Gaussian 09 GINC-KIMIK2030 CBGUSER 000132846 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 384.21051919999974 0 1 AuxInfo=1/0/N:23,19,20,12,16,17,11,13,21,22,26,15,18,14,24,25,9,10,28,27,4,5,6,1,2,3,8,7/E:(2,3)(5,6)(9,10)(15,16)(19,20)(21,22,23,24,25,26)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:47FFFFFFONCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s9;s11;s8s12;s10;s7;s14;s14;s15;s16;s17;s18;s18;s19s20;s21;s22;s24s25;s1s2s3s25;s4s5s6s24;s9;s10;s11;s11;s12;s12;s13;s13;s8;s15;s15;s16;s17;s19;s20;s21;s22;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12724.inp" -scrdir="/scratch/" chk=000132846.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000132846 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 19 19 19 19 19 19 16 14 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 27 27 27 28 28 28 9 15 10 13 37 10 11 29 14 30 12 31 32 13 33 34 35 36 16 17 18 38 39 19 40 20 41 21 22 23 42 23 43 24 44 25 45 46 26 28 26 27 47 1.366 1.3659 1.3648 1.366 1.3658 1.3648 1.4282 1.4183 1.4744 1.4642 1.0203 1.5446 1.5304 1.0984 1.522 1.0999 1.5278 1.0905 1.0995 1.5264 1.0961 1.097 1.0969 1.0955 1.3924 1.3925 1.5005 1.0971 1.0916 1.3949 1.0864 1.3949 1.0865 1.3905 1.3906 1.395 1.0861 1.3948 1.0861 1.3949 1.087 1.3948 1.0868 1.0861 1.3948 1.4915 1.3949 1.4915 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 9 10 10 13 7 7 7 10 10 11 8 8 8 9 9 14 9 9 9 12 12 31 11 11 11 13 13 33 8 8 8 12 12 35 10 10 16 7 7 7 18 18 38 14 14 19 14 14 20 15 15 21 16 16 23 17 17 23 18 18 24 18 18 25 19 19 20 21 21 26 22 22 26 24 24 25 1 1 1 2 2 3 4 4 4 5 5 6 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 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 27 27 27 28 28 28 28 28 28 15 13 37 37 10 11 29 11 29 29 9 14 30 14 30 30 12 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 16 17 17 18 38 39 38 39 39 19 40 40 20 41 41 21 22 22 23 42 42 23 43 43 24 44 44 25 45 45 20 46 46 26 28 28 26 27 27 25 47 47 2 3 25 3 25 25 5 6 24 6 24 24 111.2388 111.6962 109.304 108.7049 110.2825 108.9202 108.3989 110.749 109.0773 109.3722 111.4307 112.4608 106.5348 111.3649 108.0435 106.6707 110.807 115.7691 107.4592 110.5503 107.5245 104.1645 111.2773 109.5135 109.8102 109.4174 109.8638 106.8546 111.9439 109.9518 108.7378 110.1493 109.054 106.8563 119.8385 119.826 120.3354 109.0496 110.3872 113.3892 110.2277 105.8018 107.878 119.8376 121.7497 118.4075 119.834 120.8733 119.2925 119.6797 119.6847 120.6356 119.9958 120.0227 119.9811 119.9993 120.0067 119.9939 119.6828 119.9039 120.4129 119.6788 119.8294 120.4916 119.9978 119.9937 120.0084 119.9949 119.9831 120.022 120.0003 119.992 120.0077 120.0076 119.9966 119.9958 105.1095 105.5525 113.6256 105.5579 113.5973 112.6225 105.1067 105.5623 113.6179 105.5682 113.5932 112.6191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D121 D122 D123 D124 D125 D126 15 15 15 9 9 9 13 13 13 37 37 37 10 10 10 37 37 37 7 7 7 11 11 11 29 29 29 7 7 7 10 10 10 29 29 29 8 8 9 9 30 30 9 9 9 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 10 10 17 17 10 10 16 16 7 7 38 38 39 39 14 14 40 40 14 14 41 41 15 15 22 22 15 15 21 21 16 16 42 42 17 17 43 43 18 18 44 44 18 18 45 45 21 21 28 28 21 21 21 26 26 26 22 22 27 27 22 22 22 26 26 26 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 9 9 9 15 15 15 10 10 10 10 10 10 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 28 28 26 26 26 26 27 27 27 27 27 27 10 11 29 18 38 39 9 14 30 9 14 30 12 35 36 12 35 36 8 14 30 8 14 30 8 14 30 12 31 32 12 31 32 12 31 32 16 17 16 17 16 17 13 33 34 13 33 34 13 33 34 8 35 36 8 35 36 8 35 36 19 40 19 40 20 41 20 41 21 22 21 22 21 22 23 42 23 42 23 43 23 43 24 44 24 44 25 45 25 45 20 46 20 46 19 46 19 46 26 28 26 28 26 27 26 27 25 47 25 47 4 5 6 4 5 6 24 47 24 47 1 2 3 1 2 3 -178.269 59.9993 -58.9186 179.999 58.7636 -62.4057 -57.7208 176.4224 59.9005 -178.0566 56.0865 -60.4353 57.8808 -64.8943 178.433 178.5668 55.7917 -60.881 -65.6156 60.8445 177.6783 55.0262 -178.5137 -61.6799 175.4467 -58.0933 58.7406 69.0688 -57.8323 -173.725 -52.379 -179.2801 64.8272 -172.6237 60.4752 -55.4175 35.8826 -144.1103 -90.0098 89.9973 152.3232 -27.6697 52.525 173.6237 -69.3359 -177.7473 -56.6486 60.3918 -64.6413 56.4574 173.4978 -55.2545 67.4083 -175.6227 -176.4095 -53.7467 63.2223 66.5752 -170.762 -53.793 -179.9861 0.8632 0.0067 -179.144 179.9996 -0.1684 0.0067 179.8388 90.0007 -89.9866 -148.6668 31.3459 -32.2883 147.7244 -0.0189 -179.7917 179.16 -0.6128 -0.008 179.9326 -179.8427 0.0979 -179.9762 -0.2143 0.0109 179.7728 179.981 0.1401 -0.0061 -179.8471 0.0176 -179.917 179.7905 -0.1441 -0.0042 179.9304 -179.9448 -0.0102 0.0017 -179.9802 -179.7589 0.2591 -0.0114 179.9928 179.8285 -0.1674 -0.0191 -179.9998 179.9628 -0.0178 0.0057 120.0958 -119.9544 -179.9763 -59.8861 60.0637 0.024 -179.9954 -179.9802 0.0005 -0.0064 120.0964 -119.9619 179.9977 -59.8995 60.0423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 282 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= 21321 NPrTT= 110391 LenC2= 17243 LenP2D= 52574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.98D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 62 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00040 0.00149 0.00363 0.00510 0.00676 0.00706 0.00825 0.01046 0.01231 0.01433 0.01617 0.01679 0.01819 0.01968 0.02093 0.02122 0.02147 0.02156 0.02161 0.02176 0.02177 0.02198 0.02319 0.02392 0.02503 0.02591 0.02660 0.02874 0.03111 0.04453 0.04469 0.04760 0.04990 0.05264 0.05519 0.05937 0.06139 0.06638 0.07090 0.07320 0.07558 0.07855 0.07888 0.08198 0.08807 0.09124 0.09901 0.10343 0.10556 0.11101 0.11610 0.12155 0.12611 0.13060 0.14337 0.15303 0.15512 0.15713 0.15902 0.15937 0.15999 0.16003 0.16049 0.16083 0.17876 0.19660 0.21133 0.21637 0.21999 0.22202 0.23044 0.23494 0.23526 0.23794 0.23979 0.24256 0.24659 0.24899 0.25195 0.25652 0.26183 0.26467 0.27438 0.27903 0.28332 0.29052 0.29188 0.29802 0.30687 0.31707 0.32612 0.33541 0.33652 0.33811 0.33903 0.33980 0.34038 0.34100 0.34131 0.34184 0.34369 0.34758 0.34775 0.35036 0.35155 0.35207 0.35262 0.35277 0.35309 0.35325 0.35473 0.36220 0.40248 0.41370 0.42314 0.42533 0.42703 0.43464 0.43757 0.45553 0.45844 0.46064 0.46446 0.46678 0.46778 0.47038 0.47425 0.48012 0.48736 0.49846 0.50852 0.51926 0.52214 0.73176 RFO step: Lambda=-1.07635106D-08. 