Gaussian 09 GINC-KIMIK2021 CBGUSER 000201712 EM64L-G09RevD.01 8-Nov-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 376.2344999999997 0 1 AuxInfo=1/0/N:29,28,27,24,25,22,23,20,21,17,18,10,11,16,19,14,9,15,13,12,26,8,7,2,4,3,1,6,5/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,25.1,26.1,27.1,28.1/rA:51O1OO1O1OO1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s1s8s9;s3s7;s8;s2s4s11;s13;s14;s14;;s17s19;s18s19;s16;s16;s22;s23;s5s6s19;s24s25;s5;s28;s9;s10;s10;s11;s11;s7;s8;s17;s18;s20;s21;s22;s23;s24;s25;s2;s27;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17237.inp" -scrdir="/scratch/" chk=000201712.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 000201712 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 16 16 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 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 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 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 R50 R51 R52 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 14 14 16 16 17 17 18 18 19 19 19 20 21 22 22 23 23 24 24 25 25 27 28 28 28 29 29 29 12 15 45 13 15 26 28 26 9 13 35 12 14 36 10 12 30 11 31 32 15 33 34 16 17 18 22 23 20 37 21 38 20 21 26 39 40 24 41 25 42 27 43 27 44 46 29 47 48 49 50 51 1.2142 1.372 0.997 1.2308 1.2129 1.3804 1.4623 1.2123 1.4761 1.3955 1.0285 1.403 1.4258 1.0453 1.539 1.5591 1.1283 1.5272 1.1137 1.1143 1.4993 1.1155 1.1164 1.4901 1.4153 1.407 1.4046 1.4022 1.3892 1.0891 1.3922 1.0958 1.4075 1.4041 1.4753 1.0949 1.0948 1.3965 1.0932 1.3972 1.0947 1.3989 1.0894 1.3992 1.0893 1.0901 1.5147 1.1051 1.1048 1.0957 1.0974 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 26 9 9 13 12 12 14 7 7 7 10 10 12 9 9 9 11 11 31 10 10 10 15 15 33 1 1 8 3 3 7 8 8 17 2 2 4 13 13 22 14 14 20 14 14 21 20 20 21 17 17 19 18 18 19 16 16 24 16 16 25 22 22 27 23 23 27 5 5 6 24 24 25 5 5 5 29 29 47 28 28 28 49 49 50 2 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 45 28 13 35 35 14 36 36 10 12 30 12 30 30 11 31 32 31 32 32 15 33 34 33 34 34 8 9 9 7 16 16 17 18 18 4 11 11 22 23 23 20 37 37 21 38 38 21 26 26 19 39 39 19 40 40 24 41 41 25 42 42 27 43 43 27 44 44 6 19 19 25 46 46 29 47 48 47 48 48 49 50 51 50 51 51 113.105 117.6927 120.6459 116.7709 122.2186 125.9538 117.8818 115.9957 111.2556 109.3559 109.3219 108.3821 110.0935 108.3764 113.5255 110.0227 108.4683 111.0577 109.4832 103.8012 112.8653 111.27 110.0892 108.6383 109.3269 104.284 124.1535 122.1554 113.6482 119.2183 123.6709 117.0743 116.8958 122.7085 120.3934 119.3693 109.6233 131.0052 117.3609 122.5122 120.1147 119.4916 120.6272 119.8812 119.4877 120.3987 120.1133 119.9018 118.2429 121.8553 120.2949 120.4269 119.2782 120.4304 120.1333 119.4363 119.8906 119.52 120.588 119.687 120.7973 119.5152 119.9766 119.9122 120.1111 120.1985 119.7851 120.0164 121.2253 110.6458 128.1263 120.1282 119.9341 119.9376 109.8091 100.7683 108.6101 113.3264 112.6077 110.993 111.5455 111.5429 110.9923 107.9343 107.5288 107.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 45 45 28 28 26 26 26 13 13 13 35 35 35 9 9 35 35 14 14 36 36 12 12 36 36 7 7 7 12 12 12 30 30 30 7 7 10 10 30 30 9 9 9 31 31 31 32 32 32 10 10 33 33 34 34 3 3 7 7 8 8 18 18 8 8 17 17 13 13 23 23 13 13 22 22 14 14 37 37 14 14 38 38 21 21 26 26 20 20 26 26 20 20 21 21 16 16 41 41 16 16 42 42 22 22 43 43 23 23 44 44 5 5 5 47 47 47 48 48 48 2 2 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 28 28 15 15 26 26 28 28 28 9 9 9 9 9 9 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 26 26 26 26 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 4 11 6 19 29 47 48 10 12 30 10 12 30 3 16 3 16 1 9 1 9 17 18 17 18 11 31 32 11 31 32 11 31 32 1 8 1 8 1 8 15 33 34 15 33 34 15 33 34 2 4 2 4 2 4 22 23 22 23 20 37 20 37 21 38 21 38 24 41 24 41 25 42 25 42 19 39 19 39 19 40 19 40 17 39 17 39 18 40 18 40 5 6 5 6 27 43 27 43 27 44 27 44 25 46 25 46 24 46 24 46 49 50 51 49 50 51 49 50 51 0.0792 -179.4474 -1.8712 178.6792 -78.3492 161.8541 45.1849 -153.784 86.5271 -31.9795 19.4348 -100.2541 141.2393 -7.7297 174.3894 179.4285 1.5477 -2.0963 -179.7534 -177.1686 5.1743 -177.6707 2.8796 -2.5165 178.0338 68.5425 -56.6086 -169.5255 -171.1916 63.6573 -49.2596 -52.8123 -177.9635 69.1196 109.5928 -72.6973 -11.8498 165.8601 -131.3135 46.3964 -87.5308 34.9055 150.0112 37.0639 159.5002 -85.3941 151.1034 -86.4603 28.6454 -155.7773 24.7694 80.3242 -99.1291 -32.8935 147.6532 -28.1619 150.5616 149.6157 -31.6608 -179.325 0.6976 0.1382 -179.8393 179.3299 -0.847 -0.1011 179.722 179.5513 -0.0159 0.7957 -178.7714 -179.3227 0.4115 -0.6333 179.1008 -0.079 179.9407 179.8987 -0.0816 0.0051 179.989 -179.8185 0.1654 -0.0159 179.9646 179.9739 -0.0456 0.0536 -179.9304 -179.9358 0.0801 178.3471 -1.0545 -1.6633 178.9351 -0.4021 179.7547 179.1603 -0.6828 0.0798 -179.8685 -179.6578 0.3939 -0.1506 179.9755 179.6923 -0.1816 0.313 -179.8132 -179.7388 0.135 -171.2704 -50.4871 68.84 -59.4566 61.3266 -179.3462 67.5698 -171.647 -52.3198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 306 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 17458 LenP2D= 52571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.30D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00392 0.00494 0.00557 0.00655 