Gaussian 09 GINC-KIMIK2078 CBGUSER 000292729 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.16049999999996 0 1 AuxInfo=1/0/N:12,15,13,8,14,6,11,4,2,1,3,5,10,7,9/CRV:13.3,15.3/rA:45CCCCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s9;s10;s8;s9;s11;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30547.inp" -scrdir="/scratch/" chk=000292729.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 000292729 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R44 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 16 17 4 18 19 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 12 30 31 10 13 11 32 14 33 34 35 36 37 38 39 40 15 41 42 43 44 45 1.5346 1.5344 1.1066 1.1076 1.5347 1.1071 1.1069 1.5348 1.109 1.1069 1.5345 1.107 1.107 1.5377 1.108 1.1069 1.5352 1.1069 1.1069 1.5084 1.1092 1.1085 1.5272 1.1076 1.1076 1.3426 1.4977 1.4983 1.0896 1.5369 1.1105 1.1108 1.0959 1.0956 1.0959 1.0963 1.0987 1.0989 1.5271 1.1078 1.1077 1.0968 1.0956 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 A83 A84 2 2 2 3 3 16 1 1 1 4 4 18 1 1 1 5 5 20 2 2 2 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 12 12 30 7 7 10 9 9 11 10 10 10 14 14 33 8 8 8 35 35 36 9 9 9 38 38 39 11 11 11 15 15 41 14 14 14 43 43 44 1 1 1 1 1 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 12 30 31 30 31 31 10 13 13 11 32 32 14 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 15 41 42 41 42 42 43 44 45 44 45 45 111.4548 109.9565 109.8883 109.9058 109.6859 105.7936 111.4674 109.8279 109.8876 109.8692 109.8691 105.7619 112.5222 109.8994 109.7069 109.4508 109.2684 105.7675 111.4511 109.8526 109.8441 109.8781 109.8737 105.7856 113.1625 109.0862 109.9061 109.3968 109.1985 105.8279 111.5034 109.9477 109.9521 109.7852 109.7883 105.7012 112.0511 109.5004 109.5397 110.6336 109.702 105.1838 111.7263 109.8509 109.8476 109.7087 109.7072 105.8297 121.0149 116.1669 122.818 124.1111 120.6726 115.2163 113.3273 109.7884 109.2577 109.501 109.1791 105.4872 111.5964 111.1912 111.5987 107.4305 107.3634 107.433 112.7778 110.9639 111.1872 107.3136 107.0873 107.2373 112.5564 109.7957 109.1714 109.8159 109.5351 105.7359 111.3339 111.5378 111.3492 107.0942 107.6467 107.6628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3 3 3 16 16 16 17 17 17 2 2 2 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 28 28 29 29 6 6 6 30 30 30 31 31 31 7 7 13 13 7 7 7 10 10 10 9 9 9 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 41 41 41 42 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 12 30 31 12 30 31 12 30 31 10 13 10 13 10 13 35 36 37 35 36 37 35 36 37 11 32 11 32 38 39 40 38 39 40 14 33 34 14 33 34 15 41 42 15 41 42 15 41 42 43 44 45 43 44 45 43 44 45 179.961 57.954 -57.991 -57.9053 -179.9122 64.1428 58.153 -63.8539 -179.7989 -179.3012 -57.0599 58.8289 58.5358 -179.2229 -63.3341 -57.3761 64.8651 -179.2461 -179.9961 57.9797 -57.9833 -58.0131 179.9627 63.9998 57.9451 -64.0791 179.958 73.966 -164.0103 -48.3999 -48.5283 73.4954 -170.8942 -163.9157 -41.8919 73.7185 179.9913 57.9839 -57.9944 -57.9992 179.9934 64.0151 57.9956 -64.0118 -179.9901 71.592 -51.5546 -166.4215 -50.2578 -173.4044 71.7286 -165.6487 71.2048 -43.6622 179.9878 57.9944 -58.023 -57.9111 -179.9045 64.0782 57.8789 -64.1144 179.8682 -101.2183 78.9298 21.2866 -158.5653 136.888 -42.9639 60.0565 179.9906 -60.0706 -177.8683 -57.9343 62.0045 -62.0134 57.9206 177.8594 -179.7598 0.279 0.082 -179.8791 -4.5723 115.8612 -124.8736 175.5787 -63.9878 55.2774 -176.4212 -53.6348 61.5983 3.5419 126.3283 -118.4386 71.569 -51.0902 -166.5769 -51.3762 -174.0354 70.4779 -166.4066 70.9342 -44.5525 -57.2888 62.2755 -177.427 65.359 -175.0766 -54.7792 -178.9365 -59.3721 60.9253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 270 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 45 45 45 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= 11325 NPrTT= 55020 LenC2= 9869 LenP2D= 30757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.40D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00178 0.00221 0.00283 0.00298 0.00305 0.00322 0.00329 0.00356 0.00414 0.00426 0.00509 0.00781 0.01561 0.02215 0.03222 0.03367 0.03398 0.03405 0.03443 0.03492 0.03509 0.03574 0.04047 0.04321 0.04521 0.04707 0.04761 0.04768 0.04777 0.04798 0.04803 0.04875 0.04913 0.05326 0.05475 0.05502 0.05523 0.05565 0.05632 0.06883 0.07359 0.08313 0.08369 0.08410 0.08428 0.08440 0.08452 0.08554 0.08764 0.09358 0.09694 0.11829 0.12216 0.12245 0.12266 0.12286 0.12400 0.12458 0.12502 0.13064 0.13456 0.15317 0.15738 0.15926 0.15993 0.16013 0.16035 0.16060 0.16137 0.16300 0.16621 0.20479 0.21497 0.21869 0.21926 0.22015 0.22086 0.22743 0.22984 0.23279 0.24172 0.26334 0.26567 0.27674 0.28542 0.28953 0.28982 0.29017 0.29069 0.29533 0.29640 0.30101 0.30828 0.31417 0.32019 0.32444 0.32634 0.32648 0.32724 0.32775 0.32821 0.32851 0.32867 0.32875 0.32891 0.32905 0.32917 0.32923 0.32930 0.32933 0.32948 0.32975 0.33043 0.33177 0.33468 0.33621 0.33759 0.34074 0.34138 0.34145 0.34166 0.34220 0.34356 0.34659 0.34946 0.35756 0.44131 0.58263 RFO step: Lambda=-5.00253200D-08. 1 2 3 0.00232547 0.00000363 0.00000000 0.00000291 0.00000002 0.00000002 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 R44 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 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.92076 2.92151 2.09894 2.09533 2.92011 2.09897 2.09856 2.92436 2.09682 2.09744 2.92057 2.09841 2.09827 2.94538 2.09491 2.09670 2.92112 2.09817 2.09842 2.88698 2.09125 2.09997 2.91808 2.09631 2.09624 2.58042 2.87158 2.86530 2.08561 2.94109 2.09060 2.09968 2.09109 2.08949 2.09126 2.09358 2.09405 2.08230 2.91717 2.09602 2.09451 2.08949 2.09141 2.08955 1.96968 1.90792 1.90207 1.90682 1.91611 1.85787 1.98100 1.90521 1.90642 1.90775 1.90606 1.85304 1.99530 1.90232 1.89737 1.90662 1.89983 1.85745 1.97813 1.90651 1.90743 1.90664 1.90744 1.85357 1.99989 1.90515 1.90683 1.90610 1.88846 1.85162 1.97928 1.90760 1.90765 1.90671 1.90519 1.85318 1.99672 1.90972 1.87803 1.90885 1.90633 1.85907 1.97234 1.90461 1.90489 1.91197 1.91218 1.85408 2.09887 2.01440 2.16987 2.25260 2.04238 1.98821 1.96545 1.94334 1.90358 1.90230 1.88678 1.85849 1.93654 1.94778 1.93673 1.88161 1.87712 1.88124 1.94014 1.92762 1.97006 1.85958 1.87948 1.88242 1.97602 1.90076 1.90026 1.91165 1.91317 1.85823 1.93414 1.93529 1.94319 1.87814 1.88754 1.88321 -3.11717 1.03335 -0.98579 -0.99142 -3.12409 1.13995 1.03258 -1.10009 -3.11923 3.09074 -1.05353 0.96431 0.96437 3.10329 -1.16206 -1.06691 1.07201 3.08984 -3.13974 1.01322 -1.00783 -1.00848 -3.13871 1.12343 1.01186 -1.11836 -3.13941 1.13728 -3.00227 -0.98464 -0.99930 1.14434 -3.12122 -3.02083 -0.87719 1.14044 -3.13284 1.01845 -1.00286 -1.00269 -3.13458 1.12729 1.01844 -1.11346 -3.13477 1.00950 -1.13899 3.13100 -1.13362 3.00108 0.98788 3.14144 0.99295 -1.02025 3.14092 1.00917 -1.01003 -1.00988 3.14155 1.12235 1.00958 -1.12218 -3.14138 -2.09733 1.05395 0.05163 -3.08027 2.07997 -1.05194 1.04226 3.14111 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0.00001 0.00000 0.00000 -0.00014 0.00009 0.00019 -0.00009 -0.00005 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00004 -0.00003 0.00006 -0.00002 -0.00002 0.00005 -0.00014 -0.00001 0.00006 0.00019 -0.00014 0.00004 0.00000 -0.00003 0.00001 0.00003 -0.00001 0.00001 -0.00013 0.00004 0.00001 0.00009 0.00006 -0.00007 0.00008 -0.00016 0.00001 0.00001 0.00000 0.00006 0.00006 0.00008 -0.00009 -0.00004 -0.00002 0.00002 0.00058 0.00059 0.00062 0.00051 0.00052 0.00054 0.00053 0.00053 0.00056 0.00097 0.00089 0.00093 0.00105 0.00097 0.00101 0.00102 0.00094 0.00098 0.00028 0.00030 0.00025 0.00026 0.00027 0.00022 0.00022 0.00023 0.00018 0.00044 0.00029 0.00029 0.00051 0.00036 0.00036 0.00045 0.00030 0.00030 0.00058 0.00059 0.00058 0.00058 0.00060 0.00059 0.00064 0.00066 0.00065 -0.00040 -0.00025 -0.00042 -0.00019 -0.00004 -0.00021 -0.00026 -0.00012 -0.00028 0.00020 0.00021 0.00019 0.00017 0.00018 0.00016 0.00018 0.00019 0.00017 0.00008 0.00034 0.00003 0.00028 -0.00003 0.00023 0.00063 0.00064 0.00064 0.00062 0.00063 0.00063 0.00066 0.00067 0.00066 0.00014 0.00020 -0.00014 -0.00008 0.00042 0.00048 0.00043 0.00068 0.00075 0.00069 0.00035 0.00049 0.00057 0.00028 0.00043 0.00050 -0.00026 -0.00020 -0.00019 -0.00028 -0.00023 -0.00022 -0.00036 -0.00031 -0.00030 0.00008 0.00012 0.00013 -0.00006 -0.00003 -0.00001 0.00001 0.00004 0.00006 0.00000 -0.00011 0.00002 -0.00001 -0.00007 -0.00001 0.00000 0.00007 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00004 -0.00006 0.00000 -0.00003 -0.00002 -0.00001 0.00013 -0.00007 -0.00003 0.00001 -0.00002 0.00000 -0.00007 -0.00006 -0.00008 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00000 -0.00003 0.00000 -0.00020 0.00002 0.00004 0.00006 0.00008 0.00002 0.00004 -0.00006 0.00005 0.00001 -0.00002 -0.00002 0.00019 -0.00009 -0.00008 -0.00001 -0.00008 0.00006 -0.00012 0.00007 -0.00002 0.00003 0.00003 0.00003 0.00000 -0.00020 0.00014 -0.00018 0.00019 0.00005 -0.00008 0.00000 0.00005 0.00002 0.00002 0.00000 -0.00014 -0.00005 0.00018 -0.00005 0.00003 0.00005 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00004 0.00007 -0.00011 -0.00014 -0.00005 0.00019 -0.00002 -0.00005 0.00009 0.00005 -0.00008 0.00001 -0.00001 -0.00005 0.00000 0.00004 -0.00001 0.00002 -0.00007 -0.00005 -0.00002 0.00014 -0.00002 0.00003 0.00019 -0.00022 0.00001 -0.00001 -0.00004 0.00006 0.00011 0.00011 -0.00010 -0.00007 -0.00007 0.00000 0.00077 0.00077 0.00081 0.00072 0.00073 0.00076 0.00078 0.00078 0.00081 0.00122 0.00127 0.00125 0.00128 0.00133 0.00131 0.00118 0.00124 0.00121 0.00045 0.00044 0.00039 0.00040 0.00039 0.00034 0.00037 0.00036 0.00031 0.00091 0.00052 0.00055 0.00090 0.00051 0.00054 0.00088 0.00049 0.00052 0.00128 0.00131 0.00129 0.00130 0.00134 0.00131 0.00136 0.00140 0.00137 -0.00050 -0.00030 -0.00042 -0.00010 0.00010 -0.00002 -0.00017 0.00003 -0.00009 0.00004 0.00004 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00002 0.00111 0.00095 0.00091 0.00075 0.00095 0.00079 0.00019 0.00020 0.00020 0.00019 0.00020 0.00020 0.00023 0.00025 0.00024 -0.00056 -0.00006 -0.00038 0.00011 -0.00037 -0.00027 -0.00028 -0.00054 -0.00044 -0.00045 0.00002 0.00003 0.00007 -0.00046 -0.00045 -0.00041 0.00034 0.00038 0.00042 0.00038 0.00043 0.00047 0.00039 0.00043 0.00047 0.00031 0.00037 0.00039 0.00014 0.00021 0.00022 0.00019 0.00026 0.00027 2.92076 2.92140 2.09896 2.09533 2.92003 2.09896 2.09857 2.92443 2.09680 2.09742 2.92056 2.09840 2.09827 2.94534 2.09485 2.09670 2.92109 2.09816 2.09841 2.88710 2.09119 2.09994 2.91809 2.09629 2.09624 2.58035 2.87152 2.86523 2.08561 2.94109 2.09058 2.09966 2.09106 2.08946 2.09125 2.09357 2.09406 2.08230 2.91717 2.09599 2.09449 2.08948 2.09138 2.08954 1.96948 1.90794 1.90211 1.90688 1.91619 1.85789 1.98104 1.90515 1.90648 1.90776 1.90604 1.85302 1.99549 1.90223 1.89729 1.90660 1.89976 1.85750 1.97801 1.90657 1.90741 1.90667 1.90746 1.85359 1.99990 1.90495 1.90697 1.90592 1.88865 1.85167 1.97920 1.90759 1.90769 1.90673 1.90522 1.85318 1.99658 1.90967 1.87821 1.90880 1.90635 1.85912 1.97231 1.90463 1.90487 1.91198 1.91219 1.85411 2.09890 2.01448 2.16976 2.25246 2.04233 1.98840 1.96543 1.94329 1.90368 1.90235 1.88670 1.85850 1.93653 1.94772 1.93674 1.88165 1.87711 1.88126 1.94006 1.92757 1.97004 1.85973 1.87946 1.88245 1.97621 1.90053 1.90027 1.91164 1.91313 1.85830 1.93425 1.93540 1.94309 1.87807 1.88746 1.88321 -3.11640 1.03412 -0.98499 -0.99070 -3.12336 1.14071 1.03335 -1.09931 -3.11842 3.09195 -1.05226 0.96555 0.96565 3.10463 -1.16075 -1.06573 1.07325 3.09106 -3.13930 1.01366 -1.00744 -1.00809 -3.13831 1.12377 1.01223 -1.11800 -3.13910 1.13819 -3.00175 -0.98408 -0.99840 1.14485 -3.12068 -3.01994 -0.87670 1.14096 -3.13156 1.01976 -1.00157 -1.00139 -3.13325 1.12860 1.01980 -1.11206 -3.13340 1.00900 -1.13929 3.13058 -1.13372 3.00118 0.98786 3.14127 0.99298 -1.02034 3.14096 1.00921 -1.01003 -1.00988 3.14155 1.12231 1.00959 -1.12216 -3.14140 -2.09622 1.05490 0.05254 -3.07953 2.08092 -1.05115 1.04245 3.14131 -1.04337 -3.11311 -1.01425 1.08426 -1.08564 1.01322 3.11173 3.14099 0.00158 -0.01101 3.13275 -1.12354 0.93689 3.04569 2.02801 -2.19474 -0.08594 -2.21118 -0.06839 1.97751 0.92829 3.07108 -1.16620 1.14267 -0.98834 -3.00779 -1.02291 3.12927 1.10982 -3.03625 1.11593 -0.90352 -1.03302 1.05163 -3.13459 1.09177 -3.10676 -1.00980 3.12463 -1.07390 1.02306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.008839 0.002326 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.464934e-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 R44 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 16 17 4 18 19 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 12 30 31 10 13 11 32 14 33 34 35 36 37 38 39 40 15 41 42 43 44 45 1.5456 1.546 1.1107 1.1088 1.5453 1.1107 1.1105 1.5475 1.1096 1.1099 1.5455 1.1104 1.1104 1.5586 1.1086 1.1095 1.5458 1.1103 1.1104 1.5277 1.1066 1.1113 1.5442 1.1093 1.1093 1.3655 1.5196 1.5163 1.1037 1.5564 1.1063 1.1111 1.1066 1.1057 1.1066 1.1079 1.1081 1.1019 1.5437 1.1092 1.1084 1.1057 1.1067 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 A81 A82 A83 A84 2 2 2 3 3 16 1 1 1 4 4 18 1 1 1 5 5 20 2 2 2 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 12 12 30 7 7 10 9 9 11 10 10 10 14 14 33 8 8 8 35 35 36 9 9 9 38 38 39 11 11 11 15 15 41 14 14 14 43 43 44 1 1 1 1 1 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 12 30 31 30 31 31 10 13 13 11 32 32 14 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 15 41 42 41 42 42 43 44 45 44 45 45 112.8544 109.3156 108.9808 109.2528 109.7852 106.4483 113.5031 109.1605 109.23 109.3061 109.209 106.1715 114.3223 108.9948 108.7112 109.241 108.8525 106.4238 113.3383 109.2348 109.2876 109.2426 109.288 106.2015 114.5855 109.1569 109.2533 109.2115 108.2008 106.0901 113.4043 109.2972 109.3001 109.2466 109.1596 106.1792 114.4034 109.4191 107.6032 109.3691 109.2245 106.517 113.0068 109.1264 