1 2 3 0.00114669 0.00000127 0.00000000 0.00000118 0.00000004 0.00000004 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 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.67493 2.69248 2.67416 2.68132 2.69336 2.66669 2.78840 2.74878 2.79000 2.79178 1.94089 2.94685 2.92336 2.10461 2.88337 2.12499 2.91999 2.09128 2.09733 2.91530 2.09021 2.08839 2.11995 2.08819 2.67923 2.67747 2.87155 2.10748 2.10176 2.66930 2.06926 2.67136 2.07504 2.66940 2.66990 2.67335 2.07033 2.67235 2.07116 2.67034 2.07135 2.66900 2.06396 2.07083 2.66442 2.83985 2.66579 2.84199 2.06590 1.98600 2.00093 1.95141 1.98044 1.89268 1.94672 1.89212 1.92710 1.88042 1.92308 1.91695 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0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 -0.00001 -0.00001 0.00003 0.00008 0.00009 0.00011 0.00004 0.00006 0.00008 0.00006 0.00002 0.00007 0.00003 -0.00133 -0.00151 -0.00132 -0.00134 -0.00152 -0.00133 0.00021 -0.00006 -0.00014 0.00003 -0.00003 0.00003 -0.00004 -0.00002 -0.00010 -0.00007 -0.00003 0.00007 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00000 0.00005 0.00006 0.00014 0.00010 -0.00006 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00011 0.00001 -0.00011 0.00000 -0.00002 0.00004 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00005 -0.00004 -0.00001 -0.00003 0.00003 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0.00053 0.00054 0.00057 0.00056 0.00058 0.00003 0.00006 -0.00006 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00015 0.00009 0.00013 0.00007 -0.00011 -0.00005 -0.00009 -0.00002 -0.00002 0.00001 -0.00005 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 -0.00008 -0.00001 -0.00002 0.00005 -0.00001 -0.00018 -0.00007 -0.00025 -0.00001 -0.00014 -0.00008 -0.00021 0.00068 0.00071 0.00074 0.00075 0.00078 0.00081 0.00006 0.00019 0.00022 0.00035 -0.00305 -0.00325 -0.00299 -0.00321 -0.00342 -0.00315 2.67514 2.69242 2.67402 2.68135 2.69333 2.66672 2.78836 2.74876 2.78990 2.79171 1.94086 2.94692 2.92334 2.10461 2.88338 2.12500 2.92001 2.09129 2.09733 2.91531 2.09022 2.08839 2.11997 2.08819 2.67922 2.67748 2.87155 2.10749 2.10176 2.66931 2.06926 2.67135 2.07505 2.66942 2.66991 2.67334 2.07033 2.67236 2.07116 2.67035 2.07135 2.66901 2.06397 2.07083 2.66442 2.83984 2.66575 2.84201 2.06590 1.98605 2.00099 1.95155 1.98054 1.89262 1.94674 1.89212 1.92713 1.88041 1.92309 1.91696 1.94278 1.94797 1.96391 1.80828 1.87984 1.93564 1.92832 1.88645 1.93853 1.91431 1.85826 1.91690 1.92686 1.91162 1.91826 1.89842 1.89136 1.91325 1.96284 1.89469 1.89241 1.92413 1.87631 2.11213 2.09497 2.07594 1.89722 1.92293 1.94451 1.91480 1.91114 1.87315 2.10305 2.06827 2.11186 2.10649 2.08795 2.08871 2.09389 2.10662 2.08264 2.09853 2.08960 2.09502 2.09479 2.09293 2.09543 2.09762 2.09908 2.08646 2.09264 2.06826 2.12227 2.08753 2.09792 2.09772 2.10997 2.07667 2.09619 2.11518 2.08523 2.08201 2.06828 2.10568 2.10923 1.84459 1.86299 1.96899 1.84653 1.96360 1.96746 1.83967 1.86478 1.96181 1.85151 1.96316 1.97333 -2.84184 1.31556 -0.80485 2.92149 0.82279 -1.25420 -1.00690 3.08941 0.98841 2.99024 0.80337 -1.29763 1.03888 -1.06771 -3.14159 -2.97239 1.20420 -0.86967 -1.20114 0.97357 2.99901 0.93662 3.11133 -1.14642 3.03753 -1.07094 0.95450 1.15429 -1.00305 -3.02988 -0.95142 -3.10876 1.14760 -3.02655 1.09929 -0.92754 0.61228 -2.54796 -1.54816 1.57479 2.75299 -0.40725 0.97907 3.09709 -1.10480 3.13055 -1.03461 1.04668 -1.10329 1.01473 3.09602 -0.99182 1.15695 -3.07655 -3.11500 -0.96622 1.08346 1.10010 -3.03431 -0.98462 3.11852 -0.02619 -0.00463 3.13384 -3.11410 0.03619 0.00924 -3.12366 2.93399 -0.21638 -1.24546 1.88736 0.80605 -2.34432 -0.00232 -3.13572 -3.14072 0.00907 -0.00689 -3.13918 3.12601 -0.00628 3.12233 -0.02582 -0.01061 3.12443 -3.12816 0.00706 0.00471 3.13994 0.00474 -3.13951 3.13811 -0.00614 -0.00017 -3.13910 3.13210 -0.00683 0.00960 -3.10320 -3.12549 0.04490 0.00237 -3.09684 -3.13265 0.05133 -0.00249 3.13795 3.10999 -0.03276 -0.71122 1.36201 -2.82439 2.45894 -1.75103 0.34576 -0.00349 3.13927 3.09579 -0.04463 -0.57414 1.51083 -2.68596 2.60903 -1.58918 0.49721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.008574 0.001147 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.352029e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 27 27 27 28 28 28 9 15 10 13 37 10 11 29 14 30 12 31 32 13 33 34 35 36 16 17 18 38 39 19 40 20 41 21 22 23 42 23 43 24 44 25 45 46 26 28 26 27 47 1.4155 1.4248 1.4151 1.4189 1.4253 1.4112 1.4756 1.4546 1.4764 1.4773 1.0271 1.5594 1.547 1.1137 1.5258 1.1245 1.5452 1.1067 1.1099 1.5427 1.1061 1.1051 1.1218 1.105 1.4178 1.4169 1.5196 1.1152 1.1122 1.4125 1.095 1.4136 1.0981 1.4126 1.4129 1.4147 1.0956 1.4141 1.096 1.4131 1.0961 1.4124 1.0922 1.0958 1.41 1.5028 1.4107 1.5039 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 9 10 10 13 7 7 7 10 10 11 8 8 8 9 9 14 9 9 9 12 12 31 11 11 11 13 13 33 8 8 8 12 12 35 10 10 16 7 7 7 18 18 38 14 14 19 14 14 20 15 15 21 16 16 23 17 17 23 18 18 24 18 18 25 19 19 20 21 21 26 22 22 26 24 24 25 1 1 1 2 2 3 4 4 4 5 5 6 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 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 27 27 27 28 28 28 28 28 28 15 13 37 37 10 11 29 11 29 29 9 14 30 14 30 30 12 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 16 17 17 18 38 39 38 39 39 19 40 40 20 41 41 21 22 22 23 42 42 23 43 43 24 44 44 25 45 45 20 46 46 26 28 28 26 27 27 25 47 47 2 3 25 3 25 25 5 6 24 6 24 24 113.7896 114.6448 111.8075 113.4708 108.4427 111.5388 108.4104 110.4148 107.7399 110.1846 109.8333 111.3071 111.6103 112.5298 103.6068 107.7076 110.9016 110.4842 108.0861 111.0705 109.6827 106.4705 109.83 110.4017 109.5272 109.9091 108.7712 108.3663 109.6207 112.4621 108.5561 108.4284 110.2442 107.5056 121.0135 120.035 118.9431 108.7047 110.1743 111.4135 109.7081 109.5003 107.3236 120.4949 118.5008 121.004 120.6929 119.6308 119.6744 119.9692 120.702 119.3269 120.2371 119.727 120.0343 120.0225 119.9157 120.0597 120.1862 120.268 119.5447 119.8988 118.5062 121.5939 119.6073 120.2014 120.1912 120.8906 118.9859 120.103 121.1904 119.4854 119.2798 118.5042 120.647 120.8487 105.6921 106.7439 112.8216 105.7896 112.507 112.7207 105.4033 106.8461 112.403 106.081 112.4821 113.0647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D120 D121 D122 D123 D124 D125 15 15 15 9 9 9 13 13 13 37 37 37 10 10 10 37 37 37 7 7 7 11 11 11 29 29 29 7 7 7 10 10 10 29 29 29 8 8 9 9 30 30 9 9 9 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 10 10 17 17 10 10 16 16 7 7 38 38 39 39 14 14 40 40 14 14 41 41 15 15 22 22 15 15 21 21 16 16 42 42 17 17 43 43 18 18 44 44 18 18 45 45 21 21 28 28 21 21 21 26 26 26 22 22 27 27 22 22 22 26 26 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 9 9 9 15 15 15 10 10 10 10 10 10 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 28 28 26 26 26 26 27 27 27 27 27 10 11 29 18 38 39 9 14 30 9 14 30 12 35 36 12 35 36 8 14 30 8 14 30 8 14 30 12 31 32 12 31 32 12 31 32 16 17 16 17 16 17 13 33 34 13 33 34 13 33 34 8 35 36 8 35 36 8 35 36 19 40 19 40 20 41 20 41 21 22 21 22 21 22 23 42 23 42 23 43 23 43 