0.00763 0.00914 0.01082 0.01157 0.01280 0.01341 0.01426 0.01562 0.01644 0.01686 0.01718 0.01790 0.01947 0.01960 0.02038 0.02039 0.02051 0.02058 0.02072 0.02082 0.02092 0.02102 0.02102 0.02104 0.02109 0.02113 0.02119 0.02129 0.02140 0.02528 0.03641 0.03790 0.04163 0.04590 0.04676 0.04993 0.05064 0.05191 0.05638 0.05640 0.05822 0.05835 0.06594 0.07429 0.08803 0.09903 0.11607 0.13014 0.13766 0.14173 0.15084 0.15357 0.15922 0.15992 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16006 0.16015 0.16057 0.16176 0.18923 0.20131 0.21761 0.21903 0.21988 0.22001 0.22009 0.22930 0.23068 0.23309 0.23545 0.24041 0.24396 0.24731 0.24834 0.24943 0.24974 0.25000 0.25025 0.25196 0.25572 0.26691 0.27615 0.29021 0.30254 0.30608 0.30868 0.31963 0.32030 0.32171 0.32256 0.32302 0.33125 0.33175 0.33456 0.33540 0.33730 0.33944 0.34183 0.34238 0.34257 0.34291 0.34434 0.34800 0.34803 0.34873 0.34888 0.34908 0.35082 0.36264 0.37686 0.39706 0.40670 0.41526 0.41532 0.41720 0.42995 0.43193 0.44130 0.44367 0.44735 0.44994 0.45706 0.45752 0.45856 0.46571 0.47548 0.48032 0.48667 0.49801 0.51981 0.57288 0.71351 0.75961 0.92989 0.98086 0.98508 RFO step: Lambda=-8.05814246D-07. 1 2 3 0.00219273 0.00000259 0.00000000 0.00000133 0.00000027 0.00000027 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 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 D120 2.39519 2.62692 1.88259 2.43794 2.37780 2.65060 2.82015 2.37925 2.79820 2.59926 1.94444 2.61807 2.67552 1.97701 2.91441 2.96336 2.09760 2.92232 2.08705 2.08487 2.86585 2.09624 2.08715 2.83729 2.69343 2.69051 2.68214 2.68647 2.64942 2.07167 2.65863 2.06206 2.68487 2.68146 2.80797 2.06877 2.06636 2.66300 2.06834 2.66751 2.07046 2.67359 2.06977 2.67307 2.07000 2.07049 2.89487 2.08263 2.08680 2.09022 2.08586 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-0.00009 -0.00001 -0.00015 -0.00004 -0.00010 0.00002 -0.00004 -0.00004 0.00002 -0.00010 -0.00004 0.00006 -0.00005 0.00012 0.00002 0.00006 -0.00001 0.00005 -0.00001 -0.00007 0.00004 -0.00006 0.00004 0.00079 -0.00118 0.00078 -0.00119 0.00002 -0.00005 0.00017 0.00010 -0.00006 -0.00004 0.00000 0.00002 -0.00006 0.00005 0.00001 0.00012 0.00007 -0.00004 0.00006 -0.00005 0.00019 0.00017 0.00013 0.00007 0.00005 0.00002 0.00026 0.00024 0.00021 2.39521 2.62702 1.88257 2.43789 2.37783 2.65061 2.82001 2.37927 2.79828 2.59931 1.94442 2.61817 2.67559 1.97696 2.91438 2.96340 2.09756 2.92230 2.08706 2.08482 2.86585 2.09623 2.08710 2.83754 2.69348 2.69057 2.68221 2.68659 2.64949 2.07169 2.65874 2.06202 2.68490 2.68155 2.80804 2.06877 2.06633 2.66309 2.06832 2.66759 2.07043 2.67365 2.06979 2.67313 2.07002 2.07052 2.89489 2.08263 2.08684 2.09027 2.08586 2.08391 1.91996 2.02791 2.12635 2.02837 2.12325 2.24199 1.99042 2.04739 1.94223 1.95790 1.86223 1.90704 1.92495 1.86766 2.01266 1.90777 1.86444 1.93308 1.89663 1.84007 1.99916 1.94056 1.93204 1.87318 1.86778 1.84281 2.19423 2.12781 1.96095 2.10173 2.11034 2.07109 2.04006 2.15573 2.08739 2.11675 1.94883 2.21760 2.04022 2.16056 2.08241 2.09985 2.08479 2.09854 2.08614 2.08274 2.11431 2.07938 2.06346 2.14034 2.10122 2.11145 2.07051 2.11238 2.09446 2.07634 2.10354 2.05933 2.12032 2.09413 2.12113 2.06785 2.09463 2.09264 2.09591 2.10125 2.08751 2.09442 2.14097 1.95646 2.18574 2.09039 2.09757 2.09522 1.93380 1.80928 1.89557 1.95556 1.94012 1.92464 1.91560 1.93588 1.93147 1.88958 1.88873 1.90146 0.02393 -3.11640 -0.02226 3.12518 -1.49911 2.68328 0.63660 -2.72959 1.41096 -0.62895 0.30401 -1.83862 2.40465 -0.12106 3.02726 3.13437 -0.00050 -0.03436 3.12884 -3.08427 0.07893 -3.09907 0.04636 -0.05171 3.09372 1.03088 -1.16007 3.14034 -3.08071 1.01153 -0.97124 -1.03235 3.05988 1.07711 1.98129 -1.18097 -0.18111 2.93982 -2.26525 0.85568 -1.53710 0.59004 2.63262 0.64074 2.76789 -1.47273 2.65421 -1.50183 0.54074 -2.78721 0.35574 1.33247 -1.80777 -0.63874 2.50421 -0.09804 3.04267 3.03680 -0.10568 -3.13661 0.00803 0.00130 -3.13725 3.13717 -0.00709 -0.00049 3.13844 -3.13716 0.00595 0.00528 -3.13480 3.13580 -0.01820 -0.00670 3.12248 -0.00123 -3.14120 3.13729 -0.00268 -0.00040 3.13981 -3.13928 0.00093 0.00034 3.14035 -3.14046 -0.00045 0.00048 -3.13975 3.14124 0.00102 3.12720 -0.00837 -0.01357 3.13404 0.00026 3.13892 3.14029 -0.00424 0.00263 -3.13931 -3.12694 0.01431 -0.00439 3.13784 3.14014 -0.00081 0.00295 -3.13929 -3.13830 0.00265 -3.06116 -0.97393 1.13862 -1.04981 1.03741 -3.13321 1.11250 -3.08347 -0.97091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000034 0.008997 0.002193 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.512115e-06 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 R50 R51 R52 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 14 14 16 16 17 17 18 18 19 19 19 20 21 22 22 23 23 24 24 25 25 27 28 28 28 29 29 29 12 15 45 13 15 26 28 26 9 13 35 12 14 36 10 12 30 11 31 32 15 33 34 16 17 18 22 23 20 37 21 38 20 21 26 39 40 24 41 25 42 27 43 27 44 46 29 47 48 49 50 51 1.2675 1.3901 0.9962 1.2901 1.2583 1.4026 1.4924 1.259 1.4807 1.3755 1.029 1.3854 1.4158 1.0462 1.5422 1.5681 1.11 1.5464 1.1044 1.1033 1.5165 1.1093 1.1045 1.5014 1.4253 1.4238 1.4193 1.4216 1.402 1.0963 1.4069 1.0912 1.4208 1.419 1.4859 1.0947 1.0935 1.4092 1.0945 1.4116 1.0956 1.4148 1.0953 1.4145 1.0954 1.0957 1.5319 1.1021 1.1043 1.1061 