Gaussian 09 GINC-KIMIK2028 CBGUSER 000257667 EM64L-G09RevD.01 22-Feb-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 302.0723219999998 0 1 AuxInfo=1/0/N:19,20,15,16,17,18,13,14,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.1,14.1,19.4,20.4/rA:48P4P4OOOOO1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2;;s9;s3s9;s4s10;s1;s2;s13;s14;s5;s6;s17;s18;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7028.inp" -scrdir="/scratch/" chk=000257667.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257667 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 31 31 16 16 16 16 16 16 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 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R45 R46 R47 1 1 1 1 2 2 2 2 3 4 5 6 9 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 5 7 13 4 6 8 14 11 12 17 18 10 11 21 22 12 23 24 25 26 27 28 15 29 30 16 31 32 33 34 35 36 37 38 19 39 40 20 41 42 43 44 45 46 47 48 1.665 1.6541 1.4777 1.8637 1.6698 1.6552 1.4771 1.862 1.4552 1.4486 1.4457 1.4549 1.5284 1.5305 1.117 1.1073 1.531 1.1081 1.112 1.1066 1.1066 1.1083 1.1091 1.5167 1.1066 1.1107 1.517 1.1063 1.1108 1.0998 1.1022 1.0996 1.0999 1.1022 1.0998 1.5174 1.1042 1.1117 1.5184 1.1075 1.1072 1.1045 1.1001 1.0958 1.0972 1.1014 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|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 A85 A86 A87 A88 3 3 3 5 5 7 4 4 4 6 6 8 1 2 1 2 10 10 10 11 11 21 9 9 9 12 12 23 3 3 3 9 9 25 4 4 4 10 10 27 1 1 1 15 15 29 2 2 2 16 16 31 13 13 13 33 33 34 14 14 14 36 36 37 5 5 5 19 19 39 6 6 6 20 20 41 17 17 17 43 43 44 18 18 18 46 46 47 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 7 13 7 13 13 6 8 14 8 14 14 11 12 17 18 11 21 22 21 22 22 12 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 19 39 40 39 40 40 20 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 105.131 114.9991 98.5718 109.674 107.6612 119.4719 102.7716 115.1969 98.9792 110.9202 107.7397 119.444 115.2789 115.353 120.1313 117.3424 111.2573 110.7229 111.2978 108.3123 109.6838 105.362 110.5375 110.8543 109.9869 109.4751 110.4571 105.416 103.2094 111.4394 107.4021 112.1813 112.5659 109.8003 109.6806 101.8066 111.0676 112.0263 112.495 109.2781 108.3914 111.0864 109.2107 111.9956 110.9435 105.1812 108.1944 111.2137 109.3948 111.9305 110.8948 105.1969 113.2602 112.6414 110.5861 107.2274 106.547 106.1385 113.304 112.6764 110.5708 107.2504 106.49 106.0999 110.6396 111.5899 100.9126 112.6129 111.4211 109.0761 103.8685 111.0091 107.4806 111.9099 111.759 110.548 112.6426 110.8979 111.5367 106.5423 107.6025 107.3305 111.8327 110.4565 111.8458 106.1815 108.2389 108.047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 13 3 7 13 3 3 3 5 5 5 7 7 7 6 8 14 4 8 14 4 4 4 6 6 6 8 8 8 1 1 1 2 2 2 1 1 1 2 2 2 11 11 11 21 21 21 22 22 22 10 10 10 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 1 1 1 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 5 5 5 39 39 39 40 40 40 6 6 6 41 41 41 42 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 3 3 5 5 5 13 13 13 13 13 13 13 13 13 4 4 4 6 6 6 14 14 14 14 14 14 14 14 14 11 11 11 12 12 12 17 17 17 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 11 11 11 17 17 17 15 29 30 15 29 30 15 29 30 12 12 12 18 18 18 16 31 32 16 31 32 16 31 32 9 25 26 10 27 28 19 39 40 20 41 42 12 23 24 12 23 24 12 23 24 3 25 26 3 25 26 3 25 26 4 27 28 4 27 28 4 27 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 -87.891 32.8325 161.0954 -49.6677 -173.8342 54.6993 166.2466 42.7954 -72.7723 57.2795 -66.1717 178.2606 -68.5779 167.9709 52.4032 -88.548 32.2008 160.8352 -48.8602 -172.5012 55.0581 166.8776 43.5594 -72.2105 60.2871 -63.0311 -178.801 -67.3804 169.3014 53.5316 156.1995 35.6155 -84.6799 86.6215 -154.5839 -38.3541 86.3559 -39.8673 -155.6049 158.9233 38.4897 -82.517 -176.7963 -55.2156 60.9678 62.6974 -175.7219 -59.5385 -54.1419 67.4388 -176.3778 -166.583 -46.5065 77.9357 -44.6664 75.4102 -160.1476 69.8379 -170.0856 -45.6434 178.253 65.9743 -57.5994 55.8613 -56.4173 -179.9911 -59.7873 -172.0659 64.3603 -60.1574 61.752 -179.6685 62.7449 -175.3458 -56.7662 179.9392 -58.1514 60.4281 -60.2641 61.7359 -179.7209 62.6194 -175.3805 -56.8374 179.7603 -58.2397 60.3034 -72.5769 46.7304 166.2998 53.0731 172.3805 -68.0501 176.0107 -64.682 54.8874 -72.1296 45.8959 166.2787 47.6939 165.7194 -73.8978 172.2959 -69.6785 50.7043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 288 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 48 48 48 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= 17020 NPrTT= 82312 LenC2= 13799 LenP2D= 40735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.39D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00120 0.00185 0.00248 0.00277 0.00327 0.00348 0.00401 0.00433 0.00479 0.00526 0.00557 0.00797 0.00960 0.02020 0.02267 0.02572 0.03490 0.03685 0.03721 0.03738 0.04691 0.04806 0.04853 0.04894 0.05146 0.05348 0.05407 0.05427 0.05542 0.05586 0.05593 0.05632 0.05643 0.05702 0.05727 0.05740 0.05758 0.05774 0.05829 0.05860 0.06849 0.06981 0.07882 0.08049 0.08170 0.08257 0.09137 0.09702 0.11065 0.11208 0.11580 0.11870 0.11891 0.11984 0.12075 0.12254 0.12720 0.13321 0.13449 0.13569 0.13728 0.13938 0.14926 0.15073 0.15637 0.15842 0.15869 0.15990 0.15994 0.16006 0.16014 0.16063 0.16093 0.16120 0.17043 0.18859 0.19300 0.20339 0.20511 0.20573 0.21537 0.21720 0.21929 0.22025 0.22121 0.22243 0.23023 0.23348 0.23890 0.24987 0.25276 0.26272 0.29468 0.29971 0.30166 0.30772 0.30884 0.31290 0.31305 0.32012 0.32393 0.32484 0.32532 0.32585 0.32671 0.32775 0.32827 0.32875 0.32890 0.32896 0.32948 0.32994 0.33017 0.33101 0.33187 0.33430 0.33450 0.33473 0.33544 0.33647 0.33704 0.33713 0.33832 0.33936 0.34025 0.34107 0.34382 0.35314 0.37870 0.38499 0.38752 0.39867 0.40045 0.41214 0.42582 0.62828 0.84672 RFO step: Lambda=-1.54502389D-08. 1 2 3 0.00214007 0.00000196 0.00000000 0.00000116 0.00000001 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 R44 R45 R46 R47 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 A85 A86 A87 A88 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 3.30448 3.29953 3.00415 3.53504 3.30666 3.30419 3.00564 3.53419 2.81109 2.81338 2.81322 2.81446 2.92443 2.89139 2.09193 2.09214 2.90255 2.09310 2.09336 2.09412 2.09192 2.08528 2.09299 2.91219 2.08601 2.08605 2.91302 2.08592 2.08572 2.08631 2.08615 2.08684 2.08683 2.08599 2.08655 2.89248 2.09585 2.08611 2.88533 2.09199 2.09709 2.08413 2.08512 2.09145 2.08446 2.08463 2.09006 1.85300 2.01422 1.73935 1.93068 1.85361 2.05243 1.83700 2.00422 1.75240 1.92715 1.86094 2.06112 2.06828 2.04270 2.12408 2.09379 1.94879 1.91835 1.92863 1.89929 1.89736 1.86940 1.93502 1.92449 1.91757 1.90823 1.90263 1.87477 1.85841 1.90818 1.90557 1.94094 1.95491 1.89507 1.95658 1.81028 1.90082 1.94827 1.93095 1.91293 1.94821 1.87917 1.84527 1.95789 1.94839 1.87940 1.94717 1.87511 1.84781 1.95966 1.94866 1.87984 1.94699 1.93891 1.91770 1.88204 1.88890 1.88746 1.94753 1.93897 1.91796 1.88050 1.88929 1.88772 1.94236 1.93448 1.81151 1.93585 1.93904 1.89666 1.85690 1.91180 1.90622 1.95040 1.93756 1.90024 1.93974 1.92380 1.91992 1.90176 1.88794 1.88958 1.92956 1.92934 1.92290 1.88965 1.89601 1.89548 -1.64487 0.50069 2.71627 -0.68198 -2.87935 1.15822 3.02541 0.86932 -1.13586 1.10386 -1.05224 -3.05742 -1.06823 3.05886 1.05368 -1.67191 0.45116 2.68124 -0.80422 -2.97665 1.04703 2.98812 0.83324 -1.17180 1.07681 -1.07806 -3.08310 -1.10302 3.02529 1.02025 -2.92648 1.25820 -0.81273 1.41670 -2.76206 -0.72595 1.65605 -0.50704 -2.54027 2.92896 0.81804 -1.26169 -3.13727 -1.02144 1.04169 1.03639 -3.13096 -1.06783 -1.02316 1.09268 -3.12738 -3.12562 -1.04839 1.07567 -1.00502 1.07221 -3.08691 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-0.00037 -0.00047 -0.00047 -0.00036 -0.00046 -0.00039 -0.00028 -0.00039 -0.00015 -0.00011 -0.00014 -0.00013 -0.00009 -0.00012 -0.00012 -0.00008 -0.00011 -0.00004 -0.00002 -0.00006 -0.00007 -0.00005 -0.00008 -0.00004 -0.00001 -0.00005 0.00006 0.00006 0.00006 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00014 0.00010 0.00012 0.00011 0.00007 0.00009 0.00015 0.00012 0.00014 0.00033 0.00032 0.00037 0.00025 0.00025 0.00029 0.00023 0.00023 0.00027 3.30453 3.29942 3.00415 3.53506 3.30669 3.30424 3.00563 3.53417 2.81110 2.81340 2.81323 2.81448 2.92444 2.89138 2.09193 2.09215 2.90254 2.09310 2.09336 2.09411 2.09192 2.08528 2.09299 2.91218 2.08600 2.08606 2.91303 2.08592 2.08572 2.08629 2.08616 2.08685 2.08683 2.08599 2.08656 2.89246 2.09583 2.08610 2.88532 2.09198 2.09711 2.08414 2.08513 2.09144 2.08446 2.08463 2.09006 1.85291 2.01415 1.73944 1.93089 1.85354 2.05234 1.83702 2.00422 1.75242 1.92717 1.86087 2.06113 2.06822 2.04271 2.12411 2.09376 1.94868 1.91836 1.92861 1.89939 1.89737 1.86941 1.93505 1.92446 1.91759 1.90822 1.90262 1.87477 1.85851 1.90822 1.90555 1.94095 1.95484 1.89502 1.95656 1.81025 1.90084 1.94829 1.93095 1.91295 1.94831 1.87908 1.84523 1.95792 1.94833 1.87944 1.94717 1.87509 1.84784 1.95965 1.94866 1.87983 1.94701 1.93892 1.91768 1.88205 1.88891 1.88743 1.94752 1.93897 1.91796 1.88051 1.88929 1.88772 1.94228 1.93450 1.81154 1.93584 1.93903 1.89670 1.85686 1.91174 1.90630 1.95043 1.93760 1.90019 1.93973 1.92380 1.91993 1.90174 1.88795 1.88959 1.92952 1.92937 1.92289 1.88965 1.89600 1.89551 -1.64606 0.49967 2.71516 -0.68053 -2.87789 1.15970 3.02437 0.86823 -1.13693 1.10290 -1.05324 -3.05841 -1.06934 3.05770 1.05254 -1.67214 0.45097 2.68107 -0.80406 -2.97652 1.04718 2.98810 0.83325 -1.17179 1.07679 -1.07806 -3.08310 -1.10301 3.02532 1.02028 -2.92689 1.25770 -0.81318 1.41613 -2.76263 -0.72652 1.65654 -0.50651 -2.53982 2.93037 0.81947 -1.26021 -3.13738 -1.02156 1.04157 1.03621 -3.13115 -1.06802 -1.02334 1.09249 -3.12757 -3.12610 -1.04876 1.07520 -1.00550 1.07185 -3.08738 1.02498 3.10233 -1.05691 3.13449 1.11210 -1.02319 1.00913 -1.01326 3.13463 -1.03560 -3.05799 1.08991 -1.08709 1.01342 3.10124 1.02373 3.12423 -1.07113 3.13503 -1.04765 1.04017 -1.06825 1.03068 3.11908 1.03783 3.13676 -1.05802 -3.13208 -1.03314 1.05525 -1.20070 0.90961 2.99203 0.96159 3.07190 -1.12887 3.07320 -1.09968 0.98274 -1.07453 1.01762 3.11278 1.01136 3.10350 -1.08452 3.13647 -1.05457 1.04060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.008798 0.002140 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.235178e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 2 2 3 4 5 6 9 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 5 7 13 4 6 8 14 11 12 17 18 10 11 21 22 12 23 24 25 26 27 28 15 29 30 16 31 32 33 34 35 36 37 38 19 39 40 20 41 42 43 44 45 46 47 48 1.7487 1.746 1.5897 1.8707 1.7498 1.7485 1.5905 1.8702 1.4876 1.4888 1.4887 1.4893 1.5475 1.5301 1.107 1.1071 1.536 1.1076 1.1078 1.1082 1.107 1.1035 1.1076 1.5411 1.1039 1.1039 1.5415 1.1038 1.1037 1.104 1.1039 1.1043 1.1043 1.1039 1.1042 1.5306 1.1091 1.1039 1.5268 1.107 1.1097 1.1029 1.1034 1.1067 1.103 1.1031 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A85 A86 A87 A88 3 3 3 5 5 7 4 4 4 6 6 8 1 2 1 2 10 10 10 11 11 21 9 9 9 12 12 23 3 3 3 9 9 25 4 4 4 10 10 27 1 1 1 15 15 29 2 2 2 16 16 31 13 13 13 33 33 34 14 14 14 36 36 37 5 5 5 19 19 39 6 6 6 20 20 41 17 17 17 43 43 44 18 18 18 46 46 47 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 7 13 7 13 13 6 8 14 8 14 14 11 12 17 18 11 21 22 21 22 22 12 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 19 39 40 39 40 40 20 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 106.1689 115.4062 99.6575 110.6198 106.2043 117.5959 105.2525 114.8331 100.4054 110.4174 106.6243 118.0935 118.5039 117.0383 121.7006 119.9653 111.6575 109.9136 110.5023 108.8212 108.7107 107.109 110.8684 110.2653 109.8689 109.3337 109.0125 107.4162 106.4793 109.3307 109.1814 111.2079 112.0079 108.5796 112.1036 103.7213 108.9089 111.6278 110.6355 109.603 111.624 107.6685 105.726 112.1787 111.6343 107.6816 111.5646 107.4356 105.8719 112.2805 111.6498 107.7067 111.5543 111.0915 109.8763 107.8328 108.2258 108.1432 111.5851 111.095 109.8908 107.7448 108.2484 108.1583 111.289 110.8377 103.7921 110.9158 111.0986 108.6705 106.3923 109.538 109.2181 111.7494 111.0137 108.8759 111.139 110.2255 110.0032 108.963 108.1712 108.2648 110.5554 110.543 110.1738 108.269 108.6336 108.6033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 13 3 7 13 3 3 3 5 5 5 7 7 7 6 8 14 4 8 14 4 4 4 6 6 6 8 8 8 1 1 1 2 2 2 1 1 1 2 2 2 11 11 11 21 21 21 22 22 22 10 10 10 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 1 1 1 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 5 5 5 39 39 39 40 40 40 6 6 6 41 41 41 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 3 3 5 5 5 13 13 13 13 13 13 13 13 13 4 4 4 6 6 6 14 14 14 14 14 14 14 14 14 11 11 11 12 12 12 17 17 17 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 11 11 11 17 17 17 15 29 30 15 29 30 15 29 30 12 12 12 18 18 18 16 31 32 16 31 32 16 31 32 9 25 26 10 27 28 19 39 40 20 41 42 12 23 24 12 23 24 12 23 24 3 25 26 3 25 26 3 25 26 4 27 28 4 27 28 4 27 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 -94.2439 28.6877 155.631 -39.0744 -164.9744 66.3609 173.3434 49.8082 -65.0802 63.2464 -60.2889 -175.1773 -61.2052 175.2595 60.3711 -95.7931 25.8496 153.6235 -46.0784 -170.5497 59.9902 171.2067 47.7414 -67.1389 61.6969 -61.7684 -176.6487 -63.1984 173.3362 58.4559 -167.6747 72.0894 -46.5659 81.171 -158.2542 -41.5941 94.8849 -29.0511 -145.5469 167.8169 46.8703 -72.2895 -179.7524 -58.5241 59.6847 59.3806 -179.391 -61.1823 -58.6225 62.6058 -179.1854 -179.0851 -60.0682 61.6315 -57.5837 61.4332 -176.8671 58.7496 177.7664 -60.5339 179.6017 63.7254 -58.6161 57.8261 -58.0502 179.6083 -59.3287 -175.205 62.4535 -62.2828 58.0658 177.6917 58.6594 179.008 -61.3661 179.626 -60.0254 59.6005 -61.2099 59.0503 178.7066 59.4615 179.7217 -60.622 -179.4563 -59.1961 60.4602 -68.8028 52.1113 171.4235 55.0889 176.003 -64.6848 176.0725 -63.0135 56.2988 -61.5845 58.2868 178.3283 57.9323 177.8036 -62.1549 179.6936 -60.4351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 302.0723219999998 AuxInfo=1/0/N:19,20,15,16,17,18,13,14,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.1,14.1,19.4,20.4/rA:48P4P4OOOOO1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2;;s9;s3s9;s4s10;s1;s2;s13;s14;s5;s6;s17;s18;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.023482 0.000000 1.664958 6.834209 0.000000 7.468645 1.669804 6.094960 0.000000 1.654090 7.819696 2.635493 