109.142 109.5477 109.5601 106.2308 120.2562 115.4169 124.3244 129.0645 117.0195 113.9159 112.6118 111.3451 109.0673 108.994 108.1046 106.4835 110.9554 111.5993 110.9667 107.8083 107.5509 107.7872 111.1617 110.4444 112.8761 106.5463 107.6864 107.8548 113.2174 108.9053 108.8767 109.5295 109.6167 106.4689 110.8178 110.8839 111.3367 107.6094 108.1479 107.8998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3 3 3 16 16 16 17 17 17 2 2 2 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 28 28 29 29 6 6 6 30 30 30 31 31 31 7 7 13 13 7 7 7 10 10 10 9 9 9 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 41 41 41 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 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-179.4983 58.3531 -57.4594 -57.4498 -179.5984 64.5891 58.3522 -63.7965 -179.6089 57.8402 -65.2594 179.393 -64.9514 171.9489 56.6014 179.9913 56.8916 -58.4559 179.9615 57.8209 -57.8707 -57.8617 179.9977 64.3061 57.8444 -64.2962 -179.9878 -120.1682 60.3867 2.9584 -176.4867 119.1737 -60.2715 59.7172 179.9723 -59.7918 -178.3786 -58.1235 62.1124 -62.2161 58.0391 178.275 179.9977 0.0938 -0.6091 179.487 -64.3533 53.6951 174.5212 116.2271 -125.7246 -4.8984 -126.6926 -3.9203 113.2988 53.2138 175.9861 -66.7948 65.4508 -56.6495 -172.3581 -58.6301 179.2697 63.5611 -173.9863 63.9135 -51.7951 -59.2054 60.2327 -179.6211 62.5456 -178.0163 -57.8701 179.0172 -61.5447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 180.16049999999996 AuxInfo=1/0/N:12,15,13,8,14,6,11,4,2,1,3,5,10,7,9/CRV:13.3,15.3/rA:45CCCCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s9;s10;s8;s9;s11;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.534626 0.000000 1.534377 2.536125 0.000000 2.536569 1.534683 3.901358 0.000000 2.552283 3.911705 1.534831 5.088763 0.000000 3.901410 2.536207 5.072332 1.534487 6.411917 0.000000 3.215459 4.577917 2.564505 5.581504 1.537655 6.942702 0.000000 5.074019 3.902376 6.400349 2.537451 7.626180 1.535233 8.052952 0.000000 4.080320 5.158228 3.167235 6.297340 2.526119 7.486219 1.508414 8.691641 0.000000 4.199773 4.961375 3.521798 6.023218 3.421666 7.048771 2.482944 8.233938 1.342626 0.000000 5.508354 6.040397 4.739991 7.126554 4.744411 7.959903 3.896132 9.171084 2.510761 1.498323 0.000000 6.396806 5.070967 7.607091 3.897900 8.930236 2.534767 9.394623 1.527187 9.915101 9.359215 10.153279 0.000000 5.311809 6.404720 4.147878 7.646157 3.262460 8.814548 2.551629 10.079401 1.497672 2.495050 2.994636 11.278512 0.000000 5.940636 6.138299 5.451887 7.047758 5.788790 7.647663 5.001796 8.770532 3.812784 2.535851 1.536851 9.600032 4.513096 0.000000 5.530155 5.378531 5.100573 6.318216 5.818984 6.685394 5.397122 7.881968 4.389820 3.167226 2.548432 8.564075 5.199951 1.527109 0.000000 1.106634 2.176919 2.176051 2.768337 2.792497 4.196465 3.628815 5.194432 4.759050 5.087343 6.464176 6.580484 5.889078 6.987917 6.631102 0.000000 1.107557 2.176737 2.173921 2.769616 2.780339 4.196930 2.876796 5.195491 3.757790 3.754833 5.125881 6.581163 5.138956 5.499782 5.296351 1.765929 0.000000 2.175651 1.107141 2.766494 2.176230 4.196822 2.767653 4.659993 4.196373 4.918679 4.467476 5.350441 5.191833 6.175593 5.265433 4.374296 3.093178 2.538416 0.000000 2.176273 1.106948 2.767640 2.176085 4.205223 2.767035 5.158913 4.196032 5.719986 5.633295 6.642470 5.191188 6.811987 6.803613 5.918617 2.541666 3.093747 1.765478 0.000000 2.177776 2.761211 1.109047 4.191600 2.172406 5.184677 2.725607 6.578130 2.776294 2.797197 3.831744 7.680587 3.797827 4.452604 4.028331 3.094837 2.544049 2.527922 3.080121 0.000000 2.173700 2.771438 1.106900 4.197209 2.168453 5.196402 3.493382 6.586716 4.018800 4.423443 5.494359 7.692694 4.752973 6.201294 5.679602 2.532568 3.090034 3.098415 2.541350 1.767025 0.000000 2.767475 2.175915 4.195365 1.107004 5.213795 2.176070 5.830376 2.768918 6.757808 6.673396 7.889514 4.190996 8.058681 7.951310 7.301693 2.537387 3.093135 3.092984 2.539668 4.733410 4.393213 0.000000 2.767383 2.175829 4.194842 1.107034 5.207494 2.176036 5.394463 2.768834 6.094833 5.723651 6.837315 4.191043 7.528728 6.682522 6.116692 3.090289 2.538267 2.539128 3.092763 4.394164 4.737425 1.765714 0.000000 3.483243 4.688770 2.166890 5.988234 1.107965 7.220767 2.173378 8.512750 2.699810 3.745505 4.851951 9.753335 2.913783 6.046040 6.086379 3.710175 3.835405 4.893758 4.795976 2.589308 2.382794 6.123250 6.200521 0.000000 2.716717 4.170238 2.176672 5.144977 1.106926 6.550698 2.170045 7.644930 3.459775 4.398876 5.779984 9.013583 4.122050 6.802711 6.836824 2.499007 2.984325 4.703466 4.412623 3.086957 2.598062 5.033819 5.291256 1.766886 0.000000 4.196616 2.768490 5.192814 2.176879 6.591327 1.106894 6.998918 2.175452 7.325084 6.712193 7.451690 2.766652 8.651309 6.968243 5.909124 4.738223 4.397100 2.537937 3.090600 5.065834 5.379075 3.093558 2.540509 7.357053 6.903914 0.000000 4.196779 2.768635 5.193335 2.176922 6.596413 1.106877 7.340042 2.175478 7.885025 7.537963 8.426978 2.766440 9.116029 8.192187 7.127992 4.397985 4.738989 3.091717 2.537512 5.362648 5.078842 2.540635 3.093569 7.292199 6.708901 1.764516 0.000000 2.844524 4.167074 2.749199 4.932518 2.175666 6.327210 1.109240 7.310980 2.164477 2.624781 4.112596 8.689677 3.469079 4.944769 5.315103 3.286428 2.166423 4.271045 4.935601 2.921311 3.811310 5.201082 4.575871 3.088081 2.577493 6.398034 6.858925 0.000000 4.082636 5.533092 3.501278 6.438829 2.175597 7.863548 1.108470 8.895795 2.152067 3.285024 4.586971 10.288573 2.703235 5.796209 6.361044 4.273316 3.709992 5.710044 6.092126 3.791296 4.324228 6.562473 6.210056 2.584705 2.401634 7.990880 8.267665 1.761591 0.000000 5.193956 4.196777 6.584387 2.768885 7.710885 2.176799 8.228173 1.107568 9.031669 8.721671 9.776623 2.167915 10.396651 9.512662 8.691045 5.075656 5.375623 4.737764 4.396087 6.936705 6.713945 2.538270 3.092246 8.608976 7.571209 3.092898 2.539432 7.495554 8.986448 0.000000 5.194039 4.196785 6.584121 2.769067 7.706739 2.176768 7.925167 1.107584 8.546632 8.017808 8.948454 2.167909 9.991230 8.479890 7.721380 5.373848 5.076621 4.395958 4.737428 6.709638 6.944262 3.092657 2.538356 8.664232 7.745051 2.539112 3.092895 7.075909 8.732387 1.767116 0.000000 3.660205 4.284671 3.373690 5.177037 3.570883 6.180034 2.699239 7.285795 2.117209 1.089637 2.196223 8.418097 3.488086 2.607092 2.998325 4.605595 3.059601 3.759215 5.096945 2.688049 4.364619 5.884524 4.773010 4.159187 4.444613 5.829958 6.769599 2.398757 3.604742 7.805232 7.004816 0.000000 5.765329 6.242058 4.762034 7.480200 4.806085 8.252561 4.239205 9.567760 2.802207 2.145858 1.110474 10.493566 2.892167 2.175888 2.731012 6.712051 5.586261 5.544263 6.675438 3.808306 5.326184 8.232594 7.345179 4.683820 5.894319 7.739922 8.586161 4.671144 4.941758 10.167680 9.462898 2.958483 0.000000 6.334815 7.001279 5.564150 8.038314 5.313191 8.940351 4.257832 10.098329 2.842242 2.139302 1.110772 11.121518 2.990160 2.171947 3.486217 7.222120 5.860743 6.369215 7.639639 