1.1038 1.1028 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 26 9 9 13 12 12 14 7 7 7 10 10 12 9 9 9 11 11 31 10 10 10 15 15 33 1 1 8 3 3 7 8 8 17 2 2 4 13 13 22 14 14 20 14 14 21 20 20 21 17 17 19 18 18 19 16 16 24 16 16 25 22 22 27 23 23 27 5 5 6 24 24 25 5 5 5 29 29 47 28 28 28 49 49 50 2 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 45 28 13 35 35 14 36 36 10 12 30 12 30 30 11 31 32 31 32 32 15 33 34 33 34 34 8 9 9 7 16 16 17 18 18 4 11 11 22 23 23 20 37 37 21 38 38 21 26 26 19 39 39 19 40 40 24 41 41 25 42 42 27 43 43 27 44 44 6 19 19 25 46 46 29 47 48 47 48 48 49 50 51 50 51 51 110.0077 116.2054 121.8365 116.2158 121.6534 128.4452 114.0447 117.3177 111.2818 112.1743 106.6898 109.2782 110.3006 106.9994 115.3134 109.3071 106.8245 110.7662 108.6634 105.4284 114.5464 111.1905 110.6968 107.3083 107.0243 105.5863 125.7118 121.92 112.3564 120.4348 120.9099 118.6545 116.894 123.5034 119.6022 121.2693 111.6652 127.0652 116.8996 123.7811 119.3193 120.3099 119.4516 120.2383 119.5267 119.332 121.1411 119.144 118.2277 122.6283 120.3893 120.9773 118.6333 121.0279 120.0047 118.9673 120.5205 117.9936 121.4858 119.9809 121.5287 118.4867 120.0127 119.8992 120.088 120.3936 119.6042 120.0022 122.6719 112.0983 125.2281 119.7717 120.1814 120.0469 110.7937 103.6741 108.6153 112.0407 111.1589 110.2689 109.754 110.9206 110.6629 108.2653 108.2155 108.947 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D119 45 45 28 28 26 26 26 13 13 13 35 35 35 9 9 35 35 14 14 36 36 12 12 36 36 7 7 7 12 12 12 30 30 30 7 7 10 10 30 30 9 9 9 31 31 31 32 32 32 10 10 33 33 34 34 3 3 7 7 8 8 18 18 8 8 17 17 13 13 23 23 13 13 22 22 14 14 37 37 14 14 38 38 21 21 26 26 20 20 26 26 20 20 21 21 16 16 41 41 16 16 42 42 22 22 43 43 23 23 44 44 5 5 5 47 47 47 48 48 2 2 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 28 15 15 26 26 28 28 28 9 9 9 9 9 9 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 26 26 26 26 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 4 11 6 19 29 47 48 10 12 30 10 12 30 3 16 3 16 1 9 1 9 17 18 17 18 11 31 32 11 31 32 11 31 32 1 8 1 8 1 8 15 33 34 15 33 34 15 33 34 2 4 2 4 2 4 22 23 22 23 20 37 20 37 21 38 21 38 24 41 24 41 25 42 25 42 19 39 19 39 19 40 19 40 17 39 17 39 18 40 18 40 5 6 5 6 27 43 27 43 27 44 27 44 25 46 25 46 24 46 24 46 49 50 51 49 50 51 49 50 1.4761 -178.6848 -1.3285 179.1159 -85.9309 153.704 36.4353 -156.426 80.7971 -36.0617 17.4387 -105.3382 137.803 -6.8821 173.4257 179.5854 -0.1068 -1.9633 179.2751 -176.7289 4.5095 -177.5848 2.6429 -2.9655 177.2623 59.1692 -66.3721 180.0231 -176.4044 58.0544 -55.5505 -59.0412 175.4175 61.8127 113.4641 -67.7206 -10.4383 168.377 -129.8629 48.9524 -88.0348 33.8253 150.8597 36.751 158.6112 -84.3545 152.1162 -86.0236 31.0108 -159.5524 20.2752 76.4919 -103.6804 -36.4469 143.3807 -5.6985 174.2472 173.9922 -6.0621 -179.7091 0.4621 0.0725 -179.7563 179.741 -0.408 -0.0254 179.8256 -179.7489 0.3459 0.3029 -179.6023 179.6701 -1.0369 -0.3854 178.9076 -0.0679 -179.9787 179.7595 -0.1513 -0.0262 179.9008 -179.8744 0.0526 0.0162 179.9291 -179.9382 -0.0253 0.0312 -179.8965 179.9834 0.0557 179.1303 -0.4118 -0.8223 179.6356 0.0136 179.8497 179.9154 -0.2485 0.1539 -179.8668 -179.1604 0.8188 -0.2485 179.7821 179.9157 -0.0537 0.1647 -179.8658 -179.8145 0.155 -175.4023 -55.8118 65.2306 -60.1538 59.4367 -179.5209 63.7263 -176.6832 -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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2344999999997 AuxInfo=1/0/N:29,28,27,24,25,22,23,20,21,17,18,10,11,16,19,14,9,15,13,12,26,8,7,2,4,3,1,6,5/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,25.1,26.1,27.1,28.1/rA:51O1OO1O1OO1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s1s8s9;s3s7;s8;s2s4s11;s13;s14;s14;;s17s19;s18s19;s16;s16;s22;s23;s5s6s19;s24s25;s5;s28;s9;s10;s10;s11;s11;s7;s8;s17;s18;s20;s21;s22;s23;s24;s25;s2;s27;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2750453 0.0614265 0.0524942 -18.74334 -14.03346 -14.03026 -10.06521 -10.01085 -10.01067 -10.00945 -9.96329 -9.95437 -9.94512 -9.94026 -9.92466 -9.92394 -9.91606 -9.91485 -9.91428 -9.91398 -9.91344 -9.90888 -9.90622 -9.90580 -9.90268 -9.89502 -9.88044 -1.06359 -1.01211 -0.99078 -0.98356 -0.97420 -0.92966 -0.86255 -0.85315 -0.79646 -0.78108 -0.75672 -0.71414 -0.70572 -0.69071 -0.68647 -0.68166 -0.67410 -0.62346 -0.60228 -0.58467 -0.57041 -0.56383 -0.55924 -0.54699 -0.53886 -0.51581 -0.49935 -0.49567 -0.48898 -0.48303 -0.46952 -0.46083 -0.45499 -0.44578 -0.43983 -0.43537 -0.41641 -0.41573 -0.40814 -0.40238 -0.39886 -0.39606 -0.38829 -0.38689 -0.38296 -0.38096 -0.37821 -0.37419 -0.36979 -0.36480 -0.36208 -0.35696 -0.34856 -0.33927 -0.33862 -0.33606 -0.33260 -0.32781 -0.32618 -0.32127 -0.31261 -0.31200 -0.30439 -0.30285 -0.28098 -0.27267 -0.26950 -0.24670 -0.24453 -0.24162 -0.24043 -0.22950 -0.22374 -0.21757 -0.20602 -0.19843 -0.07541 -0.07096 -0.07031 -0.04641 -0.03430 -0.02581 0.00431 0.01799 0.03366 0.06014 0.07499 0.08155 0.08401 0.09357 0.09786 0.10142 0.10540 0.10648 0.11374 0.11786 0.12003 0.12500 0.12619 0.13183 0.13504 0.14334 0.15014 0.15500 0.16006 0.16163 0.16477 0.16737 0.16955 0.17139 0.18182 0.18780 0.18951 0.19505 0.19854 0.20857 0.20910 0.21040 0.21461 0.22058 0.22471 0.22788 0.23319 0.24057 