7.601612 0.000000 7.485959 1.655193 6.551978 2.598054 7.222290 0.000000 1.477676 8.388304 2.652366 7.822428 2.562287 7.614561 0.000000 7.936124 1.477144 6.781118 2.659016 7.510437 2.582179 8.517685 0.000000 3.862800 4.689593 2.340461 3.786789 4.333900 4.693949 4.494070 4.797241 0.000000 5.055536 3.358065 3.715434 2.436385 5.349176 3.317377 5.416197 3.804277 1.528442 0.000000 2.637952 5.744224 1.455169 4.959530 3.393298 5.341228 3.006064 5.937431 1.530488 2.524830 0.000000 6.319774 2.637821 4.846461 1.448580 6.524509 3.356571 6.846110 3.009857 2.514320 1.530959 3.878131 0.000000 1.863727 9.429173 2.677791 8.753505 2.842540 9.096187 2.892560 9.220605 4.981151 6.391448 4.036183 7.461197 0.000000 9.780735 1.862031 8.555397 2.688115 9.647332 2.843407 10.051370 2.890198 6.330314 4.918332 7.390152 4.037915 11.191626 0.000000 2.749102 10.585366 4.011891 10.045927 3.192500 10.131786 3.434283 10.311802 6.327252 7.671121 5.288965 8.792868 1.516702 12.383785 0.000000 10.581537 2.744522 9.501576 4.020924 10.257775 3.221143 10.807042 3.417655 7.401090 5.995837 8.345531 5.287216 12.081906 1.516992 13.170705 0.000000 2.688249 7.689923 3.076689 7.568649 1.445660 7.336060 3.903502 7.125507 4.441107 5.512485 3.964533 6.416103 3.290160 9.551172 3.680104 10.149199 0.000000 7.758465 2.658666 6.865143 2.966964 7.726409 1.454890 7.640424 3.903483 5.060716 3.602392 5.498957 3.868565 9.428696 3.247557 10.487293 3.712541 8.074803 0.000000 3.421382 6.295315 3.095376 6.268615 2.437025 6.092276 4.570302 5.642713 3.576779 4.448260 3.571671 5.159158 4.311056 8.154792 5.025713 8.754059 1.517446 6.975483 0.000000 7.092786 3.876970 6.493335 4.141428 7.020663 2.341173 6.762032 4.861055 5.131612 3.910238 5.142880 4.673777 8.875402 4.717318 9.790728 4.994496 7.580747 1.518353 6.691828 0.000000 3.862631 4.763805 2.428206 4.133806 3.988981 4.894081 4.777395 4.522279 1.116965 2.189049 2.159686 2.797886 4.846463 6.513765 6.118905 7.490638 3.754828 5.544956 2.698735 5.644969 0.000000 4.307929 5.243850 2.659945 4.076202 5.030038 5.475965 4.986856 5.388610 1.107270 2.188972 2.170269 2.734320 5.089733 6.736918 6.544334 7.945949 5.079602 5.754861 4.320681 5.965766 1.768883 0.000000 5.369191 3.780661 4.108819 2.656349 5.882931 3.546370 5.464965 4.553098 2.184018 1.108114 2.749745 2.168629 6.747763 5.067212 8.037799 6.190007 6.262620 3.366500 5.350418 3.611914 3.113703 2.592865 0.000000 5.058462 3.053593 3.979647 2.703992 5.060885 2.596373 5.340770 3.435552 2.175917 1.112014 2.783574 2.184135 6.582316 4.742812 7.719753 5.583054 5.256375 3.059721 4.147511 3.163220 2.526642 3.106078 1.766242 0.000000 2.722923 5.560631 2.125820 5.053823 3.076711 4.876397 2.829353 5.762270 2.201280 2.707736 1.106554 4.173654 4.433959 7.235586 5.466318 8.023690 3.815108 5.040909 3.419448 4.452780 2.629317 3.103157 2.936221 2.511604 0.000000 3.053235 6.258650 2.074892 5.281656 4.151951 5.814365 3.028429 6.657864 2.206059 2.959939 1.106566 4.309578 4.314779 7.755527 5.585694 8.782660 4.898546 5.705916 4.651847 5.313865 3.086250 2.462014 2.766443 3.383291 1.810667 0.000000 6.690927 3.482059 5.109126 1.995906 7.109001 4.321169 7.231405 3.909468 2.840962 2.201085 4.230041 1.108279 7.649501 4.553514 9.065096 5.942952 7.006986 4.629106 5.838657 5.485115 3.257547 2.609788 2.514677 3.116859 4.752012 4.469055 0.000000 6.399434 2.732019 4.949681 2.117411 6.394717 3.657232 7.120168 2.518231 2.781082 2.207515 4.226756 1.109062 7.437406 4.262310 8.720668 5.380575 6.047942 4.505384 4.675637 5.286812 2.603903 3.054337 3.112356 2.589527 4.494619 4.867715 1.808291 0.000000 2.486360 9.234650 2.753548 8.562603 3.142172 9.082000 3.775244 8.897775 4.831376 6.314627 4.207646 7.199165 1.106584 11.006382 2.186806 11.926280 3.091635 9.545011 3.969410 9.144218 4.512866 4.845980 6.805660 6.570405 4.722571 4.635755 7.346607 7.044886 0.000000 2.463588 9.807799 2.987462 8.964641 3.787773 9.507599 3.138106 9.721511 5.194288 6.608740 4.229887 7.673447 1.110661 11.500823 2.176746 12.482801 4.327175 9.711090 5.199792 9.188288 5.249804 5.113480 6.822529 6.941035 4.789600 4.238272 7.722548 7.766486 1.761193 0.000000 9.916490 2.486341 8.684485 2.772002 9.937412 3.119094 10.059938 3.775785 6.452874 4.976378 7.424648 4.219205 11.355332 1.106311 12.582013 2.186044 9.979087 3.005845 8.651281 4.515520 6.816165 6.792947 4.880562 4.901535 7.299620 7.635037 4.589588 4.699573 11.242902 11.574143 0.000000 10.296425 2.464716 8.967890 2.994982 10.195076 3.790467 10.678664 3.145532 6.680387 5.373415 7.887374 4.230247 11.585786 1.110829 12.829228 2.176513 9.984744 4.268366 8.545817 5.748599 6.800253 6.948077 5.590682 5.362459 7.858356 8.263355 4.559043 4.330570 11.308650 11.872136 1.761294 0.000000 2.969318 10.456813 4.280789 10.084726 2.795221 9.974408 3.757908 10.070809 6.485284 7.766664 5.517352 8.861440 2.197109 12.291084 1.099763 12.977080 3.096962 10.442631 4.570690 9.724144 6.129465 6.839709 8.238927 7.683937 5.537950 5.991177 9.245760 8.688265 2.592203 3.115455 12.570117 12.753908 0.000000 2.975811 10.982528 4.439351 10.436160 3.549276 10.388237 3.155190 10.822006 6.763481 8.016935 5.544891 9.254701 2.191387 12.750557 1.102158 13.511345 4.361052 10.618985 5.695400 9.797222 6.695528 7.024502 8.261371 8.021745 5.619144 5.694656 9.543431 9.287080 3.117072 2.542313 12.880796 13.266312 1.772626 0.000000 3.746370 11.458866 4.821658 10.866271 4.205359 11.094409 4.454705 11.138580 7.110592 8.520379 6.171082 9.561177 2.163884 13.255246 1.099621 14.083799 4.474615 11.473168 5.809910 10.828617 6.866480 7.206082 8.900697 8.643755 6.452989 6.428575 9.756382 9.450751 2.515332 2.524538 13.464447 13.645199 1.762805 1.760020 0.000000 10.301928 2.965770 9.354211 4.292745 9.937473 2.829032 10.409053 3.737522 7.383041 5.954165 8.150649 5.519226 11.900678 2.198037 12.919657 1.099943 9.943185 3.174707 8.621002 4.264843 7.519188 8.036776 6.080083 5.388681 7.701373 8.570505 6.278314 5.693335 11.835492 12.322862 2.591313 3.115899 12.705045 13.185973 13.878537 0.000000 10.702538 2.970986 9.645631 4.443378 10.237539 3.595767 11.042943 3.134897 7.603479 6.309066 8.600519 5.536787 12.151672 2.192097 13.196185 1.102188 9.991403 4.414800 8.556935 5.589055 7.530014 8.181149 6.677695 5.841162 8.265999 9.155996 6.254732 5.406532 11.927198 12.629563 3.116818 2.543003 12.926715 13.599318 14.087870 1.773057 0.000000 11.618924 3.742492 10.514288 4.832925 11.335716 4.227637 11.808040 4.440352 8.371579 6.939272 9.328065 6.171727 13.118408 2.164049 14.228669 1.099758 11.241995 4.495604 9.845037 5.790023 8.506270 8.856205 7.046097 6.589662 9.029810 9.704678 6.717100 6.313321 12.965293 13.485914 2.514741 2.523196 14.055316 14.557091 15.140098 1.762403 1.759707 0.000000 2.835614 8.332771 3.150164 8.064394 2.117544 8.128823 4.223695 7.739693 4.732069 5.990304 4.324915 6.800462 2.767324 10.183856 3.187483 10.880167 1.104215 8.857376 2.193280 8.445740 4.026714 5.152546 6.735201 5.915648 4.432358 5.173031 7.248441 6.403627 2.289540 3.801761 10.603466 10.530810 2.697145 4.076187 3.783604 10.751102 10.717799 11.963384 0.000000 3.502150 8.281701 4.136175 8.342495 1.983522 7.841146 4.527024 7.631143 5.439892 6.385652 4.938281 7.274579 4.037212 10.136392 