Gaussian 09 GINC-KIMIK2031 CBGUSER 000182372 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 344.2356999999997 0 1 AuxInfo=1/0/N:26,27,24,25,22,23,18,19,20,21,13,14,15,16,9,11,8,10,7,12,17,6,5,3,4,1,2/E:(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:47OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s6s8;s5;s1s3s8;s9;s9;s11;s11;s2s4s10;s13;s14;s15;s16;s18s19;s20s21;s1;s2;s24;s25;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32575.inp" -scrdir="/scratch/" chk=000182372.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182372 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 R49 1 1 2 2 3 4 5 5 5 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 12 24 17 25 12 17 6 7 11 10 8 9 10 12 13 14 17 15 16 18 28 19 29 20 30 21 31 22 32 22 33 23 34 23 35 36 37 26 38 39 27 40 41 42 43 44 45 46 47 1.3792 1.4644 1.3667 1.4672 1.2086 1.2063 1.3667 1.4088 1.4477 1.3573 1.4048 1.4629 1.4372 1.464 1.4037 1.4058 1.4872 1.4044 1.4045 1.3974 1.0951 1.3959 1.0901 1.3964 1.0909 1.3968 1.0926 1.398 1.0893 1.3998 1.0893 1.3993 1.0904 1.3988 1.0905 1.0894 1.0895 1.5143 1.1053 1.1046 1.5133 1.1046 1.1057 1.0981 1.1005 1.0959 1.0981 1.1011 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 17 6 6 7 5 5 5 8 7 7 10 7 7 13 6 6 8 5 5 15 1 1 3 9 9 18 9 9 19 11 11 20 11 11 21 2 2 4 13 13 22 14 14 22 15 15 23 16 16 23 18 18 19 20 20 21 1 1 1 26 26 38 2 2 2 27 27 40 24 24 24 42 42 43 25 25 25 45 45 46 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 24 25 7 11 11 10 8 9 9 10 12 12 13 14 14 8 17 17 15 16 16 3 8 8 18 28 28 19 29 29 20 30 30 21 31 31 4 10 10 22 32 32 22 33 33 23 34 34 23 35 35 19 36 36 21 37 37 26 38 39 38 39 39 27 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 117.4976 117.5956 111.7274 119.7972 128.4701 106.2618 105.6713 124.1239 130.1538 105.8995 129.2821 124.7988 119.7144 120.2028 120.0745 110.4378 122.8992 126.6379 119.4579 119.1814 121.3577 121.8071 109.8291 128.3517 119.7608 119.7038 120.5238 119.7477 120.1053 120.1462 118.7997 120.8672 120.333 118.8417 120.4351 120.7181 123.9749 108.8264 127.1913 120.1717 119.7475 120.0805 120.1649 119.8523 119.9826 120.4516 119.5489 119.9985 120.4051 119.5528 120.042 120.0781 120.0171 119.9044 120.1371 119.9199 119.9423 109.2787 108.7799 100.9078 112.8173 113.4833 110.8255 109.9276 108.42 100.2926 112.948 113.5024 110.9185 111.4709 111.1463 111.5617 106.9802 108.0105 107.4531 111.5183 111.1817 111.5378 106.9777 107.8848 107.5195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 12 12 12 25 25 17 17 17 7 11 6 6 11 11 6 6 7 7 5 5 5 5 9 9 5 5 8 8 7 7 12 12 7 7 10 10 7 7 14 14 7 7 13 13 6 6 8 8 5 5 16 16 5 5 15 15 9 9 28 28 9 9 29 29 11 11 30 30 11 11 31 31 13 13 32 32 14 14 33 33 15 15 34 34 16 16 35 35 1 1 1 38 38 38 39 39 39 2 2 2 40 40 40 41 41 41 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 12 12 24 24 24 17 17 25 25 25 6 6 7 7 7 7 11 11 11 11 10 10 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 3 8 26 38 39 4 10 27 40 41 10 10 8 9 8 9 15 16 15 16 8 17 10 12 10 12 13 14 13 14 6 17 6 17 1 3 1 3 18 28 18 28 19 29 19 29 2 4 2 4 20 30 20 30 21 31 21 31 22 32 22 32 22 33 22 33 23 34 23 34 23 35 23 35 19 36 19 36 18 36 18 36 21 37 21 37 20 37 20 37 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 3.1647 -178.0017 81.7836 -41.7807 -158.3931 -0.4002 178.6754 76.251 -47.6573 -163.9499 0.0946 -179.1371 -0.3564 177.2757 178.7921 -3.5758 138.4425 -40.9283 -40.6459 139.9833 0.2061 178.492 0.4536 178.8806 -176.9816 1.4454 126.3504 -54.6887 -56.633 122.3279 -0.424 -178.6304 -178.9414 2.8522 46.4501 -134.8139 -135.3922 43.3438 179.4876 0.7214 0.5254 -178.2408 -179.3814 0.2893 -0.4242 179.2465 72.7434 -108.2189 -109.2584 69.7793 179.6355 -0.4838 -1.0078 178.8728 -179.9166 0.8981 0.725 -178.4603 -0.2184 179.9559 178.5375 -1.2882 0.0156 179.8367 -179.6549 0.1661 0.5707 -179.7681 -179.3105 0.3506 -0.0014 -179.8868 179.1815 -0.7039 -0.1895 -179.9666 179.6355 -0.1415 0.2915 -179.9312 -179.5293 0.248 0.1318 179.8289 -179.5278 0.1693 -0.4223 179.8807 179.4626 -0.2345 48.6357 -70.6138 169.4776 169.7785 50.529 -69.3797 -63.1132 177.6373 57.7286 49.8154 -69.4861 170.5129 171.0465 51.745 -68.2559 -61.5862 179.1122 59.1113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 282 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 17217 LenP2D= 52845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.66D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00470 0.00520 0.00694 0.00732 0.00877 0.00950 0.01148 0.01454 0.01579 0.01687 0.01731 0.01880 0.01955 0.02044 0.02047 0.02072 0.02080 0.02090 0.02100 0.02102 0.02102 0.02104 0.02110 0.02112 0.02117 0.02118 0.02120 0.02122 0.02125 0.02151 0.02380 0.02936 0.03889 0.05098 0.05131 0.05541 0.05636 0.05661 0.05691 0.05836 0.05872 0.05925 0.06401 0.11604 0.11671 0.13755 0.13802 0.15465 0.15806 0.15993 0.15997 0.15999 0.15999 0.16000 0.16000 0.16001 0.16002 0.16006 0.16007 0.16019 0.16027 0.16043 0.16185 0.20792 0.21322 0.21999 0.22004 0.22011 0.22076 0.22201 0.23092 0.23484 0.23643 0.23761 0.24843 0.24900 0.24940 0.25013 0.25057 0.25120 0.25252 0.25376 0.28640 0.29165 0.30860 0.31032 0.32766 0.33060 0.33116 0.33194 0.33203 0.33555 0.33641 0.33853 0.33900 0.34018 0.34138 0.34188 0.34509 0.34697 0.34760 0.34775 0.34825 0.34859 0.34882 0.34889 0.34897 0.35327 0.36116 0.36379 0.37245 0.38052 0.38232 0.39730 0.41432 0.41496 0.41677 0.41781 0.43489 0.44979 0.45249 0.45361 0.45682 0.45901 0.45945 0.46185 0.46494 0.47278 0.47821 0.49479 0.50503 0.52618 0.86048 1.00786 RFO step: Lambda=-6.41789613D-08. 1 2 0.00147043 0.00000092 0.00000051 0.00000021 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 R49 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 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 2.64314 2.83139 2.62814 2.82834 2.36718 2.37151 2.63314 2.65572 2.72309 2.57658 2.66810 2.80050 2.71371 2.80430 2.68235 2.68798 2.80626 2.67344 2.67400 2.66879 2.06602 2.66465 2.07018 2.66708 2.06571 2.66549 2.06588 2.67217 2.07040 2.67391 2.06986 2.67195 2.06960 2.67351 2.06972 2.07057 2.06972 2.89411 2.08601 2.08217 2.89386 2.08667 2.08148 2.08606 2.08351 2.09013 2.08530 2.08403 2.09007 2.02196 2.02288 1.96586 2.05010 2.26582 1.82158 1.83927 2.15063 2.28444 1.84802 2.24320 2.17956 2.11280 2.09158 2.07879 1.94986 2.12000 2.20806 2.11017 2.06531 2.10696 2.15360 1.95185 2.17770 2.09887 2.08002 2.10428 2.10240 2.08864 2.09210 2.08209 2.10289 2.09813 2.08378 2.07957 2.11970 2.16876 1.94855 2.16587 2.10075 2.08708 2.09535 2.09739 2.08893 2.09686 2.10339 2.08273 2.09700 2.10194 2.08468 2.09656 2.08814 2.09831 2.09673 2.08796 2.09739 2.09780 1.93725 1.88894 1.80359 1.94572 1.95925 1.92305 1.93056 1.89494 1.80357 1.94559 1.95766 1.92575 1.93695 1.93341 1.91309 1.89988 1.89125 1.88810 1.93428 1.93417 1.91415 1.90099 1.89088 1.88825 0.02219 -3.12697 1.46991 -0.67057 -2.70970 0.06017 -3.07777 1.48126 -0.65877 -2.70357 -0.00242 -3.09269 -0.00895 3.00407 3.07334 -0.19683 2.47546 -0.62500 -0.60444 2.57829 0.01306 3.05134 0.01596 2.99328 -2.98327 -0.00595 2.26407 -0.88501 -1.04179 2.09232 -0.01880 -3.05073 -3.00380 0.24745 0.96147 -2.18781 -2.37305 0.76086 -3.14151 0.00704 0.00751 -3.12712 -3.13846 -0.00761 -0.00421 3.12664 0.55994 -2.57800 -2.70114 0.44410 -3.12364 0.00538 -0.02416 3.10486 3.11882 -0.00555 0.01828 -3.10609 -0.00416 3.13475 3.13038 -0.01390 -0.00250 3.13566 -3.13333 0.00483 0.01224 3.14155 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0.00005 0.00004 -0.00003 -0.00003 0.00005 -0.00004 0.00008 -0.00001 -0.00012 -0.00003 -0.00006 0.00003 -0.00004 0.00000 -0.00001 0.00003 0.00001 -0.00003 0.00001 -0.00002 0.00033 0.00044 0.00051 0.00039 0.00051 0.00057 0.00032 0.00043 0.00050 -0.00009 -0.00001 -0.00001 -0.00004 0.00004 0.00004 -0.00010 -0.00002 -0.00001 -0.00003 0.00003 -0.00002 0.00001 0.00002 0.00007 -0.00003 0.00002 -0.00001 0.00004 -0.00006 -0.00008 -0.00003 0.00013 0.00002 0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00011 -0.00009 0.00003 0.00013 -0.00014 -0.00005 -0.00001 0.00001 0.00009 0.00000 0.00006 -0.00012 -0.00006 0.00007 -0.00002 0.00002 0.00014 -0.00013 -0.00009 0.00005 0.00005 0.00004 0.00005 -0.00009 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00005 0.00006 -0.00002 0.00002 0.00000 -0.00001 0.00004 -0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00008 0.00001 -0.00005 0.00001 0.00000 -0.00004 0.00009 -0.00002 -0.00005 0.00002 0.00000 -0.00003 0.00001 -0.00009 0.00009 -0.00001 0.00003 -0.00003 -0.00005 -0.00003 0.00007 0.00001 0.00001 -0.00001 -0.00044 -0.00054 0.00025 0.00018 0.00026 -0.00005 0.00002 0.00007 0.00001 0.00008 0.00051 0.00022 -0.00071 -0.00002 -0.00038 0.00032 0.00021 -0.00006 -0.00013 -0.00041 -0.00009 0.00016 0.00060 0.00022 -0.00016 -0.00054 0.00076 0.00095 0.00164 0.00183 -0.00033 -0.00062 0.00002 -0.00027 0.00160 0.00150 0.00116 0.00106 -0.00003 -0.00001 -0.00022 -0.00020 -0.00003 -0.00009 0.00016 0.00010 -0.00106 -0.00099 -0.00076 -0.00068 -0.00017 -0.00009 0.00012 0.00019 0.00010 0.00018 -0.00017 -0.00009 0.00011 0.00009 0.00010 0.00007 0.00000 -0.00004 0.00006 0.00002 0.00003 0.00000 -0.00005 -0.00008 0.00009 0.00007 0.00001 -0.00001 0.00005 -0.00003 0.00007 0.00000 -0.00010 -0.00003 -0.00007 0.00001 -0.00011 -0.00001 -0.00008 0.00002 0.00005 -0.00005 0.00007 -0.00003 0.00017 0.00023 0.00027 0.00023 0.00030 0.00034 0.00018 0.00025 0.00028 -0.00015 -0.00011 -0.00012 -0.00010 -0.00006 -0.00008 -0.00013 -0.00010 -0.00011 2.64311 2.83141 2.62812 2.82835 2.36720 2.37158 2.63310 2.65574 2.72307 2.57663 2.66804 2.80042 2.71368 2.80443 2.68237 2.68802 2.80623 2.67341 2.67399 2.66880 2.06604 2.66464 2.07019 2.66709 2.06573 2.66551 2.06589 2.67217 2.07041 2.67393 2.06987 2.67197 2.06960 2.67353 2.06972 2.07057 2.06972 2.89415 2.08603 2.08214 2.89390 2.08668 2.08147 2.08606 2.08351 2.09015 2.08530 2.08403 2.09008 2.02185 2.02279 1.96589 2.05023 2.26568 1.82153 1.83926 2.15065 2.28453 1.84802 2.24326 2.17944 2.11274 2.09165 2.07877 1.94987 2.12014 2.20793 2.11008 2.06537 2.10701 2.15364 1.95191 2.17761 2.09887 2.08001 2.10429 2.10241 2.08865 2.09208 2.08208 2.10284 2.09819 2.08376 2.07959 2.11971 2.16875 1.94859 2.16584 2.10076 2.08706 2.09536 2.09740 2.08892 2.09686 2.10337 2.08275 2.09700 2.10193 2.08468 2.09657 2.08813 2.09832 2.09674 2.08798 2.09738 2.09780 1.93733 1.88895 1.80354 1.94573 1.95925 1.92301 1.93064 1.89492 1.80351 1.94561 1.95766 1.92571 1.93697 1.93332 1.91318 1.89987 1.89128 1.88807 1.93423 1.93414 1.91422 1.90101 1.89088 1.88824 0.02175 -3.12751 1.47015 -0.67039 -2.70944 0.06011 -3.07775 1.48132 -0.65876 -2.70349 -0.00191 -3.09246 -0.00966 3.00406 3.07296 -0.19651 2.47568 -0.62506 -0.60457 2.57788 0.01296 3.05149 0.01656 2.99350 -2.98343 -0.00649 2.26483 -0.88406 -1.04015 2.09415 -0.01913 -3.05135 -3.00379 0.24718 0.96307 -2.18631 -2.37188 0.76192 -3.14154 0.00703 0.00730 -3.12732 -3.13849 -0.00769 -0.00404 3.12675 0.55888 -2.57899 -2.70190 0.44341 -3.12381 0.00529 -0.02405 3.10505 3.11892 -0.00537 0.01811 -3.10618 -0.00404 3.13483 3.13048 -0.01383 -0.00250 3.13562 -3.13327 0.00485 0.01226 3.14155 -3.11687 0.01242 -0.00029 -3.14151 3.12359 -0.01763 -0.00255 -3.14127 -3.14142 0.00306 0.00581 -3.13866 -3.13230 0.00642 0.00522 3.13823 -3.12397 0.00903 -0.01127 3.13891 3.12995 -0.00306 0.95541 -1.15710 3.04388 3.06274 0.95022 -1.13198 -1.05329 3.11738 1.03517 0.96337 -1.14930 3.05029 3.07362 0.96095 -1.12264 -1.04015 3.13037 1.04678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.006468 0.001470 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.460651e-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 R49 1 1 2 2 3 4 5 5 5 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 12 24 17 25 12 17 6 7 11 10 8 9 10 12 13 14 17 15 16 18 28 19 29 20 30 21 31 22 32 22 33 23 34 23 35 36 37 26 38 39 27 40 41 42 43 44 45 46 47 1.3987 1.4983 1.3908 1.4967 1.2527 1.2549 1.3934 1.4053 1.441 1.3635 1.4119 1.482 1.436 1.484 1.4194 1.4224 1.485 1.4147 1.415 1.4123 1.0933 1.4101 1.0955 1.4114 1.0931 1.4105 1.0932 1.4141 1.0956 1.415 1.0953 1.4139 1.0952 1.4148 1.0952 1.0957 1.0952 1.5315 1.1039 1.1018 1.5314 1.1042 1.1015 1.1039 1.1025 1.106 1.1035 1.1028 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 17 6 6 7 5 5 5 8 7 7 10 7 7 13 6 6 8 5 5 15 1 1 3 9 9 18 9 9 19 11 11 20 11 11 21 2 2 4 13 13 22 14 14 22 15 15 23 16 16 23 18 18 19 20 20 21 1 1 1 26 26 38 2 2 2 27 27 40 24 24 24 42 42 43 25 25 25 45 45 46 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 24 25 7 11 11 10 8 9 9 10 12 12 13 14 14 8 17 17 15 16 16 3 8 8 18 28 28 19 29 29 20 30 30 21 31 31 4 10 10 22 32 32 22 33 33 23 34 34 23 35 35 19 36 36 21 37 37 26 38 39 38 39 39 27 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 115.8495 115.9024 112.6357 117.4619 129.8219 104.369 105.3824 123.2222 130.8889 105.8837 128.5261 124.8796 121.0542 119.8384 119.1059 111.7186 121.4673 126.5123 120.9038 118.3336 120.72 123.3923 111.833 124.7732 120.2563 119.1762 120.5662 120.4586 119.6701 119.8684 119.295 120.4868 120.2143 119.392 119.1504 121.4501 124.2608 111.6438 124.0951 120.3639 119.5812 120.0547 120.1718 119.6869 120.141 120.5152 119.3318 120.1493 120.4325 119.4435 120.124 119.6417 120.2242 120.1339 119.6312 120.1717 120.1952 110.996 108.2283 103.3382 111.4815 112.2569 110.1829 110.6127 108.5719 103.3367 111.4741 112.1658 110.3372 110.9792 110.7763 109.612 108.8549 108.3606 108.1799 110.826 110.8198 109.6727 108.9188 108.3393 108.1888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 12 12 12 25 25 17 17 17 7 11 6 6 11 11 6 6 7 7 5 5 5 5 9 9 5 5 8 8 7 7 12 12 7 7 10 10 7 7 14 14 7 7 13 13 6 6 8 8 5 5 16 16 5 5 15 15 9 9 28 28 9 9 29 29 11 11 30 30 11 11 31 31 13 13 32 32 14 14 33 33 15 15 34 34 16 16 35 35 1 1 1 38 38 38 39 39 39 2 2 2 40 40 40 41 41 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 12 12 24 24 24 17 17 25 25 25 6 6 7 7 7 7 11 11 11 11 10 10 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 3 8 26 38 39 4 10 27 40 41 10 10 8 9 8 9 15 16 15 16 8 17 10 12 10 12 13 14 13 14 6 17 6 17 1 3 1 3 18 28 18 28 19 29 19 29 2 4 2 4 20 30 20 30 21 31 21 31 22 32 22 32 22 33 22 33 23 34 23 34 23 35 23 35 19 36 19 36 18 36 18 36 21 37 21 37 20 37 20 37 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 1.2714 -179.162 84.2194 -38.4207 -155.2542 3.4473 -176.3435 84.8697 -37.7446 -154.9029 -0.1387 -177.1978 -0.5126 172.1207 176.0894 -11.2773 141.8335 -35.8097 -34.6317 147.7251 0.7482 174.8288 0.9144 171.5023 -170.9287 -0.3408 129.7216 -50.7073 -59.6902 119.8808 -1.0774 -174.7941 -172.1052 14.178 55.0884 -125.352 -135.9657 43.5939 -179.9953 0.4034 0.4306 -179.1708 -179.8204 -0.4359 -0.2409 179.1435 32.0824 -147.7088 -154.7639 25.445 -178.9713 0.3083 -1.3844 177.8953 178.6952 -0.3181 1.0474 -177.9659 -0.2382 179.6077 179.3576 -0.7966 -0.1432 179.6602 -179.5265 0.277 0.7011 179.9978 -178.5805 0.7162 -0.0216 -179.9995 178.9683 -1.0097 -0.149 -179.9796 -179.9941 0.1753 0.339 -179.8303 -179.4635 0.3672 0.3054 179.8077 -178.9856 0.5167 -0.649 179.8489 179.3288 -0.1734 54.7317 -66.3103 174.3861 175.4685 54.4265 -64.8771 -60.3595 178.5985 59.2948 55.2054 -65.8437 174.776 176.1109 55.0619 -64.3184 -59.5883 179.3627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.2356999999997 AuxInfo=1/0/N:26,27,24,25,22,23,18,19,20,21,13,14,15,16,9,11,8,10,7,12,17,6,5,3,4,1,2/E:(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:47OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s6s8;s5;s1s3s8;s9;s9;s11;s11;s2s4s10;s13;s14;s15;s16;s18s19;s20s21;s1;s2;s24;s25;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.226137 0.000000 2.262772 3.762218 0.000000 4.441297 2.272818 3.603014 0.000000 4.240362 4.188477 4.598291 4.476916 0.000000 4.531693 3.033552 4.396607 3.410420 1.366714 0.000000 2.980199 4.421385 3.628319 4.484556 1.408803 2.297431 0.000000 2.327124 3.427658 2.408309 3.307121 2.242198 2.295732 1.404825 0.000000 