Gaussian 09 GINC-KIMIK2029 CBGUSER 000288944 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 282.2307999999998 0 1 AuxInfo=1/0/N:18,23,7,15,16,21,22,5,6,12,13,19,20,3,4,11,8,10,17,9,14,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,18.3,19.3,20.3,21.3,23.1/rA:46O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s9;s10;s10;s1s11;s12;s13;s14;s15s16;s17;s17;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12325.inp" -scrdir="/scratch/" chk=000288944.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 000288944 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 16 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 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 14 3 4 8 5 24 25 6 26 27 7 28 29 7 30 31 32 33 9 34 35 10 11 12 13 14 36 15 37 16 38 17 18 39 18 40 19 20 41 21 42 22 43 23 44 23 45 46 1.2143 1.5008 1.5022 1.502 1.5376 1.1122 1.1111 1.5378 1.111 1.1121 1.5334 1.1084 1.1051 1.5334 1.1051 1.1086 1.1063 1.1057 1.5177 1.1153 1.1122 1.4818 1.3393 1.4043 1.4037 1.4886 1.0915 1.397 1.0928 1.3968 1.0937 1.4958 1.3986 1.0888 1.3989 1.0883 1.4017 1.4042 1.0882 1.3977 1.0929 1.3965 1.0932 1.3989 1.0884 1.3992 1.0885 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 5 5 24 2 2 2 6 6 26 3 3 3 7 7 28 4 4 4 7 7 30 5 5 5 6 6 32 2 2 2 9 9 34 8 8 10 9 9 12 9 9 14 10 10 15 10 10 16 1 1 11 12 12 18 13 13 18 14 14 19 15 15 16 17 17 21 17 17 22 19 19 23 20 20 23 21 21 22 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 8 8 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 7 30 31 30 31 31 6 32 33 32 33 33 9 34 35 34 35 35 10 11 11 12 13 13 14 36 36 15 37 37 16 38 38 11 17 17 18 39 39 18 40 40 19 20 20 16 41 41 21 42 42 22 43 43 23 44 44 23 45 45 22 46 46 111.0626 110.9674 110.1352 109.8021 107.8233 112.7243 109.4003 109.9133 107.0785 109.7545 112.7492 107.7686 109.8817 109.3779 107.2123 111.1352 109.3787 109.5977 109.6091 110.5636 106.4389 111.1423 109.5998 109.3587 110.5725 109.6098 106.4395 109.8623 110.2036 110.1965 110.2121 110.1848 106.1231 108.9128 109.2299 113.4246 108.7311 110.5728 105.841 115.9362 120.9732 123.0854 120.011 120.1742 119.8143 125.0025 122.2986 112.6838 119.9457 119.9783 120.0732 119.9369 119.603 120.4601 121.5053 121.7597 116.6735 120.1639 119.7577 120.0775 120.1891 119.8323 119.9785 121.6865 118.4263 119.8814 119.9488 120.011 120.04 119.8892 120.2055 119.9015 120.0799 119.2794 120.6395 120.1027 119.8757 120.0212 119.9019 119.9895 120.1078 120.14 119.9395 119.9202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 2 2 34 34 35 35 8 8 11 11 8 8 10 10 9 9 13 13 9 9 12 12 9 9 36 36 10 10 37 37 10 10 38 38 1 1 11 11 12 12 39 39 13 13 40 40 14 14 20 20 14 14 19 19 17 17 42 42 17 17 43 43 19 19 44 44 20 20 45 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 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 23 23 23 23 23 23 23 23 5 24 25 5 24 25 6 26 27 6 26 27 9 34 35 9 34 35 7 28 29 7 28 29 7 28 29 7 30 31 7 30 31 7 30 31 6 32 33 6 32 33 6 32 33 5 32 33 5 32 33 5 32 33 10 11 10 11 10 11 12 13 12 13 14 36 14 36 15 37 15 37 16 38 16 38 1 17 1 17 18 39 18 39 18 40 18 40 19 20 19 20 16 41 16 41 15 41 15 41 21 42 21 42 22 43 22 43 23 44 23 44 23 45 23 45 22 46 22 46 21 46 21 46 -59.8127 -178.9304 63.0935 177.325 58.2072 -59.7688 59.8056 -63.0425 178.8372 -176.8535 60.2984 -57.8219 -80.2792 161.0989 43.3115 156.3244 37.7025 -80.0849 57.4193 -63.7378 179.9241 175.5643 54.4071 -61.931 -67.1303 171.7126 55.3745 -57.4195 -179.9418 63.7297 67.1073 -55.4149 -171.7435 -175.4565 62.0212 -54.3073 -55.126 66.5001 -176.7134 65.8959 -172.478 -55.6915 -177.0706 -55.4445 61.342 55.1514 -66.4697 176.7458 177.1096 55.4886 -61.2959 -65.8504 172.5286 55.744 -84.4672 96.3373 34.4671 -144.7284 150.2612 -28.9343 -124.1167 55.6266 55.0601 -125.1966 178.7252 0.2435 -0.4114 -178.8931 179.5512 -1.0506 -0.193 179.2052 -179.8738 0.0926 -0.13 179.8364 -91.7319 91.0732 86.8772 -90.3177 0.3042 179.9581 -179.0933 0.5605 0.3431 -179.6595 -179.6231 0.3744 159.0679 -20.0508 -23.7449 157.1365 -0.0921 179.7673 -179.7448 0.1146 -0.2327 179.908 179.7699 -0.0894 -179.6116 -0.3219 -0.5055 178.7842 179.9663 0.3411 0.8312 -178.794 -0.0928 179.6946 -179.3848 0.4027 -0.5559 179.7763 179.0642 -0.6037 0.3697 -179.8504 -179.4175 0.3625 -0.0443 -179.8243 179.6232 -0.1568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 276 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 86457 LenC2= 15122 LenP2D= 47432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.58D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00487 0.00536 0.00541 0.00708 0.00725 0.01058 0.01287 0.01492 0.01717 0.01788 0.01852 0.02004 0.02055 0.02070 0.02080 0.02089 0.02095 0.02103 0.02105 0.02108 0.02111 0.02111 0.02112 0.02116 0.02119 0.02120 0.02154 0.02214 0.02701 0.02905 0.03897 0.04014 0.04248 0.04415 0.04713 0.04878 0.04995 0.05449 0.05556 0.05807 0.06019 0.06216 0.06637 0.07875 0.07959 0.07995 0.08435 0.08901 0.09056 0.09161 0.09859 0.11963 0.12330 0.13431 0.14701 0.15138 0.15705 0.15945 0.15988 0.15999 0.16000 0.16000 0.16002 0.16018 0.16029 0.16040 0.16091 0.18405 0.20597 0.21188 0.21947 0.21999 0.22001 0.22027 0.22986 0.23476 0.23615 0.23884 0.24707 0.25573 0.27475 0.27620 0.28339 0.28530 0.28958 0.29454 0.30292 0.31310 0.31555 0.31880 0.32227 0.32265 0.32391 0.32430 0.32499 0.32594 0.32750 0.32768 0.32984 0.33040 0.33091 0.33124 0.33276 0.33720 0.34362 0.34425 0.34465 0.34500 0.34886 0.34952 0.34994 0.35002 0.35015 0.35027 0.35535 0.37924 0.41008 0.41631 0.41972 0.42178 0.44126 0.45215 0.45499 0.45531 0.45743 0.45864 0.45938 0.46184 0.47763 0.61456 0.81855 RFO step: Lambda=-6.02711353D-08. 1 2 3 0.00177201 0.00000121 0.00000000 0.00000048 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 2.41119 2.80811 2.81194 2.81459 2.91327 2.08771 2.12222 2.91385 2.12105 2.09067 2.92032 2.09304 2.09169 2.92097 2.09184 2.09300 2.09740 2.09048 2.89857 2.09077 2.11435 2.81731 2.59552 2.69117 2.69152 2.82828 2.07852 2.66528 2.06999 2.66598 2.07093 2.84169 2.67256 2.07052 2.67403 2.07141 2.68280 2.68634 2.07098 2.66671 2.06830 2.66118 2.06968 2.67282 2.07027 2.67712 2.07043 2.07118 1.94736 1.96511 1.94963 1.93880 1.89534 1.92874 1.92640 1.90606 1.86723 1.93930 1.93535 1.88945 1.90337 1.92243 1.87283 1.93343 1.90003 1.90665 1.91255 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0.00001 0.00002 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00016 0.00015 0.00017 0.00017 0.00016 0.00018 -0.00020 -0.00025 -0.00021 -0.00022 -0.00027 -0.00023 -0.00092 -0.00084 -0.00083 -0.00092 -0.00084 -0.00083 0.00003 -0.00003 -0.00001 0.00002 -0.00004 -0.00002 0.00013 0.00007 0.00009 0.00009 0.00003 0.00003 0.00016 0.00010 0.00010 0.00010 0.00004 0.00004 -0.00011 -0.00011 -0.00011 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 0.00002 0.00001 0.00002 0.00011 0.00009 0.00011 0.00010 0.00008 0.00009 -0.00086 -0.00103 -0.00090 -0.00106 -0.00093 -0.00110 0.00036 0.00058 0.00056 0.00077 0.00012 -0.00022 -0.00007 -0.00041 -0.00004 -0.00038 -0.00024 -0.00059 0.00006 0.00001 0.00027 0.00022 0.00208 0.00187 0.00242 0.00220 0.00006 -0.00007 0.00040 0.00027 -0.00010 -0.00006 -0.00005 -0.00001 -0.00171 -0.00135 -0.00148 -0.00112 0.00012 -0.00014 0.00024 -0.00001 -0.00010 0.00016 -0.00013 0.00012 0.00037 0.00018 0.00000 -0.00018 -0.00032 -0.00021 0.00003 0.00013 -0.00003 -0.00015 0.00015 0.00004 -0.00002 -0.00007 -0.00013 -0.00018 0.00004 0.00001 0.00015 0.00013 -0.00001 0.00002 0.00004 0.00006 2.41114 2.80812 2.81199 2.81468 2.91326 2.08768 2.12219 2.91386 2.12104 2.09065 2.92031 2.09305 2.09169 2.92095 2.09186 2.09300 2.09742 2.09050 2.89861 2.09076 2.11438 2.81729 2.59549 2.69115 2.69154 2.82842 2.07855 2.66530 2.07003 2.66602 2.07093 2.84165 2.67260 2.07053 2.67404 2.07142 2.68278 2.68632 2.07100 2.66673 2.06832 2.66122 2.06969 2.67286 2.07028 2.67713 2.07044 2.07120 1.94737 1.96508 1.94963 1.93882 1.89531 1.92862 1.92641 1.90612 1.86728 1.93940 1.93536 1.88942 1.90335 1.92239 1.87280 1.93345 1.90006 1.90660 1.91257 1.93243 1.87760 1.93458 1.90720 1.89904 1.93296 1.91111 1.87775 1.92011 1.90754 1.93096 1.90812 1.92940 1.86678 1.96999 1.87163 1.94129 1.90264 1.90223 1.87308 2.04831 2.05729 2.17477 2.10464 2.10969 2.06786 2.27628 2.04914 1.95360 2.10807 2.08667 2.08794 2.10436 2.06157 2.11704 2.05627 2.09559 2.12879 2.09860 2.08863 2.09592 2.10160 2.08846 2.09312 2.14212 2.05900 2.08098 2.08556 2.09789 2.09970 2.09870 2.09150 2.09298 2.10299 2.06150 2.11867 2.09748 2.09170 2.09400 2.09386 2.09488 2.09444 2.09228 2.09510 2.09580 -1.02242 3.13911 1.09607 3.05234 0.93069 -1.11235 1.01943 -1.10055 3.13259 -3.04692 1.11629 -0.93376 -1.25263 2.93490 0.89185 2.82335 0.72769 -1.31536 0.98612 -1.11809 3.11933 3.08949 0.98528 -1.06048 -1.14550 3.03347 0.98771 -0.97998 -3.11501 1.12248 1.15862 -0.97641 -3.02211 -3.07366 1.07449 -0.97121 -0.94468 1.15054 -3.08153 1.15209 -3.03588 -0.98476 -3.06274 -0.96752 1.08360 0.94214 -1.15273 3.07991 3.06210 0.96722 -1.08332 -1.15313 3.03519 0.98464 -1.36204 1.85628 0.71572 -2.34914 2.75506 -0.30981 -2.38964 0.70334 0.66954 -2.52067 -3.13875 0.10982 0.08565 -2.94897 3.11942 0.01204 0.02529 -3.08209 -3.11937 0.04396 -0.02538 3.13794 -2.33669 0.88131 0.70254 -2.36264 -0.00839 -3.14039 3.09897 -0.03303 0.00865 -3.12844 3.12781 -0.00928 -2.83764 0.25327 0.22586 -2.96642 -0.00888 3.14112 3.12308 -0.01010 0.00874 -3.14126 -3.13737 -0.00419 3.09510 -0.04237 0.00481 -3.13266 -3.10532 0.02828 -0.01259 3.12102 0.00517 -3.13896 -3.14055 -0.00150 0.01035 -3.13458 -3.12299 0.01527 -0.00749 3.13706 3.13665 -0.00200 -0.00026 3.13838 -3.13852 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.006099 0.001772 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.554908e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 14 3 4 8 5 24 25 6 26 27 7 28 29 7 30 31 32 33 9 34 35 10 11 12 13 14 36 15 37 16 38 17 18 39 18 40 19 20 41 21 42 22 43 23 44 23 45 46 1.2759 1.486 1.488 1.4894 1.5416 1.1048 1.123 1.5419 1.1224 1.1063 1.5454 1.1076 1.1069 1.5457 1.107 1.1076 1.1099 1.1062 1.5339 1.1064 1.1189 1.4909 1.3735 1.4241 1.4243 1.4967 1.0999 1.4104 1.0954 1.4108 1.0959 1.5038 1.4143 1.0957 1.415 1.0961 1.4197 1.4215 1.0959 1.4112 1.0945 1.4082 1.0952 1.4144 1.0955 1.4167 1.0956 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 2 2 2 5 5 24 2 2 2 6 6 26 3 3 3 7 7 28 4 4 4 7 7 30 5 5 5 6 