4.043857 10.596887 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12.799417 0.000000 3.620538 10.002537 4.254928 9.755050 2.053877 9.749109 4.783304 9.349018 6.228228 7.419037 5.211359 8.545813 4.086920 11.869430 4.293191 12.579125 1.103920 10.407376 2.185856 10.092423 5.886708 6.723674 7.923485 7.220573 4.868427 5.847011 9.000622 8.324762 3.770277 5.143449 12.245459 12.165618 3.516402 4.948672 5.034671 12.433750 12.346345 13.664381 1.797935 0.000000 8.080802 2.948047 6.924389 2.681355 8.806347 2.132247 7.804627 4.349546 4.943735 3.441202 5.462647 3.608534 9.494059 3.637187 10.777533 4.526888 9.216395 1.107036 8.380532 2.193046 5.579004 5.425646 2.953920 3.255946 5.388387 5.249571 4.160971 4.438109 9.712594 9.268884 3.153137 4.457038 11.140952 10.730184 11.605997 4.187428 5.231792 5.261923 9.433477 10.212635 0.000000 9.684369 3.141445 8.521053 3.664769 10.239148 2.130196 9.428536 4.554346 6.510374 4.979870 7.055588 4.903802 11.160094 3.109593 12.437434 3.441051 10.548760 1.109734 9.547364 2.185857 6.983990 7.070947 4.684512 4.578030 6.821488 6.932522 5.537327 5.514120 11.328988 10.995451 2.602312 4.150175 12.731275 12.408538 13.292724 2.825131 4.291165 4.041008 10.826787 11.499480 1.803312 0.000000 3.482032 6.915278 2.783997 6.783036 2.836486 6.765444 4.592243 6.252586 3.670877 4.618325 3.026114 5.661828 4.637009 8.781073 5.686803 9.490253 2.185572 7.563719 1.102872 7.464900 3.189725 4.473265 5.312703 4.282676 2.444029 3.982157 6.288595 5.386555 4.300863 5.276908 9.203933 9.082279 5.448396 6.227726 6.513548 9.392474 9.264572 10.571076 2.512766 3.105132 7.416993 8.623905 0.000000 4.017775 8.066605 4.031747 8.122817 2.692080 7.592204 4.838061 7.438293 5.203712 5.970031 4.236271 7.157307 5.327290 9.925703 5.979742 10.463347 2.174417 8.309606 1.103400 7.892998 4.891268 6.044458 6.508047 5.453530 3.422913 4.937423 7.857996 6.959957 5.157039 6.159979 10.330292 10.360751 5.467539 6.401131 6.905158 10.206445 10.230794 11.564294 3.100373 2.549240 8.300747 9.377768 1.795747 0.000000 4.635197 8.247206 4.306911 8.314717 3.443781 8.128034 5.854048 7.344823 5.372510 6.312916 4.794272 7.219949 5.449633 10.088554 6.210778 10.649152 2.174094 9.056106 1.106748 8.896441 4.725735 6.113602 7.068858 5.902001 4.204575 5.725287 7.868707 6.776415 4.920301 6.285344 10.626543 10.354727 5.695983 6.893656 6.939114 10.557678 10.277002 11.736452 2.558747 2.504812 9.024766 10.085595 1.789560 1.791045 0.000000 7.389404 4.266150 6.593280 4.546956 7.714085 2.674590 6.987648 5.097258 5.265100 4.104204 5.148461 4.968962 9.094979 5.403732 10.184567 5.810357 8.190995 2.175009 7.254350 1.103048 5.825199 6.068814 3.762197 3.390004 4.625315 4.950141 5.771608 5.571983 9.380239 9.130408 5.234648 6.346499 10.336066 10.081198 11.155039 5.131163 6.257683 6.701774 8.687475 9.039108 2.529613 3.102489 6.502817 6.868276 7.949570 0.000000 9.090309 4.376178 8.225937 5.168555 9.287202 2.646817 8.746115 5.237796 6.729406 5.433447 6.788559 5.951281 10.796826 5.049977 11.902926 4.998095 9.631341 2.174922 8.538329 1.103141 7.148928 7.550784 5.214392 4.643720 6.206570 6.688449 6.809856 6.431305 11.016042 10.855674 4.917956 6.119242 12.006941 11.831134 12.876169 4.086650 5.475327 5.786090 10.148293 10.436659 3.106252 2.535562 7.813907 8.101038 9.095903 1.787884 0.000000 8.836647 4.941520 8.078670 5.157394 9.312410 3.392196 8.246672 6.112014 6.622959 5.319006 6.610706 5.927328 10.498492 5.511324 11.566573 5.818328 9.893375 2.172395 9.020680 1.106012 7.288940 7.262748 4.747368 4.819281 6.243972 6.232652 6.567858 6.670800 10.864971 10.417508 5.043948 6.525753 11.800473 11.361109 12.518725 5.032069 6.514168 6.486551 10.368795 10.748323 2.552102 2.526131 8.256400 8.628642 9.737165 1.794320 1.794055 0.000000 0.5475573 0.0792373 0.0786365 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= 256 256 256 256 256 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 82312 LenC2= 13172 LenP2D= 38267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.69D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 253 253 253 253 254 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1605.64978093087 -1605.49646828333 0.153312647541 -1606.14905920063 -0.652590917301 -1606.45628268276 -0.307223482132 -1606.50965924002 -0.053376557263 -1606.51665671495 -0.006997474929 -1606.51727784528 -0.000621130330 -1606.51731843214 -0.000040586858 -1606.51732355356 -0.000005121419 -1606.51716146089 0.000162092668 -1606.51716009163 0.000001369267 -1606.51716202614 -0.000001934513 -1606.51716208547 -0.000000059326 -1606.51716210775 -0.000000022288 -1606.51716211000 -0.000000002248 -1606.51716211010 -0.000000000104 -1606.51716211014 -0.000000000037 -1606.51716211 17 1.601731567221e+03 -7.893693206521e+03 2.630479738786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.27054460e-01 -3.62480776e-01 1.09593343e+00 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 15 15 8 8 8 8 8 8 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 0.049585800 -0.073074588 0.042767647 -0.074411200 0.051643521 0.044333652 -0.005512518 -0.011019861 0.018268418 -0.004858648 0.005047750 0.023973412 0.000634644 -0.002070115 -0.026367451 0.004893463 0.014223487 -0.023873900 -0.020491132 0.120197449 -0.022055718 0.054508492 -0.103479664 -0.041975301 -0.000850377 -0.000598942 -0.000422592 0.000046471 -0.000908594 -0.001397743 -0.011749795 -0.008053538 0.012715823 0.010278306 0.005869733 0.017281538 0.000605169 -0.000742332 0.006587372 -0.002721190 -0.002471625 0.006471845 0.018570535 0.002321013 -0.004794563 -0.015740845 -0.004451948 -0.010675098 0.002213126 -0.013810498 -0.021203684 -0.000859513 0.015178200 -0.007799587 -0.008568805 -0.005617417 0.004856079 0.001094074 0.006329109 -0.004890128 -0.006767624 0.007804508 0.003749787 -0.000360651 0.002050889 0.000293507 0.000225817 -0.000631732 0.002923137 0.000894768 -0.003870349 0.002636395 -0.000678375 0.000158632 -0.000601450 -0.004567599 0.000687379 -0.002801541 0.007644274 -0.000443257 -0.002418551 0.000028717 0.001617319 -0.001292568 -0.003785795 0.001117812 -0.003557433 -0.005049092 0.000905843 -0.005257910 0.005477211 0.001252613 -0.002707550 0.006030131 0.001402450 -0.003654070 -0.002304897 -0.001679384 -0.002518403 -0.002820565 0.001805379 -0.000459932 0.003354409 -0.001326313 0.002200674 0.002481842 0.002740202 -0.001402938 0.003098787 -0.001069153 0.000053403 -0.003826599 0.000105308 0.001319852 0.001419258 -0.002144027 0.001724716 -0.000604394 -0.007132600 0.005964137 -0.002045132 -0.000283492 -0.000815609 -0.001109732 0.003925686 0.002018130 0.007048816 -0.001403436 -0.004567993 0.000063409 0.001580907 -0.004222110 0.001745743 -0.006570158 -0.001977753 0.003432308 -0.000531275 0.003536643 -0.003138631 -0.001094993 -0.001194052 -0.002552461 0.006514104 0.001229462 0.120197449 0.019870774 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1606.57699639455 -1606.57702498069 -0.000028586137 -1606.57702277082 0.000002209864 -1606.57702534611 -0.000002575282 -1606.57702536098 -0.000000014870 -1606.57702538552 -0.000000024545 -1606.57702538670 -0.000000001185 -1606.57702538675 -0.000000000048 -1606.57702538672 0.000000000032 -1606.57702539 