Gaussian 09 GINC-KIMIK2080 CBGUSER 000148961 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 316.1875999999998 0 1 AuxInfo=1/0/N:12,14,11,15,17,23,20,24,22,16,13,19,21,18,8,7,10,6,9,5,3,4,1,2/CRV:6.3,8.3,9.3,12.3,13.3,14.3,17.2,21.1,22.1,24.1/rA:48OO1O1O1NNNNNN2CCCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s5s11;s12;s8s14;s7;s16;s1s2s13;s3s5;s6s19;s4s6s16;s9s17;s10s22;s9s10;s11;s11;s12;s12;s13;s14;s14;s5;s16;s15;s15;s17;s17;s20;s20;s6;s7;s7;s8;s8;s9;s23;s1;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3749.inp" -scrdir="/scratch/" chk=000148961.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000148961 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 16 16 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R48 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 19 20 20 22 23 24 18 47 18 19 21 13 19 32 20 21 40 16 41 42 15 43 44 22 24 45 23 24 12 13 25 26 14 27 28 18 29 15 30 31 34 35 17 21 33 22 36 37 20 38 39 23 46 48 1.3591 0.981 1.2242 1.2285 1.23 1.4403 1.3902 1.0165 1.433 1.3925 1.0158 1.4636 1.0194 1.0195 1.4579 1.0189 1.0191 1.3664 1.3672 1.0114 1.3724 1.3145 1.534 1.5295 1.0979 1.0961 1.5324 1.0965 1.0957 1.5165 1.0958 1.5305 1.0976 1.097 1.0959 1.0954 1.5363 1.5256 1.0963 1.5123 1.0983 1.0978 1.5137 1.0946 1.094 1.3752 1.0804 1.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 13 13 19 20 20 21 16 16 41 15 15 43 22 22 24 23 12 12 12 13 13 25 11 11 11 14 14 27 5 5 5 11 11 18 12 12 12 15 15 30 8 8 8 14 14 34 7 7 7 17 17 21 16 16 16 22 22 36 1 1 2 3 3 5 6 6 6 19 19 38 4 4 6 9 9 17 10 10 22 9 9 10 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 47 19 32 32 21 40 40 41 42 42 43 44 44 24 45 45 24 13 25 26 25 26 26 14 27 28 27 28 28 11 18 29 18 29 29 15 30 31 30 31 31 14 34 35 34 35 35 17 21 33 21 33 33 22 36 37 36 37 37 2 13 13 5 20 20 19 38 39 38 39 39 6 16 16 17 23 23 22 46 46 10 48 48 111.8487 123.4516 118.1606 118.3519 122.3489 118.1887 119.4568 109.5487 109.5369 106.1248 109.6934 109.397 106.3418 107.4496 126.4275 126.123 104.759 114.6562 108.3691 108.6815 108.8107 109.9356 106.027 113.2593 109.966 109.7521 108.4562 108.2176 106.9791 112.4792 106.4676 107.3564 110.1668 110.6209 109.6131 112.963 108.9315 109.1128 109.2343 109.6485 106.7585 111.9475 109.1477 108.7246 109.6908 109.7597 107.459 109.8834 106.6598 109.1358 110.8696 110.2546 109.9595 112.3673 110.6115 109.8227 109.062 107.857 106.9354 122.8207 111.8998 125.2355 125.0841 123.1874 111.6862 109.5646 109.6388 108.4155 111.2677 108.7272 109.1725 124.2787 122.7431 112.9686 122.7594 104.8303 132.4102 111.1651 120.8989 127.936 111.796 122.096 126.1079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 47 47 19 19 19 32 32 32 13 13 32 32 21 21 21 40 40 40 20 20 40 40 41 41 41 42 42 42 43 43 43 44 44 44 24 24 45 45 22 22 45 45 24 24 23 23 13 13 13 25 25 25 26 26 26 12 12 12 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 5 5 11 11 29 29 12 12 12 30 30 30 31 31 31 7 7 7 21 21 21 33 33 33 7 7 17 17 33 33 16 16 36 36 37 37 3 3 3 5 5 5 9 9 17 17 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 18 18 13 13 13 13 13 13 19 19 19 19 20 20 20 20 20 20 21 21 21 21 16 16 16 16 16 16 15 15 15 15 15 15 22 22 22 22 24 24 24 24 23 23 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 20 20 20 20 20 20 23 23 23 23 2 13 11 18 29 11 18 29 3 20 3 20 19 38 39 19 38 39 4 16 4 16 17 21 33 17 21 33 14 34 35 14 34 35 17 23 17 23 10 48 10 48 22 46 9 48 14 27 28 14 27 28 14 27 28 5 18 29 5 18 29 5 18 29 15 30 31 15 30 31 15 30 31 1 2 1 2 1 2 8 34 35 8 34 35 8 34 35 22 36 37 22 36 37 22 36 37 4 6 4 6 4 6 9 23 9 23 9 23 6 38 39 6 38 39 10 46 10 46 0.8182 178.5214 63.1886 -176.0557 -58.7259 -119.0299 1.7258 119.0556 0.0083 177.698 -177.7692 -0.0795 -89.9982 32.3827 151.4825 89.1383 -148.4807 -29.3809 0.0025 178.9008 -179.1235 -0.2252 58.8872 179.1291 -62.1211 174.9094 -64.8487 53.9012 59.6077 -62.0243 -178.9628 175.8937 54.2618 -62.6767 -179.9884 -0.0097 -0.012 179.9666 -0.0224 179.8683 -179.9988 -0.1081 -0.0507 179.9105 0.0442 -179.8413 -177.7567 -56.2382 61.1859 60.4902 -177.9913 -60.5672 -54.3046 67.214 -175.362 57.0818 -61.5248 177.1248 178.5938 59.9872 -61.3632 -65.6967 175.6967 54.3463 -177.5821 -56.0098 60.1878 60.0555 -178.3723 -62.1747 -55.6628 65.9094 -177.8929 146.5658 -35.7974 -91.205 86.4318 30.7442 -151.6189 178.3438 -60.337 57.5125 56.9426 178.2618 -63.8887 -59.7267 61.5925 179.442 -179.4824 58.3714 -59.4289 62.8622 -59.2841 -177.0843 -59.1494 178.7043 60.9041 -92.5584 88.5239 27.047 -151.8706 149.2308 -29.6868 -148.4146 31.6134 -25.3937 154.6342 90.3986 -89.5735 -33.0467 -154.4513 85.2791 149.2123 27.8076 -92.4619 0.0376 -179.9202 -179.9867 0.0555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 288 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= 18528 NPrTT= 94104 LenC2= 15934 LenP2D= 48779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.75D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00290 0.00347 0.00382 0.00450 0.00566 0.00577 0.00633 0.00764 0.00864 0.00958 0.01140 0.01292 0.01405 0.01701 0.01821 0.02037 0.02179 0.02241 0.02299 0.02360 0.02612 0.03000 0.03041 0.03395 0.03467 0.03524 0.03774 0.04036 0.04430 0.04600 0.04646 0.04784 0.04813 0.04831 0.05063 0.05268 0.05397 0.05639 0.05727 0.05861 0.05922 0.06482 0.06842 0.06892 0.08005 0.08233 0.08469 0.08506 0.09239 0.09289 0.09598 0.11647 0.12122 0.12323 0.12736 0.12880 0.13503 0.13724 0.15308 0.15381 0.15527 0.15966 0.15994 0.16010 0.16032 0.16081 0.16187 0.17696 0.17980 0.18707 0.19866 0.21028 0.21623 0.21887 0.22166 0.22334 0.22949 0.23034 0.24295 0.24599 0.24873 0.25143 0.25539 0.25962 0.26789 0.28239 0.28973 0.29177 0.29358 0.29382 0.29605 0.30089 0.31133 0.31316 0.31570 0.33864 0.33909 0.33947 0.34001 0.34071 0.34094 0.34114 0.34136 0.34177 0.34199 0.34328 0.34357 0.34596 0.35656 0.35942 0.36006 0.36659 0.39142 0.39968 0.40828 0.42614 0.44109 0.44314 0.44426 0.44459 0.44961 0.45030 0.45381 0.46002 0.46372 0.47264 0.48548 0.50997 0.51299 0.52030 0.53303 0.60751 0.83922 0.89336 0.90801 0.93861 2.28516 RFO step: Lambda=-3.91023147D-07. 1 2 3 0.00205936 0.00000332 0.00000000 0.00000122 0.00000046 0.00000046 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 R48 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.62419 1.88122 2.36887 2.40825 2.40912 2.78375 2.58708 1.93821 2.77140 2.60213 1.94160 2.78158 1.93224 1.93113 2.78370 1.95395 1.93641 2.65270 2.61296 1.94080 2.65665 2.55725 2.91862 2.95760 2.08926 2.08846 2.92080 2.09702 2.09776 2.87590 2.09092 2.92144 2.09260 2.09540 2.12250 2.09473 2.94036 2.92996 2.11541 2.84323 2.08905 2.09039 2.91453 2.08601 2.09368 2.64802 2.05584 2.05420 1.91823 2.12225 2.03463 2.12592 2.14420 1.99568 2.10065 2.01064 2.02874 1.98585 1.97202 1.99122 1.95508 1.88904 2.12820 2.25694 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0.00215 0.00194 0.00206 0.00224 0.00204 0.00216 0.00015 -0.00058 -0.00227 -0.00300 2.62400 1.88122 2.36889 2.40827 2.40920 2.78387 2.58707 1.93821 2.77144 2.60204 1.94165 2.78178 1.93227 1.93116 2.78391 1.95410 1.93657 2.65310 2.61273 1.94079 2.65672 2.55733 2.91883 2.95727 2.08925 2.08845 2.92069 2.09706 2.09778 2.87615 2.09087 2.92145 2.09259 2.09543 2.12243 2.09469 2.94042 2.92970 2.11539 2.84328 2.08910 2.09035 2.91445 2.08603 2.09372 2.64790 2.05586 2.05422 1.91839 2.12237 2.03457 2.12579 2.14410 1.99565 2.10090 2.01034 2.02840 1.98567 1.97124 1.99075 1.95459 1.88900 2.12804 2.25716 1.83649 1.99811 1.92832 1.92467 1.88246 1.85247 1.87221 1.95512 1.91727 1.92098 1.89232 1.91758 1.85783 1.96086 1.86929 1.90523 1.94565 1.87826 1.90393 1.97370 1.93686 1.90231 1.89668 1.89309 1.85712 1.93143 1.98945 1.89947 1.88407 1.90556 1.85098 1.90094 1.89601 1.98419 1.93074 1.87675 1.87535 2.00179 1.86452 