3.181063 5.796192 4.318773 5.831590 2.537108 3.692193 1.462857 2.600741 0.000000 3.581965 2.321967 3.141718 2.415723 2.179276 1.357343 2.268342 1.437220 3.710141 0.000000 5.483694 5.363967 6.009497 5.755147 1.447690 2.435189 2.572570 3.661949 3.131874 3.554150 0.000000 1.379216 3.941887 1.208614 3.550762 3.681620 3.696627 2.592540 1.464027 3.275226 2.571111 5.067821 0.000000 2.816025 6.667109 4.584244 6.281770 3.637088 4.687787 2.479140 3.254340 1.403735 4.511296 4.225619 3.491829 0.000000 4.404000 6.491877 5.234376 6.915265 3.156299 4.397194 2.487062 3.672329 1.405840 4.628566 3.305391 4.358738 2.434077 0.000000 5.753287 6.600121 6.739251 6.684489 2.463335 3.607088 3.123165 4.393056 3.142527 4.574117 1.404435 5.665982 3.908192 3.275417 0.000000 6.670961 5.527131 6.855848 6.313407 2.459933 2.935671 3.720980 4.629656 4.351938 4.212751 1.404520 6.062182 5.552793 4.249558 2.449095 0.000000 4.273563 1.366726 3.267569 1.206284 3.612162 2.499405 3.716855 2.613120 5.122273 1.487196 4.903964 3.160801 5.801940 6.056012 5.969839 5.366886 0.000000 3.874591 7.986153 5.668277 7.658532 4.842298 5.992990 3.759631 4.592426 2.422966 5.875392 5.186218 4.681402 1.397444 2.801926 4.625934 6.457705 7.172844 0.000000 5.139503 7.839254 6.201639 8.182475 4.493107 5.768392 3.763669 4.894709 2.423301 5.964063 4.471517 5.354744 2.801929 1.395909 4.108309 5.383183 7.377382 2.423955 0.000000 7.119374 7.757628 8.106202 7.947427 3.735055 4.772229 4.483300 5.766630 4.361387 5.863070 2.410838 7.048475 5.067156 4.186091 1.396448 2.808242 7.217140 5.539056 4.751206 0.000000 7.873433 6.877162 8.203776 7.639880 3.733519 4.291960 4.915830 5.947981 5.293533 5.588493 2.411725 7.368780 6.411378 4.981889 2.809302 1.396788 6.731348 7.128665 5.882470 2.424846 0.000000 4.924103 8.502370 6.391894 8.508349 5.189307 6.447226 4.259688 5.270126 2.796882 6.490763 5.288468 5.491382 2.423026 2.423194 4.711347 6.386154 7.863303 1.398009 1.399833 5.396858 6.897504 0.000000 8.068836 7.879609 8.755069 8.368283 4.230028 5.049645 5.224943 6.426023 5.298507 6.288546 2.782342 7.795567 6.209310 4.954777 2.426668 2.425936 7.546509 6.733477 5.603862 1.399287 1.398754 6.462683 0.000000 1.464449 6.207373 2.706829 5.327436 5.691508 5.939792 4.399393 3.697661 4.397620 4.885817 6.925694 2.431454 3.794350 5.487300 7.138814 8.108843 5.329516 4.500761 5.990497 8.480623 9.305301 5.567046 9.470964 0.000000 6.281285 1.467201 4.587443 2.736978 5.635436 4.424555 5.851514 4.760557 7.213826 3.703246 6.779672 5.020381 8.013997 7.926159 8.022362 6.851572 2.424542 9.333867 9.256965 9.155804 8.159614 9.892720 9.219111 7.067417 0.000000 2.429401 6.903702 3.215873 6.443805 6.220870 6.641140 4.838358 4.354408 4.508685 5.667020 7.363513 3.131498 3.955646 5.278977 7.552365 8.496101 6.239033 4.308330 5.541863 8.827621 9.641793 5.108151 9.790300 1.514280 7.802478 0.000000 7.271943 2.440527 5.847728 3.130410 6.139412 4.800885 6.613463 5.643480 8.051008 4.371553 7.117072 6.104246 8.852540 8.799490 8.349185 7.053200 3.084780 10.218664 10.171235 9.379910 8.258014 10.815301 9.342841 8.148104 1.513276 9.026540 0.000000 2.205637 6.471864 4.272702 5.731188 3.842725 4.667514 2.690531 3.088573 2.166372 4.310267 4.619215 3.142372 1.095102 3.424230 4.361631 5.989336 5.447557 2.169472 3.896793 5.596571 6.929490 3.418470 6.766171 3.180472 7.737075 3.720532 8.522191 0.000000 5.030745 6.159062 5.453688 6.915271 2.994816 4.139013 2.707663 3.840548 2.168435 4.533915 2.997539 4.697507 3.422089 1.090106 3.296060 3.624736 5.928176 3.892010 2.159931 4.087863 4.359138 3.411817 4.557747 6.175302 7.587121 5.972200 8.434352 4.323746 0.000000 5.114329 6.807908 6.418940 6.600726 2.695647 3.891774 2.903608 4.161575 2.669434 4.600007 2.175909 5.268734 3.088116 3.095160 1.090898 3.438610 6.008847 3.780464 3.787006 2.163057 3.900149 4.084667 3.416175 6.435450 8.229114 6.885610 8.630505 3.469588 3.468437 0.000000 6.802650 4.816107 6.627150 5.907371 2.683301 2.702661 3.954657 4.586329 4.812924 3.931614 2.172862 5.992613 6.088915 4.751304 3.437238 1.092644 4.887928 7.088953 5.983871 3.900771 2.168891 7.045021 3.419743 8.217478 6.061578 8.612383 6.243849 6.468228 4.009260 4.339312 0.000000 4.188243 8.742303 6.180027 8.192044 5.739504 6.827427 4.633473 5.318483 3.409685 6.622426 6.112612 5.223110 2.156371 3.891196 5.459874 7.426563 7.838152 1.089274 3.411474 6.329723 8.074156 2.160432 7.595604 4.544359 10.040072 4.377251 10.916017 2.494208 4.981272 4.514934 8.079018 0.000000 6.150019 8.504115 7.032648 9.049690 5.212027 6.476241 4.640723 5.779290 3.411060 6.763521 5.011187 6.269511 3.891189 2.156113 4.668065 5.705679 8.170349 3.410519 1.089276 5.066650 6.032146 2.161031 5.739058 6.960156 9.914145 6.384287 10.838729 4.986005 2.485576 4.526571 6.293548 4.310467 0.000000 7.576745 8.715898 8.791843 8.745943 4.614325 5.704332 5.178805 6.491591 4.832688 6.716735 3.400764 7.682188 5.289943 4.649451 2.154239 3.898581 8.087605 5.542671 4.939473 1.090352 3.412415 5.377714 2.161601 8.868684 10.120797 9.192819 10.348482 5.819311 4.732102 2.485119 4.991091 6.207483 5.225890 0.000000 8.803704 7.282796 8.950835 8.243202 4.611659 4.978973 5.834905 6.775831 6.273717 6.285976 3.401630 8.198809 7.444632 5.881783 3.899762 2.154695 7.303835 8.156857 6.767400 3.412915 1.090485 7.857221 2.161696 10.233779 8.469860 10.547286 8.478340 7.972014 5.145031 4.990583 2.492826 9.122475 6.809981 4.312551 0.000000 5.830294 9.570743 7.331398 9.569887 6.256259 7.528508 5.349088 6.339957 3.886284 7.577178 6.266322 6.477989 3.409748 3.408903 5.587547 7.315319 8.940537 2.159864 2.160301 6.105920 7.707821 1.089402 7.163576 6.306982 10.952392 5.708463 11.896265 4.318279 4.309607 4.963335 8.010331 2.488956 2.487314 5.941965 8.641052 0.000000 9.112547 8.908372 9.835598 9.418528 5.319569 6.114290 6.293942 7.511964 6.279864 7.369304 3.871884 8.872735 7.132345 5.838746 3.411679 3.411339 8.605739 7.534324 6.330258 2.160092 2.159852 7.167289 1.089543 10.500101 10.222659 10.786828 10.289248 7.717840 5.440198 4.313057 4.318150 8.358080 6.340285 2.487893 2.488513 7.760944 0.000000 2.099671 5.905260 2.448802 4.923661 6.142522 6.152853 4.957768 3.985456 5.211596 4.951683 7.475084 2.592251 4.767406 6.315448 7.834686 8.578391 5.079214 5.572715 6.936602 9.209398 9.844694 6.613638 10.126863 1.105337 6.564519 2.193852 7.660734 4.108799 6.891978 7.201386 8.565848 5.643155 7.885837 9.670075 10.725063 7.378836 11.182304 0.000000 1.994251 6.969869 3.699337 5.825010 6.100178 6.423115 4.841209 4.300025 4.718026 5.465347 7.240473 3.236991 3.830887 5.880188 7.269152 8.511499 5.953466 4.408623 6.264099 8.572691 9.639470 5.630298 9.668768 1.104629 7.841155 2.201441 8.804502 3.038836 6.683296 6.446065 8.728634 4.216539 7.279703 8.845015 10.619648 6.294816 10.666547 1.819382 0.000000 5.980422 2.096905 4.203516 2.565077 6.099000 4.963842 6.093165 4.845335 7.396884 3.998188 7.360566 4.796246 8.037527 8.219276 8.517861 7.603623 2.618139 9.342406 9.496581 9.732337 8.950873 10.003996 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0.000000 2.335392 4.399539 0.000000 4.030050 2.339696 3.138188 0.000000 4.355863 4.130899 4.554402 4.553089 0.000000 4.646831 2.796164 4.372253 3.589871 1.393395 0.000000 3.095049 4.602639 3.614838 4.380615 1.405348 2.328919 0.000000 2.387964 3.720023 2.427284 3.083065 2.240786 2.317398 1.411899 0.000000 3.353304 6.053056 4.307138 5.700016 2.540345 3.732523 1.481962 2.632297 0.000000 3.640801 2.379690 3.131890 2.422704 2.177970 1.363469 2.272765 1.436032 3.730902 0.000000 5.617802 5.167471 5.959533 5.880970 1.440995 2.422791 2.577834 3.659074 3.151348 3.534860 0.000000 1.398690 4.428739 1.252656 3.141764 3.692451 3.731082 2.608783 1.483974 3.306564 2.588754 5.081246 0.000000 3.064603 6.983933 4.695461 6.204625 3.686889 4.796323 2.526114 3.340274 1.419439 4.606861 4.266231 3.603712 0.000000 4.575560 6.756870 5.150658 6.752828 3.134792 4.391198 2.513395 3.697346 1.422419 4.613714 3.318529 4.366632 2.449961 0.000000 