9 1.599884290313e+03 -7.672206489192e+03 2.521223419030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.481851 -76.479584 -18.786645 -18.784486 -18.782142 -18.778497 -18.735171 -18.731543 -9.959529 -9.958828 -9.954319 -9.953285 -9.932346 -9.929051 -9.907104 -9.905069 -9.904097 -9.902958 -9.894522 -9.890740 -6.453267 -6.450796 -4.670504 -4.669761 -4.668141 -4.667400 -4.667292 -4.664875 -0.955258 -0.952087 -0.920355 -0.917675 -0.868763 -0.865686 -0.733743 -0.722900 -0.717593 -0.690699 -0.686981 -0.661992 -0.612575 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0.287802 0.290142 0.293916 0.295358 0.305120 0.310275 0.315090 0.319745 0.325145 0.336176 0.342162 0.344095 0.370104 0.380358 0.384730 0.395344 0.407200 0.414205 0.418777 0.433890 0.440650 0.454537 0.463766 0.468092 0.486117 0.496737 0.507720 0.520255 0.540410 0.562491 0.589601 0.604016 0.620067 0.651225 0.662605 0.682120 0.727233 0.733985 0.745539 0.751909 0.763652 0.788507 0.793723 0.800859 0.818251 0.827926 0.837917 0.844654 0.858423 0.869129 0.874379 0.876497 0.884211 0.919072 0.932132 0.939610 0.952649 0.953760 0.967631 0.972005 0.988967 0.994022 1.008877 1.024529 1.027950 1.037631 1.040717 1.046663 1.059047 1.066150 1.071005 1.071987 1.081613 1.086388 1.089187 1.092877 1.097365 1.106836 1.129796 1.134056 1.144849 1.148479 1.164285 1.172863 1.194171 1.228350 1.248413 1.251057 1.261064 1.281304 1.316982 1.404634 1.526196 1.544594 1.564001 1.588952 1.724930 1.732143 4.674643 4.686735 4.736216 4.741921 4.793858 4.812258 6.273775 6.284151 22.457867 22.475271 22.483746 22.523407 22.526997 22.551397 22.612592 22.612736 22.618777 22.621193 22.626413 22.661631 41.460542 41.461048 41.486243 41.495949 41.544824 41.548684 166.640702 166.654062 106.132722 106.132794 29.118111 29.118078 29.118071 29.118070 29.119145 29.119143 15.960475 15.960705 15.959542 15.959650 15.955629 15.955658 15.957627 15.957304 15.957270 15.957602 15.956619 15.956720 15.606014 15.606303 14.672318 14.670105 14.672515 14.673916 14.670235 14.674548 2.477337 2.482323 2.640397 2.642093 2.811610 2.808036 1.480602 1.474869 1.454739 1.556285 1.552973 1.673247 1.703835 1.620552 1.514405 1.557049 1.585357 1.342585 1.806630 1.836022 1.496768 1.589017 1.208927 1.233471 1.151962 1.040682 1.069548 1.113495 1.191960 1.198346 1.408136 1.467760 1.507410 1.447491 1.536806 1.541748 1.586402 1.245468 1.347215 1.287860 1.277465 1.317030 1.280821 1.259918 1.510540 1.178933 1.367077 1.502356 1.580676 1.770670 1.787187 2.006321 2.040640 2.193499 2.135165 2.154269 2.235532 2.281694 2.275216 2.182648 2.196181 3.166556 3.159749 2.452707 2.474889 2.112726 2.127831 1.767812 1.729617 1.462357 1.417217 1.123952 1.343593 1.621309 1.592356 1.375014 1.322905 1.672493 1.605754 1.331255 1.423929 1.244453 1.212412 1.301537 1.201804 1.261228 1.234144 1.131992 1.149338 1.119858 1.183344 1.199765 1.149906 1.064274 1.216398 1.083916 1.258940 1.251160 1.196691 1.320245 1.144322 1.378409 1.506352 1.375987 1.418182 1.412874 1.649881 1.660127 1.298426 1.309397 1.369770 1.422137 1.454057 1.409956 1.373141 1.449913 1.413251 1.568861 1.465013 1.549441 1.548953 1.339914 1.639973 1.486368 1.595058 1.487574 1.674905 1.689225 1.839256 1.944103 1.916967 2.112561 2.154078 2.365560 2.189033 2.435074 2.025115 2.207509 2.379379 2.139772 2.224780 2.347755 2.382472 2.595625 2.321838 1.953851 2.403922 2.256672 2.317469 2.393356 2.300667 2.401045 2.421887 2.388366 2.620059 2.697713 2.624357 2.670957 2.546879 2.702956 2.729970 2.672112 2.798659 2.719768 2.744901 2.783577 2.847654 2.907946 2.951558 2.843843 2.997438 2.933215 3.009952 2.991244 2.985991 2.982912 2.977247 3.065621 2.905950 2.951530 2.891854 2.876244 2.658331 2.675198 2.802867 2.630777 2.648588 2.683526 2.633652 2.729504 2.693203 2.668628 2.624651 2.614406 2.730865 2.701350 2.730191 2.747245 2.655207 2.712039 2.689662 2.875042 2.790344 2.845597 2.753330 2.832937 2.791757 2.717564 2.789876 3.335926 4.870113 4.876183 4.900883 4.682186 5.255998 5.155390 11.472826 11.475772 11.520281 11.521792 11.465740 11.467873 25.469389 25.478881 57.408804 57.406221 57.404994 57.410192 57.409963 57.401415 57.381091 57.382209 57.382331 57.386912 57.383349 57.375917 105.850244 105.850441 105.849693 105.849145 105.844311 105.843582 431.459080 431.476398 1.599884290313D+03 PT16880.200S 2018-02-22T23:03:00.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 P P O O O O O O 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 1.334475 1.327318 -0.543780 -0.523205 -0.491533 -0.508347 -0.623006 -0.621678 -0.378744 -0.356412 -0.281983 -0.352655 -0.696356 -0.680201 -0.660271 -0.659595 -0.267837 -0.234323 -0.657165 -0.686077 0.204085 0.218579 0.198418 0.242046 0.227430 0.235543 0.226660 0.246546 0.250877 0.279362 0.255960 0.277007 0.241509 0.250346 0.230620 0.233922 0.251051 0.232538 0.202645 0.227344 0.236830 0.210546 0.239372 0.237005 0.219497 0.232316 0.242636 0.210684 0.00000 -18.77850 -18.73517 -18.73154 -9.95953 -9.95883 -9.95432 -9.95328 -9.93235 -9.92905 -9.90710 -9.90507 -9.90410 -9.90296 -9.89452 -9.89074 -6.45327 -6.45080 -4.67050 -4.66976 -4.66814 -4.66740 -4.66729 -4.66487 -0.95526 -0.95209 -0.92035 -0.91768 -0.86876 -0.86569 -0.73374 -0.72290 -0.71759 -0.69070 -0.68698 -0.66199 -0.61258 -0.59612 -0.57148 -0.57020 -0.56615 -0.53706 -0.51361 -0.50709 -0.46289 -0.45945 -0.44474 -0.43852 -0.43380 -0.43009 -0.41844 -0.41694 -0.41449 -0.40716 -0.39098 -0.37961 -0.37546 -0.37057 -0.36244 -0.35920 -0.35514 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74230 1.22723 0.95504 1.02596 1.04024 0.31227 1.82955 1.83095 1.82823 0.16549 0.16455 0.16598 0.55758 0.57720 0.53973 0.32229 0.11191 0.30722 0.74230 1.22723 0.95509 1.02578 1.03831 0.32013 1.83212 1.82981 1.82692 0.16448 0.16505 0.16641 0.59501 0.56078 0.52074 0.31578 0.15829 0.27168 1.13244 0.85938 0.93409 0.97399 0.96173 1.18232 1.24975 0.26580 0.48130 0.50509 1.13245 0.85937 0.93735 0.95496 1.01611 1.24123 1.13493 0.31291 0.50260 0.43319 1.13246 0.85936 0.93912 0.95303 1.28009 1.01214 1.09924 0.51412 0.29928 0.41532 1.13248 0.85934 0.93828 0.97023 1.28783 0.97281 1.12610 0.50868 0.26273 0.44924 1.13272 0.85904 0.96543 1.01416 1.17420 0.94442 1.19303 0.49746 0.35000 0.49918 1.13272 0.85905 0.96507 1.01496 1.15515 0.99740 1.15957 0.48141 0.38719 0.47593 1.17427 0.81422 0.72391 0.62044 0.85370 0.90819 0.90557 0.05637 0.15439 0.16232 1.17428 0.81426 0.72592 0.61479 0.85554 0.90333 0.91018 0.05888 0.14182 0.15843 1.17444 0.81418 0.74521 0.62555 0.68104 0.94540 0.94401 0.00431 0.16848 0.16123 1.17445 0.81415 0.74579 0.62623 0.67203 0.95236 0.94380 0.03117 0.17134 0.18271 1.17424 0.81426 0.71379 0.75253 0.86337 0.93206 0.89640 0.11009 0.21860 0.20860 1.17423 0.81427 0.71344 0.75647 0.83893 0.94450 0.90957 0.12131 0.24498 0.16741 1.17422 0.81442 0.72264 0.68712 0.85242 0.92732 0.93110 0.12301 0.19959 0.20308 1.17422 0.81442 0.72263 0.68739 0.88825 0.93354 0.88894 0.16751 0.20722 0.14983 1.17447 0.81424 0.75114 0.59102 0.93455 0.68008 0.94943 0.13099 0.05063 0.16081 1.17445 0.81426 0.74861 0.60523 0.93986 0.68981 0.93949 0.15630 0.02080 0.13480 1.17424 0.81438 0.72850 0.67840 0.87777 0.91597 0.92213 0.13978 0.19277 0.20723 