1.88204 1.93273 1.90025 1.87815 2.14836 1.94732 2.18732 2.15131 2.09698 2.03481 1.86848 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2.57257 -0.55677 -1.38602 1.75571 0.72558 -2.41588 2.78718 -0.35428 -0.58072 -2.65997 1.52123 2.54729 0.46804 -1.63395 0.00792 -3.12831 -3.13379 0.01316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000032 0.009242 0.002059 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.686657e-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 R45 R46 R47 R48 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 19 20 20 22 23 24 18 47 18 19 21 13 19 32 20 21 40 16 41 42 15 43 44 22 24 45 23 24 12 13 25 26 14 27 28 18 29 15 30 31 34 35 17 21 33 22 36 37 20 38 39 23 46 48 1.3887 0.9955 1.2536 1.2744 1.2749 1.4731 1.369 1.0257 1.4666 1.377 1.0275 1.472 1.0225 1.0219 1.4731 1.034 1.0247 1.4038 1.3827 1.027 1.4058 1.3532 1.5445 1.5651 1.1056 1.1052 1.5456 1.1097 1.1101 1.5219 1.1065 1.546 1.1074 1.1088 1.1232 1.1085 1.556 1.5505 1.1194 1.5046 1.1055 1.1062 1.5423 1.1039 1.1079 1.4013 1.0879 1.087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 13 13 19 20 20 21 16 16 41 15 15 43 22 22 24 23 12 12 12 13 13 25 11 11 11 14 14 27 5 5 5 11 11 18 12 12 12 15 15 30 8 8 8 14 14 34 7 7 7 17 17 21 16 16 16 22 22 36 1 1 2 3 3 5 6 6 6 19 19 38 4 4 6 9 9 17 10 10 22 9 9 10 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 47 19 32 32 21 40 40 41 42 42 43 44 44 24 45 45 24 13 25 26 25 26 26 14 27 28 27 28 28 11 18 29 18 29 29 15 30 31 30 31 31 14 34 35 34 35 35 17 21 33 21 33 33 22 36 37 36 37 37 2 13 13 5 20 20 19 38 39 38 39 39 6 16 16 17 23 23 22 46 46 10 48 48 109.9063 121.5958 116.5756 121.8063 122.8534 114.344 120.3581 115.201 116.2385 113.7807 112.9882 114.0883 112.0179 108.2339 121.9366 129.313 105.2273 114.4827 110.4847 110.2866 107.8472 106.1295 107.2786 112.0091 109.8547 110.0648 108.4233 109.8707 106.4507 112.3444 107.1136 109.1679 111.4807 107.595 109.0928 113.0901 110.9678 108.9873 108.6713 108.4688 106.4105 110.6603 114.0002 108.8361 107.9484 109.1756 106.0437 108.9256 108.6212 113.7045 110.6312 107.5199 107.4352 114.6697 106.8444 107.8177 110.759 108.8696 107.6204 123.0847 111.5766 125.3291 123.2577 120.1509 116.5865 107.0685 108.1037 111.1591 113.3553 109.183 108.0022 122.3779 123.7577 113.8609 121.639 104.7028 133.6581 110.7473 120.9533 128.2984 111.0863 123.6336 125.28 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 47 47 19 19 19 32 32 32 13 13 32 32 21 21 21 40 40 40 20 20 40 40 41 41 41 42 42 42 43 43 43 44 44 44 24 24 45 45 22 22 45 45 24 24 23 23 13 13 13 25 25 25 26 26 26 12 12 12 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 5 5 11 11 29 29 12 12 12 30 30 30 31 31 31 7 7 7 21 21 21 33 33 33 7 7 17 17 33 33 16 16 36 36 37 37 3 3 3 5 5 5 9 9 17 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 18 18 13 13 13 13 13 13 19 19 19 19 20 20 20 20 20 20 21 21 21 21 16 16 16 16 16 16 15 15 15 15 15 15 22 22 22 22 24 24 24 24 23 23 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 20 20 20 20 20 20 23 23 23 2 13 11 18 29 11 18 29 3 20 3 20 19 38 39 19 38 39 4 16 4 16 17 21 33 17 21 33 14 34 35 14 34 35 17 23 17 23 10 48 10 48 22 46 9 48 14 27 28 14 27 28 14 27 28 5 18 29 5 18 29 5 18 29 15 30 31 15 30 31 15 30 31 1 2 1 2 1 2 8 34 35 8 34 35 8 34 35 22 36 37 22 36 37 22 36 37 4 6 4 6 4 6 9 23 9 23 9 23 6 38 39 6 38 39 10 46 10 -0.6233 178.2994 71.0696 -166.1913 -48.1979 -107.2406 15.4985 133.4919 2.3711 -176.8182 -179.4073 1.4034 -129.1328 -6.6753 111.6964 33.1394 155.5969 -86.0313 -8.7897 170.5541 -170.0357 9.3081 44.0151 164.5856 -75.8597 -179.1991 -58.6286 60.926 68.2594 -53.6377 -171.7712 -162.2651 75.8377 -42.2958 179.4005 -0.4877 6.9293 -172.9588 0.3744 -179.7567 172.1115 -8.0196 -0.2296 179.4514 -0.091 -179.9573 -162.7025 -42.1464 74.7537 75.3188 -164.1252 -47.225 -43.1141 77.442 -165.6579 63.194 -57.0481 -176.6231 -173.3987 66.3592 -53.2158 -58.6946 -178.9367 61.4884 -175.1065 -52.6896 64.1708 63.5096 -174.0735 -57.2131 -52.4525 69.9644 -173.1752 170.9619 -10.1444 -65.7641 113.1296 52.9196 -128.1867 -167.6309 -42.2453 72.6033 68.6801 -165.9342 -51.0856 -46.6141 78.7715 -166.3799 176.0132 52.8803 -62.557 56.6869 -66.446 178.1167 -60.3514 176.5157 61.0784 -89.3196 91.347 30.1902 -149.1433 147.2806 -32.0528 -79.404 100.4464 41.6012 -138.5484 159.7435 -20.4061 -33.3959 -152.5164 87.0423 145.8201 26.6996 -93.7417 0.4457 -179.2057 -179.4227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 0 316.1875999999998 AuxInfo=1/0/N:12,14,11,15,17,23,20,24,22,16,13,19,21,18,8,7,10,6,9,5,3,4,1,2/CRV:6.3,8.3,9.3,12.3,13.3,14.3,17.2,21.1,22.1,24.1/rA:48OO1O1O1NNNNNN2CCCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s5s11;s12;s8s14;s7;s16;s1s2s13;s3s5;s6s19;s4s6s16;s9s17;s10s22;s9s10;s11;s11;s12;s12;s13;s14;s14;s5;s16;s15;s15;s17;s17;s20;s20;s6;s7;s7;s8;s8;s9;s23;s1;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269302 0.000000 5.192762 4.985186 0.000000 7.341552 5.807794 4.040155 0.000000 3.509717 2.754942 2.324938 4.090428 0.000000 7.076361 6.042349 2.767840 2.319787 3.574301 0.000000 10.012352 8.679521 5.652749 3.159192 6.523156 3.116122 0.000000 7.480177 6.693056 7.008086 6.336868 6.729485 7.829371 8.946898 0.000000 9.129337 8.052137 5.641686 3.798350 6.497550 5.136758 4.930688 4.767180 0.000000 8.285593 7.753983 4.601477 4.634722 5.949378 5.125720 5.843706 4.817122 2.220819 0.000000 3.199045 3.231960 3.138551 5.172581 2.469471 5.190642 7.835390 5.036881 6.099975 5.103981 0.000000 4.005847 3.227070 3.942399 4.587944 3.016192 5.290721 7.539386 3.844431 5.352035 4.845880 1.534043 0.000000 2.384211 2.437359 2.896933 5.220602 1.440268 4.839911 7.767289 6.383032 7.000441 6.149117 1.529501 2.578817 0.000000 5.232714 4.664812 4.815845 5.184987 4.427419 6.135839 7.992748 2.477005 4.801788 4.223237 2.560900 1.532418 3.941890 0.000000 6.277300 5.296625 5.975969 5.308269 5.405674 6.763305 8.166830 1.457858 4.648345 4.722821 3.927157 2.553554 5.132280 1.530472 0.000000 9.049828 7.868507 4.537379 2.422846 5.621331 2.433997 1.463630 7.734784 3.763570 4.421828 6.621248 6.361163 6.728950 6.711592 6.995063 0.000000 9.599961 8.361621 5.345805 2.825430 6.363030 3.714221 2.456009 6.950872 2.527875 3.754744 6.890559 6.384515 7.302026 6.401456 6.445309 1.536309 0.000000 1.359130 1.224246 4.345782 6.029146 2.369045 5.923473 8.770777 6.743633 8.020646 7.389308 2.497674 3.053851 1.516481 4.472477 5.424779 7.843263 8.383703 0.000000 4.751173 4.130649 1.228532 3.489469 1.390213 2.407842 5.459671 7.015051 5.848916 5.224833 3.107393 3.668555 2.492891 4.817269 5.812719 4.513844 5.400732 3.711750 0.000000 5.856936 4.827935 2.415909 2.858642 2.404034 1.433000 4.409859 7.808891 5.982885 5.820615 4.476167 4.715867 3.785136 5.849726 6.581015 3.798213 4.940143 4.717841 1.513744 0.000000 7.671710 6.389044 3.596558 1.230030 4.226614 1.392501 2.397876 7.121862 4.040619 4.543360 5.466176 5.194858 5.417498 5.805000 6.155889 1.525559 2.521398 6.426591 3.259979 2.475474 0.000000 8.957868 7.932222 4.852192 3.175850 5.997793 4.056823 3.809140 5.785416 1.366388 2.266580 6.001528 5.509996 6.678890 5.278988 5.421146 2.532858 1.512252 7.828252 5.114698 5.092657 3.036361 0.000000 8.425330 7.736396 4.110440 3.792416 5.627888 4.049939 4.543365 5.777852 2.172582 1.372365 5.377814 5.190269 6.127895 4.934416 5.431034 3.120775 2.642586 7.423787 4.673192 4.975728 3.444547 1.375201 0.000000 8.722113 7.936295 5.475991 4.598224 6.445979 5.649859 5.987412 4.098925 1.367234 1.314545 5.568182 4.943598 6.679364 4.128614 4.184629 4.670241 3.656275 7.750015 5.875376 6.339607 4.790836 2.203804 2.128517 0.000000 2.966371 3.583268 4.029733 6.244686 3.397347 6.259117 8.905905 5.147386 6.865835 5.713324 1.097926 2.149484 2.151222 2.792628 