0.24319 0.24746 0.25327 0.25793 0.26155 0.26489 0.26924 0.27385 0.27831 0.28245 0.28671 0.28829 0.29316 0.29908 0.30207 0.30594 0.31199 0.31420 0.32256 0.32365 0.32750 0.33647 0.34333 0.34432 0.34747 0.35535 0.35896 0.36390 0.36767 0.36926 0.37140 0.37599 0.37875 0.38174 0.38328 0.38932 0.39195 0.40012 0.40502 0.40870 0.40919 0.41587 0.41920 0.42560 0.42917 0.43415 0.43970 0.44769 0.45412 0.46128 0.46514 0.46841 0.47176 0.47733 0.48245 0.48895 0.49433 0.50976 0.51503 0.51959 0.52983 0.54243 0.54385 0.54938 0.56523 0.57395 0.58191 0.59446 0.60741 0.61078 0.61872 0.63250 0.63741 0.64068 0.64344 0.66294 0.67241 0.67398 0.67996 0.69282 0.70239 0.70790 0.71995 0.72903 0.73337 0.74216 0.75069 0.78528 0.78944 0.80134 0.81571 0.81985 0.82810 0.84122 0.85582 0.86175 0.87409 0.88139 0.88532 0.90180 0.90650 0.91062 0.92189 0.93070 0.93657 0.95054 0.96084 0.96598 0.96973 0.97288 0.98377 0.99173 0.99430 1.01122 1.01759 1.02776 1.04818 1.04996 1.06113 1.07597 1.08044 1.09008 1.09433 1.11085 1.11563 1.12056 1.13487 1.14853 1.15367 1.17391 1.19315 1.21175 1.21986 1.25324 1.27493 1.28335 1.29571 1.31402 1.35210 1.37345 1.39874 1.40158 1.45490 1.48549 1.50425 1.52899 1.58476 1.69432 1.70551 1.71250 1.73092 1.78778 22.28015 22.29769 22.36557 22.46744 22.49715 22.50108 22.50945 22.54570 22.55442 22.57875 22.59425 22.60088 22.63050 22.63157 22.65614 22.66839 22.68011 22.68580 22.74622 22.79219 22.80323 31.49433 31.53899 41.42876 41.52205 41.54083 41.54910 41.56841 41.58244 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 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0.00773 0.00529 0.00954 -0.13152 -0.03448 -0.01791 0.00659 -0.07340 0.00414 0.00663 -0.00054 -0.00094 -0.00058 0.01923 -0.00407 0.00072 0.00051 0.00141 -0.00100 -0.00419 0.01333 0.00457 -0.00021 -0.00017 0.00647 0.00066 -0.00007 -0.00015 0.00224 -0.00010 0.00003 0.00006 0.00010 -0.00766 0.00052 -0.00034 -0.00080 0.00000 0.00000 -0.00004 -0.00002 -0.00002 -0.00033 0.00003 -0.00001 0.00003 0.00000 -0.00069 0.00005 0.00014 0.00026 -0.00019 0.00003 0.00003 0.00004 0.00001 0.00002 0.00000 0.00002 0.00001 0.00127 0.00054 -0.00006 0.00037 0.00036 0.00392 -0.00014 0.00346 0.00094 -0.00050 0.00020 -0.00818 -0.00203 0.00068 -0.00035 -0.00385 -0.00046 0.00055 -0.00017 -0.00028 0.00080 0.00074 0.00039 -0.00405 0.01140 0.01023 -0.01643 0.00379 -0.00142 0.00907 -0.00140 -0.00759 0.00477 -0.01397 -0.00354 -0.00051 0.01133 -0.00145 0.00995 0.00043 0.00062 0.00311 0.01202 -0.01139 -0.00811 0.04026 0.01245 -0.00058 0.03180 0.00304 0.01356 -0.00238 -0.01571 0.00045 0.00841 0.02107 0.00229 0.03392 -0.01516 -0.01195 0.05465 0.02011 -0.00835 0.04875 0.01615 -0.00498 -0.03225 0.13104 -0.04436 0.00015 -0.07307 -0.01437 -0.00218 0.00095 -0.00460 0.00045 -0.00001 0.00403 -0.00097 -0.00284 -0.00019 -0.00010 -0.00765 -0.02053 -0.00359 0.00057 0.00615 -0.02564 0.00623 -0.00210 0.05796 -0.00437 0.19038 -0.02557 -0.03883 0.00039 -0.14242 -0.12347 0.00949 -0.24601 -0.13759 -0.50372 -0.62874 0.05370 -0.00181 -0.06126 -0.01700 0.03115 0.02894 0.02550 -0.54780 -0.16660 -0.23527 -0.26859 0.83417 0.17118 -0.48774 0.47335 -0.36825 0.45692 0.74514 -0.09345 -1.24159 0.42595 0.38307 0.15667 -0.27551 -0.00693 -0.00539 -0.15016 -0.06281 -0.27097 0.08221 -0.48094 0.20307 0.14229 0.06473 -0.16706 0.07387 0.12090 0.09932 0.05144 0.04405 -0.25230 -0.26029 0.19321 0.41159 0.35348 -0.03179 -0.05249 -0.06356 0.01923 0.19043 0.26818 0.11894 -0.10594 0.28926 0.06478 -0.10792 -0.07742 -0.19558 0.05925 0.06233 0.05938 -0.02296 -0.03851 -0.06309 -0.00858 0.04044 0.00305 -0.00828 0.09621 -0.08973 0.10911 -0.22131 -0.06497 0.18531 -0.38260 0.09278 0.10766 -0.02172 -0.00879 -0.41158 -0.24402 -0.16554 -0.54787 -0.35155 -0.04224 -0.09175 0.07416 -0.11530 -0.03370 0.14628 -0.52275 0.02918 0.02140 -0.30201 0.09118 -0.00526 0.00433 -0.03638 -0.04036 -0.00217 -0.01028 -0.03690 -0.04190 -0.01243 0.00520 0.00960 0.11795 0.00893 0.01311 0.01400 -0.06579 -0.03469 0.04047 -0.00623 -0.05759 0.14155 0.02098 0.04401 0.00416 -0.22079 -0.40683 -0.26678 -0.27976 0.06167 0.06126 -0.97403 0.09979 0.04058 -0.27225 -0.31772 -0.38963 -0.59943 0.12149 0.12344 0.05606 0.23715 0.12803 -0.02263 0.12416 -0.11693 0.23539 -0.00004 -0.10293 -0.00163 -0.05671 0.01775 0.35084 0.01424 -1.44618 0.04004 -0.42511 0.03436 0.14721 1.52626 -0.86967 0.80257 -1.08853 -0.30242 -0.24520 -0.15547 0.26324 -0.43028 -0.09830 0.20424 0.06450 0.15854 -0.13940 0.05621 0.00681 -0.12481 0.02456 0.07162 -0.01789 -0.04243 0.30530 0.08844 0.03612 0.02471 -0.02516 -0.02163 -0.03328 0.00233 0.00254 0.00213 -0.08464 0.03081 -0.00568 -0.00384 -0.00864 0.00764 0.03132 -0.13986 -0.05052 0.00058 0.00117 -0.04753 -0.00482 -0.00106 0.00149 -0.02201 0.00131 -0.00102 -0.00041 -0.00042 0.02200 -0.00108 0.00448 0.01862 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -5.7616 2.2178 -1.2138 6.2919 -136.7264 -156.8261 -173.4486 0.1389 -2.0446 -0.0287 18.9407 -1.1591 -17.7816 0.1389 -2.0446 -0.0287 -116.2818 56.3788 40.5080 -91.7791 69.1504 -134.3186 18.0383 21.1117 24.8059 45.1919 -16969.4065 -4014.0116 -1148.9340 898.0960 -12.8460 1220.5182 434.4998 356.4850 512.3927 -3875.8626 -3516.7755 -867.4918 246.3616 44.3050 257.3466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2344999999997 