4.755697 6.354815 8.755643 7.672359 5.367631 6.289769 8.456377 9.449652 4.515692 4.715483 10.679036 9.809805 2.911998 1.767966 0.000000 6.622274 5.235082 7.733526 4.228343 9.103460 2.804602 9.477990 2.182963 9.838458 9.152684 9.805111 1.095903 11.197426 9.111286 8.018359 6.975742 6.748933 5.120803 5.415891 7.648719 7.863916 4.761653 4.422226 9.900238 9.313976 2.582952 3.128239 8.780174 10.426218 3.091548 2.537121 8.206978 10.143038 10.780089 0.000000 7.243153 6.004547 8.530768 4.708587 9.793771 3.492702 10.204403 2.177689 10.780880 10.224458 11.042077 1.095612 12.175873 10.457953 9.479519 7.349364 7.350280 6.174878 6.174418 8.644833 8.655236 4.869113 4.869068 10.660168 9.814357 3.776279 3.776217 9.438006 11.052962 2.504956 2.504856 9.247448 11.440373 11.976481 1.766549 0.000000 6.622325 5.235206 7.733887 4.228322 9.107092 2.804743 9.732729 2.182984 10.262486 9.774915 10.566019 1.095892 11.560532 10.079117 8.955504 6.748953 6.976589 5.417024 5.120321 7.848683 7.661569 4.422021 4.761677 9.852081 9.170130 3.128806 2.582894 9.121641 10.639885 2.537105 3.091557 8.899626 10.803281 11.576337 1.766014 1.766569 0.000000 5.448869 6.676627 4.249565 7.914784 3.073805 9.162882 2.611602 10.415473 2.171661 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6.594420 1.106643 7.564952 2.163332 2.586960 4.098153 9.004783 3.510133 4.877354 5.096429 3.136538 2.344180 4.639715 5.091242 3.253438 3.918104 5.246244 4.807082 3.098232 2.483050 6.768010 7.083975 0.000000 4.198769 5.680504 3.539393 6.650758 2.170675 8.094788 1.111255 9.176661 2.164907 3.219277 4.602678 10.586414 2.835081 5.752031 5.984363 4.335713 3.910886 5.888930 6.178460 3.833811 4.335528 6.740646 6.474888 2.470293 2.467385 8.243668 8.449890 1.777298 0.000000 5.282783 4.248939 6.679171 2.809476 7.832451 2.178019 8.309943 1.109320 8.813338 8.490311 9.235705 2.182063 9.961732 8.470429 7.810038 5.156718 5.476221 4.785924 4.436471 7.047262 6.762142 2.577372 3.138833 8.744380 7.729822 3.093771 2.532756 7.647066 9.237936 0.000000 5.286756 4.254634 6.694926 2.810097 7.861977 2.178195 8.064576 1.109284 8.308468 7.732759 8.256112 2.182196 9.508780 7.311997 6.781984 5.452140 5.178460 4.452269 4.785666 6.834152 7.005014 3.127849 2.586520 8.806257 7.958648 2.534270 3.093201 7.356699 9.051114 1.774542 0.000000 3.756470 4.687048 3.897263 5.278506 3.818773 6.509482 2.658032 7.418822 2.109960 1.103656 2.207686 8.726579 3.525332 2.812512 3.478823 4.428627 2.808836 4.469204 5.632829 3.607608 5.000903 5.786054 4.659057 4.547395 4.495778 6.352785 7.217432 2.254514 3.412367 7.786147 6.993831 0.000000 5.758296 6.369363 5.193716 7.334572 5.181711 8.235774 4.294482 9.373652 2.780539 2.178081 1.106299 10.413803 2.778794 2.183331 2.817340 6.685421 5.189034 5.708180 7.084614 4.335453 6.058301 8.086767 6.913300 5.296049 6.208022 7.736349 8.794752 4.674921 4.837261 9.969917 9.051922 3.123024 0.000000 6.085665 6.787938 5.891120 7.452217 5.759223 8.438468 4.531004 9.353976 3.257898 2.152740 1.111102 10.476265 3.848956 2.175212 3.522657 6.897123 5.248043 6.247295 7.681927 5.235866 6.908464 8.136864 6.798224 6.123602 6.625565 8.008361 9.168360 4.547332 4.985224 9.906251 8.845404 2.588246 1.776512 0.000000 6.726646 5.318661 7.858802 4.284277 9.261632 2.842858 9.671713 2.197996 9.709679 9.164077 9.446307 1.106556 10.670716 8.279938 7.407460 7.071358 6.849849 5.203266 5.496811 7.799851 7.934267 4.812900 4.475578 10.037508 9.495155 2.616731 3.163615 9.165948 10.736026 3.108300 2.548651 8.641850 10.058321 10.163385 0.000000 7.365750 6.099985 8.667507 4.782928 9.960663 3.540739 10.369660 2.205480 10.618789 10.103910 10.548767 1.105710 11.706907 9.483939 8.758846 7.461428 7.478104 6.269536 6.262988 8.804940 8.738864 4.937376 4.945171 10.822490 10.011856 3.820503 3.819222 9.737046 11.370652 2.531420 2.531063 9.441909 11.259609 11.195655 1.787584 0.000000 6.724242 5.315001 7.846218 4.284494 9.237218 2.843651 9.879135 2.198207 10.148407 9.816223 10.319246 1.106647 11.079579 9.325516 8.365337 6.845360 7.079598 5.494248 5.194842 7.989377 7.720392 4.473012 4.818303 9.983826 9.303702 3.165823 2.615932 9.402522 10.895561 2.548019 3.108544 9.299096 10.897542 11.105035 1.785406 1.787416 0.000000 4.619071 5.530604 3.290096 6.922699 2.882198 7.987656 2.892939 9.373999 2.179903 3.256121 3.892383 10.500861 1.107873 4.835873 4.503133 5.314217 4.654272 5.228217 5.804143 2.724048 3.768213 7.401147 6.959615 2.360144 3.916350 7.785310 8.174217 3.893053 3.274549 9.727021 9.404283 4.156961 3.438275 4.723048 10.388203 11.466528 10.684023 0.000000 5.548676 6.721556 4.406993 7.966348 3.444722 9.191401 2.801984 10.465030 2.171037 3.298714 3.990019 11.707174 1.108125 5.334401 5.494614 6.073062 5.349497 6.534927 7.127243 4.085978 5.044749 8.339412 7.839300 3.000928 4.264927 9.058431 9.487849 3.797649 2.608622 10.746788 10.371350 4.178296 3.596183 4.449484 11.641523 12.604370 11.980086 1.776111 0.000000 5.616863 6.485192 4.587365 7.715134 4.187063 8.755054 3.535894 10.044611 2.196620 2.721767 2.773250 11.159923 1.101906 3.989096 4.122816 6.406548 5.321866 6.014257 6.977009 3.866140 5.285436 8.307688 7.517994 3.921113 5.216163 8.414586 9.119768 4.345421 3.818253 10.501933 9.897593 3.813442 2.047983 3.394447 10.933125 12.077132 11.487298 1.784190 1.786308 0.000000 5.084887 5.287434 5.391073 5.637793 5.870702 6.366265 5.027061 7.153008 4.065253 2.772887 2.184293 8.155988 5.021934 1.109167 2.181291 5.994373 4.227117 4.621940 6.278352 4.727775 6.353707 6.480741 4.892695 6.497071 6.678146 5.822324 7.205714 4.729206 5.874789 7.833752 6.585467 2.573901 3.093506 2.520713 7.767075 8.840734 8.857009 5.511459 5.922388 4.798335 0.000000 6.353434 6.494509 6.317723 7.051531 6.757653 7.626423 5.938992 8.517255 4.644547 3.494069 2.183330 9.357621 5.115079 1.108369 2.181820 7.353736 5.642006 5.653782 7.355447 5.437870 7.190084 7.972182 6.436150 7.143439 7.710445 6.922825 8.365640 5.920923 6.697277 9.292263 8.019843 3.797680 2.528423 2.440047 8.822758 10.095285 10.000904 5.600794 6.025547 4.524316 1.776449 0.000000 3.593270 3.575882 3.525834 4.486213 4.434425 5.161536 4.246432 6.382682 3.398781 2.822672 2.846744 7.336856 4.041059 2.195187 1.105709 4.689105 3.241891 2.698808 4.317227 2.626368 4.260932 5.406848 4.229616 4.900625 5.359089 4.599003 5.693861 4.301383 5.283705 7.056653 6.208853 3.057156 3.173106 3.870133 6.989971 8.247046 7.758184 4.008825 5.120043 4.031085 2.547363 3.105863 0.000000 5.249079 5.205322 4.840308 6.175491 5.572974 6.655911 5.312038 7.882139 4.091467 3.548361 2.856217 8.651088 4.174040 2.196792 1.106726 6.347904 4.959312 4.235688 5.780971 3.772507 5.444106 7.133939 5.952895 5.747861 6.617991 5.930539 7.107582 5.601126 6.203104 8.649770 7.713716 4.153094 2.636182 3.825865 8.142920 9.577403 9.040832 4.148608 5.256599 3.716689 3.107092 2.543242 1.785455 0.000000 5.134695 4.740524 5.249311 5.309879 6.224847 5.562017 5.961315 6.591230 4.978033 4.134105 3.550249 7.264124 5.503368 