6 32 2 2 2 9 9 34 8 8 10 9 9 12 9 9 14 10 10 15 10 10 16 1 1 11 12 12 18 13 13 18 14 14 19 15 15 16 17 17 21 17 17 22 19 19 23 20 20 23 21 21 22 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 8 8 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 7 30 31 30 31 31 6 32 33 32 33 33 9 34 35 34 35 35 10 11 11 12 13 13 14 36 36 15 37 37 16 38 38 11 17 17 18 39 39 18 40 40 19 20 20 16 41 41 21 42 42 22 43 43 23 44 44 23 45 45 22 46 46 111.5752 112.5924 111.7053 111.0848 108.5949 110.5087 110.3746 109.2094 106.9842 111.1139 110.8873 108.2575 109.0549 110.1469 107.3051 110.7775 108.8638 109.2428 109.5808 110.721 107.5793 110.844 109.2713 108.8092 110.7497 109.5 107.5877 110.0154 109.2926 110.6355 109.3275 110.5459 106.9596 112.8705 107.2367 111.2268 109.0175 108.9871 107.3203 117.3597 117.8657 124.6129 120.5928 120.8728 118.4769 130.4305 117.399 111.9302 120.785 119.5581 119.6275 120.5721 118.1158 121.3 117.7987 120.0696 121.9858 120.2405 119.6696 120.0875 120.4135 119.6598 119.9261 122.7394 117.9687 119.2283 119.4934 120.2005 120.3042 120.2486 119.8335 119.9174 120.4931 118.1129 121.3923 120.1764 119.8461 119.9774 119.97 120.0272 120.0025 119.8791 120.0397 120.081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 2 2 34 34 35 35 8 8 11 11 8 8 10 10 9 9 13 13 9 9 12 12 9 9 36 36 10 10 37 37 10 10 38 38 1 1 11 11 12 12 39 39 13 13 40 40 14 14 20 20 14 14 19 19 17 17 42 42 17 17 43 43 19 19 44 44 20 20 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 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 23 23 23 23 23 23 23 5 24 25 5 24 25 6 26 27 6 26 27 9 34 35 9 34 35 7 28 29 7 28 29 7 28 29 7 30 31 7 30 31 7 30 31 6 32 33 6 32 33 6 32 33 5 32 33 5 32 33 5 32 33 10 11 10 11 10 11 12 13 12 13 14 36 14 36 15 37 15 37 16 38 16 38 1 17 1 17 18 39 18 39 18 40 18 40 19 20 19 20 16 41 16 41 15 41 15 41 21 42 21 42 22 43 22 43 23 44 23 44 23 45 23 45 22 46 22 46 21 46 21 -58.5898 179.849 62.7905 174.8768 53.3155 -63.7429 58.4202 -63.0423 179.4963 -174.5632 63.9742 -53.4872 -71.7178 168.2056 51.1466 161.8185 41.7419 -75.3171 56.4986 -64.0605 178.725 177.0134 56.4543 -60.7602 -65.6398 173.8011 56.5866 -56.1539 -178.4788 64.3115 66.3746 -55.9503 -173.16 -176.1135 61.5616 -55.6481 -54.1198 65.9275 -176.5523 66.0122 -173.9404 -56.4202 -175.4791 -55.4317 62.0885 53.9793 -66.0469 176.4646 175.4389 55.4127 -62.0758 -66.0749 173.8989 56.4104 -77.9896 106.416 41.0593 -134.5351 157.9065 -17.6879 -136.9372 40.2653 38.3297 -144.4677 -179.8438 6.3049 4.9112 -168.94 178.7316 0.7116 1.4631 -176.5569 -178.7301 2.518 -1.4696 179.7786 -134.0021 50.3884 40.114 -135.4955 -0.4838 -179.927 177.5349 -1.9083 0.5012 -179.2426 179.2128 -0.5311 -162.4866 14.5884 13.0254 -169.8996 -0.5153 179.9812 178.9255 -0.578 0.5065 -179.9905 -179.7503 -0.2473 177.3153 -2.4381 0.2755 -179.4778 -177.9038 1.6327 -0.7229 178.8136 0.2979 -179.8409 -179.949 -0.0878 0.5943 -179.594 -178.9268 0.885 -0.4311 179.7394 179.7079 -0.1216 -0.0143 179.8152 -179.8261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2307999999998 AuxInfo=1/0/N:18,23,7,15,16,21,22,5,6,12,13,19,20,3,4,11,8,10,17,9,14,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,18.3,19.3,20.3,21.3,23.1/rA:46O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s9;s10;s10;s1s11;s12;s13;s14;s15s16;s17;s17;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.599691 0.000000 5.732340 1.500806 0.000000 6.976394 1.502174 2.475763 0.000000 