1.17423 0.81435 0.72733 0.67877 0.93006 0.90142 0.88378 0.22680 0.17291 0.14829 0.51110 0.27139 0.51148 0.28078 0.51186 0.28826 0.51061 0.25551 0.51518 0.27625 0.51181 0.24504 0.51494 0.25922 0.51004 0.25145 0.50596 0.24425 0.50472 0.21700 0.50579 0.23807 0.50456 0.21512 0.50807 0.25355 0.50696 0.24455 0.50901 0.26478 0.50823 0.25728 0.50700 0.24368 0.50889 0.26259 0.51586 0.28758 0.51491 0.25911 0.51335 0.25961 0.51650 0.28141 0.51085 0.24886 0.50756 0.25529 0.50681 0.28305 0.50834 0.25836 0.50815 0.25873 0.50698 0.28650 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 46 47 48 P P O O O O O O 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 1.296276 1.284100 -0.545887 -0.525102 -0.504156 -0.507706 -0.629643 -0.628446 -0.373382 -0.357408 -0.263849 -0.314036 -0.683938 -0.685109 -0.634911 -0.633946 -0.237353 -0.223613 -0.651172 -0.657947 0.217507 0.207740 0.199880 0.233888 0.208562 0.243153 0.225843 0.238509 0.249794 0.278283 0.256138 0.280321 0.238387 0.248488 0.226212 0.234498 0.249321 0.228522 0.196560 0.225979 0.227038 0.202087 0.240291 0.237150 0.210140 0.233299 0.233121 0.206517 0.00000 -5.84298241e-01 -3.87581116e-01 1.13071174e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4851 -0.9851 2.8740 3.3817 -99.8845 -156.1819 -135.7397 -26.4489 1.8309 1.2135 30.7175 -25.5799 -5.1376 -26.4489 1.8309 1.2135 -86.9668 -14.3559 -145.7939 -42.5994 -58.1327 22.1728 8.0329 -7.3889 -45.4643 42.8735 -12780.7230 -1946.4476 -1420.7905 -1114.0661 299.0665 -1307.2864 44.7912 231.1319 52.9842 -2916.2720 -2695.4455 -516.1141 66.4417 54.0927 -340.0653 0 -1606.5770254 7.951E-9 7.614E-6 22.8377387,-19.0180257,-3.819713,-19.6640977,1.3612521,0.9022227 C01[X(C12H28O6P2)] -0.5842982 -0.3875811 1.1307117 @ 0.000023212 0.000022558 -0.000023238 0.000010099 -0.000034666 0.000018758 -0.000015409 -0.000016122 0.000011238 0.000003503 -0.000005337 0.000000811 0.000005343 -0.000008778 0.000006115 0.000008545 0.000022139 -0.000015392 -0.000005780 -0.000010533 0.000010950 -0.000015385 0.000020496 0.000006901 0.000013499 -0.000000397 0.000001995 -0.000004188 0.000001138 -0.000004677 -0.000009345 0.000006858 -0.000008084 -0.000008160 0.000012168 -0.000004118 0.000010233 0.000005669 -0.000011700 0.000003577 0.000006188 0.000000190 -0.000000949 -0.000009465 -0.000004739 -0.000005447 0.000002820 -0.000001118 -0.000010999 -0.000002324 0.000004508 -0.000004425 -0.000003320 -0.000009335 0.000005175 -0.000015526 -0.000005275 -0.000002866 -0.000001175 -0.000004940 -0.000004356 -0.000004894 0.000005486 -0.000002972 0.000000799 -0.000001172 0.000000883 0.000000658 0.000004074 0.000001849 -0.000001128 -0.000000519 -0.000007633 0.000001877 0.000005925 0.000001248 -0.000004099 -0.000000296 0.000000254 0.000001143 -0.000001007 0.000003367 -0.000002681 0.000004120 -0.000006744 0.000004745 -0.000004688 0.000003918 0.000003939 0.000001676 0.000002308 0.000002037 0.000002137 0.000001543 0.000000732 0.000001381 -0.000002033 -0.000000681 0.000003334 -0.000000474 0.000001201 -0.000001361 0.000004069 -0.000001962 0.000002051 -0.000000836 0.000001221 0.000000857 0.000000000 0.000001096 0.000002141 -0.000001202 0.000000730 0.000003206 0.000004725 -0.000005397 -0.000008540 0.000000090 -0.000002650 0.000003019 -0.000000243 -0.000001587 -0.000000682 -0.000000100 0.000002845 0.000006298 -0.000003017 0.000002983 0.000003541 0.000001896 -0.000001322 -0.000004899 -0.000000911 0.000006219 0.000004293 0.000002382 0.000001259 -0.000000932 0.000000118 -0.000001515 0.000002234 0.000001635 0.000002037 -0.000000528 302.0723219999998 AuxInfo=1/0/N:19,20,15,16,17,18,13,14,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.1,14.1,19.4,20.4/rA:48P4P4OOOOO1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2;;s9;s3s9;s4s10;s1;s2;s13;s14;s5;s6;s17;s18;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000257667 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C12H28O6P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.0723219999998 0 1 AuxInfo=1/0/N:19,20,15,16,17,18,13,14,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.1,14.1,19.4,20.4/rA:48P4P4OOOOO1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2;;s9;s3s9;s4s10;s1;s2;s13;s14;s5;s6;s17;s18;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8883.inp" -scrdir="/scratch/" chk=000257667-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257667 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 31 31 16 16 16 16 16 16 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 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000301 0.000061 0.089131 0.024974 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.081423e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1944.5218332283 272 616 272 89 89 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 48 48 48 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 0 0 0 302.0723219999998 AuxInfo=1/0/N:19,20,15,16,17,18,13,14,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.1,14.1,19.4,20.4/rA:48P4P4OOOOO1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2;;s9;s3s9;s4s10;s1;s2;s13;s14;s5;s6;s17;s18;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.594263 0.000000 1.748656 7.080792 0.000000 7.814152 1.749807 6.267283 0.000000 1.746038 9.075810 2.794084 8.604435 0.000000 8.344144 1.748504 7.064416 2.780084 8.709801 0.000000 1.589725 8.857990 2.823180 8.020196 2.744248 8.374424 0.000000 8.468054 1.590515 6.900914 2.815889 8.728588 2.743604 8.988232 0.000000 4.063923 4.813396 2.417688 3.871904 4.967711 5.068876 4.629721 4.807954 0.000000 5.315026 3.459111 3.817416 2.509292 6.131252 3.641213 5.575743 3.815438 1.547544 0.000000 2.784485 5.832778 1.487563 5.054930 3.676582 5.670743 3.215704 5.848874 1.530057 2.546311 0.000000 6.585362 2.765276 4.955924 1.488778 7.425138 3.658960 6.969810 3.158031 2.539203 1.535966 3.903345 0.000000 1.870662 9.811865 2.766712 8.872363 2.893268 9.806759 2.963403 9.606129 5.037573 6.477860 4.145814 7.511545 0.000000 10.347715 1.870213 8.824583 2.782379 10.912875 2.902768 10.530082 2.971361 6.480509 5.083445 7.566105 4.141780 11.515422 0.000000 2.828243 11.244022 4.170544 10.335684 3.355808 11.125659 3.489036 11.041397 6.509576 7.903497 5.476988 9.005457 1.541062 12.965526 0.000000 11.362170 2.827220 9.889357 4.179926 11.749696 3.348246 11.541866 3.515565 7.639445 6.249002 8.610757 5.466573 12.631379 1.541503 14.050135 0.000000 2.827830 9.007423 3.195920 8.689593 1.488691 8.809965 4.122498 8.407005 5.126183 6.340435 4.143989 7.460998 3.508719 10.868352 4.088097 11.638224 0.000000 8.598056 2.806566 7.461906 3.195525 9.131073 1.489345 8.361732 4.119068 5.534885 4.037811 5.990224 4.204040 10.103287 3.424728 11.366249 3.956572 9.457836 0.000000 3.657141 7.936136 3.449901 7.867471 2.492721 7.695998 4.784865 7.227365 4.719380 5.688611 3.911163 6.763380 4.710583 9.803264 5.503957 10.443182 1.530633 8.480676 0.000000 8.411742 4.072091 7.531365 4.506162 8.787821 2.415145 8.006124 5.111809 5.985917 4.659396 6.060923 5.240681 10.074594 4.854250 11.203017 5.133724 9.228720 1.526849 8.252718 0.000000 4.346246 4.864125 2.619634 4.168999 4.972121 5.307903 5.212137 4.498462 1.107002 2.187999 2.158566 2.780456 