24 44 24 44 25 45 25 45 20 46 20 46 19 46 19 46 26 28 26 28 26 27 26 27 25 47 25 47 4 5 6 4 5 6 24 47 24 47 1 2 3 1 2 -162.832 75.37 -46.1191 167.3776 47.1324 -71.8697 -57.6936 177.0046 56.6293 171.3457 46.0439 -74.3314 59.5229 -61.1774 -180.0019 -170.3271 68.9727 -49.8519 -68.8131 55.7848 171.8382 53.6708 178.2687 -65.6779 174.0432 -61.3589 54.6945 66.1316 -57.4747 -173.6037 -54.5189 -178.1251 65.7459 -173.4145 62.9792 -53.1497 35.0971 -145.9646 -88.6866 90.2517 157.747 -23.3147 56.1011 177.4565 -63.2948 179.3706 -59.2741 59.9746 -63.2095 58.1459 177.3946 -56.8299 66.2861 -176.2737 -178.4802 -55.3643 62.0759 63.0277 -173.8564 -56.4162 178.6854 -1.4979 -0.2643 179.5524 -178.4305 2.0676 0.5297 -178.9722 168.0758 -12.4281 -71.3905 108.1055 46.1511 -134.3529 -0.1345 -179.6669 -179.9466 0.5211 -0.3961 -179.8623 179.1056 -0.3606 178.8874 -1.4844 -0.6155 179.0127 -179.2242 0.4072 0.275 179.9064 0.2726 -179.8812 179.8035 -0.3503 -0.0093 -179.8555 179.4562 -0.39 0.5544 -177.7997 -179.0764 2.5694 0.1361 -177.4254 -179.4836 2.9549 -0.1417 179.7993 178.1942 -1.8649 -40.7889 77.9963 -161.8683 140.8437 -100.3711 19.7643 -0.2032 179.856 177.3633 -2.5775 -32.7211 86.7507 -153.7229 149.6704 -90.8577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 384.21051919999974 AuxInfo=1/0/N:23,19,20,12,16,17,11,13,21,22,26,15,18,14,24,25,9,10,28,27,4,5,6,1,2,3,8,7/E:(2,3)(5,6)(9,10)(15,16)(19,20)(21,22,23,24,25,26)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:47FFFFFFONCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s9;s11;s8s12;s10;s7;s14;s14;s15;s16;s17;s18;s18;s19s20;s21;s22;s24s25;s1s2s3s25;s4s5s6s24;s9;s10;s11;s11;s12;s12;s13;s13;s8;s15;s15;s16;s17;s19;s20;s21;s22;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168972 0.000000 2.174536 2.174511 0.000000 7.199033 6.557551 6.537222 0.000000 6.556909 5.743156 5.299062 2.168803 0.000000 6.538242 5.300496 5.713859 2.174622 2.174531 0.000000 5.532796 6.213014 6.651377 5.532546 6.664004 6.195559 0.000000 8.135776 8.489653 9.349523 7.009806 8.661485 7.696386 2.967869 0.000000 6.645629 7.528565 7.907609 6.645262 7.919825 7.512169 1.428175 2.494770 0.000000 7.451134 8.154564 8.872615 7.493187 8.908777 8.165872 2.440279 1.474387 1.544624 0.000000 7.696171 8.521663 8.680302 6.416551 7.891411 7.686464 2.408141 2.928020 1.530379 2.530383 0.000000 8.417149 8.890295 9.231290 5.892830 7.669825 7.224439 2.986350 2.478717 2.517365 2.910910 1.527753 0.000000 9.008189 9.378224 10.021229 6.845992 8.681862 7.901187 3.542876 1.464212 2.913005 2.431851 2.521149 1.526355 0.000000 6.871466 7.580751 8.533074 8.123597 9.316247 8.426783 2.946749 2.490994 2.532854 1.522021 3.884485 4.343447 3.793995 0.000000 5.034168 5.893371 5.877857 5.033605 5.893200 5.877557 1.418306 4.273943 2.349222 3.716619 2.806130 3.582626 4.558765 4.240495 0.000000 6.379402 6.746789 7.986329 7.708780 8.814210 7.683688 3.176991 2.892473 3.353087 2.522719 4.703874 4.898820 4.328671 1.392372 4.477101 0.000000 7.222881 8.196873 9.080579 9.354829 10.423354 9.639236 3.967957 3.701348 3.352938 2.522711 4.684608 5.401776 4.874166 1.392548 5.069688 2.415877 0.000000 4.127019 4.641021 4.624207 4.126665 4.640774 4.624270 2.377481 5.148931 3.666412 4.814218 4.167645 4.617037 5.537112 5.088849 1.500529 4.928385 5.997380 0.000000 6.252442 6.576412 8.023167 8.628574 9.513234 8.307288 4.312385 4.249957 4.575870 3.806412 6.007479 6.286862 5.701823 2.411883 5.465209 1.394914 2.789736 5.725877 0.000000 7.110811 8.057114 9.112834 10.126176 11.020725 10.143316 4.924147 4.836992 4.575666 3.806402 5.992331 6.686206 6.126309 2.411984 5.960217 2.789744 1.394905 6.668109 2.416048 0.000000 4.988264 4.987784 4.968576 2.736177 3.467582 3.453961 3.207776 5.513585 4.477196 5.526826 4.654421 4.702622 5.692657 5.970397 2.500299 5.687319 7.041137 1.390540 6.559244 7.762379 0.000000 2.736518 3.467770 3.454113 4.988046 4.987492 4.969005 3.207725 6.010165 4.477178 5.507576 5.265207 5.851201 6.626460 5.416915 2.500372 5.104851 6.141199 1.390551 5.581783 6.542874 2.416171 0.000000 6.635115 7.276480 8.602359 9.798452 10.601148 9.536006 5.066883 5.057464 5.077892 4.307112 6.555938 7.062468 6.473698 2.785090 6.132502 2.416085 2.415986 6.547691 1.394999 1.394844 7.548360 6.287295 0.000000 4.808080 4.309671 4.290590 2.392278 2.391761 2.377620 4.430856 6.634732 5.776605 6.723579 6.037264 5.996403 6.895235 6.997074 3.782077 6.499749 8.067080 2.408357 7.189607 8.632518 1.394852 2.789901 8.235709 0.000000 2.392415 2.391922 2.377698 4.807932 4.309395 4.291166 4.430761 7.052779 5.776530 6.707730 6.519680 6.933808 7.684210 6.531178 3.782030 5.996738 7.294824 2.408257 6.310598 7.554822 2.789787 1.394781 7.097876 2.416102 0.000000 3.679379 2.999071 2.982095 3.679311 2.999022 2.982375 4.929706 7.327221 6.326853 7.240731 6.846052 6.995472 7.801427 7.243060 4.281289 6.637155 8.178857 2.780761 7.077267 8.539795 2.415890 2.415954 8.032756 1.394849 1.394918 0.000000 1.366028 1.365899 1.364843 6.152887 5.334452 5.316689 5.568833 8.152874 6.846672 7.687929 7.748208 8.267055 8.926171 7.265745 4.999399 6.654382 7.845085 3.775188 6.670846 7.858910 4.281288 2.499961 7.296551 3.782059 1.491501 2.500276 0.000000 6.153096 5.335099 5.315966 1.365993 1.365772 1.364809 5.568866 7.391061 6.846630 7.716424 6.891736 6.577202 7.474733 8.113750 4.999264 7.568960 9.278652 3.775186 8.310129 9.892510 2.499908 4.281400 9.452225 1.491499 3.782189 2.500395 4.999743 0.000000 6.438349 7.614196 7.846977 7.368672 8.440573 8.197112 2.058252 3.430241 1.098389 2.168263 2.159554 3.462561 3.884238 2.752020 2.578603 3.742138 3.121632 3.959069 4.758010 4.286980 4.993899 4.541565 4.982484 6.267960 5.913827 6.656055 6.835453 7.459721 0.000000 8.328995 9.165550 9.808526 8.401786 9.864352 9.198081 3.369605 2.075252 2.155950 1.099907 2.759431 3.245508 2.635678 2.118215 4.497214 3.350463 2.591661 5.734713 4.497800 3.965001 6.470616 6.438805 4.741110 7.719836 7.693152 8.261436 8.650338 8.699257 2.466078 0.000000 7.521135 8.426535 8.319148 6.065066 7.408022 7.498312 2.732335 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4.196507 5.539682 4.979702 5.086930 6.711580 6.329206 6.417038 7.919840 6.863854 6.951997 9.075220 8.172088 9.201729 8.665240 10.373045 4.163232 2.616096 3.810387 2.606920 2.475320 3.085109 0.000000 7.497294 7.583002 9.285385 9.954445 10.809822 10.779981 4.368435 2.107760 3.946245 3.418478 3.492016 2.186499 1.105022 4.586100 5.582626 4.867632 5.789478 6.447382 6.217891 6.966989 7.642498 6.387047 7.152906 8.627099 7.539546 8.595868 7.874311 9.948693 4.976279 3.766199 4.353858 3.814105 2.538611 2.484176 1.795926 0.000000 6.185271 6.919096 8.279198 10.095781 10.454404 10.605978 3.841237 1.027073 3.394821 2.088370 