6.990213 2.486003 1.537612 2.929192 0.000000 8.055426 2.486514 2.928730 1.537763 2.510067 0.000000 8.182956 2.935823 2.532973 2.533172 1.533424 1.533384 0.000000 4.632571 1.501967 2.474180 2.462880 3.829213 3.821660 4.344031 0.000000 3.271677 2.457073 3.122781 3.750333 4.430341 4.898851 5.301670 1.517741 0.000000 3.580877 3.235140 4.198819 4.332962 5.252358 5.361357 6.023585 2.542940 1.481799 0.000000 2.362111 3.309715 3.405215 4.712535 4.748293 5.770958 5.861226 2.487826 1.339252 2.481120 0.000000 3.230332 4.578927 5.509801 5.611089 6.629173 6.714473 7.416014 3.648897 2.499866 1.404290 3.110243 0.000000 4.822817 3.194598 4.293088 4.069669 4.984591 4.790360 5.602201 3.097448 2.501371 1.403657 3.580268 2.429475 0.000000 1.214265 4.638858 4.666708 6.084304 5.844368 7.043129 7.090409 3.898593 2.509316 3.002125 1.488606 3.131933 4.103720 0.000000 4.296240 5.576803 6.615174 6.469698 7.578150 7.449393 8.285999 4.816146 3.781450 2.425304 4.448109 1.396973 2.799527 4.288701 0.000000 5.586987 4.514414 5.644847 5.196596 6.194803 5.782998 6.717328 4.415787 3.782128 2.424521 4.785993 2.798950 1.396827 5.037141 2.422099 0.000000 2.371446 5.089207 4.898812 6.585721 5.757226 7.265242 7.147553 4.756767 3.408756 3.692985 2.540145 3.984000 4.402609 1.495766 4.880643 5.222345 0.000000 5.370983 5.552683 6.673909 6.296643 7.394259 7.050395 7.984870 5.129111 4.282555 2.800768 5.139368 2.423073 2.423454 5.116600 1.398644 1.398876 5.433709 0.000000 3.610072 4.510246 4.259613 5.964061 4.813567 6.390104 6.217564 4.592149 3.445129 3.649528 2.949429 4.319665 3.927470 2.530743 5.105723 4.774456 1.401699 5.305179 0.000000 2.837976 6.482103 6.197142 7.981304 6.981247 8.624431 8.424241 6.122597 4.752939 4.947189 3.787340 4.983568 5.654547 2.491694 5.716879 6.303564 1.404151 6.334927 2.428484 0.000000 4.776311 5.553238 5.158978 6.930172 5.359175 7.101027 6.785044 5.859328 4.799239 4.880123 4.332098 5.513331 4.905449 3.806575 6.099005 5.551464 2.423004 6.116916 1.397709 2.797794 0.000000 4.225156 7.244070 6.842828 8.724063 7.363977 9.160449 8.847284 7.120579 5.809078 5.914586 4.939762 6.049978 6.373731 3.781617 6.622677 6.912972 2.426451 7.032195 2.802508 1.396543 2.424933 0.000000 5.022192 6.846300 6.396392 8.261695 6.648546 8.480463 8.111157 7.007933 5.827023 5.885733 5.157608 6.274810 6.054592 4.293177 6.790383 6.581891 2.797849 6.934416 2.423212 2.419963 1.398928 1.399172 0.000000 4.884120 2.123994 1.112238 3.424037 2.176570 3.920227 3.491371 2.679858 2.760607 3.886203 2.680032 5.107105 4.156988 3.763870 6.255416 5.507959 3.865943 6.425006 3.279511 5.123104 4.217880 5.765433 5.384968 0.000000 6.054214 2.185240 1.111094 2.795609 2.182328 3.381513 2.841017 2.767381 3.631526 4.893761 3.754144 6.112524 5.176448 5.093534 7.312679 6.552931 5.496177 7.502951 5.053388 6.736285 5.993669 7.463306 7.138448 1.788146 0.000000 7.324013 2.186674 2.795867 1.110989 3.381540 2.181977 2.840544 2.757407 4.222047 5.018425 5.049361 6.211430 4.979363 6.505193 7.172252 6.142304 7.142649 7.144769 6.652236 8.517538 7.675854 9.335574 8.962158 3.802619 2.658468 0.000000 7.133540 2.124334 3.423086 1.112060 3.919668 2.176280 3.491106 2.661272 3.871758 4.128781 5.032683 5.290972 3.750717 6.342272 5.987866 4.690789 6.933100 5.734767 6.367439 8.336544 7.375251 9.127423 8.702980 4.234613 3.801958 1.789460 0.000000 6.923865 2.758125 2.173466 3.351922 1.108446 2.797782 2.172762 4.128190 4.452128 5.008036 4.825627 6.381135 