2.201772 1.105741 6.212148 4.736874 3.714445 5.459541 4.345846 5.883416 6.362030 4.947984 6.665279 7.135139 4.718123 6.179022 5.930845 6.967268 7.462494 6.308115 4.292015 3.832708 4.359161 6.673500 8.116307 7.780978 5.527530 6.590758 5.212483 2.525062 2.530633 1.790777 1.788786 0.000000 0.7109594 0.2100659 0.1738361 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= 204 204 204 204 204 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 11325 NPrTT= 55020 LenC2= 10019 LenP2D= 31323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.38D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 205 205 205 205 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -588.240060125283 -588.397939927185 -0.157879801901 -588.726684019026 -0.328744091842 -588.726994884573 -0.000310865547 -588.727726292968 -0.000731408395 -588.727793003978 -0.000066711010 -588.727807009765 -0.000014005787 -588.727801817148 0.000005192617 -588.727802122496 -0.000000305349 -588.727802126946 -0.000000004450 -588.727802161944 -0.000000034998 -588.727802162297 -0.000000000353 -588.727802162439 -0.000000000142 -588.727802162456 -0.000000000018 -588.727802162 14 5.858365357854e+02 -3.347956795715e+03 1.181383091105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283410. IVT= 153460 IEndB= 153460 NGot= 402653184 MDV= 157066635 LenX= 157066635 LenY= 157022094 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.52361870e-01 -5.67261609e-02 -6.00297625e-02 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 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 1 1 1 1 -0.001857859 0.002484572 -0.004332663 -0.000317343 -0.002418850 0.006153640 -0.001690491 -0.002120385 -0.001646424 -0.000088727 0.002491707 -0.005832265 -0.002555847 -0.008089259 -0.005915785 0.001311832 -0.001874623 0.005648425 0.000917559 -0.000575180 0.011635079 0.001022336 0.000601961 -0.000390184 0.004744597 -0.015609469 0.010526905 0.003103489 0.013009884 -0.002560239 -0.008004958 0.005697509 -0.001253504 0.005455625 0.001168007 0.002469752 -0.006609248 -0.000003081 -0.006087872 -0.005834055 0.005112174 0.001867620 0.003666892 0.000791650 -0.000468337 0.000871735 -0.002084421 -0.000679637 0.001028164 0.001625874 0.000383142 -0.000815860 0.001915206 0.000573204 0.000587105 -0.001828257 -0.000913890 0.000004924 -0.000135402 0.000777287 0.001909789 -0.001230326 -0.000570031 0.000753878 -0.001821950 -0.000683996 -0.000656855 0.001753765 0.000876427 -0.002012361 -0.000300782 0.000327714 0.001962247 -0.001186963 0.000075128 -0.000778893 0.001980693 0.000704846 0.000758260 -0.001903911 -0.000946255 -0.000269663 0.000316714 -0.001842743 -0.001144297 -0.001302364 -0.000973937 -0.000377979 -0.001399059 -0.000528281 -0.001212764 0.000768024 0.000393325 0.006011330 -0.001720057 0.005077916 -0.001179266 0.001666178 -0.001205586 -0.001347272 0.000356571 -0.000341172 -0.002723973 0.006156136 -0.001418983 0.006162511 0.001008250 0.003650938 0.001346419 -0.003669895 -0.005660098 0.000708117 -0.005043813 0.001063019 -0.005348047 0.002842266 0.001740203 -0.002767271 0.002431939 -0.005297376 0.000020963 -0.001122768 0.001059036 0.000315367 0.000712513 -0.000774861 0.004096046 -0.004749922 0.001244899 -0.003221086 -0.000513340 -0.006207815 0.004054929 0.005812487 0.000283432 0.015609469 0.003649640 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -588.736021029827 -588.736150047456 -0.000129017629 -588.736165015957 -0.000014968501 -588.736162095126 0.000002920831 -588.736166021354 -0.000003926228 -588.736166065778 -0.000000044424 -588.736166091466 -0.000000025687 -588.736166091554 -0.000000000089 -588.736166091594 -0.000000000039 -588.736166092 9 5.852503825006e+02 -3.364863980709e+03 1.190166023263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283410. IVT= 153460 IEndB= 153460 NGot= 402653184 MDV= 157066635 LenX= 157066635 LenY= 157022094 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= 22155 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 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 -9.896772 -9.887709 -9.887472 -9.885493 -9.885003 -9.883445 -9.882334 -9.881644 -9.880404 -9.880291 -9.879950 -9.879650 -9.879148 -9.875578 -9.874076 -0.737335 -0.721507 -0.707449 -0.692728 -0.668777 -0.636780 -0.625516 -0.601819 -0.579920 -0.552139 -0.520491 -0.508659 -0.505709 -0.491661 -0.453481 -0.421170 -0.414387 -0.403252 -0.390875 -0.384730 -0.382144 -0.372770 -0.366605 -0.358425 -0.354930 -0.349853 -0.339745 -0.332248 -0.325452 -0.318440 -0.313924 -0.303207 -0.298604 -0.294158 -0.291576 -0.286999 -0.282165 -0.277895 -0.275889 -0.270220 -0.267246 -0.264521 -0.260830 -0.249811 -0.192053 -0.001305 0.070012 0.079511 0.092918 0.094740 0.098449 0.102917 0.112496 0.116791 0.123356 0.128574 0.129644 0.135603 0.143289 0.146263 0.149175 0.151121 0.151777 0.162768 0.165945 0.168864 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1.430685 1.438975 1.548830 22.418469 22.497116 22.541794 22.566441 22.597568 22.625768 22.640493 22.646971 22.658543 22.673403 22.679390 22.685227 22.695450 22.701838 22.765634 15.957288 15.959561 15.957619 15.957585 15.958385 15.958943 15.956054 15.956048 15.958858 15.957786 15.957892 15.958119 15.957891 15.957745 15.957661 1.369391 1.332119 1.334530 1.368500 1.395582 1.408492 1.406399 1.384434 1.420880 1.420114 1.375795 1.330778 1.152473 1.311324 1.201526 0.819779 0.946200 0.866414 0.975930 0.929952 0.994717 0.986032 1.062614 1.078745 0.995434 1.111626 1.082035 1.062753 1.122917 1.203427 1.131053 1.144789 1.169470 1.212740 1.178309 1.226007 1.158682 1.131018 1.172488 1.164193 1.079032 1.083888 1.283133 1.469613 1.202425 1.412696 0.939483 1.030542 0.998466 0.963802 1.005469 0.983749 0.940505 1.028772 1.079674 1.059474 1.037572 1.002065 0.961603 1.049071 1.163444 0.955078 1.165941 1.117755 1.051528 1.081782 1.115510 1.044749 0.989557 0.984401 1.151799 1.181845 1.163685 1.258674 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57.411426 57.401973 57.395861 57.391431 57.392492 57.375869 57.384666 57.388826 57.376305 57.371714 57.396701 5.852503825006D+02 PT9661.400S Mon Apr 9 20:27:36 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 44 45 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 H H H H -0.395058 -0.376187 -0.385011 -0.383618 -0.401379 -0.359729 -0.595428 -0.359743 0.425678 -0.320471 -0.407553 -0.709926 -0.827314 -0.398910 -0.698622 0.196894 0.196739 0.193574 0.193280 0.218368 0.198452 0.194158 0.194471 0.205568 0.196420 0.192231 0.191778 0.211683 0.205212 0.196595 0.196587 0.224609 0.197011 0.210802 0.213098 0.217521 0.213019 0.228085 0.228830 0.222879 0.198075 0.201045 0.225736 0.213689 0.216860 0.00000 -9.88345 -9.88233 -9.88164 -9.88040 -9.88029 -9.87995 -9.87965 -9.87915 -9.87558 -9.87408 -0.73734 -0.72151 -0.70745 -0.69273 -0.66878 -0.63678 -0.62552 -0.60182 -0.57992 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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 