3.888517 3.388147 2.108575 2.620658 5.288908 2.869119 3.766661 6.042105 4.106061 4.781306 7.422212 5.675388 4.922648 8.323780 6.819025 8.076257 6.939203 9.775051 4.230571 2.574144 4.925817 4.164469 4.249255 3.631117 2.573092 2.391909 0.000000 5.666958 6.434322 6.668700 5.513462 5.507546 6.578027 2.116244 4.904048 2.630993 3.974686 3.434847 4.552386 5.406541 4.216328 1.115228 4.636015 4.686886 2.166970 5.411938 5.453176 2.923430 3.196801 5.782223 4.225676 4.417191 4.848704 5.652678 5.307775 2.282324 4.544609 3.106093 4.125654 5.338526 4.375510 5.942770 6.274718 5.768479 0.000000 6.088040 6.238157 6.950156 4.991716 5.716049 6.340643 2.129349 4.743664 2.838360 4.293377 2.927629 3.648900 4.851863 4.961210 1.112201 5.248809 5.794423 2.162028 6.266424 6.728897 2.749670 3.343527 6.940368 4.115306 4.527636 4.854876 5.812237 5.137034 3.077280 4.955929 2.297112 3.866304 4.248520 3.237610 5.523681 5.547847 5.717733 1.794269 0.000000 3.596954 4.635005 5.734519 8.466397 8.516168 8.561638 2.946786 2.580774 3.456615 2.748402 4.592964 4.456316 3.941628 2.165816 4.210218 1.095003 3.427138 4.369785 2.188082 3.919571 5.749353 3.558252 3.449560 6.366889 4.498742 5.856327 4.447094 7.868139 4.133502 3.773801 5.311812 5.274470 5.529118 4.138101 4.750303 4.268077 2.601731 4.746396 4.988643 0.000000 6.832916 8.472375 8.803958 10.219501 9.837619 10.809085 4.359777 4.054584 3.481437 2.748303 4.645118 5.531541 5.052524 2.179823 5.237610 3.437889 1.098066 6.178857 3.918353 2.177389 7.406268 6.144916 3.441883 8.420527 7.343521 8.408583 7.756956 9.730004 3.045412 2.379274 5.395720 4.474184 6.421310 6.009465 4.965918 5.985341 4.174790 4.853824 5.984696 4.333011 0.000000 2.766543 4.674765 4.964529 9.309439 8.797582 8.871383 4.856051 4.934891 5.446786 4.736004 6.827005 6.924479 6.376866 3.446621 5.764161 2.174915 3.915922 5.495094 1.095570 3.439203 6.692510 4.356619 2.180153 6.936219 4.738788 6.089258 4.138305 8.372314 5.745841 5.555997 7.466457 7.426539 8.014358 6.602426 7.057662 6.700326 4.707505 6.030629 6.759741 2.519869 5.013915 0.000000 6.444157 8.502142 8.332016 10.923581 10.078808 11.055987 5.815522 5.837086 5.450982 4.726736 6.849454 7.651373 7.109824 3.450016 6.543664 3.920665 2.178291 7.015473 3.439856 1.096009 8.155335 6.639192 2.180310 8.857067 7.496041 8.574242 7.591540 10.139606 5.005384 4.708237 7.512972 6.866161 8.643662 7.903719 7.194913 7.900654 5.726338 6.104363 7.515108 5.015522 2.503859 4.347562 0.000000 6.116807 6.058620 6.112835 2.588715 3.168472 4.052786 4.134385 7.046376 5.169089 6.523288 5.527367 6.205761 7.355708 6.757032 2.749272 6.730716 7.410830 2.181224 7.352825 7.977683 1.096110 3.435904 7.952772 2.173890 3.904737 3.442282 5.407563 2.706471 5.137350 7.260684 4.831284 6.408986 6.768577 5.612616 8.099008 7.963076 7.930392 2.942485 2.616749 6.516296 7.731415 7.611657 8.667405 0.000000 2.558683 3.350408 4.057143 6.094936 6.068990 6.127230 2.313277 4.203904 3.638125 3.975273 4.768839 4.959854 5.210862 3.580623 2.732063 2.841540 4.573720 2.159161 3.380839 4.927410 3.420196 1.092202 4.421205 3.907215 2.191810 3.455289 2.751602 5.409228 4.085143 5.045760 4.989515 5.704842 5.979658 4.320753 6.128745 5.651321 4.693925 3.375130 3.618803 2.471929 5.385906 3.462790 5.907593 4.328253 0.000000 4.691423 6.880691 6.556067 10.514794 9.590274 10.160794 6.017332 6.174768 6.212993 5.465771 7.718825 8.208041 7.632212 3.940244 6.769600 3.444629 3.443284 6.731759 2.182166 2.181577 7.847131 5.895054 1.095836 8.193332 6.363857 7.533728 6.010291 9.519050 6.085726 5.905526 8.362167 8.054249 9.294601 8.145725 8.030254 8.190805 5.936399 6.616407 7.845535 4.357832 4.347611 2.514286 2.514227 8.621289 5.142704 0.000000 4.016700 3.390499 2.496646 3.966251 3.535886 2.457821 6.093646 8.453604 7.532476 8.251887 8.371861 8.581050 9.220528 7.843315 5.459925 7.025027 8.575484 3.940494 7.017459 8.568007 3.447717 3.451558 7.826544 2.180495 2.183287 1.093230 2.732847 2.744844 7.746579 9.275512 8.115182 9.394224 9.376529 7.699030 10.207950 9.519315 8.975935 5.919360 5.927390 6.666723 9.353968 6.635536 9.335338 4.344918 4.363794 8.090270 0.000000 0.2238841 0.0987825 0.0815938 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= 301 302 302 302 302 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 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 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 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 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= 21321 NPrTT= 110391 LenC2= 17331 LenP2D= 53118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.49D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 306 306 306 306 306 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1500.34754186096 -1500.51377469549 -0.166232834536 -1500.77953384370 -0.265759148203 -1500.79799392417 -0.018460080475 -1500.80850255240 -0.010508628229 -1500.81006745973 -0.001564907327 -1500.81011714993 -0.000049690198 -1500.81012865025 -0.000011500319 -1500.81019564116 -0.000066990911 -1500.81020462889 -0.000008987734 -1500.81020364830 0.000000980587 -1500.81020486479 -0.000001216486 -1500.81020487621 -0.000000011424 -1500.81020487667 -0.000000000454 -1500.81020487665 0.000000000024 -1500.81020487662 0.000000000022 -1500.81020488 16 1.495876733102e+03 -8.917972957721e+03 3.225177223790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 939524096 MDV= 939316347 LenX= 939316347 LenY= 939214782 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. -1.85859121e+00 8.99770000e-01 1.22267530e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 9 9 9 9 9 9 8 7 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 -0.030967430 -0.018656673 0.021401371 0.005023365 -0.010802680 -0.043930161 0.041924604 -0.000717783 0.021551827 -0.021767408 0.036026217 0.005236822 0.040461173 -0.003488200 0.021799598 0.004527854 -0.013982238 -0.044073766 0.005476767 -0.009776454 -0.028213926 0.011142735 -0.004497391 -0.002806443 -0.010245915 0.014854123 0.008729175 -0.000152823 -0.006644799 -0.005172025 -0.022267814 0.010940866 0.001829393 0.003940221 0.002892682 -0.000109035 0.006016733 0.005192310 -0.005594976 0.004326496 0.025900521 0.002624302 0.023421676 -0.005009350 0.005827026 0.011143715 -0.001495158 -0.012637009 -0.006343313 -0.002642939 0.007257855 -0.014565892 -0.000546580 0.006305466 0.004391725 -0.003636139 -0.007160175 -0.006733489 -0.007853755 0.006422905 0.000346800 0.008482534 -0.001727460 -0.001952263 -0.008153503 0.002497092 -0.001327631 -0.013281379 -0.004468012 -0.001102750 0.004032082 0.000784373 -0.003149828 -0.002902463 0.000565034 0.014035248 -0.004586824 -0.007040458 -0.009089120 0.019096894 0.000589199 -0.014461584 -0.012567251 