4.527847 5.738227 7.187908 5.611695 5.444375 6.861566 4.316798 6.640362 4.695080 6.888859 6.034544 2.468197 3.092331 4.068393 4.149587 0.000000 7.346148 3.443591 2.173784 3.931116 1.105088 3.478071 2.182437 4.638748 5.135363 6.072608 5.198344 7.407386 5.909981 6.192845 8.412105 7.131773 5.979864 8.294192 5.057256 7.077360 5.444586 7.354356 6.621698 2.518851 2.483597 4.205356 4.968974 1.772898 0.000000 9.035161 3.444414 3.930956 2.173927 3.478144 1.105066 2.182499 4.628260 5.823973 6.234884 6.752427 7.538869 5.625743 8.063586 8.211112 6.507275 8.346165 7.759946 7.487645 9.713613 8.191845 10.262983 9.575293 4.969613 4.205824 2.483470 2.519181 3.812242 4.332966 0.000000 8.044425 2.757920 3.350798 2.173451 2.797460 1.108597 2.172849 4.120164 4.938769 5.126760 5.877478 6.473060 4.301853 7.006904 7.044744 5.130056 7.085072 6.470648 6.093034 8.422519 6.690763 8.861995 8.089024 4.149822 4.067837 3.092042 2.467026 2.628561 3.812146 1.773007 0.000000 8.538533 3.390456 2.836869 2.836931 2.178784 2.178858 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0.00252 1.17441 0.81411 0.75855 0.52518 0.92948 0.78148 0.90159 0.02479 0.20029 0.12457 0.51607 0.24770 0.51405 0.30217 0.51478 0.29979 0.51504 0.27030 0.51200 0.28713 0.51471 0.28790 0.51479 0.28844 0.51191 0.28434 0.51438 0.29109 0.51605 0.26851 0.51020 0.26030 0.51350 0.27216 0.51420 0.21759 0.51467 0.20543 0.51155 0.20364 0.51946 0.24804 0.52032 0.25176 0.51995 0.25004 0.51467 0.23459 0.51272 0.21692 0.51921 0.24584 0.51901 0.24531 0.51883 0.24648 -1.6292 -2.7735 1.8685 3.7200 -125.9600 -131.6903 -135.0530 -0.4879 6.5740 3.7240 4.9411 -0.7892 -4.1519 -0.4879 6.5740 3.7240 85.6792 51.0947 57.4466 2.6767 -19.1659 29.9053 2.2059 -8.9651 21.6528 -6.6794 -5154.6922 -3524.8496 -1372.3138 -484.6727 59.3752 -436.7949 122.4426 16.6310 117.3724 -1621.1467 -1145.9236 -817.3559 11.6578 -16.0117 -229.0140 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:18,23,7,15,16,21,22,5,6,12,13,19,20,3,4,11,8,10,17,9,14,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,18.3,19.3,20.3,21.3,23.1/rA:46O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s9;s10;s10;s1s11;s12;s13;s14;s15s16;s17;s17;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.821742 0.000000 5.738475 1.485988 0.000000 7.147364 1.488014 2.459379 0.000000 7.080510 2.496611 1.541636 2.933549 0.000000 8.297229 2.498959 2.933308 1.541944 2.532304 0.000000 8.274586 2.947225 2.540683 2.542236 1.545369 1.545712 0.000000 4.792657 1.489415 2.475291 2.464111 3.837558 3.831122 4.363139 0.000000 3.591882 2.519296 3.117644 3.816948 4.454193 4.984915 5.355170 1.533857 0.000000 4.235422 3.272367 4.102941 4.445969 5.160558 5.447829 6.023655 2.584039 1.490859 0.000000 2.376816 3.447864 3.532357 4.789677 4.940969 5.932954 6.020174 2.491701 1.373491 2.536813 0.000000 3.985694 4.666972 5.442936 5.805323 6.536515 6.852676 7.445059 3.785294 2.532157 1.424108 3.095387 0.000000 5.593800 3.177741 4.163125 4.122188 4.857668 4.824827 5.556886 3.061685 2.535836 1.424292 3.746031 2.447640 0.000000 1.275948 4.817780 4.753724 6.220496 6.024045 7.272048 7.261207 3.949205 2.606293 3.193779 1.496663 3.187972 4.468966 0.000000 5.181716 5.661798 6.524426 6.687344 7.443772 7.594277 8.296794 4.952400 3.829065 2.464419 4.478908 1.410403 2.825550 4.427680 0.000000 6.497852 4.514610 5.503060 5.294124 6.024954 5.832624 6.656955 4.423819 3.830204 2.462295 4.949310 2.821287 1.410775 5.421056 2.443960 0.000000 