4.197759 7.661255 7.865532 2.723404 4.111523 5.521778 6.548190 6.875541 6.170289 6.175655 0.000000 4.099780 4.219689 2.530789 4.993007 2.779541 4.801124 7.372622 5.134808 5.555808 4.279720 1.096116 2.152196 2.164279 2.748789 4.195630 6.073838 6.331390 3.449534 2.902832 4.327801 5.092527 5.354184 4.552140 4.938418 1.752551 0.000000 4.568797 3.363629 3.590937 3.515882 2.679655 4.410094 6.531287 4.135909 4.735548 4.552242 2.168935 1.096484 2.808347 2.148129 2.781744 5.419248 5.488433 3.396989 3.137649 3.923692 4.200236 4.782741 4.650870 4.588758 3.062145 2.533169 0.000000 3.630577 2.623830 4.786214 5.185979 3.380764 6.008081 8.258593 4.092146 6.202104 5.881783 2.165617 1.095688 2.842127 2.144450 2.743265 7.177918 7.215092 2.728213 4.325085 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2.554426 6.894027 3.574000 2.497588 0.000000 9.116374 8.181809 5.704020 3.186664 6.157632 4.057461 3.832651 5.337800 1.403751 2.309902 6.422965 5.904487 6.996939 5.418289 5.547525 2.576635 1.504571 8.055014 5.510178 5.022348 3.041388 0.000000 9.125738 8.481489 6.069351 4.466183 6.573301 4.979187 4.930218 4.385851 2.220936 1.405840 6.285260 5.689563 7.149031 4.860028 4.900102 3.645528 2.671750 8.219000 6.038028 5.877358 4.202806 1.401270 0.000000 8.120540 7.142528 6.077431 4.017168 5.765523 5.029935 5.850511 3.653134 1.382719 1.353236 5.659151 4.660507 6.392303 4.101576 3.736601 4.495512 3.691054 7.132987 5.628910 5.434146 4.288055 2.257673 2.192482 0.000000 2.730654 3.944063 3.992502 7.392015 3.447281 6.138532 8.901264 5.362872 7.022992 6.582036 1.105589 2.191538 2.175426 2.945663 4.316684 7.650817 8.209898 2.824067 4.122865 5.561866 6.956955 7.358442 7.085872 6.544278 0.000000 3.980497 4.392618 2.575559 5.896346 2.719496 4.524693 7.150010 5.034309 5.643850 5.398189 1.105164 2.188692 2.152197 2.691408 4.192043 5.907471 6.533491 3.470023 2.863966 4.215681 5.317650 5.809704 5.649163 5.388136 1.780321 0.000000 4.110017 3.391793 4.084668 5.111077 2.701497 4.788398 7.414294 4.098271 4.504052 4.565596 2.186548 1.109695 2.741969 2.168982 2.838707 6.066266 6.299724 3.187159 3.448394 4.195789 5.129023 5.285496 5.291849 4.020740 3.093476 2.646571 0.000000 3.234863 3.311992 5.147331 6.887083 3.694739 6.411313 9.102760 4.192366 6.108911 5.728881 2.189542 1.110089 2.993330 2.188065 2.774845 7.740873 7.955300 2.892440 4.698715 5.721974 6.866212 6.851713 6.620273 5.384943 2.457537 3.096024 1.778039 0.000000 2.620323 3.204154 2.687888 6.702227 2.112965 5.083310 8.146828 7.188027 7.286116 7.551507 2.172726 3.535193 1.106467 4.720935 6.070159 7.154764 8.093352 2.154513 2.710813 4.190317 6.218048 7.617654 7.765591 7.247684 2.429213 2.457554 3.780950 3.924542 0.000000 5.044198 5.665394 5.366853 7.351193 5.015267 6.686542 8.814237 2.793980 5.957586 4.747944 2.771005 2.200027 4.307436 1.107354 2.170792 7.389281 7.435055 4.920614 5.450354 6.533225 7.021915 6.243452 5.540890 5.057788 2.737344 2.877667 3.098264 2.607323 4.892366 0.000000 5.636585 5.651905 4.459216 5.702993 4.341760 5.199407 7.118146 2.618422 4.262204 3.250206 2.831543 2.175708 4.161920 1.108839 2.169242 5.671539 5.666890 5.075781 4.463705 5.266123 5.362101 4.491138 3.904702 3.514222 3.396101 2.524729 2.471181 3.094899 4.836126 1.774698 0.000000 3.836923 2.257554 3.249182 4.672942 1.025658 3.931982 7.051481 6.781791 5.583149 6.520221 3.179553 3.380538 2.138662 4.728933 5.563069 6.054443 6.801060 2.459470 2.099120 2.649068 4.709414 6.321191 6.837504 5.736867 4.097879 3.553782 2.725834 3.765449 2.919163 5.474634 4.783748 0.000000 8.798247 8.117583 4.144409 3.301375 5.541434 2.532660 2.178210 6.976782 3.726935 4.570428 6.150832 6.325565 6.424826 6.164888 6.934843 1.119426 2.173213 7.771885 4.399281 3.937727 2.167291 2.814266 3.501195 4.635237 7.039034 5.263515 5.852266 7.409739 6.661407 6.789775 5.143247 6.015158 0.000000 6.038822 5.472268 6.228817 6.084499 5.165536 6.427662 8.341338 2.185723 4.297320 3.526375 4.168141 2.674917 5.142618 2.172950 1.123181 6.899765 6.554653 5.397674 5.721481 6.197641 6.294227 5.173261 4.762158 3.163738 4.742522 4.467669 2.490166 2.853858 6.134614 3.076386 2.615881 5.084592 6.754256 0.000000 5.814608 5.870850 6.988267 7.719567 5.966992 7.738833 9.780258 2.110226 5.947961 4.765769 4.288008 2.925561 5.493888 2.178187 1.108483 8.316381 8.038754 5.584911 6.664787 7.445114 7.785442 6.643700 5.992779 4.757369 4.441630 4.740720 3.363804 2.694370 6.375247 2.438257 3.075102 6.015836 7.997248 1.782820 0.000000 10.436127 9.212068 6.520610 2.746046 7.077141 4.142181 2.611530 7.445643 2.753291 4.395661 7.956749 7.587428 8.194547 7.366877 7.541499 2.154067 1.105477 9.237538 6.236145 5.258614 2.804823 2.159829 3.445050 4.040150 8.971130 7.334583 6.812632 8.522092 8.735491 8.239407 6.465965 7.130346 3.067973 7.016701 8.613982 0.000000 10.682230 9.816763 6.483009 3.982184 7.489581 4.547266 2.705913 7.201459 3.409448 4.173728 7.935072 7.703118 8.401950 7.225371 7.532346 2.167497 1.106189 9.618246 6.534789 5.870089 3.496643 2.136336 2.853328 4.375040 8.836802 7.138520 7.142234 8.725748 8.822531 7.920604 6.192615 7.767199 2.478024 7.260291 8.639982 1.784959 0.000000 6.191959 4.631815 3.329753 2.411776 2.651540 2.091751 4.885728 7.202908 4.224851 5.818810 4.735454 4.780041 4.101224 5.641717 6.328827 4.075030 4.905896 4.844754 2.224198 1.103867 2.562050 4.823292 5.746246 4.935596 5.807008 4.582263 3.876607 5.488557 4.662854 6.546351 5.247036 2.423442 4.366140 5.703751 7.090636 5.051112 5.927826 0.000000 6.478445 5.194657 2.945287 3.497716 3.017717 2.133379 4.921929 8.573708 5.689164 7.198283 5.305255 5.819486 4.375087 6.760487 7.702741 4.491870 5.724127 5.238558 2.174659 1.107928 3.181137 5.975918 6.904478 6.490850 6.253027 5.028016 5.125956 6.544521 4.522030 7.502661 6.320449 3.108828 4.642949 7.225014 8.439978 5.928278 6.609133 1.789405 0.000000 7.221601 6.509767 2.282106 3.236733 3.818773 1.027451 3.288345 7.446036 4.632298 5.701811 5.017434 5.553820 4.819504 5.922262 6.966645 2.585208 3.971717 6.157617 2.495463 2.109199 2.093281 4.328145 5.055787 5.443245 5.928569 4.246604 5.069187 6.566267 4.903100 6.542802 5.125861 4.375301 2.238643 6.737870 7.892023 4.581952 4.597209 2.958504 2.655955 0.000000 11.186238 10.230807 6.391876 4.090242 7.702083 4.166537 1.022498 9.177067 5.054577 6.313849 8.699231 8.804429 8.788798 8.669244 9.248796 2.119868 2.623245 10.056990 6.507448 5.573247 3.377466 4.088823 5.065941 6.262903 9.629614 7.859257 8.185735 9.851925 9.004616 9.359284 7.654944 8.006754 2.645814 8.922236 10.336887 2.756552 2.447168 5.871609 5.934478 4.147481 0.000000 10.193065 9.213824 5.286240 3.620537 6.646492 3.065592 1.021908 9.378355 5.358768 6.811465 7.969988 8.280839 7.798318 8.425263 9.193309 2.130955 3.406125 9.048240 5.379760 4.371205 2.729014 4.673645 5.733079 6.579587 8.906525 7.174764 7.648926 9.303002 7.907849 9.117369 7.491455 6.969175 2.571475 8.840958 10.228135 3.579103 3.665249 4.848535 4.514418 3.035503 1.712449 0.000000 7.748232 7.538796 6.766398 6.545885 6.538935 6.799741 7.939903 1.033987 4.139659 2.180870 5.232080 4.146948 6.517477 2.801114 2.104461 6.498615 5.861738 7.198803 6.647712 7.086112 6.471890 4.401183 3.380866 2.884505 5.698471 5.039771 4.205911 4.692082 7.296535 3.270747 2.515251 6.745956 6.169022 2.499406 2.996267 6.525917 6.217586 6.820608 8.191242 6.872601 8.266674 8.578083 0.000000 8.004508 7.913398 8.036047 7.920830 7.469161 8.267575 9.581211 1.024706 5.513474 3.709090 5.938445 4.667094 7.252728 3.388677 2.110003 8.135128 7.466860 7.638801 7.831074 8.363399 7.980921 5.976333 5.005262 4.152015 6.211935 6.011890 4.872643 4.831141 8.091494 3.633538 3.631272 7.568883 7.844607 2.640454 2.362777 8.040381 7.850128 7.999874 9.448478 8.392825 9.930106 10.216215 1.706922 0.000000 