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 -9.89677 -9.88771 -9.88747 -9.88549 -9.88500 -9.88345 -9.88233 -9.88164 -9.88040 -9.88029 -9.87995 -9.87965 -9.87915 -9.87558 -9.87408 -0.73734 -0.72151 -0.70745 -0.69273 -0.66878 -0.63678 -0.62552 -0.60182 -0.57992 -0.55214 -0.52049 -0.50866 -0.50571 -0.49166 -0.45348 -0.42117 -0.41439 -0.40325 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1S|2S|45 H 1S|2S 1.17430 0.81422 0.72364 0.61716 0.86833 0.90538 0.87938 0.07689 0.18220 0.14595 1.17431 0.81419 0.72312 0.62487 0.86841 0.90508 0.87739 0.07018 0.16663 0.14391 1.17430 0.81420 0.72252 0.62960 0.86748 0.90589 0.87899 0.07275 0.14134 0.15271 1.17431 0.81422 0.72388 0.61729 0.86879 0.90430 0.87781 0.07214 0.17543 0.14584 1.17432 0.81422 0.72285 0.63993 0.87777 0.88012 0.88653 0.12379 0.17194 0.12952 1.17432 0.81424 0.72504 0.61085 0.86758 0.90438 0.87708 0.06526 0.17426 0.13873 1.17430 0.81418 0.72332 0.67380 0.89756 0.87955 0.88546 0.19428 0.13829 0.16883 1.17431 0.81428 0.72455 0.60663 0.86314 0.90534 0.88002 0.07157 0.17142 0.14552 1.17448 0.81402 0.75522 0.38183 0.80673 0.91161 0.82484 0.02970 -0.08465 -0.04974 1.17445 0.81406 0.74900 0.52006 0.83026 0.90258 0.84985 0.22630 0.02045 0.23266 1.17429 0.81420 0.72402 0.64811 0.88092 0.86969 0.91418 0.13293 0.10937 0.17103 1.17427 0.81436 0.72502 0.68399 0.88824 0.90768 0.90228 0.17794 0.21839 0.20452 1.17420 0.81429 0.72212 0.73486 0.90059 0.92813 0.89893 0.20363 0.25948 0.19871 1.17433 0.81430 0.72642 0.61207 0.86974 0.88729 0.88370 0.10260 0.15605 0.13162 1.17426 0.81437 0.72483 0.68670 0.90171 0.91609 0.88241 0.19710 0.21821 0.16850 0.51378 0.29811 0.51543 0.27960 0.51346 0.29610 0.51361 0.30094 0.51333 0.28461 0.51440 0.29849 0.51362 0.29949 0.51359 0.29729 0.51611 0.27998 0.51389 0.28948 0.51353 0.29819 0.51352 0.29964 0.51583 0.26792 0.51173 0.29190 0.51422 0.29122 0.51422 0.29093 0.51607 0.28100 0.51499 0.29101 0.51106 0.28500 0.51097 0.27931 0.51145 0.27402 0.51093 0.27951 0.50920 0.25971 0.50842 0.26951 0.51280 0.26339 0.51434 0.29193 0.51477 0.28423 0.51097 0.25647 0.51064 0.28508 0.51151 0.27882 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 44 45 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 H H H H -0.387468 -0.368087 -0.359786 -0.374001 -0.420979 -0.351739 -0.549567 -0.356773 0.435956 -0.319670 -0.438740 -0.696678 -0.834940 -0.358108 -0.684179 0.188101 0.204968 0.190443 0.185456 0.202055 0.187114 0.186891 0.189116 0.203909 0.196630 0.188275 0.186846 0.216259 0.196371 0.194559 0.194851 0.202928 0.194004 0.203946 0.209728 0.214527 0.209558 0.231093 0.222070 0.223813 0.193731 0.201003 0.232566 0.204281 0.209668 0.00000 -7.38745893e-02 -5.77524656e-02 -5.26661009e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1878 -0.1468 -0.1339 0.2734 -99.2562 -95.9216 -99.0687 -0.5094 2.2088 0.3531 -1.1740 2.1605 -0.9865 -0.5094 2.2088 0.3531 -34.6975 -5.6865 7.3539 -12.6049 -8.9114 -5.0791 -6.8857 -2.1378 3.3206 1.8599 -6778.2267 -1860.4028 -461.9280 -122.8436 36.1339 -107.0318 37.0173 -16.1819 46.8644 -1396.9594 -1202.9174 -381.4677 18.2858 -10.9161 -36.5475 0 -588.7361661 8.507E-9 1.072E-5 -0.8728632,1.606316,-0.7334527,-0.3786971,1.6422116,0.2624845 C01 [X(C15H30)] -0.0738746 -0.0577525 -0.0526661 @ -0.000004061 0.000004623 -0.000006984 0.000006293 0.000006005 -0.000001023 0.000022888 0.000018387 -0.000014285 0.000001068 -0.000003944 0.000008156 0.000004800 -0.000012243 0.000028439 -0.000002533 0.000009545 -0.000006801 0.000016894 -0.000055125 -0.000009334 -0.000004363 -0.000005212 0.000017065 -0.000011945 0.000043792 -0.000005527 -0.000027620 -0.000021675 -0.000013670 -0.000000610 -0.000014217 -0.000000903 0.000000574 0.000018344 0.000003625 0.000005888 -0.000001132 0.000001604 -0.000013074 0.000002895 -0.000004867 0.000000713 0.000002854 -0.000008762 0.000007932 -0.000003368 0.000001790 -0.000001310 -0.000003073 -0.000001407 0.000000528 0.000003706 0.000002915 0.000006993 0.000005510 -0.000001835 0.000011558 0.000003568 0.000000885 0.000004896 0.000000708 0.000007146 0.000002851 0.000005832 0.000006918 -0.000007756 0.000006532 0.000001474 0.000016420 0.000011538 0.000003973 0.000004780 -0.000013725 -0.000006482 0.000000659 0.000008157 0.000009187 0.000000948 0.000011453 0.000001126 -0.000010165 -0.000010803 -0.000018945 -0.000001793 0.000002081 -0.000006962 -0.000002221 0.000011754 0.000005952 -0.000005899 0.000010083 0.000006266 0.000001498 -0.000015424 -0.000002532 0.000002555 -0.000011452 -0.000004224 -0.000003455 -0.000003856 -0.000007462 -0.000002802 0.000007385 0.000010637 -0.000010838 0.000007703 0.000010279 -0.000000831 0.000013006 0.000009164 0.000008944 -0.000000155 -0.000006410 0.000002760 -0.000008822 0.000000187 0.000002309 0.000000595 -0.000008258 -0.000018448 -0.000016315 0.000001047 -0.000004876 -0.000006118 -0.000001233 0.000000476 -0.000001030 -0.000007376 0.000005127 -0.000008486 0.000002536 -0.000005753 0.000000117 0.000004911 180.16049999999996 AuxInfo=1/0/N:12,15,13,8,14,6,11,4,2,1,3,5,10,7,9/CRV:13.3,15.3/rA:45CCCCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s9;s10;s8;s9;s11;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000292729 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H30)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.16049999999996 0 1 AuxInfo=1/0/N:12,15,13,8,14,6,11,4,2,1,3,5,10,7,9/CRV:13.3,15.3/rA:45CCCCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s9;s10;s8;s9;s11;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32143.inp" -scrdir="/scratch/" chk=000292729-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 000292729 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000231 0.000056 0.073294 0.025822 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.178396e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1000.7114031054 210 480 210 60 60 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 45 45 45 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 0 0 180.16049999999996 AuxInfo=1/0/N:12,15,13,8,14,6,11,4,2,1,3,5,10,7,9/CRV:13.3,15.3/rA:45CCCCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s9;s10;s8;s9;s11;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.545599 0.000000 1.545997 2.575868 0.000000 2.584883 1.545253 3.962857 0.000000 2.599158 3.972091 1.547507 5.182721 0.000000 3.967342 2.582358 5.158093 1.545498 6.522182 0.000000 3.215637 4.647193 2.613642 5.652105 1.558629 7.060956 0.000000 5.168658 3.966495 6.508312 2.583787 7.765885 1.545792 8.180968 0.000000 3.849002 4.993615 3.140263 6.066312 2.594386 7.318693 1.527721 8.495838 0.000000 4.078983 5.002216 3.802184 5.846153 3.642315 7.014586 2.510133 8.070654 1.365501 0.000000 5.254744 5.885743 4.968699 6.679435 5.001413 7.633870 3.973355 8.663525 2.602535 1.516254 0.000000 6.509346 5.159119 7.734723 3.962229 9.085601 2.576787 9.560983 1.544182 9.772621 9.313573 9.761729 0.000000 4.870542 5.901136 3.763372 