AuxInfo=1/0/N:29,28,27,24,25,22,23,20,21,17,18,10,11,16,19,14,9,15,13,12,26,8,7,2,4,3,1,6,5/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,25.1,26.1,27.1,28.1/rA:51O1OO1O1OO1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s1s8s9;s3s7;s8;s2s4s11;s13;s14;s14;;s17s19;s18s19;s16;s16;s22;s23;s5s6s19;s24s25;s5;s28;s9;s10;s10;s11;s11;s7;s8;s17;s18;s20;s21;s22;s23;s24;s25;s2;s27;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2675360 0.0609277 0.0518873 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= 303 303 303 303 306 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 17377 LenP2D= 52227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.70D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 304 307 307 307 307 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1372.02467812228 -1371.89895323168 0.125724890601 -1372.42509114296 -0.526137911281 -1372.44524471039 -0.020153567427 -1372.61032677300 -0.165082062611 -1372.61933180120 -0.009005028201 -1372.62084804446 -0.001516243264 -1372.62107268539 -0.000224640929 -1372.62110069789 -0.000028012498 -1372.62106401929 0.000036678598 -1372.62107391866 -0.000009899364 -1372.62106764868 0.000006269979 -1372.62107524849 -0.000007599808 -1372.62107550796 -0.000000259474 -1372.62107551230 -0.000000004339 -1372.62107551264 -0.000000000337 -1372.62107551270 -0.000000000065 -1372.62107551271 -0.000000000009 -1372.62107551 18 1.367397095332e+03 -8.368156419421e+03 3.047637038563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 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. -2.26678587e+00 8.72533363e-01 -4.77565086e-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 49 50 51 8 8 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 1 1 0.025038449 0.025739006 -0.064442291 -0.018813945 0.022192440 0.002458824 0.042624653 -0.001041149 0.056783742 0.003768596 -0.062145541 -0.023409779 -0.008396010 0.011453996 -0.015473791 0.023979819 -0.041980691 0.051625319 -0.005590660 -0.002142938 0.004414493 0.000891178 -0.004299871 0.003135531 0.004691692 0.000370232 0.003097064 0.010834244 0.002181028 -0.005049511 0.006796150 0.011858619 0.004256471 -0.019476050 -0.023872531 0.067890109 -0.030110197 0.009142809 -0.057283845 -0.019388584 0.005035293 0.005940553 -0.006652696 0.049553084 0.016809869 0.007236981 0.005296086 0.002578933 -0.003142751 0.000519717 0.001291541 -0.001690139 0.009144466 -0.013617634 0.006048554 -0.004427824 0.003327097 0.003898724 -0.006478519 0.007729360 0.006021109 0.002043619 -0.007472182 0.007517696 -0.002412889 0.006417615 -0.003659568 0.010013643 -0.007698621 0.003672301 -0.008111470 0.004976345 -0.008536791 0.001114146 -0.004842319 -0.022835679 0.030484400 -0.035858507 -0.008338178 -0.008683051 -0.001274703 -0.000277621 -0.002535263 -0.009275248 0.005849282 0.002603390 0.008600519 -0.001771714 -0.006242124 -0.010399610 -0.000025770 0.000172972 0.005054870 -0.003962105 -0.005377068 0.002895255 -0.000768312 -0.001929472 -0.004132622 -0.003771247 -0.008481879 -0.000205718 -0.000363957 -0.000545191 0.004472478 -0.001855192 0.006105547 -0.008856538 -0.003899840 -0.000195659 0.003131584 0.000506804 -0.002778843 0.004225392 0.001149597 -0.000160268 -0.000534431 -0.000572307 -0.000745398 0.001487514 0.001087710 0.001235871 0.000374413 0.000096699 -0.000263826 0.000253680 0.000841419 -0.003658745 0.001531567 -0.003723743 0.000541533 -0.001802124 0.004116551 -0.002317541 0.000838185 -0.002612270 -0.002942735 -0.000215868 0.006628533 -0.003011563 0.001772638 0.002949573 -0.000011268 -0.000380345 0.005811551 -0.001991948 -0.002616013 -0.001255938 0.003976382 -0.003629332 -0.000566602 -0.001993014 0.001100069 0.067890109 0.016107340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1372.64722419785 -1372.64726187405 -0.000037676203 -1372.64726143376 0.000000440294 -1372.64726207184 -0.000000638078 -1372.64726213773 -0.000000065897 -1372.64726215560 -0.000000017862 -1372.64726215673 -0.000000001132 -1372.64726215681 -0.000000000081 -1372.64726215685 -0.000000000035 -1372.64726216 9 1.366114896834e+03 -8.320617958396e+03 3.024579246992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V -18.843846 -18.803665 -18.790983 -18.751208 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22.673010 22.735453 22.767172 22.784335 31.506512 31.543179 41.420106 41.506124 41.528725 41.548656 41.567548 41.573159 29.115812 29.116924 29.115856 29.117602 29.117228 29.117217 22.044242 22.043270 15.958252 15.957009 15.956294 15.956853 15.957743 15.956848 15.959727 15.955869 15.953788 15.956850 15.954341 15.956093 15.955705 15.955681 15.954426 15.953457 15.954252 15.954390 15.954257 15.954034 15.956885 2.511917 2.476169 2.826084 2.373009 2.518148 2.804371 2.161523 2.054482 1.505987 1.570913 1.512956 1.616241 1.636553 1.615703 1.634139 1.624175 1.646608 1.682065 1.719922 1.695464 1.687761 1.456223 1.506388 1.552108 1.585917 1.608522 1.327593 1.460057 1.378218 1.611472 1.440227 1.330202 1.667211 1.687209 1.619701 1.514511 1.437175 1.452769 1.448472 1.428140 1.420443 1.516746 1.324260 1.353407 1.638893 1.728292 1.719620 1.665103 1.555889 1.715894 1.848665 1.614305 1.389097 1.453863 1.420346 1.489330 1.223400 1.340226 1.506081 1.393265 1.635404 1.517113 2.122054 