5.944489 6.426426 6.750869 6.847913 2.484343 3.641310 3.145226 4.419862 3.179668 4.596442 1.414723 5.723645 3.956447 3.312178 0.000000 6.797985 5.209966 6.777805 6.442096 2.452392 2.858866 3.750345 4.629186 4.407470 4.158951 1.415021 6.070120 5.620308 4.312271 2.459471 0.000000 4.275444 1.390752 3.308712 1.254948 3.606143 2.485596 3.717460 2.608660 5.143906 1.485006 4.872362 3.182249 5.897219 6.049043 5.974010 5.291183 0.000000 4.144852 8.341890 5.780894 7.572184 4.892657 6.098384 3.818550 4.689255 2.455491 5.972792 5.232708 4.803910 1.412265 2.823046 4.682952 6.534455 7.276401 0.000000 5.356150 8.151467 6.153181 8.024898 4.492580 5.785423 3.810250 4.948401 2.458666 5.976965 4.496901 5.396985 2.827772 1.410073 4.157252 5.454004 7.398160 2.445571 0.000000 7.337878 7.511592 8.128942 8.141455 3.766071 4.792989 4.532129 5.809543 4.440148 5.883205 2.438718 7.125342 5.144482 4.283733 1.411357 2.828353 7.211252 5.632069 4.863921 0.000000 8.040970 6.505680 8.151688 7.803090 3.745195 4.231358 4.969446 5.969305 5.384969 5.549004 2.439457 7.405125 6.505833 5.096140 2.830094 1.410516 6.658040 7.238869 6.008525 2.445157 0.000000 5.183531 8.861262 6.433612 8.388829 5.224040 6.518844 4.324171 5.358344 2.842279 6.557204 5.333406 5.586014 2.452139 2.448676 4.773092 6.468660 7.937822 1.414053 1.414971 5.509117 7.025032 0.000000 8.281155 7.553491 8.752904 8.567452 4.262170 5.036997 5.291097 6.471025 5.403054 6.287422 2.821621 7.867067 6.311094 5.086429 2.453099 2.452077 7.512181 6.853095 5.750655 1.413933 1.414762 6.605376 0.000000 1.498305 6.651470 2.758154 4.825986 5.820836 6.055650 4.532924 3.769658 4.601727 4.942478 7.086285 2.455343 4.108848 5.683803 7.382292 8.251212 5.323331 4.869711 6.251904 8.760146 9.499999 5.903656 9.731163 0.000000 6.611064 1.496692 5.256639 2.769280 5.604317 4.253997 6.026090 5.018717 7.474260 3.761244 6.614303 5.480914 8.322537 8.221790 7.854465 6.582496 2.448033 9.694917 9.606839 8.908509 7.814358 10.277050 8.898817 7.467643 0.000000 2.496951 7.565031 3.310166 5.998270 6.362858 6.789825 4.991920 4.483749 4.691644 5.777826 7.531743 3.213301 4.180756 5.468928 7.769725 8.678480 6.326079 4.573440 5.770679 9.088815 9.873876 5.371993 10.061615 1.531499 8.469328 0.000000 7.252449 2.489767 6.289240 3.345140 6.127248 4.766620 6.663923 5.741409 8.140734 4.450935 7.005573 6.308380 8.883988 9.002547 8.130534 6.975149 3.207193 10.290106 10.390956 9.106945 8.094638 10.978292 9.098997 8.159265 1.531364 9.323275 0.000000 2.480272 6.789576 4.482443 5.713764 3.910865 4.814702 2.735094 3.196681 2.173282 4.451818 4.657998 3.307733 1.093293 3.438117 4.397685 6.047012 5.588754 2.181778 3.920997 5.647503 7.001834 3.445349 6.839253 3.535701 8.030468 3.944526 8.475957 0.000000 5.163024 6.376897 5.300256 6.732524 2.945140 4.080968 2.722587 3.837811 2.183133 4.472321 3.001071 4.665970 3.443059 1.095493 3.328430 3.687232 5.876666 3.918501 2.174163 4.188741 4.482221 3.440168 4.698680 6.314843 7.851549 6.133178 8.701966 4.342912 0.000000 5.322431 6.716490 6.469840 6.759169 2.725358 3.964282 2.914640 4.197260 2.680682 4.653164 2.183011 5.343889 3.116762 3.099369 1.093126 3.450379 6.047311 3.817384 3.806820 2.177068 3.922998 4.121870 3.443233 6.710408 8.130251 7.102660 8.391586 3.491699 3.469026 0.000000 6.872836 4.459593 6.494418 5.988720 2.650063 2.566243 3.961363 4.553786 4.845249 3.831351 2.168971 5.957044 6.137656 4.790053 3.441181 1.093218 4.768359 7.146876 6.032018 3.921213 2.189469 7.107204 3.450990 8.286088 5.780209 8.745308 6.273160 6.511892 4.045894 4.341801 0.000000 4.471934 9.117266 6.353983 8.132888 5.803449 6.956856 4.696978 5.430222 3.444923 6.746743 6.164253 5.376787 2.173135 3.918649 5.517968 7.504374 7.971610 1.095611 3.439976 6.416549 8.180427 2.179844 7.707933 4.966098 10.415189 4.660869 10.943194 2.509157 5.014107 4.556942 8.139885 0.000000 6.357401 8.803659 6.942758 8.868481 5.197097 6.463916 4.684065 5.822418 3.448235 6.751588 5.029650 6.294208 3.923069 2.172071 4.714939 5.772197 8.166169 3.440129 1.095325 5.186955 6.164011 2.181361 5.897408 7.206172 10.266714 6.608176 11.109946 5.016260 2.498115 4.545838 6.336705 4.348241 0.000000 7.812783 8.484653 8.839488 8.948765 4.649588 5.740897 5.226918 6.540397 4.911288 6.749902 3.429272 7.772624 5.363046 4.752229 2.169268 3.923486 8.094415 5.636402 5.064432 1.095184 3.439778 5.498567 2.180397 9.183065 9.875154 9.470950 10.019186 5.859929 4.838840 2.497999 5.016236 6.292634 5.366170 0.000000 8.959553 6.851493 8.876679 8.397556 4.620068 4.894871 5.891508 6.791915 6.373129 6.227575 3.430585 8.224783 7.546978 6.009060 3.925312 2.169775 7.204265 8.277987 6.909510 3.439566 1.095248 7.999261 2.180926 10.409414 8.063462 10.777652 8.335067 8.050141 5.283152 5.018150 2.519437 9.239298 6.962023 4.348129 0.000000 6.100142 9.949166 7.383838 9.449622 6.295694 7.603946 5.419861 6.436348 3.937974 7.650013 6.315972 6.583217 3.445028 3.441399 5.654511 7.402322 9.023131 2.181733 2.181592 6.225193 7.842362 1.095696 7.314318 6.666986 11.362976 5.985276 12.072795 4.351895 4.344673 5.007527 8.077486 2.514324 2.515038 6.073822 8.792216 0.000000 9.339802 8.552104 9.841245 9.631663 5.357386 6.102149 6.369402 7.564388 6.399186 7.370246 3.916866 8.954241 7.246027 5.992792 3.444619 3.443921 8.568678 7.670714 6.505774 2.180690 2.181689 7.334380 1.095248 10.781630 9.861657 11.080928 10.009637 7.797026 5.605857 4.346951 4.358704 8.485131 6.536326 2.514472 2.515291 7.940035 0.000000 2.120887 6.312193 2.443977 4.356591 6.202518 6.199726 5.026707 4.004480 5.342421 4.952206 7.558517 2.575874 5.043785 6.406212 8.017767 8.620544 5.029392 5.898624 7.094598 9.420006 9.935121 6.876664 10.297758 1.103871 6.945906 2.191393 7.678938 4.471093 6.905801 7.437444 8.522633 6.053886 8.012493 9.927120 10.783545 7.670758 11.371658 0.000000 2.054427 7.308243 3.754193 5.346979 6.342230 6.621064 5.075445 4.417645 5.069908 5.565921 7.538310 3.281109 4.317662 6.243396 7.679232 8.780150 5.935060 4.986029 6.718845 9.029092 9.976737 6.175697 10.093722 1.101835 8.083152 2.199502 8.607916 3.552511 6.978994 6.900172 8.902054 4.863985 7.724191 9.351921 10.931444 6.874152 11.120139 1.808826 0.000000 6.316079 2.124175 4.810385 2.445148 6.061338 4.799735 6.242164 5.062616 7.634550 4.013546 7.215706 5.218040 8.377597 8.444070 8.416483 7.332154 2.573187 9.732180 9.787131 9.563616 8.628225 10.374463 9.665216 6.977838 1.104218 7.987273 2.191443 8.024653 8.154051 8.580323 6.569345 10.394566 10.482810 10.500557 8.946461 11.444366 10.666409 6.327195 7.605468 0.000000 7.428362 2.052775 5.886668 3.757436 6.077483 4.730395 6.607559 5.696811 8.030919 4.413338 6.976464 6.206104 8.997193 8.624665 8.295555 6.740331 3.271675 10.337392 10.013452 9.264182 7.908324 10.800215 9.101300 8.285901 1.101471 9.172941 2.197976 8.808391 8.128276 8.684645 5.820555 11.122474 10.579963 10.280348 8.019682 11.877248 10.019998 7.759540 8.976011 1.810510 0.000000 2.724571 8.019810 3.979712 6.584934 6.218466 6.859316 4.814242 4.618823 4.208475 6.014410 7.241291 3.601251 3.492959 4.910146 7.299863 8.454682 6.779326 3.632663 5.006909 8.553735 9.554375 4.432968 9.602904 2.185099 9.051558 1.103897 9.859551 3.383884 5.707269 6.560780 8.651224 3.641538 5.857470 8.837337 10.502462 4.972194 10.579634 3.108340 2.560710 8.676188 9.752741 0.000000 2.812383 7.175692 2.835243 5.838608 6.153953 6.523872 4.842245 4.294492 4.617945 5.514429 7.342670 3.033930 4.425059 5.211071 7.731196 8.372267 6.049580 4.871224 5.591166 9.042392 9.594955 5.441407 9.898565 2.181520 8.091620 1.102548 9.092229 4.386519 5.717710 7.193516 8.343792 5.167304 6.325375 9.516894 10.433784 6.093442 10.925141 2.509967 3.111200 7.611193 8.691222 1.794678 0.000000 3.448866 8.446671 4.127280 6.754042 7.459690 7.844943 6.092149 5.532362 5.771552 6.781110 8.635123 4.194015 5.171158 6.510233 8.849438 9.783120 7.206640 5.417650 6.703421 10.159997 10.979537 6.202873 11.154170 2.169320 9.244598 1.106049 10.094217 4.888131 7.186067 8.150612 