8.433588 7.033519 5.670567 2.043382 5.388596 3.791741 4.433260 5.705078 1.027026 3.250368 6.214304 5.516250 6.450721 5.488212 5.462712 3.320538 2.769674 7.216917 5.013855 4.245897 2.748205 2.133201 3.200598 2.183141 7.264933 5.902771 4.595637 6.288588 7.237035 6.519492 4.856047 5.213797 3.925706 4.712816 6.440750 2.678684 3.794499 3.614661 5.134990 4.502353 5.008335 5.115926 4.990424 6.264892 0.000000 9.705331 9.261052 6.476295 5.316474 7.258729 5.562581 5.197530 4.745143 3.287001 2.175592 6.768120 6.301604 7.729568 5.327751 5.455040 4.037103 3.123064 8.885638 6.639352 6.576050 4.871560 2.244251 1.087904 3.224570 7.470569 6.026973 6.050100 7.257355 8.245828 5.832026 4.321982 7.632640 3.691762 5.505019 6.520878 4.001826 2.919658 6.581785 7.576928 5.460286 5.165469 5.984939 3.739679 5.354197 4.237300 0.000000 0.995501 2.414631 6.071358 8.918718 4.367642 7.962535 11.102725 7.812024 9.092995 9.169199 3.885215 4.281620 3.280056 5.629312 6.417808 9.980402 10.621102 1.964888 5.628536 6.807941 8.847897 9.825106 9.851378 8.687552 3.611512 4.908685 4.675152 3.657074 3.553704 5.695978 6.365718 4.360610 9.649417 6.427540 6.133542 11.124862 11.465418 6.776139 7.122979 8.066830 11.994183 10.993998 8.318754 8.417508 8.997545 10.478051 0.000000 7.795301 6.715545 6.456725 4.487815 5.747738 5.584826 6.728004 3.451730 2.181419 2.170743 5.611671 4.402524 6.308128 3.965870 3.310330 5.387123 4.669739 6.827730 5.860061 5.727218 4.940592 3.299397 3.249455 1.087034 6.468428 5.553863 3.715308 4.935822 7.263663 4.976725 3.667595 5.572779 5.563762 2.503876 4.198621 4.898249 5.417813 5.084611 6.762735 6.083494 7.209924 7.410004 2.936647 3.807343 2.640462 4.241230 8.257811 0.000000 0.2682772 0.1533441 0.1086987 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= 278 278 278 278 278 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 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= 18528 NPrTT= 94104 LenC2= 15782 LenP2D= 48129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.91D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 269 269 269 269 269 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1175.21833637245 -1175.39279854747 -0.174462175022 -1175.56864646239 -0.175847914915 -1174.46336622526 1.105280237125 -1175.70399918109 -1.240632955825 -1175.79343947404 -0.089440292951 -1175.80684803849 -0.013408564449 -1175.80718388673 -0.000335848245 -1175.80722608739 -0.000042200656 -1175.80724140548 -0.000015318093 -1175.80753242147 -0.000291015985 -1175.80753576718 -0.000003345710 -1175.80753492017 0.000000847006 -1175.80753593680 -0.000001016626 -1175.80753596574 -0.000000028941 -1175.80753596714 -0.000000001397 -1175.80753596735 -0.000000000211 -1175.80753596729 0.000000000057 -1175.80753597 18 1.171971160229e+03 -7.129736014165e+03 2.591414949709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.05341315e-01 -1.73382923e+00 -7.06857984e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 7 7 7 7 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 -0.012477584 0.000860339 0.023886946 0.002714507 -0.005376216 -0.044162206 0.012748179 0.015986724 0.045373069 -0.023046117 0.021026851 -0.034255835 0.021233075 -0.014109098 -0.000109784 0.020535227 -0.003172316 -0.010824640 0.010536275 -0.009240205 -0.005370384 0.001882245 0.014486059 0.003467905 0.005940800 0.013713811 -0.018472676 -0.015736168 0.005771345 0.027561701 0.002449359 0.018874160 0.002832665 0.001786444 -0.000037181 -0.003555470 -0.006195157 -0.005744774 0.003372529 -0.002523480 -0.000662130 0.001866254 -0.003570865 -0.009597517 0.000909694 0.002312113 0.006780386 -0.005286519 -0.005293453 0.010165732 0.008914501 0.008549842 0.002978305 0.026793123 -0.035270398 -0.006448455 -0.041291299 0.002365978 -0.005624886 -0.002317019 0.009598027 -0.015872605 0.037868963 0.015122035 -0.033570452 -0.013859722 0.000140794 -0.026312135 0.019558731 -0.006068835 0.037476757 -0.011691487 -0.006161213 0.001960337 0.003962882 0.003532654 -0.005017486 0.003986623 0.004000714 -0.005301128 -0.003639963 -0.005348413 -0.000496515 -0.006610489 -0.005473291 0.003290316 0.008071645 -0.003832975 0.006435468 0.002282788 0.006705096 0.000115988 0.005345219 0.000049397 0.003017452 -0.007607216 -0.003089852 0.005778044 0.014722654 0.004435127 -0.015441544 -0.006614658 -0.006397357 0.000099729 -0.003995742 -0.002546380 -0.005079981 -0.005073583 0.008475268 -0.004300094 0.000816036 -0.000499654 0.000379509 -0.006146270 -0.004124160 -0.007748035 0.000086616 0.001204008 0.002417854 0.004920185 0.013120621 0.002880897 -0.003515481 -0.005822020 -0.011207940 -0.004516145 0.005206819 0.001229342 0.012377602 -0.001059918 0.010085957 -0.008722341 0.001268978 0.000822113 -0.006361303 -0.001510561 -0.003888355 0.002961606 -0.008611070 0.001815094 -0.008606931 -0.001254664 0.005800479 0.000667225 0.045373069 0.012837400 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1175.85522242315 -1175.85526952279 -0.000047099638 -1175.85526844945 0.000001073338 -1175.85527005554 -0.000001606084 -1175.85527008620 -0.000000030664 -1175.85527011033 -0.000000024131 -1175.85527011164 -0.000000001310 -1175.85527011183 -0.000000000193 -1175.85527011186 -0.000000000024 -1175.85527011 9 1.170392972070e+03 -7.062382117797e+03 2.558319647843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -18.838211 -18.795678 -18.756613 -18.749424 -14.051881 -14.045299 -14.042567 -13.989701 -13.983996 -13.935009 -10.064745 -10.024612 -10.014679 -9.978110 -9.962334 -9.957243 -9.947131 -9.937483 -9.918287 -9.909372 -9.907796 -9.900558 -9.892957 -9.875325 -1.046397 -0.973296 -0.966058 -0.960074 -0.927838 -0.872853 -0.862427 -0.821623 -0.791958 -0.766479 -0.743801 -0.715663 -0.698904 -0.682148 -0.650843 -0.625765 -0.603826 -0.581462 -0.569365 -0.553945 -0.544449 -0.533000 -0.530589 -0.509895 -0.504912 -0.487740 -0.466529 -0.458981 -0.448444 -0.446672 -0.443230 -0.439298 -0.430058 -0.424952 -0.417614 -0.414637 -0.398386 -0.394478 -0.385107 -0.380064 -0.375389 -0.372548 -0.364047 -0.362128 -0.361752 -0.358296 -0.348269 -0.343692 -0.338543 -0.334140 -0.326434 -0.325695 -0.305837 -0.301656 -0.292140 -0.283104 -0.270551 -0.262580 -0.247674 -0.242033 -0.238181 -0.232164 -0.221574 -0.215031 -0.199059 -0.189432 -0.143671 -0.077336 -0.050845 -0.042574 -0.014057 0.013454 0.018062 0.041709 0.053020 0.068498 0.079337 0.083479 0.089959 0.092212 0.095449 0.101620 0.108990 0.111190 0.120383 0.121769 0.128897 0.130035 0.137151 0.140637 0.142679 0.146293 0.149703 0.154477 0.156635 0.160230 0.164529 0.168354 0.172217 0.173997 0.180973 0.184730 0.189710 0.195546 0.201011 0.204072 0.205335 0.218807 0.221588 0.231239 0.232193 0.241270 0.246350 0.249840 0.259174 0.267012 0.269904 0.274368 0.279562 0.281885 0.294495 0.301445 0.302940 0.312527 0.317332 0.323979 0.334005 0.338201 0.343590 0.347024 0.355186 0.360698 0.368143 0.375213 0.378041 0.380079 0.387347 0.392119 0.401364 0.408314 0.413310 0.422380 0.429450 0.433797 0.437951 0.450360 0.456987 0.461330 0.467595 0.470751 0.476901 0.478937 0.482066 0.489778 0.495350 0.500180 0.506509 0.511781 0.514476 0.524172 0.546954 0.555597 0.562523 0.569959 0.589726 0.597388 0.609176 0.616675 0.628868 0.639841 0.644675 0.648448 0.664163 0.678581 0.693437 0.700348 0.714733 0.722141 0.742139 0.759750 0.769881 0.777923 0.785256 0.797589 0.805653 0.810539 0.823141 0.825816 0.836679 0.843663 0.859114 0.868332 0.871522 0.877910 0.918166 0.918856 0.926717 0.934557 0.945587 0.963586 0.967840 0.972307 0.983919 0.990935 0.991694 1.003083 1.011277 1.027069 1.054438 1.074195 1.082699 1.094044 1.101971 1.107291 1.116499 1.124835 1.151234 1.153803 1.171534 1.180596 1.190466 1.204092 1.219149 1.245434 1.250477 1.258809 1.278264 1.336462 1.364274 1.396913 1.411164 