0.009662394 -0.005854473 -0.006999473 0.007018647 -0.007349877 -0.000014067 0.016726535 0.006593294 -0.003741645 0.004909004 -0.007220951 0.000571614 0.003802872 -0.000677989 0.006863726 0.001452768 0.004278587 -0.001987235 -0.005083022 -0.011025942 0.007344092 0.010457257 0.000727834 0.003724690 -0.005778081 -0.002770579 -0.005502236 -0.009245472 -0.002543413 -0.005650989 0.009481533 -0.003001357 0.010824249 0.004577039 0.001173598 0.007690023 0.001533779 -0.003791461 0.004087587 0.005268304 0.003584673 -0.002167001 -0.005235529 -0.004301499 -0.004285577 0.003040209 -0.001106074 0.004874709 -0.000322036 -0.002754611 -0.003686781 0.001680240 -0.000947469 -0.006579287 -0.002100825 0.004935857 -0.001543070 -0.002333606 0.044073766 0.011894572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1500.84781367847 -1500.84783463512 -0.000020956651 -1500.84783467428 -0.000000039162 -1500.84783473509 -0.000000060805 -1500.84783475044 -0.000000015358 -1500.84783475193 -0.000000001486 -1500.84783475209 -0.000000000164 -1500.84783475202 0.000000000069 -1500.84783475 8 1.493854760967e+03 -8.919234738789e+03 3.227336201546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 939524096 MDV= 939316347 LenX= 939316347 LenY= 939214782 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.315201 -24.312034 -24.311200 -24.310950 -24.306902 -24.304089 -18.777983 -13.985334 -10.162691 -10.159944 -9.972603 -9.966276 -9.964131 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 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 1.13102 0.86124 1.02947 0.91726 1.16919 1.32418 1.41662 0.36357 0.45401 0.49533 1.13105 0.86123 1.03167 0.91346 1.40367 1.35239 1.14799 0.50211 0.46954 0.34720 1.13103 0.86124 1.03059 0.91300 1.23697 1.25737 1.41546 0.40570 0.41521 0.49539 1.13103 0.86124 1.03038 0.91446 1.41055 1.10216 1.39567 0.49857 0.32944 0.49135 1.13104 0.86124 1.03142 0.91395 1.40439 1.33851 1.16129 0.49535 0.46378 0.36139 1.13102 0.86123 1.03089 0.91209 1.23452 1.38423 1.29198 0.39215 0.48891 0.43204 1.13236 0.85937 0.93884 0.94096 0.93792 1.31902 1.16020 0.16991 0.46954 0.37029 1.15931 0.83102 0.82541 0.79546 1.17888 0.91436 0.96261 0.41154 0.09408 0.17776 1.17449 0.81394 0.74345 0.56796 0.73899 0.89635 0.89195 -0.05541 0.05549 0.13784 1.17433 0.81394 0.72273 0.68766 0.90090 0.87958 0.82118 0.19573 0.03705 0.01685 1.17428 0.81420 0.72293 0.63635 0.91854 0.86157 0.88529 0.23727 0.08186 0.12942 1.17428 0.81426 0.72540 0.61154 0.89754 0.90273 0.86310 0.12839 0.14205 0.08070 1.17434 0.81426 0.73166 0.63225 0.90006 0.78783 0.93807 0.17515 0.06677 0.20650 1.17439 0.81389 0.75347 0.42747 0.81212 0.89234 0.87945 0.04557 -0.15105 -0.08256 1.17434 0.81411 0.73919 0.66424 0.78598 0.94667 0.87857 0.04640 0.17179 0.13611 1.17439 0.81397 0.75254 0.55978 0.79554 0.92841 0.88866 0.21186 0.05764 0.22618 1.17439 0.81404 0.75032 0.55671 0.81534 0.91918 0.87964 0.24433 0.08529 0.21111 1.17440 0.81392 0.75894 0.40344 0.91176 0.83095 0.84328 -0.17753 0.00375 -0.00473 1.17441 0.81410 0.75510 0.53203 0.80346 0.91745 0.88361 0.20977 -0.00116 0.12937 1.17442 0.81414 0.75466 0.52412 0.80347 0.91813 0.88193 0.18818 0.04237 0.12838 1.17436 0.81393 0.74962 0.60292 0.91525 0.84867 0.85544 0.07658 0.22398 0.23028 1.17437 0.81378 0.75309 0.63327 0.96831 0.81130 0.83320 0.17131 0.15317 0.17203 1.17442 0.81415 0.75497 0.54055 0.79865 0.93653 0.86680 0.16802 0.14420 0.05135 1.17427 0.81404 0.75491 0.38216 0.87530 0.87945 0.88033 -0.11237 0.03071 -0.00513 1.17427 0.81400 0.75419 0.38947 0.94096 0.84740 0.84541 -0.22176 0.08956 0.02996 1.17435 0.81392 0.74894 0.62760 0.94672 0.83247 0.84110 0.16174 0.17745 0.16813 1.17489 0.81367 0.81080 0.38737 0.68494 0.77996 0.81709 0.10091 0.09445 0.09489 1.17488 0.81368 0.81191 0.37883 0.86936 0.69611 0.71766 0.10899 0.09139 0.09191 0.51706 0.27870 0.51269 0.29151 0.51581 0.26055 0.51087 0.28413 0.51346 0.29374 0.51005 0.26303 0.51230 0.31336 0.51628 0.26430 0.50482 0.22516 0.50949 0.28009 0.51278 0.27617 0.51230 0.20641 0.51664 0.25460 0.51495 0.25061 0.51633 0.25987 0.51114 0.22098 0.50478 0.17082 0.51584 0.25474 0.50705 0.19813 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 F F F F F F O N 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 -0.161892 -0.160309 -0.161945 -0.164853 -0.162373 -0.159059 -0.298417 -0.350422 0.034952 -0.249948 -0.461696 -0.339976 -0.426897 0.434897 -0.357399 -0.408970 -0.450341 0.441824 -0.218142 -0.229783 -0.491031 -0.483841 -0.249648 0.326332 0.336548 -0.492418 0.241051 0.245282 0.204244 0.195797 0.223640 0.205004 0.192802 0.226918 0.174336 0.219423 0.270020 0.210417 0.211045 0.281291 0.228767 0.234445 0.223804 0.267880 0.324399 0.229423 0.294819 0.00000 -2.03423881e+00 1.10768061e+00 1.10524874e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1705 2.8154 2.8093 6.5233 -170.9297 -155.5912 -162.6473 -6.5066 -6.4753 -0.3831 -7.8737 7.4649 0.4088 -6.5066 -6.4753 -0.3831 -102.7902 -15.9071 5.8602 -20.0031 2.6861 -26.1804 -24.1359 9.8965 12.5260 0.5293 -11094.0333 -3592.8445 -1863.3703 -208.1066 -304.7518 118.4100 -445.0726 -46.4695 -427.5686 -2378.1485 -2060.8687 -920.5047 -227.7454 -28.3567 55.8469 0 -1500.8478348 4.658E-9 9.986E-6 -5.8538706,5.5499584,0.3039122,-4.8375186,-4.8142537,-0.2848198 C01 [X(C20H19F6N1O1)] -2.0342388 1.1076806 1.1052487 @ -0.000025205 -0.000016095 0.000010476 -0.000004593 -0.000002348 0.000009574 -0.000018224 0.000008582 0.000010475 -0.000001686 -0.000000404 -0.000006091 -0.000009112 0.000001690 0.000004254 -0.000000383 0.000003233 -0.000008433 0.000000865 -0.000005077 -0.000003074 -0.000014783 0.000001866 0.000014732 -0.000002092 0.000016643 0.000006717 -0.000004178 0.000000355 -0.000028979 0.000004404 -0.000011153 -0.000000226 -0.000002652 0.000000253 -0.000015444 0.000009348 -0.000009699 -0.000007969 0.000010439 0.000000681 -0.000009635 0.000001164 -0.000003122 0.000002786 -0.000012501 0.000015382 0.000011984 -0.000000352 -0.000005445 0.000009367 0.000004914 0.000014267 0.000007296 0.000001780 -0.000018914 0.000009055 -0.000003516 0.000010768 0.000010810 -0.000004196 0.000008725 0.000011535 0.000009598 -0.000021179 -0.000014150 0.000005385 -0.000001255 -0.000001298 0.000010757 -0.000023050 -0.000021928 -0.000012981 0.000015614 0.000004040 0.000003033 0.000004586 0.000017762 0.000056103 -0.000023099 -0.000009193 0.000004541 0.000010515 0.000016145 -0.000000107 0.000002993 -0.000003362 -0.000002005 0.000000521 -0.000001037 0.000000116 0.000006565 -0.000006315 -0.000000667 0.000004219 -0.000006097 -0.000001648 -0.000000763 -0.000009313 0.000000291 -0.000000970 -0.000006451 -0.000002354 0.000000544 -0.000004901 -0.000001131 -0.000002759 -0.000007871 0.000008216 -0.000000058 -0.000003719 -0.000000252 0.000005473 0.000000802 -0.000001118 0.000004715 -0.000007737 0.000004318 -0.000008086 0.000000277 -0.000000447 0.000004778 0.000002493 -0.000000237 0.000000630 0.000005628 -0.000000820 0.000002008 0.000007021 -0.000000577 0.000003384 -0.000001165 -0.000007165 0.000001301 0.000001105 -0.000001006 -0.000000920 0.000010965 0.000000714 0.000004101 -0.000000909 384.21051919999974 AuxInfo=1/0/N:23,19,20,12,16,17,11,13,21,22,26,15,18,14,24,25,9,10,28,27,4,5,6,1,2,3,8,7/E:(2,3)(5,6)(9,10)(15,16)(19,20)(21,22,23,24,25,26)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:47FFFFFFONCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s9;s11;s8s12;s10;s7;s14;s14;s15;s16;s17;s18;s18;s19s20;s21;s22;s24s25;s1s2s3s25;s4s5s6s24;s9;s10;s11;s11;s12;s12;s13;s13;s8;s15;s15;s16;s17;s19;s20;s21;s22;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000132846 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H19F6NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 384.21051919999974 0 1 AuxInfo=1/0/N:23,19,20,12,16,17,11,13,21,22,26,15,18,14,24,25,9,10,28,27,4,5,6,1,2,3,8,7/E:(2,3)(5,6)(9,10)(15,16)(19,20)(21,22,23,24,25,26)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:47FFFFFFONCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s9;s11;s8s12;s10;s7;s14;s14;s15;s16;s17;s18;s18;s19s20;s21;s22;s24s25;s1s2s3s25;s4s5s6s24;s9;s10;s11;s11;s12;s12;s13;s13;s8;s15;s15;s16;s17;s19;s20;s21;s22;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3471.inp" -scrdir="/scratch/" chk=000132846-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000132846 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 19 19 19 19 19 19 16 14 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000272 0.000052 0.138568 0.025216 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.241762e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2697.1959437854 318 748 318 104 104 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 0 384.21051919999974 AuxInfo=1/0/N:23,19,20,12,16,17,11,13,21,22,26,15,18,14,24,25,9,10,28,27,4,5,6,1,2,3,8,7/E:(2,3)(5,6)(9,10)(15,16)(19,20)(21,22,23,24,25,26)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:47FFFFFFONCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s9;s11;s8s12;s10;s7;s14;s14;s15;s16;s17;s18;s18;s19s20;s21;s22;s24s25;s1s2s3s25;s4s5s6s24;s9;s10;s11;s11;s12;s12;s13;s13;s8;s15;s15;s16;s17;s19;s20;s21;s22;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263779 0.000000 2.271644 2.264917 0.000000 7.208543 6.551076 6.369923 0.000000 6.738581 6.654955 5.731936 2.262505 0.000000 6.386522 5.596686 4.927853 2.272693 2.266483 0.000000 4.830378 5.453367 6.306537 6.468927 6.783752 7.254097 0.000000 6.055789 6.693229 8.028452 9.257749 9.698428 9.918322 2.978153 0.000000 6.020388 6.820792 7.668550 7.641191 7.937499 8.608871 1.475558 2.484714 0.000000 5.964092 6.967536 7.921952 8.923873 9.109341 9.647767 2.462698 1.476406 1.559407 0.000000 7.245596 7.693287 8.766944 7.903873 8.566297 9.164315 2.499296 2.899092 1.546977 2.551044 0.000000 7.293586 7.416656 8.845986 8.336754 9.240974 9.482093 3.055095 2.468426 2.546833 2.958335 1.545192 0.000000 7.251623 7.574485 9.071812 9.519994 10.247292 10.432508 3.621068 1.477346 2.953277 2.486237 2.526832 1.542710 0.000000 5.078928 6.496481 7.162825 9.085922 8.933834 9.496077 2.922938 2.478912 2.565780 1.525813 3.921099 4.370876 3.826493 0.000000 5.190594 5.657179 6.203671 5.211486 5.535585 6.224966 1.454590 4.394925 2.454521 3.775404 3.129357 3.923141 4.839485 4.147248 0.000000 3.844768 5.307898 6.034519 8.817414 8.630950 8.920798 3.149868 2.903996 3.408124 2.562704 4.749900 4.912780 4.359838 1.417789 4.352906 0.000000 5.812854 7.515182 7.844868 9.800493 9.382934 10.197757 3.955778 3.724758 3.408496 2.549456 4.765320 5.482833 4.953802 1.416854 4.930326 2.441697 0.000000 4.231166 4.496496 4.847246 4.246114 4.438298 4.867390 2.417137 5.267051 3.758218 4.816580 4.532000 5.051270 5.870002 4.849018 1.519558 4.622772 5.659026 0.000000 3.448912 5.337427 5.648695 9.288573 8.794560 9.096997 4.278896 4.284658 4.643342 3.860668 6.072540 6.316884 5.753326 2.457220 5.261686 1.412531 2.820366 5.259605 0.000000 5.559963 7.537447 7.551961 10.224106 9.530350 10.350146 4.902762 4.882032 4.643948 3.854233 6.085177 6.771586 6.218697 2.459778 5.747242 2.824680 1.413622 6.188811 2.444969 0.000000 5.045755 5.001818 5.047133 2.870043 3.170503 3.711303 3.733631 6.615453 4.973901 6.160946 5.549998 6.102712 7.091726 6.224726 2.539482 6.003797 6.943504 1.412587 6.535429 7.405994 0.000000 2.840230 3.254682 3.692139 5.035988 5.014182 5.058709 2.726715 5.087812 4.159695 4.801690 5.154352 5.434806 5.937250 4.517884 2.549022 3.897329 5.409329 1.412852 4.336415 5.733309 2.438561 0.000000 4.466887 6.542798 6.495503 9.983468 9.246000 9.823808 5.039995 5.110425 5.155720 4.369966 6.646128 7.129757 6.557893 2.844408 5.895303 2.451352 2.449195 6.011968 1.414676 1.414145 7.219502 5.258745 0.000000 4.818159 4.506420 4.205494 2.428361 2.434712 2.431323 4.856378 7.605974 6.199981 7.242711 6.856285 7.276202 8.176169 7.124403 3.840182 6.667754 7.839953 2.449396 6.986608 8.110919 1.413085 2.815155 7.711818 0.000000 2.432452 2.435635 2.430697 4.784510 4.575175 4.199900 4.134151 6.327341 5.569775 6.133522 6.538861 6.724692 7.199838 5.702809 3.843611 4.869817 6.529679 2.445471 5.005128 6.630656 2.808767 1.412375 5.930707 2.424117 0.000000 3.675716 3.286120 2.812341 3.640977 3.374971 2.797468 5.033651 7.497764 6.465449 7.247352 7.295635 7.560854 8.238453 6.918159 4.366714 6.202766 7.675342 2.847265 6.336001 7.782097 2.455716 2.459365 7.153882 1.409950 1.410676 0.000000 1.415512 1.424799 1.415107 6.094999 5.782682 5.117820 5.018054 6.655149 6.387849 6.622552 7.445300 7.456495 7.666789 5.978576 5.067504 4.861838 6.809248 3.818291 4.716734 6.706805 4.311844 2.519433 5.736796 3.801363 1.503918 2.515345 0.000000 6.152921 5.678849 5.145533 1.418894 1.425264 1.411151 6.212192 9.020523 7.484933 8.629584 8.016236 8.480585 9.497886 8.558164 5.049885 8.152943 9.209168 3.815543 8.437216 9.459324 2.512630 4.317390 9.092785 1.502786 3.807465 2.524236 5.039388 0.000000 6.380399 7.404428 7.956904 7.703626 7.769122 8.722055 2.110836 3.426805 1.113712 2.174961 2.196007 3.512448 3.932097 2.800993 2.601145 3.822956 3.181220 3.950376 4.852663 4.363946 5.047324 4.493948 5.079573 6.309652 5.878125 6.676732 6.778878 7.515127 0.000000 7.001627 8.085661 8.975449 9.742370 9.899257 10.587136 3.380852 2.160360 2.126338 1.124497 2.752753 3.334810 2.763090 2.153214 4.535132 3.432898 2.622924 5.723498 4.591921 4.024627 7.011403 5.832053 4.831834 8.164612 7.182155 8.254734 7.702671 9.504145 2.378975 0.000000 7.541144 7.843001 8.824214 