9.835994 5.347421 7.497693 10.507200 11.882488 6.692886 12.167071 2.560090 2.534386 8.669226 9.956098 1.791963 1.788830 0.000000 7.691412 2.717109 6.860436 4.021537 5.927280 4.570309 6.676162 5.954939 8.152843 4.579081 6.604812 6.746749 8.970800 8.939888 7.722752 6.420085 3.598681 10.365660 10.337836 8.571138 7.421923 10.988989 8.445385 8.737955 2.182740 9.871755 1.103491 8.627563 8.577740 8.091781 5.722329 11.061317 11.014298 9.493608 7.582902 12.083011 9.294785 8.367561 9.176430 3.107033 2.551724 10.311710 9.638381 10.712251 0.000000 6.676403 2.801224 5.995813 2.881272 5.970042 4.699303 6.373497 5.406636 7.820759 4.250513 6.916202 5.897637 8.410991 8.818549 7.916841 7.089729 3.027002 9.822743 10.171913 8.956542 8.234843 10.627836 9.106593 7.553921 2.182156 8.821744 1.102821 7.890395 8.650099 8.047618 6.525823 10.391155 10.970973 9.796774 8.600734 11.714477 10.043329 7.097052 7.890309 2.514524 3.110703 9.346259 8.712363 9.565240 1.795285 0.000000 8.151745 3.443942 7.087163 4.155249 7.225658 5.859696 7.737622 6.762342 9.210456 5.503612 8.097987 7.216948 9.933540 10.071088 9.229261 8.015790 4.186490 11.339923 11.458715 10.184485 9.102063 12.042896 10.135146 8.951010 2.169956 10.131640 1.106016 9.496628 9.756992 9.494082 7.274197 11.973226 12.171030 11.097948 9.279197 13.136003 11.020780 8.378683 9.386887 2.557248 2.537966 10.734361 9.891543 10.840160 1.791366 1.789124 0.000000 0.2006814 0.1641932 0.0961101 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= 297 297 298 298 298 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 17111 LenP2D= 52318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 8.25D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 297 297 297 297 297 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1220.53915255099 -1220.33743703710 0.201715513889 -1220.79963626884 -0.462199231737 -1220.85324546139 -0.053609192543 -1221.02884479878 -0.175599337394 -1221.04288968027 -0.014044881489 -1221.04450629381 -0.001616613545 -1221.04514876098 -0.000642467170 -1221.04517621131 -0.000027450322 -1221.04514087048 0.000035340823 -1221.04514372575 -0.000002855265 -1221.04513373276 0.000009992983 -1221.04514924479 -0.000015512020 -1221.04514966120 -0.000000416419 -1221.04514967275 -0.000000011549 -1221.04514967311 -0.000000000354 -1221.04514967312 -0.000000000013 -1221.04514967316 -0.000000000039 -1221.04514967 18 1.216386299499e+03 -7.682235511057e+03 2.827935501518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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. -1.66534667e+00 2.25161869e-01 3.36624046e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007750670 0.008706015 -0.012052326 -0.010160854 0.006494083 0.014967426 0.050918344 -0.031832666 0.039085414 0.029294359 -0.027821474 -0.058115714 -0.015713992 -0.010714554 0.002372459 0.024123302 0.011211847 0.000768696 0.003869554 0.006759117 -0.004243780 0.008991201 0.012023695 -0.002776229 0.007693560 0.002267608 0.001104150 -0.016565870 -0.001664477 0.002284205 0.009035184 -0.013120155 -0.000658731 -0.036446402 0.027685496 -0.026559679 0.002211449 -0.004524402 -0.011194508 0.000997807 0.004472606 0.005084952 -0.000081411 -0.006437398 -0.003420677 0.009196744 -0.003383660 0.003341380 -0.031290511 0.023259014 0.041688305 -0.003074305 -0.005695528 -0.007069063 -0.005755425 0.003597693 0.008365488 -0.008992959 0.000613890 -0.005629852 0.003384774 0.008199770 0.005629674 -0.011572768 -0.003347581 0.001430529 -0.007142241 0.009535637 0.000177542 0.000204100 -0.003247412 -0.009439144 0.001841792 -0.003812914 0.010485860 -0.002613721 -0.004833435 0.009401527 0.005330815 0.005874166 -0.008559969 -0.002152983 0.002887057 0.001801020 0.001598243 0.001847419 0.002345810 0.000580192 -0.001067075 -0.000879133 0.000694383 -0.002089189 -0.000495261 -0.001823269 -0.002424507 -0.003184073 -0.002340770 0.001275524 0.003254748 -0.002603925 0.000128098 -0.002000239 0.000939916 0.002457231 0.001889092 -0.004269683 -0.001287141 0.000390707 -0.002288584 0.003327418 0.000119530 -0.001472589 -0.002058643 -0.000299386 0.001130213 -0.006938207 0.001663280 0.002541440 0.000289724 0.000296151 0.007069969 -0.001883494 -0.003020427 -0.003700825 0.001999783 -0.002626516 0.002542590 0.000152288 0.001026650 -0.000362158 -0.006122424 -0.002135995 -0.001602576 0.002692058 0.004007780 -0.000116133 -0.001808288 -0.001086477 0.005704692 -0.001642615 0.002464804 0.058115714 0.012147417 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1221.06581874479 -1221.06590577972 -0.000087034934 -1221.06590569792 0.000000081799 -1221.06586829726 0.000037400658 -1221.06586924859 -0.000000951330 -1221.06586330862 0.000005939968 -1221.06587331552 -0.000010006894 -1221.06587347350 -0.000000157985 -1221.06587347524 -0.000000001740 -1221.06587347537 -0.000000000125 -1221.06587347544 -0.000000000072 -1221.06587348 11 1.215168496399e+03 -7.621951105192e+03 2.798663551659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V -18.801357 -18.797192 -18.754726 -18.753436 -14.098583 -14.039870 -10.030470 -10.027505 -9.969775 -9.965447 -9.952167 -9.950542 -9.948869 -9.936752 -9.932514 -9.922027 -9.920647 -9.920164 -9.920132 -9.919415 -9.918696 -9.918509 -9.918392 -9.918319 -9.916855 -9.890307 -9.887156 -1.002600 -0.999639 -0.982978 -0.924823 -0.922182 -0.815689 -0.796241 -0.770446 -0.751989 -0.702027 -0.699676 -0.690356 -0.687261 -0.685217 -0.680003 -0.621934 -0.614751 -0.583359 -0.569982 -0.567248 -0.558720 -0.549437 -0.531965 -0.506068 -0.491490 -0.488727 -0.473078 -0.459920 -0.452498 -0.442823 -0.434503 -0.425517 -0.416760 -0.413878 -0.410886 -0.401395 -0.398787 -0.395954 -0.391082 -0.386841 -0.386622 -0.383219 -0.380829 -0.376252 -0.355065 -0.353292 -0.344228 -0.338840 -0.336736 -0.333057 -0.329579 -0.322815 -0.320977 -0.317989 -0.315667 -0.313581 -0.290808 -0.286463 -0.269486 -0.264554 -0.253661 -0.249451 -0.245347 -0.242046 -0.235947 -0.230762 -0.224714 -0.217676 -0.214284 -0.082496 -0.075097 -0.054517 -0.051758 -0.044158 -0.034520 -0.008451 0.039621 0.060909 0.067433 0.078446 0.081938 0.085927 0.087861 0.097920 0.104419 0.104661 0.111696 0.120663 0.121138 0.123262 0.125166 0.132266 0.134328 0.137709 0.145595 0.151847 0.153209 0.155885 0.159076 0.161366 0.166184 0.167837 0.174005 0.175627 0.186708 0.195658 0.196766 0.201075 0.201848 0.204463 0.207965 0.212954 0.223250 0.226550 0.240435 0.244586 0.247333 0.250832 0.252610 0.256804 0.264461 0.266959 0.269188 0.271141 0.279336 0.282426 0.291168 0.293445 0.295612 0.300502 0.302244 0.309272 0.315347 0.317285 0.322141 0.327765 0.334226 0.335907 0.336544 0.341379 0.343891 0.350836 0.355574 0.359882 0.365718 0.371183 0.372618 0.378160 0.381430 0.383707 0.389325 0.394103 0.399076 0.407797 0.412256 0.414879 0.419981 0.423442 0.426907 0.432030 0.438478 0.443960 0.447964 0.457137 0.464520 0.470441 0.475402 0.481323 0.488702 0.495458 0.501871 0.507190 0.519366 0.526632 0.542387 0.552462 0.558124 0.563742 0.588655 0.600698 0.608140 0.614675 0.615292 0.622761 0.623595 0.630331 0.645400 0.652421 0.660370 0.678123 0.686148 0.690207 0.705863 0.710204 0.725582 0.751346 0.762317 0.773427 0.806217 0.809427 0.834175 0.838178 0.839887 0.864692 0.874832 0.882366 0.895483 0.897431 0.903356 0.908586 0.912486 0.924814 0.939961 0.946797 0.949066 0.960451 0.962123 0.972081 0.977906 0.982462 1.023581 1.030992 1.032560 1.040132 1.050869 1.069698 1.083147 1.085359 1.091169 1.097866 1.098945 1.110293 1.115142 1.126229 1.138916 1.161973 1.172339 1.183505 1.190492 1.209220 1.246697 1.256065 1.271170 1.278262 1.306133 1.309978 1.340144 1.373399 1.466954 1.505236 1.514258 1.528310 1.686418 1.705826 1.743782 1.786107 22.256401 22.313254 22.436417 22.490864 22.494526 22.524153 22.531726 22.545020 22.548042 22.565766 22.599224 22.619152 22.619390 22.621952 22.635229 22.662112 22.671456 22.687451 22.760432 22.767959 22.772213 31.494076 31.540205 41.511938 41.520008 41.556761 41.573664 29.115663 29.115553 