1.443972 1.467480 1.488431 1.503355 1.524925 1.614906 1.669054 1.687467 1.714657 22.370598 22.389796 22.411704 22.477941 22.484912 22.530939 22.577207 22.585711 22.593137 22.614577 22.650571 22.667793 22.673849 22.688642 31.443597 31.476239 31.481188 31.491368 31.523280 31.527294 41.441211 41.507081 41.535704 41.558030 29.115814 29.117069 29.117794 29.117640 22.044806 22.045201 22.043848 22.049407 22.048036 22.049570 15.956430 15.957679 15.957494 15.957770 15.956478 15.959230 15.955550 15.956254 15.956453 15.954756 15.957122 15.960340 15.958045 15.957558 2.508805 2.402312 2.798207 2.472343 1.810156 2.110520 2.186622 1.771451 2.086602 1.726021 1.578858 1.625522 1.542700 1.626082 1.713603 1.595315 1.736643 1.744626 1.502654 1.625599 1.613238 1.524277 1.491827 1.272689 1.518220 1.456523 1.269237 1.507024 1.551021 1.573227 1.374601 1.702964 1.385790 1.602268 1.194909 1.563307 1.276404 1.431669 1.412200 1.405557 1.434259 1.969066 1.457249 1.971447 1.578659 1.958877 1.653755 1.319425 1.444881 1.555896 1.391244 1.405191 1.611119 2.037631 1.348603 1.361190 1.104514 2.323122 1.815383 1.854432 2.116683 2.122272 2.295616 1.951391 1.317188 1.735582 1.619872 2.316143 2.131189 2.147361 1.791944 1.576377 1.721066 1.400415 1.415652 1.362019 1.210361 1.352037 1.383944 1.342447 1.477468 1.421889 1.237091 1.423779 1.557764 1.335957 1.814246 1.524632 1.355627 1.431786 1.604529 1.347117 1.279377 1.525806 1.408493 1.397941 1.463494 1.494182 1.377745 1.297090 1.690424 1.519275 1.629670 1.412239 1.502704 1.571500 1.570590 1.472731 1.787427 1.404855 1.465683 1.799513 1.595479 1.295873 1.772847 1.625847 1.532917 1.594139 1.500702 1.479676 1.486223 1.422935 1.395839 2.101841 1.560706 1.780405 1.867158 2.149752 2.053033 1.886817 1.846889 1.923274 1.995913 2.278770 2.517551 2.046492 1.738961 1.952544 1.821760 1.910041 1.703027 2.045955 1.893348 2.428108 2.402205 2.112589 2.380196 2.585883 2.585471 2.353645 2.390982 2.274020 3.012936 2.894717 2.305204 2.463739 2.813379 2.035806 2.088385 2.145030 2.320612 2.104545 2.036336 2.352173 2.341461 2.212746 2.452325 2.347671 2.155891 2.199045 2.077759 2.379924 2.287154 2.172518 2.337758 2.369377 2.481309 2.288631 2.686670 2.625342 2.639430 2.412576 2.546710 2.666413 2.556340 2.790806 2.650056 2.435629 2.691418 2.715322 2.754248 2.858323 2.716869 2.790751 2.903605 2.911026 2.718400 2.865496 2.877865 2.845129 3.045561 2.970443 2.875957 2.838931 2.902059 2.741092 2.873959 2.861032 2.854759 2.938826 2.670323 2.788404 2.782218 2.920865 2.722679 2.692768 2.892818 2.807174 2.727717 2.821223 2.871489 2.903722 2.870191 2.778344 2.871904 3.171845 2.838942 3.050272 3.080969 3.320591 3.235303 3.425500 3.666137 3.633378 2.930510 3.833609 4.909170 5.107884 5.139079 5.179852 57.408992 57.409248 57.406040 57.404229 57.398455 57.411411 57.393661 57.398210 57.400905 57.398034 57.388414 57.384951 57.386862 57.375392 80.074026 80.072104 80.073647 80.071044 80.072360 80.073730 105.852730 105.841862 105.845431 105.843904 1.170392972070D+03 PT22397.300S 2017-07-22T15:48:09.000+02:00 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 O O O O N N N N N N 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 -0.383369 -0.216928 -0.231655 -0.223841 -0.421655 -0.348311 -0.529522 -0.526605 -0.383331 -0.047547 -0.437220 -0.377187 -0.137780 -0.358177 -0.444196 -0.304848 -0.542341 0.092379 0.294293 -0.573812 0.310625 0.401647 -0.474712 -0.283477 0.222774 0.287347 0.229368 0.201819 0.292595 0.203528 0.222452 0.332276 0.227426 0.190713 0.215275 0.254429 0.224948 0.258719 0.252022 0.312520 0.263309 0.257217 0.247945 0.255489 0.307418 0.265327 0.383763 0.238888 0.00000 -14.04530 -14.04257 -13.98970 -13.98400 -13.93501 -10.06475 -10.02461 -10.01468 -9.97811 -9.96233 -9.95724 -9.94713 -9.93748 -9.91829 -9.90937 -9.90780 -9.90056 -9.89296 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0.26701 0.26990 0.27437 0.27956 0.28188 0.29449 0.30145 0.30294 0.31253 0.31733 0.32398 0.33400 0.33820 0.34359 0.34702 0.35519 0.36070 0.36814 0.37521 0.37804 0.38008 0.38735 0.39212 0.40136 0.40831 0.41331 0.42238 0.42945 0.43380 0.43795 0.45036 0.45699 0.46133 0.46760 0.47075 0.47690 0.47894 0.48207 0.48978 0.49535 0.50018 0.50651 0.51178 0.51448 0.52417 0.54695 0.55560 0.56252 0.56996 0.58973 0.59739 0.60918 0.61667 0.62887 0.63984 0.64468 0.64845 0.66416 0.67858 0.69344 0.70035 0.71473 0.72214 0.74214 0.75975 0.76988 0.77792 0.78526 0.79759 0.80565 0.81054 0.82314 0.82582 0.83668 0.84366 0.85911 0.86833 0.87152 0.87791 0.91817 0.91886 0.92672 0.93456 0.94559 0.96359 0.96784 0.97231 0.98392 0.99093 0.99169 1.00308 1.01128 1.02707 1.05444 1.07419 1.08270 1.09404 1.10197 1.10729 1.11650 1.12483 1.15123 1.15380 1.17153 1.18060 1.19047 1.20409 1.21915 1.24543 1.25048 1.25881 1.27826 1.33646 1.36427 1.39691 1.41116 1.44397 1.46748 1.48843 1.50336 1.52492 1.61491 1.66905 1.68747 1.71466 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5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85937 0.95517 0.88623 1.01229 1.24346 1.19282 0.22253 0.48273 0.41017 1.13254 0.85915 0.97632 0.85711 1.27987 1.04287 1.05173 0.45655 0.38345 0.20531 1.13251 0.85921 0.97003 0.86808 1.24430 1.10175 1.03272 0.44916 0.40971 0.22453 1.13247 0.85926 0.96494 0.87014 1.26498 1.09133 1.03370 0.46673 0.41154 0.22754 1.15916 0.83112 0.82475 0.71762 1.00907 1.11244 0.99366 0.18957 0.39838 0.16682 1.15918 0.83112 0.82830 0.71456 0.96916 1.13885 0.99904 0.12908 0.41809 0.17940 1.15923 0.83127 0.82339 0.77497 0.93974 0.92509 1.23124 0.18148 0.17052 0.56867 1.15930 0.83118 0.82980 0.77655 0.97147 0.93358 1.17353 0.23620 0.17066 0.52558 1.15921 0.83101 0.83739 0.74306 1.04993 1.02775 1.03148 0.29029 0.20708 0.24241 1.15983 0.83037 0.88734 0.76477 0.90972 1.07160 0.92344 0.21294 0.28930 0.06958 1.17430 0.81417 0.72502 0.64658 0.93689 0.83029 0.88900 0.21474 0.03629 0.14276 1.17428 0.81425 0.72212 0.62559 0.90512 0.87428 0.88075 0.14967 0.08324 0.14096 1.17432 0.81406 0.73324 0.61310 0.80174 0.91443 0.89231 0.04007 0.10201 0.05932 1.17432 0.81419 0.72690 0.60775 0.90277 0.86580 0.88421 0.18098 0.05649 0.14302 1.17437 0.81429 0.73045 0.62239 0.86435 0.86621 0.87967 0.13583 0.12678 0.17021 1.17439 0.81408 0.73265 0.58835 0.84786 0.82917 0.90458 0.08448 0.03964 0.18383 1.17423 0.81418 0.72188 0.66801 0.88779 0.85378 0.94643 0.16952 0.09622 0.22358 1.17466 0.81385 0.80826 0.25915 0.84109 0.71563 0.86859 0.11790 0.17673 0.08932 1.17454 0.81417 0.79147 0.24276 0.85469 0.76227 0.86660 0.08757 0.13440 0.02992 1.17423 0.81421 0.72750 0.69080 0.78768 0.96138 0.91872 0.05736 0.22639 0.12656 1.17459 0.81404 0.79375 0.24506 0.86458 0.73713 0.86227 0.05435 0.12508 0.02110 1.17436 0.81415 0.75486 0.32643 0.84214 0.91978 0.81097 0.06846 -0.04828 -0.06704 1.17434 0.81418 0.75264 0.54587 0.84053 0.84876 0.92376 0.19797 0.14443 0.23892 1.17436 0.81431 0.77440 0.41204 0.87470 0.81014 0.90016 0.17605 0.12122 0.15409 0.51165 0.25129 0.50960 0.22793 0.51317 0.29545 0.51445 0.28511 0.50522 0.19806 0.51281 0.27434 0.51183 0.27915 0.48181 0.17077 0.51471 0.27056 0.51563 0.33345 0.51725 0.28038 0.50526 0.23812 0.51117 0.27115 0.50406 0.23454 0.50789 0.23223 0.48222 0.17395 0.49977 0.21346 0.50022 0.21762 0.48282 0.19234 0.50538 0.23894 0.47174 0.16671 0.51602 0.21817 0.47040 0.13857 0.51194 0.23319 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 O O O O N N N N N N 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 -0.397118 -0.244908 -0.292007 -0.322613 -0.402570 -0.366779 -0.605587 -0.607837 -0.419611 -0.118891 -0.410047 -0.370257 -0.144605 -0.356432 -0.384550 -0.199020 -0.555613 0.134818 0.241605 -0.484832 0.308053 0.404171 -0.481400 -0.211459 0.237060 0.262467 0.191384 0.200441 0.296716 0.212857 0.209018 0.347420 0.214727 