1.393140 1.924457 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57.401050 57.401664 57.388226 57.385850 57.378257 57.390294 57.391651 57.396475 57.399317 57.381350 57.382022 80.072505 80.071871 105.854600 105.842025 105.848856 105.845100 105.842293 105.840279 1.366114896834D+03 PT12363.600S Wed Nov 8 19:22:24 2017 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13241 0.85927 0.96909 0.83897 1.25147 1.10100 1.07046 0.37863 0.36990 0.24072 1.13232 0.85941 0.95245 0.87510 1.00705 1.21473 1.24299 0.20877 0.42444 0.48619 1.13237 0.85933 0.95944 0.85690 1.09920 1.21530 1.11497 0.31640 0.43678 0.30439 1.13241 0.85927 0.96774 0.83806 1.28944 1.08492 1.05045 0.45122 0.21387 0.36039 1.13232 0.85934 0.94452 0.88820 1.05285 1.24179 1.15187 0.24359 0.44881 0.32345 1.13242 0.85925 0.96953 0.83745 1.22826 1.04612 1.14324 0.37387 0.31319 0.33110 1.15919 0.83108 0.82350 0.73564 1.07354 1.00466 1.02564 0.35407 0.20806 0.20288 1.15917 0.83104 0.82215 0.78213 0.98898 1.08424 1.03638 0.17698 0.34577 0.25211 1.17433 0.81401 0.72579 0.63292 0.83956 0.81708 0.94290 0.05546 0.03291 0.18271 1.17424 0.81422 0.71852 0.65275 0.87960 0.89019 0.90709 0.10795 0.17668 0.15163 1.17420 0.81419 0.72416 0.65319 0.85867 0.92123 0.92114 0.06830 0.17414 0.18616 1.17450 0.81396 0.78732 0.26024 0.88967 0.78203 0.82940 0.07107 0.13860 0.06852 1.17447 0.81394 0.79301 0.22686 0.84193 0.85798 0.81865 0.10104 0.10306 0.07842 1.17441 0.81404 0.76970 0.29748 0.81813 0.83323 0.91975 -0.07062 0.06444 -0.11034 1.17464 0.81393 0.81565 0.20729 0.86749 0.84249 0.74183 0.08033 0.08436 0.15721 1.17431 0.81386 0.75420 0.44826 0.89138 0.89973 0.83819 -0.09932 -0.09694 0.09685 1.17430 0.81406 0.74653 0.55504 0.92064 0.83424 0.89110 0.16194 0.18672 0.17771 1.17431 0.81403 0.74905 0.54823 0.90531 0.84514 0.89524 0.02696 0.21944 0.15911 1.17427 0.81389 0.75186 0.45120 0.88222 0.85396 0.90464 -0.02033 0.07432 -0.12367 1.17437 0.81398 0.75395 0.54891 0.90630 0.82065 0.89316 0.07862 0.20497 0.15426 1.17438 0.81391 0.75262 0.58182 0.91986 0.80153 0.89597 0.08328 0.15272 0.17210 1.17437 0.81398 0.75482 0.55224 0.91686 0.90418 0.79904 0.19726 0.05769 0.20129 1.17435 0.81394 0.75235 0.56460 0.88906 0.94020 0.80008 0.05847 0.20143 0.20413 1.17438 0.81412 0.75623 0.51398 0.88799 0.92821 0.80685 0.00681 0.14484 0.19356 1.17438 0.81411 0.75589 0.51112 0.91040 0.90429 0.80789 0.17182 -0.01245 0.20923 1.17451 0.81379 0.80454 0.19896 0.90519 0.79586 0.79393 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0.81415 0.75556 0.52953 0.85877 0.89591 0.85200 0.04431 0.14205 0.15793 1.17441 0.81412 0.75528 0.52683 0.87722 0.87466 0.85342 0.17518 0.03143 0.16605 1.17462 0.81382 0.80315 0.24672 0.88049 0.79335 0.77413 0.07788 0.14193 0.11733 1.17444 0.81415 0.75933 0.52587 0.86877 0.89032 0.83520 0.12984 0.13721 0.08958 1.17444 0.81420 0.75064 0.60214 0.68980 0.92931 0.95384 0.03740 0.14155 0.16343 1.17423 0.81440 0.72809 0.67300 0.89207 0.90761 0.91700 0.16683 0.18704 0.20617 0.50929 0.20857 0.50739 0.23267 0.51020 0.23999 0.50298 0.23407 0.50562 0.22874 0.47617 0.15790 0.46328 0.16345 0.51364 0.23798 0.50635 0.18988 0.51056 0.22125 0.51197 0.21962 0.50949 0.21380 0.51453 0.23668 0.51528 0.25058 0.51555 0.25311 0.47045 0.14396 0.51529 0.25074 0.51634 0.26430 0.51013 0.25670 0.50746 0.27849 0.50877 0.26551 0.50827 0.24036 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 49 50 51 O O 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 H H -0.248185 -0.395356 -0.355538 -0.281485 -0.290152 -0.267155 -0.415231 -0.450197 -0.237122 -0.458596 -0.496852 0.174017 0.220412 0.475768 0.229662 0.256168 -0.449337 -0.344733 0.243857 -0.334930 -0.339034 -0.342023 -0.352035 -0.224637 -0.248597 0.176566 -0.224704 -0.256757 -0.666424 0.282138 0.259945 0.249807 0.262948 0.265641 0.365936 0.373270 0.248383 0.303773 0.268184 0.268411 0.276709 0.248788 0.234138 0.231336 0.385594 0.233973 0.219354 0.233161 0.214047 0.225725 0.251369 0.00000 -2.60292827e+00 8.32565509e-01 -2.52116639e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6160 2.1162 -0.6408 6.9757 -129.2345 -159.0709 -173.2462 0.4751 -3.2281 1.0294 24.6160 -5.2204 -19.3957 0.4751 -3.2281 1.0294 -83.5076 64.8042 61.6172 -105.0279 48.9077 -133.1075 7.7553 9.1578 33.9150 50.8537 -16657.6163 -4184.7089 -1186.1110 930.6599 81.7309 1288.7561 446.8512 370.7483 513.7017 -3892.0678 -3495.9852 -878.1688 235.2230 40.8196 318.7127 0 -1372.6472622 8.073E-9 6.084E-5 18.3014111,-3.8812157,-14.4201953,0.3532052,-2.4000221,0.7653052 C01 [X(C21H22N2O6)] -2.6029283 0.8325655 -0.2521166 @ -0.000034144 0.000026581 -0.000058249 -0.000081148 -0.000017158 0.000133365 0.000033217 0.000009564 -0.000061042 -0.000004763 -0.000120801 0.000123713 0.000042850 0.000018026 -0.000033446 0.000051219 0.000047029 0.000042231 0.000036352 -0.000047036 -0.000085027 -0.000034590 -0.000005287 0.000083512 0.000042805 -0.000020221 0.000063298 0.000028143 -0.000004860 0.000047933 -0.000074002 -0.000093779 0.000125607 -0.000010468 0.000039515 0.000000299 -0.000037421 0.000113550 0.000176704 -0.000011512 0.000015408 0.000002042 0.000115162 0.000223100 -0.000487571 0.000037078 -0.000012414 -0.000033375 -0.000030576 0.000004285 0.000013459 -0.000009677 0.000031357 -0.000051284 0.000061220 