29.116784 29.116991 22.044595 22.046745 15.955638 15.955576 15.953617 15.956012 15.959626 15.951161 15.959561 15.953891 15.951451 15.954350 15.954117 15.955799 15.955994 15.955760 15.955762 15.955885 15.954808 15.955655 15.954235 15.956729 15.956868 2.425897 2.485174 1.967131 2.800561 2.824304 1.710791 1.528892 1.706612 1.701984 1.607369 1.570475 1.617735 1.613585 1.692822 1.693872 1.698820 1.680858 1.603517 1.521063 1.572904 1.458007 1.595867 1.536597 1.429897 1.485730 1.732771 1.280320 1.527990 1.356009 1.491828 1.317669 1.395858 1.450501 1.549565 1.481288 1.381323 1.515291 1.390849 1.371530 1.477858 1.504772 1.530363 1.753588 1.598711 1.332076 1.324370 1.068725 1.255457 1.346754 1.297467 1.359848 1.462963 1.397363 1.387272 1.370127 1.343978 1.862974 1.901045 1.438724 1.644668 2.107387 1.991338 2.140125 1.220582 1.277192 1.938832 2.216985 1.731979 1.908647 1.837150 2.017542 1.365717 1.610582 1.441442 2.039450 2.030997 2.164893 2.219941 2.192716 1.769074 1.796521 1.259372 1.501894 1.248228 1.179092 1.100699 1.171487 1.537295 1.239586 1.215932 1.561811 1.207389 1.417379 1.679036 1.822296 1.137584 1.413724 1.425050 1.593527 1.520009 1.005066 1.300470 1.244257 1.434201 1.557807 1.367457 1.799723 1.460502 1.442265 1.498235 1.676631 1.147859 1.207056 1.429228 1.313668 1.373376 1.664946 1.433991 1.243606 1.307430 1.533526 1.568614 1.487503 1.683321 1.496754 1.496497 1.636842 2.238475 1.378042 1.481051 1.589622 1.831717 1.718717 1.945948 1.818889 1.565344 1.662580 1.981544 1.674349 1.666312 1.588433 1.867857 1.801613 1.861866 1.813246 1.701381 1.741010 2.046972 1.776752 1.704953 1.843961 1.622235 1.696348 1.876949 1.762849 2.078637 2.009314 1.723960 2.293070 2.166844 2.062369 2.048719 2.272782 2.310677 1.964769 1.988024 2.378267 2.107256 2.387863 2.202259 1.965291 1.959978 2.716621 2.453455 1.964926 2.281087 2.442622 2.515034 2.349411 2.023816 2.910439 2.186263 2.523017 2.159165 2.618456 1.862391 1.921849 2.217901 2.197069 2.365585 2.578806 2.328370 2.702538 2.354464 2.614625 2.457381 2.271030 2.388510 2.638831 2.697021 2.680175 2.574474 2.636491 2.775528 2.707305 2.795157 2.783636 2.873668 2.896821 2.761812 2.831161 2.823176 2.829353 2.843815 2.844244 2.891840 2.812224 2.922064 2.812793 2.845084 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85924 0.95164 0.90767 1.21728 1.03385 1.15699 0.43101 0.23925 0.34594 1.13242 0.85924 0.95361 0.90373 1.01237 1.19653 1.20008 0.20572 0.38802 0.39746 1.13254 0.85913 0.97698 0.86599 1.04330 1.23700 1.09131 0.33647 0.36793 0.31526 1.13254 0.85914 0.97603 0.86775 1.26462 1.05223 1.05503 0.40030 0.28229 0.34868 1.15930 0.83082 0.83378 0.76944 0.93331 0.99351 1.11478 0.10120 0.18069 0.41938 1.16008 0.82986 0.91058 0.85310 0.81485 1.09695 0.90102 -0.01115 0.19365 0.27507 1.17433 0.81382 0.75594 0.38474 0.94378 0.80335 0.83273 -0.15528 -0.02555 0.21730 1.17423 0.81382 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26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.275302 -0.249188 -0.225909 -0.238619 -0.336218 -0.024031 0.254844 -0.045063 0.298993 -0.072314 0.433235 0.166339 -0.369026 -0.359129 -0.332716 -0.382761 0.196944 -0.242999 -0.231194 -0.217766 -0.210341 -0.238055 -0.242972 -0.260984 -0.256929 -0.667859 -0.665367 0.273599 0.255747 0.269031 0.281238 0.232240 0.232390 0.231940 0.232879 0.232908 0.232887 0.244053 0.219015 0.236235 0.223733 0.229870 0.253673 0.216580 0.231372 0.249808 0.215189 0.00000 -1.61209380e+00 5.66905716e-01 -2.40936380e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0975 1.4409 -0.6124 4.3865 -134.3552 -140.7725 -153.8145 6.7237 4.9609 10.3243 8.6255 2.2083 -10.8338 6.7237 4.9609 10.3243 56.7195 -4.0915 16.3530 -53.9424 29.7515 23.3344 -6.7458 -2.8813 -11.9586 -0.1984 -6467.2493 -5554.2817 -696.3713 378.8199 -37.1238 19.1902 -43.0718 -186.8806 -279.2819 -2317.2103 -1343.4780 -1147.7565 -112.7418 -24.4141 74.7239 0 -1221.0658735 9.82E-9 1.844E-5 6.412865,1.6417852,-8.0546502,4.9988792,3.6882783,7.675901 C01 [X(C21H20N2O4)] -1.6120938 0.5669057 -0.2409364 @ -0.000022478 -0.000002877 -0.000027985 0.000009535 0.000032244 0.000031258 0.000014351 0.000001614 0.000017578 0.000023800 -0.000025274 -0.000020145 0.000052091 0.000021669 -0.000041677 -0.000030407 0.000006907 0.000023483 -0.000025991 -0.000058383 0.000084028 -0.000011999 0.000076342 -0.000058413 0.000034440 0.000009456 -0.000003347 0.000002320 -0.000009450 -0.000012641 -0.000021055 0.000013438 -0.000022565 0.000000961 -0.000047524 0.000007116 -0.000001992 -0.000001956 0.000003589 -0.000018904 0.000016468 -0.000005634 0.000014204 -0.000009453 0.000006591 -0.000004735 -0.000011651 0.000006512 -0.000026325 -0.000022882 0.000017593 0.000004494 0.000003384 0.000002636 0.000006171 0.000007406 0.000001875 -0.000009237 -0.000000938 -0.000003543 0.000001255 0.000007305 -0.000000016 -0.000004306 -0.000007288 -0.000003030 0.000004441 0.000002992 -0.000009957 0.000010471 0.000043741 0.000023038 -0.000035455 0.000004096 -0.000014559 -0.000018621 -0.000019995 -0.000010107 0.000023128 0.000007657 -0.000001021 0.000008003 -0.000003018 -0.000007561 0.000001228 0.000004252 0.000001371 -0.000000383 -0.000013791 -0.000002924 0.000001786 0.000003629 -0.000002511 0.000002780 -0.000005035 -0.000001065 -0.000001385 0.000003149 0.000001522 -0.000001167 -0.000001576 -0.000006770 0.000001914 0.000001657 -0.000003947 -0.000000617 -0.000000230 -0.000000855 -0.000002079 -0.000000044 -0.000006307 0.000007054 -0.000011373 -0.000001380 0.000004482 0.000001846 0.000010989 0.000001896 -0.000005758 0.000007615 -0.000004002 -0.000003084 -0.000000695 0.000001014 0.000002594 0.000002844 0.000006210 0.000004743 0.000003707 0.000000747 -0.000010579 0.000019666 -0.000003541 0.000000916 0.000003430 0.000000137 -0.000005095 -0.000000038 0.000005764 -0.000000252 -0.000007746 344.2356999999997 AuxInfo=1/0/N:26,27,24,25,22,23,18,19,20,21,13,14,15,16,9,11,8,10,7,12,17,6,5,3,4,1,2/E:(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:47OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s6s8;s5;s1s3s8;s9;s9;s11;s11;s2s4s10;s13;s14;s15;s16;s18s19;s20s21;s1;s2;s24;s25;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000182372 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.2356999999997 0 1 AuxInfo=1/0/N:26,27,24,25,22,23,18,19,20,21,13,14,15,16,9,11,8,10,7,12,17,6,5,3,4,1,2/E:(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:47OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s6s8;s5;s1s3s8;s9;s9;s11;s11;s2s4s10;s13;s14;s15;s16;s18s19;s20s21;s1;s2;s24;s25;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1131.inp" -scrdir="/scratch/" chk=000182372-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000182372 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000151 0.000041 0.083820 0.025125 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.752452e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2387.0531838294 310 728 310 96 96 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 47 47 47 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 0 344.2356999999997 AuxInfo=1/0/N:26,27,24,25,22,23,18,19,20,21,13,14,15,16,9,11,8,10,7,12,17,6,5,3,4,1,2/E:(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:47OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s6s8;s5;s1s3s8;s9;s9;s11;s11;s2s4s10;s13;s14;s15;s16;s18s19;s20s21;s1;s2;s24;s25;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.610146 0.000000 2.335392 4.399539 0.000000 4.030050 2.339696 3.138188 0.000000 4.355863 4.130899 4.554402 4.553090 0.000000 4.646831 2.796163 4.372253 3.589872 1.393395 0.000000 3.095048 4.602639 3.614838 4.380616 1.405348 2.328919 0.000000 2.387963 3.720024 2.427284 3.083066 2.240787 2.317398 1.411899 0.000000 3.353304 6.053055 4.307138 5.700017 2.540345 3.732523 1.481962 2.632297 0.000000 3.640801 2.379689 3.131891 2.422705 2.177970 1.363468 2.272765 1.436033 3.730902 0.000000 5.617801 5.167471 5.959533 5.880970 1.440995 2.422791 