0.150924 0.202370 0.256616 0.217671 0.261404 0.259885 0.343830 0.286766 0.282158 0.324837 0.255673 0.361554 0.265812 0.391026 0.254870 0.00000 -6.01022929e-01 -1.45445379e+00 -1.41366029e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5276 -3.6969 -0.3593 4.0162 -117.7400 -152.2546 -151.4832 -7.9385 13.3598 -11.8624 22.7526 -11.7620 -10.9906 -7.9385 13.3598 -11.8624 -101.7676 -83.1438 77.7301 -16.7136 -18.8430 75.6505 17.2517 14.0743 -4.6289 -25.6924 -6137.3726 -4252.4205 -862.2928 -79.7256 430.4465 -7.5353 -246.7422 50.6487 -75.2880 -2013.1038 -1503.4314 -926.4518 -149.6140 161.6707 51.2914 0 -1175.8552701 7.498E-9 4.094E-5 16.916026,-8.7447692,-8.1712569,-5.9020909,9.9326979,-8.8194401 C01 [X(C14H24N6O4)] -0.6010229 -1.4544538 -0.141366 @ 0.000036641 -0.000009933 -0.000038389 0.000021277 0.000038520 0.000026021 0.000015590 0.000027479 -0.000021151 -0.000020478 -0.000027457 0.000038360 -0.000034088 -0.000030677 0.000048825 0.000059895 0.000028273 -0.000052568 0.000051124 -0.000050775 -0.000025652 0.000026187 0.000099523 0.000099790 -0.000044964 0.000054963 -0.000032873 0.000075761 0.000073496 -0.000011095 -0.000070646 -0.000102945 -0.000042340 0.000009144 0.000047021 0.000018513 0.000041327 0.000094312 0.000043039 -0.000027877 0.000000088 0.000023376 -0.000060199 -0.000053772 -0.000070082 -0.000123445 0.000005707 0.000050191 0.000108264 0.000076335 0.000030172 -0.000093232 -0.000056023 -0.000050425 0.000024432 -0.000039860 -0.000009510 -0.000069082 0.000006808 0.000008884 0.000007664 -0.000008416 -0.000008638 -0.000082847 -0.000025606 0.000158898 0.000038401 -0.000021082 -0.000029166 0.000029651 -0.000093597 -0.000020084 0.000028672 0.000004141 0.000002716 0.000008884 0.000015397 0.000011074 0.000005429 -0.000007714 -0.000013230 0.000008786 0.000005190 -0.000006709 0.000005492 0.000002654 -0.000022135 0.000018620 -0.000013662 -0.000015836 -0.000003801 0.000006830 -0.000001321 0.000013729 0.000019462 -0.000021895 0.000029730 -0.000050413 -0.000015472 0.000032354 0.000004271 0.000025357 0.000035054 0.000003976 -0.000001906 0.000008918 -0.000008923 -0.000023470 -0.000023858 -0.000000895 -0.000063517 -0.000000401 0.000005732 -0.000001403 -0.000000960 0.000010501 -0.000015175 -0.000002316 0.000009546 0.000005874 -0.000015351 0.000002017 0.000021873 -0.000009395 0.000001217 0.000023467 -0.000011982 -0.000042186 -0.000063706 -0.000014986 0.000003673 0.000003583 0.000015341 0.000016143 0.000003168 -0.000028210 -0.000024105 0.000024617 -0.000001138 0.000017650 0.000004603 -0.000017114 -0.000012882 0.000005345 316.1875999999998 AuxInfo=1/0/N:12,14,11,15,17,23,20,24,22,16,13,19,21,18,8,7,10,6,9,5,3,4,1,2/CRV:6.3,8.3,9.3,12.3,13.3,14.3,17.2,21.1,22.1,24.1/rA:48OO1O1O1NNNNNN2CCCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s5s11;s12;s8s14;s7;s16;s1s2s13;s3s5;s6s19;s4s6s16;s9s17;s10s22;s9s10;s11;s11;s12;s12;s13;s14;s14;s5;s16;s15;s15;s17;s17;s20;s20;s6;s7;s7;s8;s8;s9;s23;s1;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000148961 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C14H24N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.1875999999998 0 1 AuxInfo=1/0/N:12,14,11,15,17,23,20,24,22,16,13,19,21,18,8,7,10,6,9,5,3,4,1,2/CRV:6.3,8.3,9.3,12.3,13.3,14.3,17.2,21.1,22.1,24.1/rA:48OO1O1O1NNNNNN2CCCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s5s11;s12;s8s14;s7;s16;s1s2s13;s3s5;s6s19;s4s6s16;s9s17;s10s22;s9s10;s11;s11;s12;s12;s13;s14;s14;s5;s16;s15;s15;s17;s17;s20;s20;s6;s7;s7;s8;s8;s9;s23;s1;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5324.inp" -scrdir="/scratch/" chk=000148961-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 000148961 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 16 16 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000261 0.000065 0.055987 0.020333 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.591925e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2157.8142249923 288 672 288 91 91 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 0 316.1875999999998 AuxInfo=1/0/N:12,14,11,15,17,23,20,24,22,16,13,19,21,18,8,7,10,6,9,5,3,4,1,2/CRV:6.3,8.3,9.3,12.3,13.3,14.3,17.2,21.1,22.1,24.1/rA:48OO1O1O1NNNNNN2CCCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s5s11;s12;s8s14;s7;s16;s1s2s13;s3s5;s6s19;s4s6s16;s9s17;s10s22;s9s10;s11;s11;s12;s12;s13;s14;s14;s5;s16;s15;s15;s17;s17;s20;s20;s6;s7;s7;s8;s8;s9;s23;s1;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323847 0.000000 5.165247 4.936863 0.000000 8.303187 6.812615 4.784047 0.000000 3.649922 2.716074 2.326340 4.798582 0.000000 7.194015 6.164338 2.725288 2.324099 3.603993 0.000000 10.313372 9.290630 5.562674 3.237414 6.775593 3.202751 0.000000 7.311442 7.261376 7.045091 7.214011 6.599686 7.372969 8.793620 0.000000 8.483957 7.319779 5.716678 2.798551 5.621310 4.113316 4.604300 4.944634 0.000000 8.528327 7.884168 6.303365 4.883147 6.359877 5.518977 6.054262 3.163622 2.256000 0.000000 3.005666 3.505540 3.233712 6.297466 2.524390 5.131352 7.938816 5.042044 6.033323 5.824174 0.000000 3.651448 3.608166 4.250949 6.048546 3.122658 5.455738 8.074972 3.858577 5.285311 4.935422 1.544465 0.000000 2.408067 2.468569 2.846383 6.118874 1.473098 4.821385 7.919067 6.386809 6.512247 6.798392 1.565094 2.615031 0.000000 4.995447 5.147936 4.949844 6.378818 4.387974 5.928011 8.082815 2.483329 4.983249 3.999819 2.561937 1.545623 3.957966 0.000000 5.966862 5.836634 6.278166 6.765139 5.460408 6.816856 8.715584 1.473070 4.911101 3.705940 3.948086 2.579368 5.184164 1.545961 0.000000 9.190259 8.233345 4.685871 2.495183 5.755579 2.455059 1.471951 7.333313 3.340711 4.682193 6.679260 6.704649 6.820026 6.638379 7.247682 0.000000 9.875795 8.865897 5.833185 2.907871 6.606962 3.729293 2.464420 6.795113 2.539696 3.795634 7.243654 6.960599 7.605322 6.640041 6.942012 1.555973 0.000000 1.388662 1.253553 4.291428 6.995859 2.409457 6.006042 9.152806 6.903314 7.363107 7.679596 2.551468 3.073564 1.521861 4.582935 5.533542 8.055182 8.750970 0.000000 4.832428 4.070252 1.274389 4.097220 1.369021 2.420183 5.585435 6.898343 5.234488 6.118428 3.180922 3.891282 2.481417 4.829985 5.979011 4.664457 5.713972 3.705318 0.000000 6.116590 4.883667 2.444832 2.864933 2.478478 1.466561 4.579366 7.486470 4.707164 6.113855 4.544241 4.918698 3.866173 5.750274 6.661478 3.848845 4.955146 4.854854 1.542301 0.000000 8.124980 6.929776 3.960595 1.274852 4.561471 1.376987 2.455210 7.171233 3.134848 4.850381 5.907087 5.910062 5.795400 6.164095 6.789058 1.550468 2.554426 6.894027 3.574000 2.497588 0.000000 9.116374 8.181810 5.704020 3.186665 6.157633 4.057461 3.832652 5.337799 1.403750 2.309902 6.422966 5.904487 6.996939 5.418289 5.547525 2.576635 1.504571 8.055015 5.510178 5.022349 3.041389 0.000000 9.125738 8.481488 6.069350 4.466183 6.573300 4.979186 4.930218 4.385850 2.220936 1.405839 6.285260 5.689563 7.149031 4.860028 4.900102 3.645528 2.671750 8.219000 6.038027 5.877358 4.202806 1.401269 0.000000 8.120539 7.142528 6.077431 4.017169 5.765522 5.029935 5.850511 3.653134 1.382720 1.353236 5.659151 4.660507 6.392303 4.101576 3.736601 4.495513 3.691055 7.132987 5.628910 5.434147 4.288055 2.257674 2.192482 0.000000 2.730655 3.944063 3.992502 7.392016 3.447280 6.138532 8.901264 5.362872 7.022991 6.582036 1.105589 2.191538 2.175426 2.945663 4.316684 7.650816 8.209897 2.824067 4.122864 5.561866 6.956955 7.358441 7.085871 6.544278 0.000000 3.980497 4.392618 2.575558 5.896346 2.719496 4.524692 7.150009 5.034310 5.643850 5.398190 1.105165 2.188692 2.152197 2.691408 4.192042 5.907470 6.533490 3.470023 2.863965 4.215680 5.317650 5.809704 5.649162 5.388135 1.780321 0.000000 4.110017 3.391793 4.084667 5.111077 2.701497 4.788397 7.414293 4.098271 4.504052 4.565596 2.186548 1.109695 2.741969 