0.000015736 0.000022183 0.000015745 -0.000005609 0.000016028 0.000024151 0.000025247 -0.000026102 0.000033804 0.000007988 0.000041532 0.000002681 0.000005983 -0.000030375 -0.000007240 -0.000028878 0.000041532 -0.000043679 0.000010422 -0.000027441 -0.000025417 -0.000157278 -0.000078763 -0.000011956 -0.000039211 0.000005160 -0.000027279 0.000039095 0.000032204 -0.000010211 -0.000014557 0.000008100 -0.000019700 0.000033711 -0.000030525 -0.000013543 0.000002617 -0.000017661 -0.000017438 -0.000019348 -0.000009059 0.000063053 0.000030330 0.000015958 -0.000020389 -0.000040712 -0.000014636 -0.000013588 0.000016398 0.000031420 0.000007471 -0.000031586 -0.000072356 -0.000007112 -0.000000292 0.000004808 0.000005233 -0.000019565 0.000011802 0.000007115 0.000002448 0.000002929 -0.000006027 -0.000009343 0.000005154 0.000000260 0.000004489 -0.000002028 -0.000014212 -0.000018948 0.000016418 0.000003889 -0.000005573 0.000016990 -0.000011256 -0.000006548 0.000004844 0.000000159 -0.000005517 0.000012121 -0.000009599 -0.000008690 0.000015971 -0.000023889 0.000011610 -0.000002619 -0.000022271 -0.000012899 0.000016108 0.000024979 0.000002111 -0.000008429 -0.000005610 0.000001823 -0.000007557 0.000002133 0.000007685 0.000004121 376.2344999999997 AuxInfo=1/0/N:29,28,27,24,25,22,23,20,21,17,18,10,11,16,19,14,9,15,13,12,26,8,7,2,4,3,1,6,5/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,25.1,26.1,27.1,28.1/rA:51O1OO1O1OO1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s1s8s9;s3s7;s8;s2s4s11;s13;s14;s14;;s17s19;s18s19;s16;s16;s22;s23;s5s6s19;s24s25;s5;s28;s9;s10;s10;s11;s11;s7;s8;s17;s18;s20;s21;s22;s23;s24;s25;s2;s27;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000201712 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H22N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.2344999999997 0 1 AuxInfo=1/0/N:29,28,27,24,25,22,23,20,21,17,18,10,11,16,19,14,9,15,13,12,26,8,7,2,4,3,1,6,5/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,25.1,26.1,27.1,28.1/rA:51O1OO1O1OO1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s1s8s9;s3s7;s8;s2s4s11;s13;s14;s14;;s17s19;s18s19;s16;s16;s22;s23;s5s6s19;s24s25;s5;s28;s9;s10;s10;s11;s11;s7;s8;s17;s18;s20;s21;s22;s23;s24;s25;s2;s27;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18245.inp" -scrdir="/scratch/" chk=000201712-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 000201712 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 16 16 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 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 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 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| 0.000536 0.000080 0.097093 0.023323 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.676372e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2557.2765388760 334 784 334 105 105 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 51 51 51 1.00e+00 60 F C21H22N2O6 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 0 0 0 376.2344999999997 AuxInfo=1/0/N:29,28,27,24,25,22,23,20,21,17,18,10,11,16,19,14,9,15,13,12,26,8,7,2,4,3,1,6,5/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,25.1,26.1,27.1,28.1/rA:51O1OO1O1OO1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s1s8s9;s3s7;s8;s2s4s11;s13;s14;s14;;s17s19;s18s19;s16;s16;s22;s23;s5s6s19;s24s25;s5;s28;s9;s10;s10;s11;s11;s7;s8;s17;s18;s20;s21;s22;s23;s24;s25;s2;s27;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2675360 0.0609277 0.0518873 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= 23871 NPrTT= 122940 LenC2= 17377 LenP2D= 52227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.70D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 304 304 307 307 307 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1372.05078620686 -1371.77711098643 0.273675220432 -1372.40710878228 -0.629997795851 -1372.46488510115 -0.057776318869 -1372.63005608839 -0.165170987244 -1372.64315016266 -0.013094074266 -1372.64675708913 -0.003606926471 -1372.64711007350 -0.000352984368 -1372.64715975730 -0.000049683807 -1372.64716547203 -0.000005714729 -1372.64727875476 -0.000113282725 -1372.64728798512 -0.000009230362 -1372.64728107331 0.000006911811 -1372.64728899102 -0.000007917706 -1372.64728933363 -0.000000342617 -1372.64728933623 -0.000000002596 -1372.64728933638 -0.000000000155 -1372.64728933653 -0.000000000148 -1372.64728933650 0.000000000034 -1372.64728934 19 1.366114758287e+03 -8.320618076468e+03 3.024579489968e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357880 IEndB= 357880 NGot= 939524096 MDV= 939294747 LenX= 939294747 LenY= 939182750 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523248 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= 590000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.40D-14 1.00D-09 XBig12= 7.18D+02 1.86D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.40D-14 1.00D-09 XBig12= 1.99D+02 2.54D+00. 153 vectors produced by pass 2 Test12= 2.40D-14 1.00D-09 XBig12= 6.03D-01 7.51D-02. 153 vectors produced by pass 3 Test12= 2.40D-14 1.00D-09 XBig12= 3.40D-04 1.13D-03. 118 vectors produced by pass 4 Test12= 2.40D-14 1.00D-09 XBig12= 6.21D-08 2.10D-05. 12 vectors produced by pass 5 Test12= 2.40D-14 1.00D-09 XBig12= 8.10D-12 3.34D-07. 