2.410825 5.340656 5.181219 6.815665 6.177753 7.640833 7.550037 4.783409 3.340215 3.438832 2.624048 3.333640 4.442879 1.503757 4.246003 5.160446 0.000000 6.330795 5.606728 6.555739 6.479072 7.229749 7.161738 7.960418 5.218376 4.342170 2.851571 5.252171 2.449188 2.452306 5.409968 1.414257 1.415034 5.080518 0.000000 3.692339 4.836895 4.582329 6.307002 5.294499 6.884618 6.716428 4.672805 3.384613 3.328750 3.077962 3.616159 3.915246 2.566298 4.363487 4.612739 1.419674 4.812005 0.000000 2.829673 6.751627 6.590590 8.221425 7.542715 9.044326 8.943555 6.134875 4.651816 4.568482 3.886748 4.090021 5.557830 2.507421 4.723701 6.036658 1.421547 5.672648 2.450948 0.000000 4.849278 5.930314 5.622989 7.350798 6.045716 7.724519 7.488712 5.944919 4.699128 4.388244 4.487377 4.531226 4.687281 3.851283 4.923468 5.065975 2.454645 5.176571 1.411162 2.824769 0.000000 4.229741 7.571400 7.352147 9.044489 8.088143 9.697032 9.536792 7.148657 5.677293 5.384753 5.075029 4.911557 6.121264 3.811947 5.237984 6.383557 2.456738 5.977799 2.829506 1.408234 2.450280 0.000000 5.067813 7.220733 6.939836 8.663069 7.433058 9.109264 8.888417 7.070252 5.699130 5.311089 5.319942 5.103671 5.746262 4.339484 5.330570 5.946685 2.837301 5.748714 2.449176 2.446074 1.414395 1.416672 0.000000 4.896943 2.115576 1.104771 3.405792 2.187028 3.933711 3.503131 2.660323 2.718012 3.709482 2.848625 4.930734 3.981938 3.864256 6.048652 5.304066 4.168818 6.210083 3.569294 5.559153 4.640635 6.301333 5.919110 0.000000 5.837677 2.153761 1.123029 2.752926 2.185659 3.357556 2.827827 2.779939 3.611070 4.828929 3.776148 6.098797 5.077457 5.041155 7.287802 6.458047 5.696111 7.447662 5.299979 7.079361 6.422096 7.954639 7.672321 1.790682 0.000000 7.288789 2.159842 2.760935 1.122411 3.365666 2.183449 2.833295 2.773083 4.259167 5.138737 5.024525 6.440519 5.043601 6.504072 7.441596 6.273071 7.281050 7.377531 6.912996 8.686228 8.046840 9.611091 9.330480 3.755807 2.577961 0.000000 7.423598 2.114156 3.403879 1.106334 3.929619 2.185564 3.503578 2.641783 3.959483 4.327325 5.103769 5.588127 3.897030 6.520118 6.337764 4.913476 7.137472 6.059497 6.698122 8.500179 7.737017 9.337179 9.000840 4.216802 3.750253 1.795141 0.000000 7.205665 2.770472 2.169685 3.350729 1.107590 2.819051 2.182242 4.118589 4.487722 4.887983 5.095454 6.232139 4.369092 6.045352 6.976563 5.379711 5.959932 6.616333 4.896834 7.277106 5.462482 7.669230 6.874027 2.487930 3.095588 4.054086 4.161325 0.000000 7.292908 3.445314 2.174068 3.930587 1.106874 3.501481 2.196307 4.640930 5.125923 5.932850 5.358533 7.249133 5.752442 6.300543 8.203429 6.917877 6.394428 8.063755 5.506610 7.698247 6.171053 8.188442 7.514003 2.521175 2.485163 4.175925 4.972909 1.786748 0.000000 9.240050 3.447958 3.929717 2.174766 3.501686 1.106954 2.197035 4.631325 5.906938 6.359223 6.875465 7.734999 5.704533 8.261219 8.437254 6.628071 8.699324 7.958492 7.978042 10.105567 8.824146 10.783844 10.206777 4.975271 4.165699 2.479074 2.524572 3.841836 4.358018 0.000000 8.458567 2.773785 3.352022 2.169231 2.818465 1.107570 2.181486 4.113679 5.040094 5.205843 6.105829 6.579889 4.332190 7.345111 7.145990 5.154139 7.531331 6.539750 6.654512 8.892314 7.353329 9.424276 8.736092 4.170934 4.048763 3.092873 2.479495 2.653183 3.840701 1.786893 0.000000 8.438028 3.374539 2.826591 2.829850 2.180233 2.180987 1.109897 4.605750 5.728891 6.601430 6.250995 8.005253 6.312700 7.540542 8.969669 7.499980 7.992798 8.754760 7.293197 