2.168982 2.838707 6.066266 6.299724 3.187159 3.448393 4.195789 5.129023 5.285496 5.291848 4.020740 3.093475 2.646571 0.000000 3.234863 3.311992 5.147330 6.887084 3.694739 6.411312 9.102760 4.192366 6.108911 5.728881 2.189542 1.110088 2.993330 2.188065 2.774845 7.740872 7.955300 2.892440 4.698714 5.721974 6.866212 6.851713 6.620272 5.384942 2.457537 3.096023 1.778039 0.000000 2.620322 3.204154 2.687889 6.702228 2.112965 5.083310 8.146829 7.188028 7.286116 7.551507 2.172727 3.535194 1.106467 4.720936 6.070159 7.154764 8.093352 2.154513 2.710813 4.190317 6.218048 7.617654 7.765591 7.247684 2.429213 2.457554 3.780950 3.924542 0.000000 5.044198 5.665395 5.366853 7.351193 5.015268 6.686542 8.814237 2.793980 5.957586 4.747945 2.771005 2.200027 4.307436 1.107354 2.170792 7.389280 7.435055 4.920614 5.450354 6.533225 7.021916 6.243452 5.540890 5.057787 2.737345 2.877668 3.098264 2.607323 4.892367 0.000000 5.636585 5.651905 4.459215 5.702993 4.341760 5.199406 7.118145 2.618423 4.262204 3.250206 2.831543 2.175709 4.161920 1.108840 2.169242 5.671538 5.666890 5.075782 4.463704 5.266122 5.362101 4.491137 3.904701 3.514221 3.396101 2.524729 2.471180 3.094899 4.836127 1.774698 0.000000 3.836923 2.257554 3.249181 4.672943 1.025658 3.931982 7.051482 6.781791 5.583150 6.520221 3.179554 3.380538 2.138662 4.728934 5.563069 6.054442 6.801060 2.459470 2.099120 2.649068 4.709414 6.321191 6.837504 5.736867 4.097879 3.553782 2.725834 3.765449 2.919163 5.474635 4.783748 0.000000 8.798248 8.117584 4.144409 3.301376 5.541435 2.532661 2.178210 6.976782 3.726935 4.570428 6.150833 6.325565 6.424827 6.164889 6.934843 1.119426 2.173213 7.771886 4.399282 3.937728 2.167291 2.814267 3.501195 4.635237 7.039034 5.263515 5.852266 7.409739 6.661408 6.789775 5.143247 6.015159 0.000000 6.038822 5.472268 6.228816 6.084500 5.165536 6.427661 8.341338 2.185723 4.297320 3.526376 4.168141 2.674917 5.142618 2.172949 1.123180 6.899765 6.554653 5.397674 5.721481 6.197642 6.294227 5.173261 4.762158 3.163738 4.742521 4.467669 2.490166 2.853857 6.134615 3.076386 2.615880 5.084593 6.754256 0.000000 5.814607 5.870850 6.988266 7.719568 5.966992 7.738833 9.780258 2.110227 5.947962 4.765770 4.288008 2.925560 5.493887 2.178186 1.108484 8.316381 8.038754 5.584911 6.664786 7.445114 7.785442 6.643700 5.992779 4.757369 4.441630 4.740720 3.363804 2.694369 6.375247 2.438257 3.075102 6.015835 7.997249 1.782819 0.000000 10.436127 9.212067 6.520609 2.746046 7.077141 4.142181 2.611530 7.445642 2.753290 4.395660 7.956749 7.587428 8.194547 7.366877 7.541498 2.154068 1.105477 9.237539 6.236145 5.258614 2.804823 2.159830 3.445049 4.040150 8.971129 7.334583 6.812631 8.522091 8.735491 8.239406 6.465964 7.130346 3.067974 7.016701 8.613982 0.000000 10.682230 9.816763 6.483009 3.982184 7.489581 4.547266 2.705912 7.201458 3.409447 4.173727 7.935072 7.703118 8.401950 7.225371 7.532346 2.167496 1.106189 9.618246 6.534789 5.870089 3.496643 2.136336 2.853328 4.375040 8.836801 7.138520 7.142233 8.725748 8.822531 7.920603 6.192615 7.767199 2.478023 7.260291 8.639982 1.784960 0.000000 6.191959 4.631815 3.329752 2.411777 2.651540 2.091750 4.885728 7.202908 4.224851 5.818809 4.735454 4.780041 4.101224 5.641717 6.328827 4.075030 4.905896 4.844754 2.224198 1.103867 2.562050 4.823292 5.746245 4.935595 5.807007 4.582261 3.876606 5.488556 4.662854 6.546351 5.247035 2.423442 4.366141 5.703751 7.090635 5.051112 5.927825 0.000000 6.478445 5.194656 2.945287 3.497715 3.017717 2.133379 4.921929 8.573707 5.689164 7.198283 5.305255 5.819487 4.375087 6.760487 7.702741 4.491869 5.724127 5.238559 2.174659 1.107927 3.181136 5.975918 6.904478 6.490849 6.253026 5.028016 5.125955 6.544521 4.522031 7.502661 6.320449 3.108828 4.642949 7.225013 8.439978 5.928277 6.609133 1.789405 0.000000 7.221601 6.509767 2.282106 3.236733 3.818773 1.027452 3.288346 7.446037 4.632298 5.701812 5.017435 5.553821 4.819505 5.922263 6.966645 2.585208 3.971717 6.157618 2.495464 2.109199 2.093281 4.328145 5.055787 5.443246 5.928569 4.246603 5.069187 6.566267 4.903100 6.542803 5.125861 4.375302 2.238643 6.737870 7.892023 4.581952 4.597208 2.958504 2.655955 0.000000 11.186238 10.230807 6.391877 4.090242 7.702084 4.166538 1.022498 9.177068 5.054576 6.313849 8.699232 8.804429 8.788799 8.669244 9.248796 2.119868 2.623245 10.056991 6.507448 5.573247 3.377466 4.088823 5.065941 6.262904 9.629614 7.859256 8.185735 9.851925 9.004617 9.359284 7.654943 8.006754 2.645814 8.922236 10.336887 2.756552 2.447168 5.871609 5.934478 4.147481 0.000000 10.193065 9.213824 5.286241 3.620537 6.646492 3.065593 1.021908 9.378356 5.358767 6.811465 7.969989 8.280839 7.798319 8.425264 9.193309 2.130955 3.406125 9.048241 5.379761 4.371205 2.729014 4.673646 5.733080 6.579588 8.906524 7.174764 7.648926 9.303002 7.907849 9.117369 7.491455 6.969175 2.571475 8.840958 10.228135 3.579103 3.665249 4.848535 4.514418 3.035503 1.712449 0.000000 7.748232 7.538795 6.766397 6.545885 6.538935 6.799741 7.939903 1.033987 4.139659 2.180871 5.232080 4.146947 6.517477 2.801113 2.104461 6.498614 5.861738 7.198803 6.647711 7.086111 6.471890 4.401183 3.380866 2.884505 5.698470 5.039771 4.205911 4.692081 7.296535 3.270746 2.515250 6.745955 6.169022 2.499405 2.996267 6.525916 6.217586 6.820607 8.191241 6.872601 8.266674 8.578083 0.000000 8.004509 7.913399 8.036047 7.920831 7.469161 8.267575 9.581211 1.024706 5.513475 3.709090 5.938445 4.667094 7.252728 3.388677 2.110004 8.135128 7.466861 7.638801 7.831074 8.363399 7.980921 5.976333 5.005262 4.152015 6.211935 6.011890 4.872643 4.831141 8.091495 3.633537 3.631272 7.568883 7.844607 2.640453 2.362777 8.040381 7.850128 7.999873 9.448477 8.392826 9.930106 10.216216 1.706922 0.000000 8.433588 7.033519 5.670567 2.043383 5.388596 3.791740 4.433259 5.705078 1.027025 3.250367 6.214304 5.516250 6.450722 5.488213 5.462711 3.320537 2.769673 7.216917 5.013855 4.245898 2.748205 2.133201 3.200597 2.183141 7.264933 5.902770 4.595637 6.288588 7.237036 6.519492 4.856046 5.213798 3.925706 4.712816 6.440749 2.678683 3.794498 3.614661 5.134989 4.502353 5.008335 5.115926 4.990424 6.264892 0.000000 9.705331 9.261052 6.476295 5.316474 7.258729 5.562581 5.197530 4.745143 3.287001 2.175592 6.768121 6.301604 7.729568 5.327752 5.455040 4.037103 3.123064 8.885638 6.639351 6.576050 4.871560 2.244251 1.087904 3.224570 7.470569 6.026972 6.050100 7.257355 8.245828 5.832026 4.321982 7.632640 3.691762 5.505019 6.520878 4.001826 2.919658 6.581784 7.576928 5.460286 5.165469 5.984939 3.739679 5.354197 4.237299 0.000000 0.995501 2.414631 6.071358 8.918719 4.367642 7.962535 11.102726 7.812024 9.092995 9.169200 3.885214 4.281620 3.280055 5.629312 6.417808 9.980402 10.621102 1.964887 5.628536 6.807941 8.847898 9.825107 9.851377 8.687551 3.611512 4.908686 4.675152 3.657074 3.553704 5.695978 6.365719 4.360611 9.649418 6.427541 6.133542 11.124862 11.465418 6.776139 7.122979 8.066830 11.994183 10.993999 8.318754 8.417508 8.997545 10.478051 0.000000 7.795301 6.715545 6.456725 4.487815 5.747738 5.584825 6.728004 3.451731 2.181419 2.170743 5.611672 4.402524 6.308129 3.965870 3.310331 5.387123 4.669739 6.827731 5.860061 5.727219 4.940592 3.299397 3.249455 1.087034 6.468428 5.553863 3.715308 4.935822 7.263663 4.976725 3.667595 5.572779 5.563762 2.503876 4.198621 4.898248 5.417813 5.084611 6.762734 6.083494 7.209924 7.410004 2.936647 3.807343 2.640462 4.241230 8.257812 0.000000 C14H24N6O4 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 0 316.1875999999998 AuxInfo=1/0/N:12,14,11,15,17,23,20,24,22,16,13,19,21,18,8,7,10,6,9,5,3,4,1,2/CRV:6.3,8.3,9.3,12.3,13.3,14.3,17.2,21.1,22.1,24.1/rA:48OO1O1O1NNNNNN2CCCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s5s11;s12;s8s14;s7;s16;s1s2s13;s3s5;s6s19;s4s6s16;s9s17;s10s22;s9s10;s11;s11;s12;s12;s13;s14;s14;s5;s16;s15;s15;s17;s17;s20;s20;s6;s7;s7;s8;s8;s9;s23;s1;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2682772 