2.577835 3.659074 3.151347 3.534859 0.000000 1.398690 4.428739 1.252656 3.141764 3.692452 3.731082 2.608783 1.483974 3.306564 2.588755 5.081247 0.000000 3.064602 6.983933 4.695461 6.204625 3.686889 4.796323 2.526113 3.340273 1.419439 4.606861 4.266230 3.603713 0.000000 4.575560 6.756870 5.150658 6.752828 3.134792 4.391197 2.513395 3.697345 1.422419 4.613713 3.318528 4.366632 2.449961 0.000000 5.944489 6.426426 6.750868 6.847913 2.484343 3.641310 3.145226 4.419862 3.179668 4.596441 1.414722 5.723646 3.956448 3.312178 0.000000 6.797985 5.209965 6.777805 6.442096 2.452391 2.858865 3.750345 4.629186 4.407471 4.158950 1.415021 6.070121 5.620309 4.312272 2.459471 0.000000 4.275444 1.390752 3.308712 1.254947 3.606144 2.485597 3.717460 2.608661 5.143906 1.485007 4.872362 3.182249 5.897219 6.049044 5.974010 5.291183 0.000000 4.144852 8.341890 5.780893 7.572184 4.892657 6.098383 3.818549 4.689254 2.455491 5.972792 5.232707 4.803911 1.412265 2.823046 4.682953 6.534455 7.276401 0.000000 5.356150 8.151467 6.153181 8.024898 4.492581 5.785422 3.810250 4.948401 2.458666 5.976965 4.496901 5.396985 2.827773 1.410073 4.157253 5.454005 7.398161 2.445571 0.000000 7.337878 7.511591 8.128942 8.141455 3.766071 4.792989 4.532129 5.809544 4.440149 5.883205 2.438718 7.125343 5.144482 4.283733 1.411357 2.828354 7.211252 5.632069 4.863922 0.000000 8.040970 6.505680 8.151688 7.803090 3.745194 4.231358 4.969446 5.969305 5.384970 5.549004 2.439457 7.405126 6.505834 5.096140 2.830093 1.410516 6.658041 7.238869 6.008526 2.445157 0.000000 5.183532 8.861261 6.433611 8.388829 5.224040 6.518843 4.324171 5.358343 2.842278 6.557203 5.333405 5.586015 2.452139 2.448675 4.773091 6.468659 7.937822 1.414053 1.414971 5.509117 7.025031 0.000000 8.281155 7.553491 8.752904 8.567452 4.262170 5.036997 5.291097 6.471025 5.403054 6.287421 2.821622 7.867068 6.311095 5.086429 2.453099 2.452077 7.512182 6.853096 5.750656 1.413933 1.414761 6.605376 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4.471935 9.117266 6.353983 8.132889 5.803449 6.956856 4.696977 5.430221 3.444923 6.746743 6.164253 5.376787 2.173136 3.918649 5.517968 7.504374 7.971611 1.095611 3.439976 6.416549 8.180427 2.179845 7.707933 4.966099 10.415190 4.660870 10.943194 2.509158 5.014108 4.556941 8.139886 0.000000 6.357401 8.803659 6.942757 8.868481 5.197097 6.463916 4.684066 5.822418 3.448235 6.751587 5.029651 6.294208 3.923070 2.172071 4.714939 5.772198 8.166169 3.440129 1.095325 5.186956 6.164012 2.181361 5.897408 7.206172 10.266714 6.608176 11.109946 5.016260 2.498116 4.545838 6.336705 4.348241 0.000000 7.812783 8.484653 8.839488 8.948765 4.649587 5.740896 5.226918 6.540397 4.911288 6.749902 3.429271 7.772624 5.363046 4.752228 2.169268 3.923486 8.094414 5.636402 5.064432 1.095183 3.439778 5.498566 2.180397 9.183065 9.875154 9.470950 10.019185 5.859929 4.838840 2.497999 5.016236 6.292634 5.366171 0.000000 8.959553 6.851493 8.876679 8.397557 4.620068 4.894871 5.891509 6.791916 6.373129 6.227575 3.430585 8.224784 7.546978 6.009060 3.925311 2.169775 7.204266 8.277987 6.909511 3.439566 1.095248 7.999261 2.180925 10.409415 8.063462 10.777652 8.335067 8.050141 5.283152 5.018150 2.519437 9.239298 6.962023 4.348129 0.000000 6.100142 9.949166 7.383837 9.449622 6.295695 7.603946 5.419861 6.436348 3.937974 7.650013 6.315972 6.583217 3.445028 3.441399 5.654512 7.402322 9.023131 2.181733 2.181592 6.225194 7.842363 1.095696 7.314319 6.666987 11.362976 5.985276 12.072794 4.351895 4.344673 5.007527 8.077487 2.514323 2.515039 6.073822 8.792216 0.000000 9.339802 8.552103 9.841245 9.631663 5.357386 6.102149 6.369402 7.564388 6.399186 7.370246 3.916867 8.954242 7.246027 5.992791 3.444619 3.443922 8.568679 7.670713 6.505775 2.180690 2.181689 7.334380 1.095247 10.781631 9.861657 11.080928 10.009637 7.797026 5.605857 4.346951 4.358704 8.485130 6.536326 2.514471 2.515292 7.940035 0.000000 2.120888 6.312193 2.443978 4.356592 6.202519 6.199726 5.026708 4.004480 5.342422 4.952207 7.558517 2.575874 5.043785 6.406212 8.017767 8.620545 5.029392 5.898624 7.094598 9.420006 9.935122 6.876664 10.297758 1.103870 6.945907 2.191392 7.678938 4.471093 6.905801 7.437444 8.522634 6.053886 8.012493 9.927120 10.783546 7.670758 11.371659 0.000000 2.054427 7.308243 3.754193 5.346979 6.342231 6.621064 5.075445 4.417645 5.069909 5.565922 7.538310 3.281109 4.317661 6.243396 7.679233 8.780150 5.935061 4.986029 6.718845 9.029093 9.976737 6.175697 10.093723 1.101835 8.083153 2.199502 8.607916 3.552512 6.978994 6.900172 8.902055 4.863986 7.724191 9.351921 10.931444 6.874152 11.120139 1.808826 0.000000 6.316078 2.124175 4.810385 2.445148 6.061338 4.799735 6.242164 5.062616 7.634550 4.013546 7.215706 5.218040 8.377597 8.444069 8.416483 7.332154 2.573186 9.732180 9.787131 9.563616 8.628225 10.374462 9.665216 6.977838 1.104218 7.987273 2.191443 8.024653 8.154050 8.580323 6.569345 10.394566 10.482809 10.500556 8.946461 11.444366 10.666408 6.327195 7.605468 0.000000 7.428362 2.052776 5.886668 3.757436 6.077483 4.730395 6.607559 5.696812 8.030919 4.413338 6.976464 6.206104 8.997193 8.624665 8.295555 6.740331 3.271675 10.337392 10.013452 9.264182 7.908324 10.800214 9.101300 8.285901 1.101471 9.172941 2.197976 8.808390 8.128275 8.684645 5.820555 11.122474 10.579963 10.280347 8.019682 11.877247 10.019998 7.759540 8.976011 1.810510 0.000000 2.724572 8.019810 3.979712 6.584935 6.218467 6.859316 4.814242 4.618823 4.208475 6.014410 7.241291 3.601252 3.492959 4.910146 7.299863 8.454682 6.779326 3.632663 5.006908 8.553736 9.554376 4.432969 9.602905 2.185100 9.051559 1.103897 9.859551 3.383885 5.707269 6.560781 8.651225 3.641539 5.857470 8.837337 10.502462 4.972194 10.579634 3.108341 2.560711 8.676188 9.752741 0.000000 2.812383 7.175692 2.835242 5.838609 6.153953 6.523871 4.842245 4.294491 4.617945 5.514429 7.342670 3.033930 4.425059 5.211071 7.731196 8.372267 6.049580 4.871224 5.591167 9.042393 9.594955 5.441407 9.898565 2.181520 8.091620 1.102549 9.092229 4.386520 5.717710 7.193516 8.343792 5.167304 6.325375 9.516894 10.433784 6.093442 10.925141 2.509967 3.111200 7.611193 8.691222 1.794678 0.000000 3.448866 8.446671 4.127280 6.754042 7.459691 7.844943 6.092149 5.532361 5.771552 6.781111 8.635123 4.194015 5.171158 6.510233 8.849438 9.783120 7.206640 5.417650 6.703421 10.159998 10.979538 6.202874 11.154171 2.169320 9.244598 1.106049 10.094216 4.888132 7.186067 8.150612 9.835994 5.347422 7.497693 10.507200 11.882488 6.692886 12.167072 2.560090 2.534386 8.669227 9.956098 1.791963 1.788830 0.000000 7.691411 2.717109 6.860436 4.021536 5.927280 4.570310 6.676162 5.954939 8.152843 4.579081 6.604812 6.746749 8.970800 8.939888 7.722752 6.420085 3.598681 10.365660 10.337837 8.571139 7.421923 10.988988 8.445385 8.737955 2.182739 9.871755 1.103491 8.627562 8.577739 8.091781 5.722330 11.061317 11.014298 9.493608 7.582903 12.083011 9.294785 8.367561 9.176430 3.107032 2.551724 10.311710 9.638381 10.712251 0.000000 6.676402 2.801224 5.995813 2.881272 5.970041 4.699303 6.373497 5.406636 7.820759 4.250513 6.916202 5.897637 8.410991 8.818549 7.916841 7.089728 3.027001 9.822743 10.171913 8.956542 8.234842 10.627835 9.106592 7.553920 2.182156 8.821744 1.102820 7.890395 8.650098 8.047618 6.525823 10.391155 10.970973 9.796774 8.600734 11.714477 10.043329 7.097053 7.890309 2.514524 3.110704 9.346260 8.712363 9.565240 1.795284 0.000000 8.151744 3.443942 7.087163 4.155248 7.225658 5.859696 7.737622 6.762342 9.210455 5.503611 8.097987 7.216948 9.933539 10.071088 9.229260 8.015789 4.186490 11.339923 11.458715 10.184484 9.102063 12.042895 10.135146 8.951010 2.169955 10.131639 1.106016 9.496627 9.756991 9.494082 7.274197 11.973226 12.171029 11.097948 9.279197 13.136002 11.020780 8.378683 9.386887 2.557248 2.537966 10.734362 9.891542 10.840160 1.791365 1.789124 0.000000 C21H20N2O4 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 0 344.2356999999997 