7.162562 7.948847 8.622742 2.749346 3.912445 2.194549 3.518603 1.106658 2.200422 3.500378 4.747902 2.834178 5.496329 5.529190 4.255233 6.757713 6.784208 5.041102 5.142448 7.323528 6.402072 6.478402 7.035214 7.556914 7.421583 2.560929 3.755238 0.000000 8.127551 8.717182 9.736564 8.837263 9.428006 10.163858 3.434480 3.300983 2.165862 2.813133 1.109861 2.185094 2.792138 4.226599 4.046669 5.281654 4.834506 5.509291 6.573641 6.220584 6.504874 6.140982 6.977160 7.842806 7.542967 8.311053 8.426517 8.970984 2.462171 2.547439 1.775655 0.000000 8.321250 8.285489 9.786988 8.787799 9.877871 10.092176 4.060898 3.427218 3.510061 3.961614 2.191499 1.106094 2.183013 5.423579 4.735052 6.005745 6.475360 5.877921 7.413351 7.800465 6.792294 6.372259 8.211545 7.983187 7.626345 8.366223 8.402701 9.087545 4.357807 4.152217 2.543569 2.516830 0.000000 6.611295 6.494335 8.021320 7.570363 8.570712 8.613295 2.741500 2.728311 2.811416 3.344096 2.179563 1.105128 2.167602 4.535980 3.528874 4.777841 5.779649 4.403542 6.140406 6.950309 5.416728 4.712091 7.106936 6.487896 5.910434 6.715010 6.633597 7.698492 3.847960 4.004100 2.534216 3.096502 1.793062 0.000000 8.176854 8.640202 10.057803 10.360003 11.043498 11.372509 4.376673 2.169677 3.384702 2.809393 2.804463 2.175466 1.121831 4.196506 5.539681 4.979702 5.086930 6.711580 6.329206 6.417038 7.919840 6.863855 6.951996 9.075220 8.172087 9.201729 8.665240 10.373044 4.163232 2.616096 3.810387 2.606920 2.475320 3.085108 0.000000 7.497295 7.583003 9.285386 9.954445 10.809823 10.779981 4.368437 2.107761 3.946245 3.418478 3.492017 2.186498 1.105022 4.586100 5.582626 4.867633 5.789478 6.447383 6.217892 6.966989 7.642499 6.387048 7.152906 8.627100 7.539546 8.595869 7.874311 9.948693 4.976279 3.766200 4.353858 3.814105 2.538610 2.484176 1.795926 0.000000 6.185271 6.919096 8.279199 10.095781 10.454404 10.605978 3.841238 1.027073 3.394822 2.088370 3.888518 3.388146 2.108574 2.620658 5.288908 2.869119 3.766661 6.042105 4.106061 4.781307 7.422212 5.675389 4.922648 8.323780 6.819025 8.076258 6.939203 9.775051 4.230572 2.574144 4.925817 4.164469 4.249255 3.631117 2.573091 2.391909 0.000000 5.666958 6.434322 6.668700 5.513462 5.507546 6.578027 2.116243 4.904048 2.630992 3.974686 3.434846 4.552386 5.406541 4.216328 1.115228 4.636014 4.686885 2.166970 5.411937 5.453176 2.923430 3.196801 5.782223 4.225676 4.417190 4.848704 5.652678 5.307775 2.282323 4.544608 3.106093 4.125654 5.338526 4.375510 5.942769 6.274718 5.768479 0.000000 6.088040 6.238157 6.950156 4.991716 5.716048 6.340643 2.129349 4.743664 2.838359 4.293377 2.927628 3.648901 4.851863 4.961210 1.112201 5.248809 5.794423 2.162028 6.266425 6.728897 2.749670 3.343528 6.940368 4.115306 4.527636 4.854876 5.812237 5.137034 3.077280 4.955930 2.297112 3.866304 4.248521 3.237611 5.523682 5.547848 5.717733 1.794269 0.000000 3.596954 4.635005 5.734519 8.466397 8.516168 8.561638 2.946787 2.580774 3.456616 2.748401 4.592965 4.456316 3.941628 2.165816 4.210218 1.095003 3.427138 4.369786 2.188082 3.919571 5.749354 3.558253 3.449560 6.366890 4.498742 5.856328 4.447094 7.868139 4.133503 3.773801 5.311812 5.274470 5.529118 4.138101 4.750303 4.268077 2.601731 4.746396 4.988643 0.000000 6.832917 8.472375 8.803959 10.219501 9.837620 10.809085 4.359777 4.054584 3.481438 2.748304 4.645119 5.531541 5.052524 2.179823 5.237610 3.437890 1.098067 6.178858 3.918354 2.177389 7.406269 6.144917 3.441883 8.420527 7.343521 8.408583 7.756957 9.730004 3.045413 2.379273 5.395721 4.474184 6.421311 6.009466 4.965918 5.985342 4.174790 4.853823 5.984697 4.333011 0.000000 2.766543 4.674765 4.964529 9.309438 8.797582 8.871383 4.856050 4.934890 5.446786 4.736003 6.827005 6.924478 6.376866 3.446620 5.764160 2.174914 3.915921 5.495094 1.095569 3.439203 6.692510 4.356619 2.180152 6.936219 4.738788 6.089258 4.138305 8.372314 5.745841 5.555996 7.466457 7.426539 8.014357 6.602426 7.057661 6.700326 4.707505 6.030628 6.759741 2.519869 5.013915 0.000000 6.444158 8.502142 8.332016 10.923581 10.078808 11.055987 5.815522 5.837086 5.450983 4.726736 6.849455 7.651373 7.109824 3.450016 6.543664 3.920665 2.178291 7.015474 3.439857 1.096009 8.155335 6.639192 2.180310 8.857068 7.496042 8.574242 7.591540 10.139605 5.005385 4.708237 7.512972 6.866162 8.643662 7.903720 7.194913 7.900654 5.726339 6.104363 7.515109 5.015522 2.503860 4.347561 0.000000 6.116807 6.058620 6.112835 2.588715 3.168472 4.052785 4.134384 7.046376 5.169089 6.523288 5.527367 6.205761 7.355709 6.757032 2.749272 6.730716 7.410830 2.181223 7.352825 7.977683 1.096110 3.435903 7.952771 2.173890 3.904736 3.442281 5.407563 2.706470 5.137349 7.260684 4.831284 6.408986 6.768577 5.612617 8.099007 7.963076 7.930392 2.942486 2.616749 6.516297 7.731415 7.611656 8.667405 0.000000 2.558683 3.350408 4.057143 6.094936 6.068990 6.127230 2.313277 4.203904 3.638126 3.975273 4.768839 4.959854 5.210862 3.580623 2.732064 2.841540 4.573720 2.159161 3.380839 4.927410 3.420197 1.092203 4.421204 3.907215 2.191810 3.455289 2.751602 5.409228 4.085143 5.045760 4.989515 5.704842 5.979658 4.320753 6.128745 5.651322 4.693926 3.375130 3.618803 2.471930 5.385906 3.462790 5.907593 4.328253 0.000000 4.691424 6.880691 6.556067 10.514794 9.590274 10.160793 6.017331 6.174767 6.212993 5.465771 7.718825 8.208041 7.632212 3.940244 6.769600 3.444628 3.443283 6.731759 2.182165 2.181576 7.847131 5.895054 1.095836 8.193333 6.363857 7.533728 6.010291 9.519049 6.085726 5.905526 8.362167 8.054249 9.294600 8.145725 8.030254 8.190805 5.936399 6.616407 7.845535 4.357832 4.347611 2.514286 2.514227 8.621289 5.142704 0.000000 4.016700 3.390500 2.496646 3.966251 3.535886 2.457821 6.093647 8.453604 7.532477 8.251887 8.371861 8.581050 9.220529 7.843316 5.459927 7.025028 8.575484 3.940494 7.017459 8.568007 3.447718 3.451558 7.826544 2.180496 2.183288 1.093230 2.732847 2.744844 7.746579 9.275512 8.115183 9.394224 9.376529 7.699031 10.207951 9.519316 8.975936 5.919361 5.927391 6.666724 9.353969 6.635537 9.335338 4.344918 4.363794 8.090271 0.000000 C20H19F6NO 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 0 384.21051919999974 AuxInfo=1/0/N:23,19,20,12,16,17,11,13,21,22,26,15,18,14,24,25,9,10,28,27,4,5,6,1,2,3,8,7/E:(2,3)(5,6)(9,10)(15,16)(19,20)(21,22,23,24,25,26)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:47FFFFFFONCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s9;s11;s8s12;s10;s7;s14;s14;s15;s16;s17;s18;s18;s19s20;s21;s22;s24s25;s1s2s3s25;s4s5s6s24;s9;s10;s11;s11;s12;s12;s13;s13;s8;s15;s15;s16;s17;s19;s20;s21;s22;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2238841 0.0987825 0.0815938 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= 21321 NPrTT= 110391 LenC2= 17331 LenP2D= 