0.1533441 0.1086987 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= 18528 NPrTT= 94104 LenC2= 15782 LenP2D= 48129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.91D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 269 269 269 269 269 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1175.30299026681 -1175.36713726723 -0.064147000420 -1175.40402257218 -0.036885304947 -1173.24458985186 2.159432720319 -1175.56616410580 -2.321574253939 -1173.71498449293 1.851179612867 -1175.76342837857 -2.048443885637 -1175.81098742372 -0.047559045153 -1175.85089470628 -0.039907282556 -1175.85417441580 -0.003279709521 -1175.85515875878 -0.000984342981 -1175.85520128894 -0.000042530155 -1175.85520833026 -0.000007041323 -1175.85520098776 0.000007342498 -1175.85520319159 -0.000002203831 -1175.85520241902 0.000000772567 -1175.85520479797 -0.000002378943 -1175.85520496153 -0.000000163559 -1175.85520496736 -0.000000005832 -1175.85520496778 -0.000000000420 -1175.85520496782 -0.000000000045 -1175.85520496787 -0.000000000044 -1175.85520497 22 1.170393244421e+03 -7.062382458745e+03 2.558319784364e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271414 IEndB= 271414 NGot= 402653184 MDV= 402481643 LenX= 402481643 LenY= 402398258 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652412 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 2.72D+02 5.02D+00. AX will form 147 AO Fock derivatives at one time. 146 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 1.73D+02 2.15D+00. 146 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 1.86D-01 4.10D-02. 144 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 1.96D-04 1.01D-03. 94 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 2.05D-08 9.13D-06. 6 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 1.03D-12 7.01D-08. 2 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 5.23D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 685 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.395 13.464 201.850 11.408 -1.124 170.094 333.162 30.841 307.344 18.680 -6.033 379.408 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8964.700S 2017-07-22T16:25:51.000+02:00 -18.83821 -18.79568 -18.75661 -18.74942 -14.05188 -14.04531 -14.04256 -13.98971 -13.98399 -13.93501 -10.06474 -10.02462 -10.01468 -9.97811 -9.96233 -9.95724 -9.94711 -9.93748 -9.91828 -9.90937 -9.90779 -9.90056 -9.89295 -9.87532 -1.04640 -0.97330 -0.96606 -0.96007 -0.92783 -0.87286 -0.86243 -0.82162 -0.79195 -0.76648 -0.74380 -0.71566 -0.69890 -0.68215 -0.65084 -0.62576 -0.60383 -0.58146 -0.56936 -0.55394 -0.54445 -0.53300 -0.53059 -0.50990 -0.50491 -0.48774 -0.46653 -0.45898 -0.44845 -0.44667 -0.44323 -0.43930 -0.43005 -0.42495 -0.41762 -0.41464 -0.39839 -0.39448 -0.38511 -0.38006 -0.37539 -0.37255 -0.36405 -0.36213 -0.36175 -0.35830 -0.34827 -0.34369 -0.33854 -0.33414 -0.32643 -0.32569 -0.30584 -0.30166 -0.29214 -0.28310 -0.27055 -0.26258 -0.24767 -0.24203 -0.23818 -0.23216 -0.22157 -0.21503 -0.19905 -0.18943 -0.14367 -0.07734 -0.05085 -0.04258 -0.01404 0.01345 0.01807 0.04170 0.05302 0.06850 0.07935 0.08349 0.08996 0.09221 0.09545 0.10162 0.10899 0.11121 0.12038 0.12177 0.12891 0.13004 0.13715 0.14064 0.14269 0.14630 0.14971 0.15448 0.15664 0.16023 0.16454 0.16835 0.17221 0.17399 0.18097 0.18473 0.18971 0.19556 0.20102 0.20407 0.20533 0.21883 0.22156 0.23121 0.23220 0.24127 0.24635 0.24985 0.25917 0.26701 0.26991 0.27436 0.27957 0.28192 0.29446 0.30145 0.30295 0.31253 0.31732 0.32395 0.33400 0.33820 0.34359 0.34699 0.35518 0.36071 0.36813 0.37520 0.37804 0.38008 0.38737 0.39210 0.40137 0.40831 0.41332 0.42237 0.42943 0.43380 0.43796 0.45035 0.45698 0.46133 0.46760 0.47073 0.47692 0.47897 0.48207 0.48977 0.49535 0.50017 0.50652 0.51176 0.51445 0.52419 0.54696 0.55560 0.56251 0.56997 0.58971 0.59738 0.60916 0.61668 0.62886 0.63984 0.64469 0.64843 0.66418 0.67861 0.69342 0.70034 0.71475 0.72215 0.74216 0.75972 0.76987 0.77792 0.78525 0.79759 0.80563 0.81055 0.82314 0.82582 0.83664 0.84368 0.85910 0.86832 0.87152 0.87791 0.91816 0.91887 0.92671 0.93456 0.94559 0.96358 0.96784 0.97231 0.98392 0.99095 0.99170 1.00310 1.01128 1.02707 1.05443 1.07420 1.08270 1.09404 1.10199 1.10729 1.11651 1.12484 1.15123 1.15381 1.17153 1.18060 1.19047 1.20411 1.21918 1.24543 1.25050 1.25884 1.27826 1.33646 1.36426 1.39693 1.41117 1.44395 1.46747 1.48846 1.50335 1.52493 1.61489 1.66903 1.68746 1.71465 22.37060 22.38980 22.41170 22.47795 22.48493 22.53094 22.57721 22.58571 22.59314 22.61458 22.65057 22.66779 22.67385 22.68864 31.44359 31.47624 31.48119 31.49137 31.52328 31.52730 41.44121 41.50708 41.53571 41.55804 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 O O O O N N N N N N 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 -0.397113 -0.244890 -0.291959 -0.322699 -0.402501 -0.366763 -0.605527 -0.607857 -0.419717 -0.118918 -0.409964 -0.370233 -0.144491 -0.356509 -0.384477 -0.199146 -0.555660 0.134731 0.241426 -0.484810 0.308137 0.404275 -0.481497 -0.211260 0.237057 0.262430 0.191374 0.200421 0.296713 0.212870 0.209032 0.347429 0.214693 0.150890 0.202357 0.256653 0.217691 0.261406 0.259884 0.343845 0.286768 0.282162 0.324829 0.255679 0.361577 0.265836 0.391033 0.254790 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 21 22 23 24 O O O O N N N N N N C C C C C C C C C C C C C C -0.006080 -0.244890 -0.291959 -0.322699 -0.055072 -0.022918 -0.036597 -0.027349 -0.058140 -0.118918 0.089524 0.021562 0.152222 0.065394 -0.031229 0.015548 -0.081316 0.134731 0.241426 0.036480 0.308137 0.404275 -0.215661 0.043530 -0.00006 4.93922866e-01 -1.49611784e+00 1.20255601e-01 2.27395488e+02 1.34643211e+01 2.01850070e+02 1.14076495e+01 -1.12442811e+00 1.70094159e+02 -8.0077 -4.5516 -0.9187 -0.7201 -0.0673 0.0004 23.3929 27.0821 30.2954 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1719 27.0306 30.2345 40.2920 58.6701 68.5493 76.5795 81.4814 84.3390 92.7810 104.2643 105.0817 126.6827 138.7741 146.2138 156.2019 159.9576 174.9572 203.4217 214.4912 247.9282 263.9576 276.0013 299.2803 313.3159 320.8734 341.0392 348.2724 356.1390 378.4296 412.7701 461.4430 471.2660 505.3738 510.8668 568.5142 592.0789 616.1562 635.0960 645.8248 649.3395 657.4433 686.6755 700.5600 725.0829 727.0646 737.9370 762.2626 772.7718 782.0471 788.6018 793.5303 826.7413 830.7870 864.2473 887.5524 907.3189 918.0811 942.9450 965.9085 971.9779 990.2205 1000.7748 1007.9263 1031.7955 1048.4949 1061.4836 1078.4517 1085.9409 1094.7906 1098.7755 1106.9514 1116.1814 1125.8989 1153.8413 1158.7324 1191.8913 1198.4944 1199.3799 1226.6867 1230.2581 1232.7215 1242.6673 1242.9814 1256.4670 1271.8983 1282.1887 1287.4879 1292.2031 1308.4538 1318.9378 1324.3896 1336.0888 1353.2977 1354.8935 1371.5073 1375.9889 1383.1257 1385.1477 1433.9547 1456.1310 1460.9325 1462.5225 1464.3328 1475.3757 1485.5137 1487.5987 1496.1314 1561.4367 1599.6607 1615.0009 1634.8848 1648.6107 1671.3360 2811.6446 2854.4467 2956.3989 2978.8518 2986.2427 2994.5585 3001.4650 3002.6511 3009.7925 3023.8872 3047.1272 3063.6608 3067.9276 3075.8476 3224.8018 3241.3958 3345.4690 3470.1592 3476.2490 3485.2360 3497.8564 3519.9459 3539.5839 3618.3228 6.1159 6.2159 6.0703 5.5164 9.2837 4.8631 4.4801 5.8208 4.6492 4.5720 3.1070 2.0268 3.9423 4.8460 3.5652 1.2699 2.5523 3.2675 3.1779 4.8874 5.9027 4.5808 3.9725 4.0831 2.7782 4.3821 2.2222 2.0087 1.8798 4.9285 3.4892 2.1090 1.8393 2.7929 3.5351 3.4788 2.3000 3.4735 1.6179 2.6690 1.5028 3.5435 1.3172 4.6297 2.1840 2.2988 1.6818 2.5908 1.8675 1.3367 1.2521 1.2148 2.4277 1.8681 3.3845 1.7018 5.3908 2.6176 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