5.173710 6.581117 6.662389 7.658082 4.802483 6.033441 4.263885 6.531513 0.000000 4.215569 5.400080 2.627827 4.170687 5.398541 5.826216 4.764041 5.500106 1.107114 2.195620 2.157215 2.783505 4.843874 6.904243 6.347986 8.189748 5.627187 6.163216 5.465731 6.724886 1.781084 0.000000 5.432556 3.880161 4.147255 2.743241 6.415347 3.784687 5.383366 4.584659 2.192972 1.107621 2.790732 2.170827 6.652335 5.301664 8.008371 6.504745 6.857491 3.752293 6.327550 4.288943 3.107038 2.557534 0.000000 5.532310 3.103127 4.136451 2.750044 6.058696 2.950473 5.787846 3.319809 2.187989 1.107757 2.793866 2.166775 6.888477 4.883747 8.253351 5.832767 6.192170 3.564678 5.318881 4.011628 2.533437 3.108957 1.785621 0.000000 3.113936 5.678959 2.128899 5.226293 3.485104 5.299098 3.508596 5.585909 2.189941 2.813098 1.108161 4.234406 4.709181 7.485359 5.913547 8.365225 3.856241 5.723501 3.304817 5.610328 2.522943 3.091616 3.152779 2.604574 0.000000 2.908383 6.167227 2.126120 5.246630 4.059682 5.842658 2.775771 6.443127 2.199078 2.837187 1.106999 4.252724 4.321632 7.793159 5.533583 8.878441 4.839477 5.882518 4.758837 5.856131 3.098092 2.526717 2.628619 3.189866 1.798665 0.000000 6.755850 3.628212 5.142693 2.052680 7.798085 4.592264 7.117013 4.111504 2.837216 2.196878 4.248809 1.103484 7.471511 4.688119 8.976014 6.132290 7.900265 4.925649 7.382084 6.011167 3.193082 2.630532 2.518567 3.097857 4.815407 4.473522 0.000000 6.783833 2.840872 5.075985 2.124114 7.452227 3.985566 7.389937 2.655355 2.782551 2.187452 4.208752 1.107562 7.620483 4.278753 9.134886 5.479087 7.266320 4.842895 6.478759 5.864687 2.564138 3.118481 3.096947 2.529491 4.438559 4.796935 1.806780 0.000000 2.443641 9.694984 2.825422 8.826649 3.069429 9.831035 3.834158 9.327404 4.985953 6.503373 4.309334 7.404969 1.103870 11.413674 2.208562 12.507829 3.182780 10.279373 4.361677 10.343043 4.888831 4.817087 6.851294 6.890893 4.826963 4.735962 7.389166 7.356198 0.000000 2.416058 9.693546 2.936766 8.587261 3.814586 9.773168 3.174929 9.612415 4.886416 6.294365 4.176609 7.232413 1.103889 11.308287 2.201775 12.515025 4.473650 9.977357 5.529437 10.052339 5.158444 4.467469 6.370735 6.865126 4.950748 4.200744 7.041131 7.432650 1.782502 0.000000 10.435933 2.439926 8.976214 2.822870 11.125601 3.089217 10.469260 3.836050 6.631609 5.161505 7.660095 4.302852 11.620057 1.103821 13.048538 2.210181 11.222456 3.100047 10.239086 4.582204 6.906053 6.970085 5.148719 5.075131 7.653049 7.731833 4.703408 4.696524 11.613486 11.340382 0.000000 10.648873 2.417632 9.043122 2.976578 11.269459 3.824474 10.940312 3.173298 6.654137 5.382391 7.889453 4.186551 11.670084 1.103718 13.160630 2.202229 11.148187 4.409991 10.127993 5.873343 6.665863 6.957848 5.693646 5.337756 7.911575 8.179958 4.567543 4.179678 11.498104 11.416379 1.782609 0.000000 3.060412 11.508331 4.485360 10.747479 2.963932 11.321002 3.821098 11.201847 6.897088 8.277374 5.783425 9.429093 2.200877 13.286866 1.104027 14.284442 3.563277 11.638907 5.059401 11.389216 6.944637 6.891445 8.456935 8.494094 6.028946 5.947257 9.513400 9.484470 2.567667 3.123171 13.431484 13.518671 0.000000 3.015782 11.483463 4.536488 10.529569 3.709905 11.244586 3.131589 11.417882 6.804865 8.091363 5.661704 9.273576 2.194990 13.172995 1.103944 14.266246 4.736933 11.346056 6.076448 11.097375 7.118212 6.633974 8.048738 8.448740 6.103266 5.505551 9.227066 9.524490 3.123672 2.560897 13.172247 13.427383 1.784391 0.000000 3.808199 11.984229 4.944334 11.006008 4.360663 11.978272 4.499258 11.753549 7.194770 8.638885 6.310744 9.632010 2.179809 13.674024 1.104308 14.806264 4.892880 12.236907 6.337246 12.152488 7.298053 6.909753 8.765917 9.066632 6.831713 6.391495 9.511526 9.725869 2.559280 2.540002 13.762428 13.799192 1.789135 1.788135 0.000000 11.239170 3.050141 9.871966 4.473880 11.561270 2.943827 11.312234 3.840593 7.725264 6.288479 8.528300 5.757509 12.629104 2.201864 13.993483 1.104304 11.523466 3.407474 10.300591 4.368994 7.817240 8.362640 6.452821 5.744405 8.184865 8.731829 6.509009 5.872283 12.571025 12.558449 2.575081 3.123999 14.188851 14.151924 14.808358 0.000000 11.425036 3.023291 9.920116 4.558910 11.689660 3.704138 11.737679 3.171905 7.731165 6.458139 8.722727 5.656735 12.661588 2.195360 14.084847 1.103860 11.441654 4.626753 10.182279 5.706462 7.592973 8.337540 6.882536 5.967166 8.416833 9.118603 6.395774 5.453886 12.451048 12.612545 3.124845 2.556299 14.259201 14.376501 14.828639 1.783548 0.000000 12.369711 3.807603 10.883183 4.957505 12.810641 4.351966 12.518679 4.527558 8.588119 7.182338 9.601855 6.307012 13.607691 2.180268 15.039445 1.104155 12.713679 4.744928 11.533968 5.929384 8.631852 9.066436 7.374296 6.843803 9.403827 9.827663 6.856893 6.350328 13.490693 13.444897 2.556592 2.546137 15.306964 15.242307 15.777052 1.789492 1.788113 0.000000 2.903981 9.058729 3.008359 8.618557 2.149627 9.066760 4.418355 8.415488 4.953531 6.316338 4.198152 7.288623 3.055010 10.889510 3.807787 11.747238 1.109076 9.753584 2.187453 9.686581 4.530776 5.288786 6.895136 6.322118 4.156870 4.964944 7.615319 7.029502 2.426093 3.963750 11.260086 11.062975 3.434444 4.639340 4.434871 11.734254 11.534554 12.799417 0.000000 3.620538 10.002537 4.254927 9.755049 2.053876 9.749108 4.783303 9.349018 6.228228 7.419037 5.211359 8.545813 4.086920 11.869429 4.293190 12.579124 1.103920 10.407375 2.185856 10.092422 5.886708 6.723674 7.923484 7.220573 4.868426 5.847010 9.000621 8.324761 3.770277 5.143449 12.245459 12.165617 3.516402 4.948672 5.034671 12.433749 12.346344 13.664380 1.797935 0.000000 8.080801 2.948047 6.924388 2.681354 8.806347 2.132247 7.804627 4.349545 4.943734 3.441201 5.462646 3.608534 9.494058 3.637187 10.777532 4.526888 9.216394 1.107036 8.380531 2.193047 5.579004 5.425645 2.953919 3.255945 5.388387 5.249570 4.160970 4.438109 9.712593 9.268884 3.153138 4.457038 11.140952 10.730184 11.605997 4.187428 5.231793 5.261924 9.433477 10.212634 0.000000 9.684369 3.141445 8.521052 3.664769 10.239148 2.130196 9.428537 4.554345 6.510373 4.979870 7.055587 4.903802 11.160093 3.109592 12.437433 3.441050 10.548760 1.109734 9.547363 2.185857 6.983990 7.070947 4.684512 4.578030 6.821488 6.932522 5.537326 5.514120 11.328987 10.995451 2.602312 4.150175 12.731275 12.408538 13.292725 2.825130 4.291165 4.041007 10.826788 11.499480 1.803313 0.000000 3.482032 6.915278 2.783997 6.783036 2.836485 6.765444 4.592243 6.252587 3.670877 4.618325 3.026114 5.661829 4.637009 8.781073 5.686803 9.490253 2.185571 7.563719 1.102871 7.464900 3.189725 4.473265 5.312703 4.282676 2.444029 3.982156 6.288594 5.386555 4.300863 5.276908 9.203934 9.082279 5.448396 6.227725 6.513548 9.392474 9.264572 10.571076 2.512766 3.105131 7.416993 8.623905 0.000000 4.017775 8.066605 4.031747 8.122818 2.692080 7.592204 4.838061 7.438294 5.203712 5.970031 4.236271 7.157308 5.327289 9.925703 5.979741 10.463347 2.174417 8.309606 1.103400 7.892998 4.891268 6.044457 6.508047 5.453530 3.422913 4.937423 7.857996 6.959958 5.157040 6.159979 10.330292 10.360751 5.467539 6.401131 6.905158 10.206445 10.230794 11.564294 3.100374 2.549240 8.300747 9.377768 1.795747 0.000000 4.635197 8.247206 4.306911 8.314717 3.443780 8.128034 5.854048 7.344824 5.372509 