53118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.49D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 306 306 306 306 306 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1500.39138305555 -1500.43591794900 -0.044534893455 -1500.52442363708 -0.088505688081 -1498.67398511557 1.850438521512 -1500.75171380290 -2.077728687334 -1500.73845325309 0.013260549811 -1500.82209231414 -0.083639061044 -1500.84721669036 -0.025124376220 -1500.84771816225 -0.000501471897 -1500.84781664442 -0.000098482167 -1500.84782945401 -0.000012809585 -1500.84778599637 0.000043457634 -1500.84779475132 -0.000008754952 -1500.84779388389 0.000000867431 -1500.84779508236 -0.000001198467 -1500.84779510855 -0.000000026188 -1500.84779511009 -0.000000001546 -1500.84779511011 -0.000000000017 -1500.84779511020 -0.000000000085 -1500.84779511 19 1.493854986820e+03 -8.919234889032e+03 3.227336163316e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326356 IEndB= 326356 NGot= 402653184 MDV= 402444911 LenX= 402444911 LenY= 402343346 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= 402652392 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= 690000000 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= 2.23D-14 1.00D-09 XBig12= 3.84D+02 7.04D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 9.27D+01 1.36D+00. 141 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 4.54D-01 8.51D-02. 141 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 3.00D-04 2.25D-03. 103 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 5.49D-08 1.86D-05. 10 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 5.56D-12 1.59D-07. 3 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 2.39D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 680 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.290 -12.121 242.105 8.398 1.693 182.065 387.741 -36.558 441.183 31.928 -26.386 341.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10035.200S 2017-07-13T05:33:00.000+02:00 -24.31521 -24.31204 -24.31120 -24.31096 -24.30690 -24.30410 -18.77798 -13.98534 -10.16270 -10.15995 -9.97260 -9.96628 -9.96412 -9.96384 -9.95442 -9.95394 -9.95183 -9.94333 -9.94248 -9.92532 -9.91457 -9.90870 -9.90729 -9.90676 -9.90516 -9.90335 -9.89979 -9.89844 -1.19636 -1.19363 -1.12299 -1.12001 -1.11476 -1.11232 -0.95308 -0.83924 -0.83361 -0.77477 -0.75970 -0.75255 -0.71962 -0.70921 -0.67321 -0.66560 -0.66068 -0.65253 -0.64173 -0.59151 -0.58552 -0.57637 -0.56842 -0.54478 -0.53390 -0.52943 -0.52682 -0.52273 -0.52004 -0.51307 -0.50568 -0.48005 -0.47715 -0.47158 -0.46181 -0.44668 -0.43693 -0.42856 -0.42498 -0.41356 -0.40748 -0.39841 -0.39663 -0.39508 -0.39498 -0.39341 -0.39088 -0.38360 -0.37684 -0.37574 -0.37361 -0.37248 -0.36772 -0.36646 -0.36582 -0.36242 -0.36063 -0.35315 -0.35090 -0.34848 -0.34790 -0.34022 -0.33797 -0.31928 -0.31673 -0.30856 -0.29970 -0.29364 -0.28958 -0.27374 -0.27082 -0.26284 -0.22838 -0.22239 -0.21936 -0.17355 -0.09791 -0.08391 -0.03909 -0.03777 0.00777 0.01744 0.02763 0.03188 0.03885 0.04436 0.06623 0.07154 0.07501 0.07747 0.08623 0.08837 0.09809 0.10009 0.10364 0.10820 0.11566 0.11711 0.12742 0.12978 0.13409 0.13681 0.14202 0.14674 0.15425 0.15702 0.16166 0.16557 0.17250 0.17684 0.17924 0.18524 0.19125 0.19405 0.20344 0.20519 0.21383 0.21793 0.22188 0.22573 0.23360 0.23635 0.24115 0.24492 0.24685 0.24879 0.25921 0.26409 0.26976 0.27132 0.27561 0.28003 0.28608 0.28821 0.30074 0.30362 0.31353 0.31749 0.32597 0.32942 0.33197 0.33519 0.33906 0.34599 0.34950 0.35509 0.36224 0.36713 0.37141 0.37933 0.38340 0.38624 0.39125 0.39554 0.39817 0.40500 0.40824 0.41155 0.41531 0.42147 0.42668 0.42813 0.43854 0.44153 0.45453 0.46774 0.46989 0.47462 0.48272 0.49494 0.49888 0.51152 0.51515 0.53709 0.54160 0.55243 0.56665 0.57930 0.59450 0.59576 0.60509 0.61605 0.62240 0.63445 0.64558 0.65298 0.67856 0.68572 0.69014 0.71612 0.71992 0.73387 0.75293 0.75658 0.77050 0.78360 0.78707 0.79371 0.81281 0.82977 0.85100 0.85742 0.86534 0.87238 0.87832 0.88108 0.89676 0.90412 0.91462 0.92155 0.93189 0.94145 0.94825 0.95035 0.97039 0.97574 0.98995 0.99787 1.00697 1.01400 1.02413 1.04160 1.04849 1.05452 1.05968 1.07084 1.07807 1.08137 1.08707 1.09357 1.10412 1.11007 1.12280 1.12845 1.13892 1.14927 1.16077 1.16713 1.17864 1.19017 1.21144 1.21742 1.22220 1.23717 1.25526 1.29307 1.29892 1.33736 1.37210 1.38055 1.38952 1.45236 1.49478 1.53063 1.59526 1.78593 1.81593 1.83291 1.84851 1.85216 2.16606 2.19740 22.21265 22.33828 22.36293 22.41153 22.48419 22.52174 22.54215 22.55367 22.56301 22.56803 22.60361 22.62959 22.65601 22.66409 22.67425 22.68597 22.69190 22.70463 22.77139 22.78560 31.53336 41.55999 52.89602 52.91227 52.92398 52.92695 53.05053 53.06067 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 F F F F F F O N 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 -0.161883 -0.160291 -0.161929 -0.164843 -0.162352 -0.159050 -0.298634 -0.350543 0.035565 -0.250040 -0.461756 -0.339967 -0.426698 0.434999 -0.357188 -0.409063 -0.450439 0.441711 -0.218291 -0.229777 -0.491014 -0.483905 -0.249653 0.326398 0.336571 -0.492472 0.240971 0.245146 0.204138 0.195767 0.223608 0.204990 0.192780 0.226885 0.174289 0.219382 0.270027 0.210353 0.211007 0.281382 0.228752 0.234541 0.223798 0.267929 0.324568 0.229424 0.294807 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 F F F F F F O N C C C C C C C C C C C C C C C C C C C C -0.161883 -0.160291 -0.161929 -0.164843 -0.162352 -0.159050 -0.298634 -0.080516 0.239703 -0.054273 -0.033157 0.079698 -0.033027 0.434999 0.064171 -0.127681 -0.221687 0.441711 0.016250 -0.005978 -0.223085 -0.159337 -0.020229 0.326398 0.336571 -0.197665 0.240971 0.245146 0.00000 2.04515492e+00 -1.41914345e+00 6.23765025e-01 2.41289842e+02 -1.21213927e+01 2.42104934e+02 8.39780716e+00 1.69328943e+00 1.82064597e+02 -8.2488 -3.9279 -0.0007 0.0003 0.0007 3.2251 4.9472 9.5938 11.3906 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 1.4093 9.3768 11.2810 20.8997 36.5828 48.9906 63.0501 74.8397 93.3902 95.6715 106.8360 127.3498 138.3683 175.2728 190.1339 210.4635 224.8089 246.9463 262.6472 269.9857 286.4636 289.5148 312.0986 319.7784 344.7204 363.5183 389.2078 404.6691 409.6158 431.6745 440.8662 456.7789 472.5682 498.1053 504.5615 536.4680 557.2129 560.8502 597.2342 607.8873 613.8244 624.0155 633.5266 635.5566 648.0884 703.5929 710.4653 733.6077 762.4027 786.6461 806.9729 828.4225 860.4053 862.7510 876.6025 893.3610 899.1741 919.6141 924.9484 927.3975 956.0504 960.0751 983.6349 986.6441 988.9941 990.3637 992.2941 997.3023 1004.5279 1013.7866 1021.5857 1026.6048 1030.6202 1036.3436 1053.1947 1073.5567 1085.2046 1087.0765 1097.7347 1112.1192 1142.9280 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