7.161436 3.153955 8.307560 2.576008 9.603763 1.519576 2.552209 3.178865 10.793090 0.000000 5.263930 5.493363 5.258279 6.104601 5.710703 6.809383 4.927444 7.763203 3.722944 2.556545 1.556359 8.715223 4.382156 0.000000 4.683324 4.609095 4.585303 5.392195 5.381188 5.917620 5.021421 7.045123 3.932956 3.142088 2.588347 7.883437 4.413217 1.543700 0.000000 1.110713 2.181339 2.180874 2.806658 2.811245 4.252154 3.535974 5.278475 4.510312 4.853260 6.148487 6.683858 5.552657 6.254420 5.770221 0.000000 1.108801 2.175575 2.186331 2.819058 2.864131 4.256765 2.896275 5.295329 3.393181 3.337523 4.525154 6.695066 4.655661 4.544765 4.245737 1.777795 0.000000 2.179338 1.110727 2.811246 2.180924 4.272950 2.810822 4.797236 4.256820 4.794009 4.651942 5.288867 5.278068 5.597242 4.720188 3.666107 3.096115 2.521684 0.000000 2.180081 1.110513 2.790781 2.179504 4.229568 2.810721 5.206470 4.250896 5.633188 5.832192 6.724093 5.273541 6.348871 6.376466 5.344422 2.544176 3.091780 1.775960 0.000000 2.176688 2.817567 1.109589 4.262442 2.181210 5.293035 2.839370 6.704458 2.777868 3.299778 4.222347 7.832895 3.235271 4.430894 3.630377 3.093106 2.520265 2.596657 3.133775 0.000000 2.173237 2.772832 1.109917 4.216260 2.176400 5.234413 3.548798 6.644303 4.107416 4.853880 5.942719 7.766801 4.465766 6.166508 5.308963 2.544331 3.093685 3.099896 2.525779 1.777504 0.000000 2.814887 2.179776 4.246680 1.110428 5.289886 2.180093 5.843081 2.808772 6.508945 6.416896 7.409674 4.248894 7.641176 6.984224 6.362833 2.579349 3.151310 3.096256 2.533749 4.791867 4.409900 0.000000 2.813282 2.180409 4.260506 1.110358 5.324188 2.180628 5.480368 2.816513 5.797460 5.366018 6.136759 4.254671 7.029492 5.513862 5.037536 3.123073 2.591988 2.538044 3.095600 4.460213 4.763049 1.775946 0.000000 3.534925 4.747516 2.179367 6.082035 1.108577 7.326819 2.189840 8.649743 2.885163 4.129997 5.343000 9.901843 2.872042 6.165468 5.766486 3.782699 3.889375 4.938291 4.840695 2.543816 2.438465 6.224311 6.300687 0.000000 2.819994 4.245260 2.181321 5.281656 1.109524 6.680706 2.177310 7.821257 3.523128 4.508154 5.945469 9.191234 4.151002 6.639738 6.348938 2.576046 3.183551 4.792359 4.409884 3.095616 2.538604 5.153152 5.482994 1.772504 0.000000 4.256804 2.815050 5.283777 2.180709 6.712898 1.110305 7.161945 2.180311 7.185254 6.768957 7.183090 2.803695 8.097186 6.201107 5.217391 4.788218 4.443692 2.586555 3.140503 5.183183 5.420650 3.096046 2.534032 7.456083 7.044044 0.000000 4.253367 2.808161 5.265535 2.180844 6.679886 1.110436 7.438747 2.179278 7.765325 7.624676 8.292311 2.802239 8.626535 7.534189 6.499852 4.450017 4.788815 3.128152 2.578980 5.463055 5.104599 2.538896 3.096542 7.384576 6.785778 1.775652 0.000000 2.934405 4.382592 2.906402 5.121137 2.191100 6.594420 1.106643 7.564951 2.163331 2.586960 4.098153 9.004782 3.510133 4.877354 5.096429 3.136537 2.344179 4.639714 5.091242 3.253438 3.918104 5.246244 4.807082 3.098232 2.483049 6.768010 7.083975 0.000000 4.198769 5.680504 3.539394 6.650758 2.170675 8.094788 1.111256 9.176662 2.164906 3.219277 4.602678 10.586414 2.835081 5.752031 5.984363 4.335713 3.910886 5.888930 6.178460 3.833811 4.335528 6.740646 6.474889 2.470294 2.467386 8.243668 8.449891 1.777299 0.000000 5.282784 4.248939 6.679171 2.809476 7.832452 2.178020 8.309943 1.109321 8.813338 8.490312 9.235706 2.182063 9.961733 8.470429 7.810038 5.156718 5.476222 4.785925 4.436471 7.047262 6.762143 2.577373 3.138834 8.744380 7.729822 3.093771 2.532756 7.647066 9.237936 0.000000 5.286756 4.254634 6.694925 2.810097 7.861976 2.178195 8.064576 1.109283 8.308467 7.732759 8.256112 2.182195 9.508780 7.311997 6.781984 5.452140 5.178460 4.452269 4.785665 6.834152 7.005015 3.127848 2.586519 8.806257 7.958648 2.534269 3.093201 7.356698 9.051114 1.774542 0.000000 3.756469 4.687048 3.897263 5.278506 3.818773 6.509481 2.658032 7.418822 2.109960 1.103656 2.207686 8.726578 3.525332 2.812512 3.478823 4.428627 2.808835 4.469204 5.632829 3.607608 5.000903 5.786054 4.659057 4.547395 4.495778 6.352785 7.217432 2.254515 3.412367 7.786148 6.993830 0.000000 5.758296 6.369363 5.193716 7.334572 5.181711 8.235773 4.294482 9.373652 2.780540 2.178081 1.106298 10.413803 2.778794 2.183331 2.817340 6.685422 5.189034 5.708181 7.084614 4.335453 6.058302 8.086766 6.913300 5.296049 6.208022 7.736349 8.794752 4.674921 4.837261 9.969917 9.051922 3.123024 0.000000 6.085665 6.787938 5.891120 7.452217 5.759222 8.438468 4.531003 9.353976 3.257898 2.152740 1.111102 10.476264 3.848957 2.175212 3.522657 6.897123 5.248042 6.247295 7.681926 5.235866 6.908464 8.136864 6.798223 6.123602 6.625565 8.008360 9.168360 4.547332 4.985224 9.906251 8.845403 2.588246 1.776512 0.000000 6.726647 5.318661 7.858802 4.284277 9.261632 2.842859 9.671714 2.197997 9.709680 9.164078 9.446308 1.106556 10.670716 8.279938 7.407461 7.071358 6.849850 5.203267 5.496812 7.799851 7.934268 4.812900 4.475578 10.037508 9.495156 2.616732 3.163616 9.165948 10.736027 3.108301 2.548651 8.641850 10.058322 10.163385 0.000000 7.365750 6.099985 8.667507 4.782928 9.960663 3.540740 10.369660 2.205480 10.618788 10.103910 10.548768 1.105710 11.706908 9.483939 8.758846 7.461428 7.478105 6.269536 6.262988 8.804940 8.738865 4.937376 4.945170 10.822490 10.011856 3.820503 3.819222 9.737046 11.370653 2.531420 2.531063 9.441909 11.259610 11.195654 1.787583 0.000000 6.724243 5.315001 7.846218 4.284494 9.237218 2.843652 9.879135 2.198207 10.148407 9.816223 10.319247 1.106647 11.079580 9.325516 8.365338 6.845361 7.079599 5.494249 5.194842 7.989377 7.720393 4.473012 4.818302 9.983826 9.303702 3.165824 2.615932 9.402522 10.895561 2.548019 3.108544 9.299096 10.897543 11.105035 1.785407 1.787415 0.000000 4.619071 5.530604 3.290096 6.922698 2.882197 7.987656 2.892939 9.373998 2.179903 3.256121 3.892384 10.500861 1.107873 4.835874 4.503133 5.314217 4.654272 5.228217 5.804143 2.724047 3.768213 7.401147 6.959615 2.360144 3.916350 7.785310 8.174217 3.893052 3.274549 9.727021 9.404283 4.156961 3.438276 4.723048 10.388204 11.466528 10.684024 0.000000 5.548675 6.721556 4.406993 7.966348 3.444722 9.191401 2.801984 10.465030 2.171037 3.298714 3.990019 11.707174 1.108124 5.334401 5.494614 6.073062 5.349496 6.534927 7.127243 4.085978 5.044749 8.339412 7.839300 3.000928 4.264927 9.058431 9.487849 3.797649 2.608621 10.746789 10.371350 4.178296 3.596183 4.449484 11.641523 12.604370 11.980086 1.776112 0.000000 5.616862 6.485192 4.587365 7.715134 4.187062 8.755054 3.535894 10.044610 2.196620 2.721767 2.773250 11.159922 1.101905 3.989096 4.122816 6.406548 5.321866 6.014257 6.977008 3.866139 5.285436 8.307687 7.517994 3.921113 5.216163 8.414585 9.119768 4.345420 3.818253 10.501933 9.897593 3.813442 2.047983 3.394447 10.933125 12.077132 11.487298 1.784190 1.786308 0.000000 5.084887 5.287434 5.391072 5.637794 5.870702 6.366265 5.027061 7.153009 4.065253 2.772886 2.184293 8.155988 5.021934 1.109167 2.181291 5.994373 4.227118 4.621940 6.278352 4.727774 6.353707 