3 vectors produced by pass 6 Test12= 2.40D-14 1.00D-09 XBig12= 3.03D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 745 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.920 4.733 280.971 -14.247 -17.706 173.065 598.716 47.412 556.138 -48.307 -89.754 359.958 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8160.100S Wed Nov 8 19:56:41 2017 -18.84384 -18.80366 -18.79098 -18.75121 -18.74709 -18.74412 -14.04143 -14.03438 -10.07423 -10.01878 -10.01484 -10.00992 -9.96818 -9.95681 -9.94664 -9.94623 -9.93388 -9.92615 -9.92472 -9.92351 -9.92185 -9.91973 -9.91787 -9.91432 -9.90821 -9.90771 -9.90678 -9.89968 -9.88545 -1.05301 -0.99029 -0.97106 -0.96495 -0.95514 -0.91320 -0.86431 -0.85938 -0.79231 -0.77579 -0.75663 -0.71484 -0.70245 -0.69038 -0.68736 -0.67766 -0.67544 -0.62543 -0.60329 -0.58665 -0.56994 -0.56257 -0.55990 -0.54910 -0.54523 -0.51703 -0.49932 -0.49464 -0.49009 -0.48270 -0.46638 -0.46262 -0.45585 -0.44540 -0.44052 -0.43792 -0.41565 -0.41400 -0.40338 -0.39985 -0.39492 -0.39367 -0.38769 -0.38686 -0.38172 -0.37881 -0.37627 -0.37413 -0.37293 -0.36568 -0.36115 -0.35275 -0.35069 -0.34214 -0.33768 -0.33595 -0.33227 -0.32568 -0.32345 -0.31821 -0.31425 -0.31296 -0.30853 -0.30254 -0.28128 -0.27262 -0.26852 -0.24869 -0.24313 -0.24262 -0.23922 -0.22759 -0.22720 -0.21627 -0.20658 -0.19837 -0.08795 -0.08623 -0.07829 -0.05136 -0.03673 -0.03321 -0.00083 0.01041 0.02702 0.05955 0.06332 0.07461 0.08422 0.09488 0.09849 0.10046 0.10333 0.10640 0.11080 0.11318 0.11706 0.11996 0.12350 0.12796 0.13154 0.13972 0.14783 0.15488 0.15766 0.15979 0.16279 0.16644 0.16753 0.17146 0.17225 0.17790 0.18165 0.18896 0.19156 0.19836 0.20336 0.20859 0.20944 0.21518 0.21917 0.22445 0.22705 0.23415 0.23882 0.24257 0.24729 0.25692 0.25788 0.26412 0.26658 0.26856 0.27143 0.27637 0.28000 0.28406 0.28947 0.29272 0.29590 0.30090 0.30925 0.31258 0.31827 0.31976 0.32545 0.33572 0.33711 0.34271 0.34459 0.34912 0.35165 0.35443 0.35958 0.36369 0.36682 0.36893 0.37038 0.37257 0.37845 0.38378 0.38581 0.38942 0.39599 0.39779 0.40242 0.40553 0.41051 0.41506 0.42224 0.42461 0.43305 0.43756 0.44473 0.44679 0.45057 0.45883 0.46409 0.46872 0.47332 0.47926 0.48541 0.49284 0.50433 0.50822 0.51271 0.51685 0.51925 0.54336 0.54611 0.55610 0.57978 0.58223 0.59673 0.59841 0.61305 0.61691 0.62376 0.62934 0.63929 0.64917 0.66506 0.66717 0.67097 0.68147 0.69088 0.70543 0.71415 0.71531 0.73111 0.73441 0.74535 0.77797 0.78034 0.79450 0.80998 0.82292 0.82540 0.83287 0.85190 0.86460 0.86949 0.88716 0.89001 0.90519 0.90651 0.91411 0.91806 0.92840 0.93751 0.94247 0.95025 0.96157 0.96569 0.97020 0.97763 0.98686 0.99052 1.00208 1.00929 1.02728 1.04754 1.05168 1.05642 1.07451 1.07672 1.09081 1.09267 1.09741 1.11351 1.11750 1.12453 1.14569 1.15660 1.18324 1.19785 1.21798 1.22289 1.25560 1.27609 1.28621 1.29378 1.31892 1.34115 1.36434 1.39373 1.40485 1.45229 1.48116 1.49838 1.53481 1.57454 1.68982 1.69122 1.70955 1.74363 1.77031 22.27165 22.29337 22.34918 22.46125 22.48614 22.49832 22.50098 22.53868 22.54894 22.57853 22.58595 22.59429 22.62095 22.62205 22.64956 22.66088 22.67039 22.67300 22.73546 22.76717 22.78434 31.50651 31.54317 41.42011 41.50613 41.52873 41.54867 41.56755 41.57316 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 49 50 51 O O 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 H H -0.248219 -0.395390 -0.355502 -0.281547 -0.290118 -0.267165 -0.415321 -0.450042 -0.237045 -0.458627 -0.496907 0.174009 0.220511 0.475674 0.229800 0.256177 -0.449221 -0.344957 0.244010 -0.335006 -0.339062 -0.342014 -0.352175 -0.224635 -0.248631 0.176493 -0.224680 -0.256721 -0.666461 0.282097 0.259947 0.249804 0.262948 0.265667 0.365928 0.373295 0.248403 0.303837 0.268217 0.268408 0.276692 0.248838 0.234145 0.231356 0.385571 0.233969 0.219356 0.233137 0.214051 0.225724 0.251383 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 28 29 O O 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 -0.248219 -0.009820 -0.355502 -0.281547 -0.290118 -0.267165 -0.049393 -0.076747 0.045052 0.051124 0.031708 0.174009 0.220511 0.475674 0.229800 0.256177 -0.200817 -0.041120 0.244010 -0.066789 -0.070654 -0.065321 -0.103337 0.009509 -0.017275 0.176493 0.009289 0.195771 0.024697 0.00000 -2.68703975e+00 -5.37822263e-01 1.52583003e-01 4.00919535e+02 4.73288966e+00 2.80970825e+02 -1.42467885e+01 -1.77058101e+01 1.73064917e+02 -4.7811 -0.0013 -0.0006 0.0001 2.2537 4.7209 15.5150 20.4097 23.5196 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4813 20.4044 23.4989 27.8204 38.7118 45.7140 56.2484 61.9322 75.7554 78.3395 92.6012 95.0035 113.9056 120.9326 142.0600 150.3953 163.2665 185.1431 189.2040 223.2134 242.1234 249.2033 285.7561 294.7846 305.8742 315.1070 327.2501 374.4319 393.8972 400.3374 408.1088 414.2541 441.7221 451.3740 463.8212 480.9836 484.0596 513.1838 523.9732 589.2947 614.6488 622.6022 631.1503 644.6887 660.5259 678.9545 682.3770 683.3387 695.9762 722.1738 738.9850 761.2925 772.8026 781.9611 797.0546 814.0202 821.3200 832.0902 845.5603 849.0628 862.4849 876.4116 879.8634 917.0115 941.4784 947.9626 959.1117 988.9684 989.4812 992.2539 998.1673 1005.3604 1009.5891 1012.0932 1026.0206 1049.0028 1057.5998 1060.7798 1078.9299 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