765 3.542658 4.003128 4.055110 5.242616 3.895059 2.876565 3.277266 1.790610 0.000000 2.641244 2.189014 2.974081 2.927189 3.514512 2.801357 1.101431 4.533350 3.071377 4.766648 4.116166 3.599092 2.904367 4.309552 3.750437 4.402363 5.682277 3.805313 3.529850 3.662506 1.792042 1.775862 0.000000 5.012238 4.262521 2.225275 2.739526 5.086353 2.778554 4.940139 1.105631 3.493437 5.211758 5.231193 2.830283 4.020980 4.074800 4.976794 5.029217 6.414018 2.912093 2.488326 6.116852 6.011280 4.756933 4.986138 0.000000 5.251337 4.877980 2.209164 3.488803 6.066614 2.724458 5.365877 1.105219 2.773437 6.284364 6.483552 3.399900 3.440205 4.470925 4.500942 4.962889 6.343767 3.646073 3.729469 6.959883 6.454165 5.364238 5.036887 1.786177 0.000000 4.395157 4.195418 2.208348 2.751144 5.142947 3.480951 5.164580 1.106421 2.715167 4.981027 5.774690 4.133813 4.499273 5.460481 5.743045 6.177508 7.645733 2.376356 3.107925 6.068973 6.166567 5.361495 5.075936 1.791228 1.792792 0.000000 2.585776 2.992437 2.220395 2.903368 4.539591 2.872161 3.100764 3.499679 1.101991 5.193968 5.531982 4.216934 2.907726 5.222326 4.236785 5.261219 6.681523 3.289226 3.898365 4.888811 3.852457 3.797664 2.351670 4.390428 3.786339 3.757191 0.000000 2.823843 3.379322 2.182552 2.735440 4.692409 3.524643 4.169752 2.759979 1.103596 4.813602 5.795772 4.741738 4.017312 5.985285 5.430446 6.303626 7.796431 2.516611 3.747955 5.244749 4.977202 4.816981 3.770526 3.762583 3.168219 2.504730 1.766286 0.000000 4.073025 4.286199 2.201951 3.535043 5.787434 2.859963 4.540270 2.710038 1.106662 6.216573 6.624554 4.219771 2.850801 5.213385 4.182555 5.228023 6.636739 3.754135 4.355812 6.356919 5.456489 4.959854 3.830256 3.757748 2.513295 2.988580 1.799646 1.790440 0.000000 2.551321 2.762040 4.572350 3.188962 2.197984 5.732667 4.202612 5.204091 4.819056 1.104010 3.510129 6.180602 6.748866 7.449944 7.931034 8.269704 9.690987 2.606034 3.603319 2.561491 4.404406 4.835419 4.832882 5.418541 6.236014 4.816320 4.849703 4.298684 5.882017 0.000000 3.884877 3.548183 5.661828 4.107078 2.192130 6.555992 4.734816 6.264468 6.236046 1.106035 2.830945 6.649624 7.666445 7.782030 8.670657 8.750455 10.056595 3.786161 4.073804 2.442373 4.747611 5.099038 5.634402 6.194771 7.354395 6.022872 6.233843 5.886781 7.314902 1.793550 0.000000 3.563559 2.989050 4.338889 2.849938 2.205555 5.341934 4.381827 4.660457 5.120382 1.105695 2.766073 5.412289 6.593566 6.663831 7.657591 7.718104 9.093575 2.382920 2.688181 3.093320 4.807922 4.619714 5.153157 4.509975 5.764246 4.399205 5.391808 4.788437 6.120892 1.791161 1.781849 0.000000 4.286099 2.913623 4.270126 2.976416 2.207491 4.475556 3.452608 4.880808 5.484716 2.855589 1.106274 3.982467 5.684012 4.875199 6.344622 6.024613 7.189476 3.463080 2.190571 3.095065 3.895347 3.058719 4.411727 4.439861 5.866946 5.211857 5.593824 5.687160 6.408302 3.836793 3.283508 2.630450 0.000000 4.656722 3.567278 5.667641 4.217213 2.188482 5.958844 4.046804 6.435135 6.633432 2.734482 1.105788 5.600515 7.030540 6.389319 7.677243 7.415512 8.495064 4.526781 3.731400 2.507250 4.005901 3.881462 5.136057 6.111377 7.459062 6.624274 6.541153 6.709982 7.656879 3.780010 2.569229 3.000566 1.781225 0.000000 4.207190 2.891354 4.849756 3.685466 2.215808 4.764155 2.716933 5.880080 5.821519 3.518824 1.103965 4.394241 5.644801 4.997950 6.129595 5.864730 6.889657 4.393213 3.274438 2.496048 2.720323 2.287301 3.784395 5.643707 6.771725 6.321977 5.590200 6.168964 6.769023 4.379777 3.808566 3.821444 1.788207 1.784914 0.000000 0.992640 2.033267 4.118807 3.286271 2.636930 4.893127 2.591059 5.414656 3.821051 3.281074 4.047428 5.705364 5.365475 6.745883 6.463705 7.109734 8.451818 3.411991 4.120896 2.335255 2.496302 3.648126 2.823791 5.950495 6.191954 5.387503 3.199707 3.694431 4.850264 2.867697 3.981188 4.086691 4.671878 4.707860 