6.480740 4.892695 6.497070 6.678146 5.822324 7.205714 4.729206 5.874788 7.833752 6.585468 2.573900 3.093505 2.520712 7.767076 8.840734 8.857009 5.511459 5.922388 4.798334 0.000000 6.353434 6.494509 6.317723 7.051532 6.757653 7.626423 5.938992 8.517255 4.644547 3.494069 2.183330 9.357621 5.115079 1.108369 2.181821 7.353737 5.642006 5.653783 7.355447 5.437870 7.190085 7.972182 6.436151 7.143439 7.710446 6.922826 8.365641 5.920923 6.697277 9.292264 8.019843 3.797679 2.528423 2.440046 8.822759 10.095285 10.000905 5.600794 6.025547 4.524316 1.776449 0.000000 3.593271 3.575882 3.525834 4.486213 4.434426 5.161536 4.246432 6.382682 3.398781 2.822671 2.846744 7.336856 4.041059 2.195187 1.105709 4.689106 3.241892 2.698809 4.317227 2.626368 4.260933 5.406848 4.229616 4.900625 5.359089 4.599003 5.693861 4.301383 5.283706 7.056653 6.208853 3.057155 3.173106 3.870132 6.989971 8.247046 7.758185 4.008825 5.120043 4.031085 2.547362 3.105863 0.000000 5.249079 5.205322 4.840307 6.175491 5.572974 6.655910 5.312038 7.882138 4.091467 3.548361 2.856217 8.651088 4.174040 2.196792 1.106725 6.347904 4.959311 4.235688 5.780971 3.772507 5.444106 7.133939 5.952895 5.747861 6.617992 5.930539 7.107582 5.601126 6.203103 8.649771 7.713715 4.153093 2.636182 3.825865 8.142920 9.577403 9.040832 4.148609 5.256599 3.716689 3.107092 2.543241 1.785454 0.000000 5.134696 4.740524 5.249310 5.309879 6.224847 5.562017 5.961315 6.591230 4.978034 4.134105 3.550249 7.264124 5.503368 2.201772 1.105741 6.212149 4.736874 3.714446 5.459540 4.345846 5.883417 6.362029 4.947984 6.665279 7.135139 4.718123 6.179023 5.930845 6.967269 7.462494 6.308115 4.292015 3.832709 4.359161 6.673500 8.116307 7.780979 5.527530 6.590758 5.212483 2.525063 2.530633 1.790777 1.788786 0.000000 C15H30 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 0 0 180.16049999999996 AuxInfo=1/0/N:12,15,13,8,14,6,11,4,2,1,3,5,10,7,9/CRV:13.3,15.3/rA:45CCCCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s9;s10;s8;s9;s11;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7109594 0.2100659 0.1738361 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= 11325 NPrTT= 55020 LenC2= 10019 LenP2D= 31323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.38D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -588.276335330280 -588.423604835451 -0.147269505172 -588.734508443142 -0.310903607691 -588.732909038289 0.001599404853 -588.735988786632 -0.003079748343 -588.736239986378 -0.000251199746 -588.736249459457 -0.000009473079 -588.736060337998 0.000189121458 -588.736060676527 -0.000000338529 -588.736060666826 0.000000009701 -588.736060701340 -0.000000034514 -588.736060703096 -0.000000001755 -588.736060703393 -0.000000000297 -588.736060703376 0.000000000016 -588.736060703 14 5.852508686707e+02 -3.364864555729e+03 1.190166223249e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283770. IVT= 153820 IEndB= 153820 NGot= 402653184 MDV= 157066275 LenX= 157066275 LenY= 157021734 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= 22155 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250142872. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 9.00D-15 1.00D-09 XBig12= 1.89D+02 8.13D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 9.00D-15 1.00D-09 XBig12= 2.16D+01 1.57D+00. 135 vectors produced by pass 2 Test12= 9.00D-15 1.00D-09 XBig12= 4.74D-02 2.10D-02. 133 vectors produced by pass 3 Test12= 9.00D-15 1.00D-09 XBig12= 5.49D-06 2.26D-04. 44 vectors produced by pass 4 Test12= 9.00D-15 1.00D-09 XBig12= 1.13D-10 8.23D-07. 3 vectors produced by pass 5 Test12= 9.00D-15 1.00D-09 XBig12= 2.96D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 585 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.568 -9.274 174.212 2.620 -4.292 137.223 238.146 -11.492 285.436 11.408 -16.847 236.217 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2789S Mon Apr 9 20:39:24 2018 -9.89674 -9.88771 -9.88747 -9.88548 -9.88500 -9.88344 -9.88231 -9.88163 -9.88040 -9.88029 -9.87995 -9.87965 -9.87915 -9.87558 -9.87408 -0.73733 -0.72151 -0.70745 -0.69273 -0.66878 -0.63678 -0.62551 -0.60182 -0.57992 -0.55214 -0.52049 -0.50866 -0.50571 -0.49166 -0.45348 -0.42117 -0.41438 -0.40325 -0.39087 -0.38473 -0.38214 -0.37277 -0.36660 -0.35842 -0.35493 -0.34985 -0.33974 -0.33225 -0.32545 -0.31844 -0.31392 -0.30321 -0.29860 -0.29416 -0.29158 -0.28700 -0.28217 -0.27789 -0.27589 -0.27022 -0.26725 -0.26452 -0.26083 -0.24981 -0.19204 -0.00130 0.07001 0.07951 0.09292 0.09474 0.09845 0.10292 0.11251 0.11679 0.12336 0.12858 0.12965 0.13561 0.14330 0.14626 0.14918 0.15112 0.15178 0.16276 0.16595 0.16886 0.17475 0.17766 0.18239 0.18359 0.18464 0.18877 0.19125 0.19493 0.19867 0.19988 0.20821 0.21299 0.21413 0.21887 0.22240 0.22444 0.23122 0.23737 0.24728 0.25047 0.25261 0.26514 0.26727 0.27206 0.27864 0.28280 0.29078 0.29572 0.29882 0.30461 0.31403 0.32196 0.32490 0.33335 0.33941 0.34526 0.35011 0.35868 0.37589 0.37658 0.38225 0.38634 0.39303 0.39756 0.40450 0.41523 0.42467 0.43121 0.44484 0.46132 0.46541 0.47407 0.48094 0.48505 0.49947 0.50163 0.51541 0.53082 0.53919 0.54567 0.55861 0.57407 0.57998 0.60587 0.61122 0.64248 0.65798 0.72775 0.75566 0.79018 0.85116 0.85747 0.88395 0.90752 0.91471 0.92890 0.95441 0.96066 0.97646 0.99075 0.99438 1.00129 1.01679 1.02551 1.03334 1.05082 1.05975 1.06678 1.08762 1.09098 1.09385 1.10543 1.12022 1.12620 1.13538 1.13998 1.15175 1.16600 1.17027 1.19266 1.19481 1.21118 1.22586 1.23122 1.25891 1.27309 1.29612 1.32785 1.34203 1.35180 1.39241 1.43069 1.43898 1.54883 22.41849 22.49712 22.54180 22.56645 22.59758 22.62578 22.64050 22.64698 22.65855 22.67340 22.67940 22.68524 22.69546 22.70184 22.76566 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 44 45 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 H H H H -0.387444 -0.368070 -0.359912 -0.374020 -0.420784 -0.351720 -0.549631 -0.356789 0.436227 -0.319622 -0.438711 -0.696718 -0.835039 -0.358170 -0.684105 0.188107 0.204952 0.190442 0.185454 0.202064 0.187129 0.186899 0.189116 0.203858 0.196586 0.188275 0.186843 0.216236 0.196353 0.194571 0.194858 0.202851 0.193989 0.203927 0.209736 0.214539 0.209566 0.231070 0.222073 0.223816 0.193736 0.201009 0.232527 0.204267 0.209660 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 C C C C C C C C C C C C C C C 0.005615 0.007826 0.029281 0.001995 -0.020341 0.023398 -0.137042 0.032640 0.436227 -0.116771 -0.040796 -0.062878 -0.158081 0.036576 -0.037650 0.00000 7.62487614e-02 -5.17225328e-02 5.52874222e-02 1.79567667e+02 -9.27437224e+00 1.74212337e+02 2.61952541e+00 -4.29240139e+00 1.37222843e+02 -16.4271 -0.0007 -0.0006 0.0006 1.8416 11.5520 18.4380 27.2664 35.2604 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7845 26.4261 34.9317 44.7643 48.1820 69.0235 73.1206 88.5045 101.5663 113.7313 129.0994 140.1462 161.6409 168.8766 218.6217 230.3558 244.9941 251.3688 285.3111 315.1517 332.6940 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