6.312915 4.794271 7.219949 5.449632 10.088554 6.210777 10.649152 2.174093 9.056106 1.106747 8.896441 4.725735 6.113601 7.068857 5.902001 4.204574 5.725287 7.868706 6.776415 4.920300 6.285344 10.626542 10.354726 5.695982 6.893655 6.939114 10.557678 10.277002 11.736452 2.558747 2.504811 9.024766 10.085595 1.789559 1.791046 0.000000 7.389404 4.266151 6.593280 4.546957 7.714085 2.674590 6.987649 5.097257 5.265100 4.104204 5.148460 4.968963 9.094979 5.403731 10.184567 5.810357 8.190995 2.175009 7.254350 1.103048 5.825199 6.068814 3.762197 3.390003 4.625315 4.950141 5.771607 5.571984 9.380239 9.130409 5.234649 6.346499 10.336066 10.081198 11.155039 5.131163 6.257683 6.701774 8.687476 9.039108 2.529613 3.102489 6.502817 6.868276 7.949570 0.000000 9.090308 4.376178 8.225936 5.168554 9.287201 2.646817 8.746115 5.237795 6.729405 5.433446 6.788558 5.951281 10.796825 5.049977 11.902925 4.998095 9.631340 2.174921 8.538328 1.103140 7.148927 7.550783 5.214391 4.643718 6.206569 6.688448 6.809855 6.431304 11.016041 10.855674 4.917956 6.119242 12.006941 11.831133 12.876169 4.086649 5.475327 5.786090 10.148293 10.436658 3.106252 2.535562 7.813907 8.101038 9.095903 1.787883 0.000000 8.836647 4.941520 8.078669 5.157393 9.312410 3.392195 8.246672 6.112013 6.622959 5.319006 6.610705 5.927328 10.498492 5.511323 11.566572 5.818328 9.893375 2.172394 9.020680 1.106012 7.288940 7.262748 4.747368 4.819280 6.243973 6.232652 6.567858 6.670800 10.864971 10.417508 5.043948 6.525752 11.800474 11.361109 12.518725 5.032068 6.514168 6.486550 10.368796 10.748322 2.552102 2.526131 8.256400 8.628641 9.737165 1.794320 1.794054 0.000000 C12H28O6P2 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 0 0 0 302.0723219999998 AuxInfo=1/0/N:19,20,15,16,17,18,13,14,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.1,14.1,19.4,20.4/rA:48P4P4OOOOO1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2;;s9;s3s9;s4s10;s1;s2;s13;s14;s5;s6;s17;s18;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5475573 0.0792373 0.0786365 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= 17020 NPrTT= 82312 LenC2= 13172 LenP2D= 38267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.69D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 252 253 253 253 253 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1605.68876855071 -1605.09636349552 0.592405055190 -1605.88173905136 -0.785375555841 -1604.59089552558 1.290843525777 -1606.54408734707 -1.953191821491 -1606.56708230517 -0.022994958101 -1606.57638817187 -0.009305866695 -1606.57687521337 -0.000487041496 -1606.57695021112 -0.000074997754 -1606.57698645214 -0.000036241016 -1606.57701058480 -0.000024132659 -1606.57701078490 -0.000000200109 -1606.57701087687 -0.000000091962 -1606.57701098848 -0.000000111616 -1606.57701101050 -0.000000022016 -1606.57701101287 -0.000000002373 -1606.57701101308 -0.000000000211 -1606.57701101310 -0.000000000013 -1606.57701101 18 1.599884200041e+03 -7.672206392716e+03 2.521223348434e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680146. IVT= 244318 IEndB= 244318 NGot= 939524096 MDV= 250017023 LenX= 250017023 LenY= 249942598 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= 37128 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449985. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 2.34D+02 3.38D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.02D+02 2.02D+00. 144 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 1.95D-01 7.59D-02. 144 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 4.44D-05 4.41D-04. 70 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 3.37D-09 4.06D-06. 7 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 2.32D-13 6.89D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 653 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.273 -0.142 186.917 6.391 -4.024 175.949 313.121 6.402 351.638 -4.684 -23.562 311.003 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3769.700S 2018-02-22T23:18:51.000+01:00 -76.48186 -76.47959 -18.78664 -18.78447 -18.78215 -18.77851 -18.73517 -18.73157 -9.95953 -9.95883 -9.95432 -9.95328 -9.93235 -9.92905 -9.90711 -9.90506 -9.90409 -9.90296 -9.89452 -9.89074 -6.45327 -6.45080 -4.67051 -4.66977 -4.66815 -4.66741 -4.66730 -4.66488 -0.95526 -0.95209 -0.92036 -0.91768 -0.86876 -0.86569 -0.73374 -0.72290 -0.71759 -0.69070 -0.68698 -0.66199 -0.61258 -0.59612 -0.57148 -0.57020 -0.56615 -0.53706 -0.51361 -0.50709 -0.46289 -0.45945 -0.44473 -0.43852 -0.43380 -0.43009 -0.41844 -0.41694 -0.41449 -0.40716 -0.39097 -0.37961 -0.37546 -0.37057 -0.36244 -0.35920 -0.35514 -0.35311 -0.34765 -0.34272 -0.34207 -0.33184 -0.33091 -0.33010 -0.32357 -0.32253 -0.32186 -0.31806 -0.30273 -0.29802 -0.29495 -0.27963 -0.27717 -0.24888 -0.24539 -0.24348 -0.24016 -0.23337 -0.23021 -0.22804 -0.22377 -0.03130 -0.02919 0.00556 0.01077 0.03606 0.04083 0.05401 0.05935 0.06953 0.07193 0.07390 0.07821 0.08447 0.09046 0.09888 0.09926 0.10555 0.11027 0.11548 0.12381 0.12543 0.13350 0.13712 0.14224 0.14361 0.14970 0.15283 0.15623 0.15819 0.16204 0.16712 0.16934 0.17314 0.17602 0.17748 0.18293 0.18461 0.18611 0.18846 0.18986 0.19359 0.19905 0.20982 0.21145 0.21679 0.22564 0.23376 0.23894 0.24600 0.25312 0.25715 0.26007 0.26338 0.26412 0.27177 0.27627 0.28205 0.28780 0.29014 0.29391 0.29535 0.30512 0.31028 0.31509 0.31975 0.32516 0.33618 0.34217 0.34410 0.37011 0.38037 0.38474 0.39533 0.40718 0.41421 0.41878 0.43389 0.44066 0.45454 0.46375 0.46810 0.48610 0.49671 0.50772 0.52022 0.54043 0.56250 0.58958 0.60396 0.62004 0.65122 0.66262 0.68211 0.72723 0.73398 0.74554 0.75189 0.76365 0.78850 0.79373 0.80087 0.81823 0.82794 0.83791 0.84466 0.85843 0.86912 0.87437 0.87650 0.88421 0.91907 0.93212 0.93961 0.95265 0.95375 0.96764 0.97200 0.98897 0.99402 1.00888 1.02453 1.02795 1.03762 1.04071 1.04665 1.05905 1.06615 1.07101 1.07199 1.08161 1.08639 1.08919 1.09287 1.09736 1.10683 1.12980 1.13406 1.14485 1.14848 1.16429 1.17286 1.19418 1.22835 1.24842 1.25106 1.26106 1.28131 1.31698 1.40465 1.52617 1.54461 1.56400 1.58896 1.72492 1.73213 4.67464 4.68673 4.73622 4.74191 4.79384 4.81224 6.27376 6.28414 22.45787 22.47527 22.48374 22.52341 22.52700 22.55140 22.61259 22.61274 22.61878 22.62120 22.62642 22.66164 41.46054 41.46105 41.48624 41.49594 41.54482 41.54868 166.64069 166.65406 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 46 47 48 P P O O O O O O 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 1.296003 1.284038 -0.545842 -0.525113 -0.504173 -0.507693 -0.629578 -0.628432 -0.373273 -0.357323 -0.264026 -0.314096 -0.683687 -0.685021 -0.635015 -0.633948 -0.237180 -0.223618 -0.651139 -0.657918 0.217473 0.207716 0.199851 0.233870 0.208581 0.243184 0.225837 0.238523 0.249761 0.278261 0.256115 0.280294 0.238401 0.248516 0.226228 0.234492 0.249317 0.228526 0.196511 0.225961 0.227057 0.202104 0.240306 0.237130 0.210116 0.233295 0.233106 0.206498 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 P P O O O O O O C C C C C C C C C C C C 1.296003 1.284038 -0.545842 -0.525113 -0.504173 -0.507693 -0.629578 -0.628432 0.051916 0.076399 0.187739 0.150265 -0.155666 -0.148612 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