4.250790 0.000000 5.082012 3.816430 2.780381 2.876336 4.475152 2.185621 3.860943 3.010577 4.292038 5.199166 4.046909 1.097038 3.422411 2.160194 3.896506 3.444145 4.720915 3.713390 2.161033 5.406113 4.852484 3.185365 4.115747 2.414889 3.547448 3.919567 4.716209 4.931493 4.738147 5.753171 6.049766 4.720383 3.260716 4.991660 4.058157 5.788008 0.000000 4.635191 4.429893 2.820199 4.077642 5.962360 2.180013 3.897268 3.834644 2.516408 6.881461 6.470522 3.420821 1.094532 3.898217 2.162638 3.444328 4.722417 4.811908 4.662587 6.400843 4.749059 4.039454 2.965854 4.528209 3.621068 4.589375 2.343345 3.597671 2.255617 6.803285 7.919462 6.909766 6.335778 7.570348 6.242258 5.168965 4.343528 0.000000 6.965765 5.673904 4.751095 5.114331 6.319138 3.458927 5.081624 5.094377 6.028835 7.336110 5.582534 2.171594 3.901486 1.097556 3.420784 2.178308 2.767253 6.080591 4.506592 7.041100 5.881280 4.114336 5.173866 4.575697 5.232242 6.139996 6.232778 6.905619 6.233311 7.965809 8.080601 6.987752 4.954946 6.446233 5.142589 7.496211 2.472590 4.995742 0.000000 6.652365 6.107434 4.774846 5.875607 7.450053 3.455111 5.115348 5.617890 4.928296 8.612753 7.528777 3.897347 2.172891 3.421015 1.097642 2.175344 2.765989 6.807997 6.113177 7.835746 5.803711 4.810520 4.323590 5.962919 5.278484 6.585467 4.706696 6.028663 4.638284 8.757351 9.563403 8.619783 7.352599 8.600987 6.998608 7.036193 4.994121 2.474685 4.335303 0.000000 8.296608 7.409512 6.460763 7.261423 8.438086 4.930411 6.239096 7.205534 7.030335 9.734916 8.060668 4.617420 4.121429 3.435988 2.727027 2.181447 1.104481 8.310144 7.154994 8.813007 6.777899 5.551925 5.779177 7.199377 6.975009 8.276799 6.832504 8.122734 6.903561 10.128002 10.549574 9.696256 7.830464 9.013805 7.324055 8.599129 5.556461 4.801203 3.765535 2.521544 0.000000 8.808171 7.827637 6.421637 7.335729 8.836424 4.909638 6.922570 6.785499 7.189156 9.966116 8.372424 4.351222 4.363842 3.086304 3.097736 2.179380 1.107727 8.311509 7.080491 9.405354 7.651990 6.157968 6.538614 6.614908 6.430434 7.887362 7.264339 8.244637 6.957002 10.398702 10.816978 9.728502 7.911151 9.323448 7.789651 9.279784 5.164725 5.181720 3.191851 3.212442 1.780994 0.000000 8.393505 7.256766 6.454064 7.016220 8.037366 4.931719 6.214523 7.049187 7.375623 9.285278 7.366577 4.123697 4.616828 2.734529 3.429601 2.182186 1.104562 8.072000 6.641875 8.518026 6.788894 5.301910 6.048848 6.774456 6.969799 8.139972 7.315526 8.405958 7.406590 9.847320 10.015355 9.132888 7.001217 8.225480 6.643822 8.746792 4.807928 5.551188 2.535852 3.755382 1.787100 1.780818 0.000000 C16H26O 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 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:10,11,17,8,9,7,14,15,12,13,4,5,16,6,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3/rA:43OCCCCC3CCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s2;s3;s2;s3;s3;s5;s5;s6;s6;s12;s13;s14s15;s16;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7360907 0.2776777 0.2467377 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= 11935 NPrTT= 59088 LenC2= 11054 LenP2D= 35740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.77D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -699.114466126461 -699.251296996155 -0.136830869694 -699.545909032278 -0.294612036123 -699.553874882101 -0.007965849823 -699.560243913337 -0.006369031237 -699.560763425132 -0.000519511795 -699.560798053660 -0.000034628528 -699.560802695123 -0.000004641463 -699.560455900826 0.000346794296 -699.560456910397 -0.000001009570 -699.560456660609 0.000000249788 -699.560457077837 -0.000000417229 -699.560457086124 -0.000000008287 -699.560457086694 -0.000000000569 -699.560457086741 -0.000000000047 -699.560457086797 -0.000000000056 -699.560457087 16 6.957146887523e+02 -4.192051386268e+03 1.513381374588e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082081. IVT= 169528 IEndB= 169528 NGot= 402653184 MDV= 96115776 LenX= 96115776 LenY= 96066051 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= 24753 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311924973. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 2.50D+02 8.63D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 4.88D+01 1.63D+00. 129 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 1.62D-01 4.07D-02. 129 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 3.52D-05 9.36D-04. 54 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 2.80D-09 3.89D-06. 3 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.27D-13 2.10D-08. 1 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 2.03D-16 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 574 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.655 -17.490 163.491 -11.156 -9.676 150.730 318.672 -40.123 281.735 -27.499 -40.071 281.000 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3573S Fri Jan 5 06:29:47 2018 -18.74453 -9.94974 -9.91143 -9.90659 -9.90136 -9.90095 -9.89513 -9.89395 -9.89361 -9.89143 -9.88772 -9.88432 -9.88114 -9.87538 -9.87482 -9.87310 -9.86495 -0.91157 -0.77349 -0.73836 -0.71953 -0.68017 -0.66455 -0.65861 -0.61880 -0.60871 -0.60451 -0.60120 -0.54820 -0.53387 -0.52717 -0.49712 -0.47478 -0.44344 -0.42073 -0.40878 -0.40194 -0.39717 -0.38806 -0.37727 -0.37480 -0.36957 -0.36596 -0.36234 -0.35516 -0.34647 -0.33575 -0.33158 -0.33093 -0.32805 -0.31344 -0.31110 -0.30606 -0.30097 -0.29770 -0.29433 -0.29139 -0.28235 -0.27306 -0.27048 -0.26121 -0.25068 -0.21617 -0.20623 -0.19860 -0.03012 -0.02494 0.04980 0.07342 0.09054 0.09159 0.09959 0.10280 0.10715 0.11002 0.11505 0.12098 0.12434 0.13129 0.13927 0.14234 0.14919 0.15134 0.15389 0.15783 0.15965 0.16579 0.16888 0.16961 0.17791 0.18115 0.18460 0.18558 0.18930 0.19524 0.20114 0.20665 0.21431 0.21890 0.22401 0.22743 0.23244 0.24111 0.24753 0.24994 0.25462 0.25624 0.26510 0.27684 0.28072 0.28431 0.29900 0.30065 0.31530 0.31985 0.32237 0.33446 0.33605 0.34237 0.34720 0.36094 0.37264 0.37694 0.38058 0.38444 0.39097 0.39209 0.39674 0.40920 0.42079 0.43262 0.44167 0.44336 0.44466 0.45401 0.46463 0.46750 0.47109 0.48324 0.49564 0.50196 0.51718 0.52918 0.53348 0.55061 0.55277 0.57978 0.58561 0.59598 0.60860 0.63704 0.64390 0.64514 0.68183 0.71188 0.71784 0.75482 0.75844 0.77933 0.79745 0.84424 0.87558 0.88613 0.89641 0.90526 0.93526 0.93708 0.96266 0.96573 0.98684 0.99304 1.00562 1.00912 1.03504 1.04176 1.04907 1.05357 1.06481 1.08290 1.09247 1.09633 1.10896 1.11227 1.13006 1.14491 1.15637 1.16487 1.17810 1.18436 1.19556 1.21860 1.23509 1.24402 1.27440 1.28556 1.28710 1.32379 1.33962 1.36637 1.37802 1.43260 1.46155 1.50996 1.53097 1.76839 22.35812 22.48571 22.56466 22.59087 22.60199 22.62421 22.63986 22.64895 22.65200 22.67345 22.68111 22.68907 22.71692 22.73297 22.75816 22.80777 41.55746 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 39 40 41 42 43 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 H H H H H H H H H H -0.469866 0.306434 0.131420 -0.463361 -0.066211 0.493325 -0.782028 -0.723682 -0.745219 -0.732536 -0.728571 -0.412613 -0.415112 -0.424529 -0.417498 0.438413 -0.810554 0.231338 0.190259 0.178789 0.195639 0.242489 0.247540 0.212534 0.224504 0.209877 0.228974 0.225166 0.193871 0.243436 0.204823 0.217160 0.207776 0.212268 0.233326 0.322892 0.219100 0.251226 0.225558 0.224184 0.223159 0.233956 0.222340 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 O C C C C C C C C C C C C C C C C -0.146974 0.306434 0.131420 -0.041764 0.112578 0.493325 -0.096360 -0.076766 -0.097208 -0.067117 -0.075201 -0.193513 -0.163886 -0.198971 -0.193314 0.438413 -0.131098 0.00000 3.02327948e-02 -6.69961717e-01 -1.29820831e-01 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