AuxInfo=1/0/N:26,27,24,25,22,23,18,19,20,21,13,14,15,16,9,11,8,10,7,12,17,6,5,3,4,1,2/E:(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:47OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s6s8;s5;s1s3s8;s9;s9;s11;s11;s2s4s10;s13;s14;s15;s16;s18s19;s20s21;s1;s2;s24;s25;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2006814 0.1641933 0.0961101 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= 20503 NPrTT= 105738 LenC2= 17111 LenP2D= 52318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 8.25D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 296 297 297 297 297 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1220.55926626318 -1219.93231033283 0.626955930356 -1220.68573971812 -0.753429385290 -1221.03071610709 -0.344976388978 -1221.04644809228 -0.015731985186 -1221.06466419770 -0.018216105425 -1221.06590402062 -0.001239822913 -1221.06613247586 -0.000228455239 -1221.06615522105 -0.000022745195 -1221.06616034106 -0.000005120010 -1221.06584728431 0.000313056747 -1221.06584871408 -0.000001429767 -1221.06584812527 0.000000588806 -1221.06585374608 -0.000005620809 -1221.06585406573 -0.000000319648 -1221.06585408766 -0.000000021925 -1221.06585408821 -0.000000000551 -1221.06585408838 -0.000000000169 -1221.06585408831 0.000000000070 -1221.06585409 19 1.215168631993e+03 -7.621951341792e+03 2.798663671882e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 939524096 MDV= 939325971 LenX= 939325971 LenY= 939229430 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523312 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= 710000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 6.25D+02 9.55D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 2.61D+02 2.52D+00. 141 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 7.68D-01 6.01D-02. 141 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 5.07D-04 1.21D-03. 105 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 7.98D-08 1.41D-05. 15 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 8.29D-12 2.08D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 2.99D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 687 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.743 -4.867 300.085 -9.847 -25.238 164.235 572.166 -19.729 530.857 -40.190 -91.716 334.379 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8472.800S 2017-10-17T08:39:29.000+02:00 -18.80136 -18.79720 -18.75473 -18.75344 -14.09858 -14.03988 -10.03048 -10.02751 -9.96977 -9.96543 -9.95216 -9.95055 -9.94887 -9.93676 -9.93252 -9.92201 -9.92066 -9.92015 -9.92014 -9.91940 -9.91870 -9.91850 -9.91837 -9.91833 -9.91687 -9.89030 -9.88716 -1.00260 -0.99964 -0.98298 -0.92483 -0.92219 -0.81568 -0.79624 -0.77044 -0.75199 -0.70202 -0.69968 -0.69035 -0.68727 -0.68522 -0.68000 -0.62193 -0.61475 -0.58336 -0.56998 -0.56725 -0.55872 -0.54943 -0.53196 -0.50607 -0.49149 -0.48873 -0.47307 -0.45992 -0.45250 -0.44282 -0.43450 -0.42552 -0.41676 -0.41388 -0.41089 -0.40139 -0.39879 -0.39596 -0.39108 -0.38684 -0.38662 -0.38322 -0.38083 -0.37625 -0.35506 -0.35329 -0.34423 -0.33884 -0.33674 -0.33305 -0.32957 -0.32281 -0.32098 -0.31799 -0.31566 -0.31358 -0.29081 -0.28647 -0.26948 -0.26456 -0.25366 -0.24946 -0.24535 -0.24204 -0.23595 -0.23076 -0.22471 -0.21768 -0.21428 -0.08249 -0.07510 -0.05452 -0.05176 -0.04416 -0.03452 -0.00845 0.03962 0.06091 0.06743 0.07845 0.08194 0.08593 0.08786 0.09791 0.10442 0.10467 0.11170 0.12069 0.12115 0.12327 0.12517 0.13227 0.13434 0.13771 0.14559 0.15186 0.15320 0.15589 0.15908 0.16135 0.16620 0.16786 0.17401 0.17566 0.18672 0.19565 0.19678 0.20108 0.20185 0.20447 0.20796 0.21296 0.22328 0.22652 0.24045 0.24460 0.24735 0.25084 0.25262 0.25679 0.26446 0.26697 0.26921 0.27115 0.27936 0.28244 0.29120 0.29345 0.29562 0.30049 0.30228 0.30928 0.31536 0.31729 0.32214 0.32780 0.33419 0.33591 0.33656 0.34137 0.34391 0.35084 0.35556 0.35989 0.36570 0.37118 0.37261 0.37817 0.38143 0.38372 0.38937 0.39411 0.39907 0.40779 0.41228 0.41490 0.41999 0.42342 0.42692 0.43202 0.43847 0.44396 0.44796 0.45713 0.46455 0.47046 0.47539 0.48131 0.48869 0.49547 0.50186 0.50719 0.51936 0.52661 0.54241 0.55247 0.55813 0.56371 0.58866 0.60072 0.60814 0.61462 0.61528 0.62276 0.62357 0.63032 0.64543 0.65240 0.66035 0.67811 0.68615 0.69018 0.70586 0.71020 0.72556 0.75133 0.76235 0.77343 0.80621 0.80944 0.83419 0.83821 0.83991 0.86471 0.87485 0.88237 0.89547 0.89743 0.90337 0.90859 0.91248 0.92483 0.93998 0.94678 0.94905 0.96046 0.96212 0.97208 0.97795 0.98246 1.02359 1.03099 1.03256 1.04017 1.05088 1.06973 1.08316 1.08536 1.09117 1.09787 1.09895 1.11031 1.11515 1.12624 1.13898 1.16193 1.17235 1.18351 1.19052 1.20928 1.24674 1.25606 1.27118 1.27826 1.30611 1.30997 1.34015 1.37338 1.46695 1.50521 1.51425 1.52830 1.68639 1.70580 1.74377 1.78610 22.25640 22.31326 22.43641 22.49086 22.49452 22.52416 22.53173 22.54503 22.54804 22.56576 22.59922 22.61916 22.61939 22.62195 22.63523 22.66213 22.67145 22.68745 22.76045 22.76795 22.77221 31.49408 31.54020 41.51194 41.52000 41.55676 41.57366 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 O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.275227 -0.249168 -0.225873 -0.238600 -0.336254 -0.024009 0.255122 -0.045144 0.298747 -0.072277 0.433318 0.166192 -0.369126 -0.359129 -0.332701 -0.382766 0.196851 -0.242917 -0.231162 -0.217762 -0.210377 -0.238056 -0.242984 -0.261022 -0.256965 -0.667742 -0.665333 0.273713 0.255770 0.269068 0.281176 0.232238 0.232395 0.231932 0.232894 0.232907 0.232872 0.244039 0.218996 0.236243 0.223734 0.229844 0.253634 0.216559 0.231365 0.249794 0.215190 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 25 26 27 O O O O N N C C C C C C C C C C C C C C C C C C C C C -0.275227 -0.249168 -0.225873 -0.238600 -0.336254 -0.024009 0.255122 -0.045144 0.298747 -0.072277 0.433318 0.166192 -0.095413 -0.103359 -0.063633 -0.101591 0.196851 -0.010679 0.001233 0.014170 0.022517 -0.005148 -0.010112 0.202014 0.203012 0.032295 0.031016 0.00000 1.69974098e+00 -2.19650357e-01 -2.01142094e-01 3.25743375e+02 -4.86741669e+00 3.00085421e+02 -9.84676590e+00 -2.52375399e+01 1.64234961e+02 -8.2675 -2.7329 -0.0006 0.0006 0.0008 5.8376 13.2063 24.5852 34.9805 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1846 24.5479 34.9708 38.6519 43.5688 51.6256 58.5706 61.6200 75.1074 86.8970 92.4769 109.0565 127.2487 147.5216 158.8955 196.4241 198.7326 209.4494 234.0217 240.8921 251.5114 276.8256 301.4175 313.5614 343.1257 360.2416 399.2822 405.1198 408.2994 430.0764 443.5241 477.1195 491.4762 527.7507 541.3241 609.9993 614.4319 620.4892 638.7032 670.7045 681.8609 693.4399 702.7656 707.6348 729.2544 737.3784 752.4371 768.9028 783.5402 787.5023 813.5334 820.2584 826.1663 842.6764 845.0444 856.4855 920.7334 932.1106 955.8473 974.3666 980.6995 986.6108 989.3718 990.2289 994.5993 999.9272 1006.2319 1021.4839 1025.0996 1033.3615 1065.7318 1081.6045 1086.1158 1095.5230 1095.8429 1122.2049 1144.6866 1156.3001 1157.3311 1173.8582 1174.7361 1187.6323 1196.1518 1210.6248 1276.9395 1277.7017 1294.1043 1319.8821 1323.7993 1343.7894 1350.2666 1355.0846 1372.8116 1385.5200 1389.8405 1390.7393 1403.7432 1433.8891 1444.9266 1450.5521 1457.0293 1460.6892 1462.0877 1464.5133 1477.6381 1484.0002 1485.6299 1487.8260 1536.2902 1583.4523 1598.5113 1609.0103 1614.6256 1619.3244 1639.5161 2991.9745 2993.1064 3030.8818 3031.3964 3085.9244 3088.4564 3093.8196 3094.8878 3119.2077 3120.8850 3128.1742 3134.1670 3136.7130 3145.8035 3149.2528 3161.6001 3163.6588 3174.4453 3177.1577 3181.2763 4.1027 4.6579 3.8422 3.8095 4.2114 3.5588 4.5082 4.5867 4.1475 3.2862 4.5259 5.0669 4.6731 4.2352 5.0692 2.6866 1.6127 1.4290 4.3162 6.9864 5.1872 4.0244 2.7148 3.4335 7.4958 5.5087 4.8256 2.8966 2.8726 4.3032 4.9381 4.4932 5.0892 4.1492 6.4633 6.4301 6.3865 6.8008 10.0200 6.7188 6.8496 2.0896 1.9168 5.2686 3.1914 4.5116 3.1576 1.7585 2.8720 2.7875 1.3944 1.8530 3.7694 1.3652 2.8041 1.2576 1.4034 1.4203 7.8452 1.3976 1.5410 3.1097 6.0861 4.7834 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