9.392610 8.165391 10.084843 9.536537 3.837338 2.655456 2.663825 3.844052 3.094157 2.499109 2.500338 3.093952 0.000000 9.212274 3.944661 3.505594 3.506097 2.194738 2.193901 1.106235 5.401458 6.312180 6.858334 6.987306 8.274098 6.245696 8.157272 9.028300 7.217583 8.308772 8.567873 7.351089 9.670131 7.964326 10.144036 9.373271 4.352548 3.843053 3.846447 4.350517 2.507042 2.560161 2.559521 2.504653 1.780989 0.000000 5.429303 2.102155 3.397110 2.540329 4.596008 3.986919 4.857212 1.106390 2.163979 2.722630 3.283762 3.789639 3.023200 4.659014 4.795753 4.216214 5.499001 4.979300 5.435579 6.780665 6.659746 7.792431 7.742488 3.705865 3.697649 2.891261 2.236767 4.802032 5.506435 4.617311 4.194619 5.124731 5.860600 0.000000 4.662965 2.162623 2.693118 2.871469 4.166030 4.286895 4.631639 1.118868 2.172860 3.484354 2.568412 4.516905 4.149785 4.048897 5.789046 5.507083 5.123809 6.211125 5.201928 6.441930 6.547816 7.568418 7.616444 2.910124 2.527182 2.729301 3.193301 4.687599 4.805289 4.984351 4.801653 4.609511 5.726255 1.792497 0.000000 2.610771 3.583744 3.460160 4.779487 4.945980 5.971613 5.937555 2.627207 2.118178 3.499252 1.099906 4.112404 4.628947 2.163198 5.514904 5.908804 3.440312 6.285029 3.925184 4.625304 5.325072 5.859888 6.152909 2.909107 3.364601 4.768288 5.208131 5.328958 5.254255 6.846264 6.336005 5.971563 6.953968 3.491540 2.225380 0.000000 3.179403 5.160551 5.813099 6.334454 7.050300 7.500755 8.008919 4.067251 2.743236 2.183355 2.859379 1.095393 3.441708 2.676080 2.171782 3.915993 3.106263 3.438303 3.807349 3.699971 4.820633 4.730568 5.213738 5.226055 6.312391 6.818944 6.173795 6.869988 7.677332 8.379458 7.354396 8.456033 8.902705 4.146316 4.559297 3.781201 0.000000 6.087826 2.407950 3.421490 3.238235 3.930101 3.770158 4.514209 2.773643 2.724232 2.168111 3.976849 3.432824 1.095886 4.920079 3.921244 2.190355 4.951301 3.452828 4.247085 6.189364 5.025223 6.743071 6.240854 3.457863 4.393628 4.247244 3.128235 3.440482 4.895925 4.674377 3.248843 5.318513 5.173550 2.828369 3.879877 4.693024 4.336986 0.000000 5.422795 6.695786 7.525911 7.727243 8.488666 8.675976 9.372428 5.885727 4.703171 3.453096 5.164239 2.172470 3.921152 4.874095 1.095674 3.439093 4.658626 2.180433 4.983941 4.831509 5.433401 5.285998 5.572097 6.994875 8.244674 8.438085 7.353634 8.029847 9.213438 9.508708 8.238451 10.023293 10.114196 5.709047 6.637155 6.176791 2.494480 5.016822 0.000000 7.532388 4.909684 5.899187 5.485034 6.169317 5.766323 6.652024 5.087050 4.707152 3.452065 5.879351 3.917425 2.173083 6.413962 3.438375 1.096141 6.078210 2.179784 5.361615 6.956426 5.651991 7.176689 6.578401 5.820852 6.907602 6.540766 5.065228 5.418268 7.091291 6.481450 4.932409 7.579762 7.069957 4.835049 6.200904 6.795515 5.012077 2.522600 4.347015 0.000000 7.273289 6.612965 7.572690 7.406362 8.150938 7.995700 8.837523 6.282148 5.438078 3.947479 6.327239 3.442412 3.445577 6.395903 2.181844 2.183655 5.957225 1.095915 5.665181 6.389049 5.829513 6.527576 6.260182 7.239609 8.493910 8.339084 6.926646 7.465196 8.988601 8.745266 7.288473 9.678937 9.373623 5.984641 7.285253 7.368812 4.342705 4.361672 2.514836 2.514876 0.000000 4.036261 3.817625 3.536312 5.275298 4.225930 5.801681 5.627582 3.850102 2.779915 2.909261 2.735058 3.622337 3.328282 2.795667 4.484871 4.249935 2.181603 4.755123 1.094495 3.444205 2.174845 3.923998 3.439927 2.569334 4.332744 5.903371 5.727875 3.846014 4.516364 6.898468 5.599762 6.222125 6.278880 4.669277 4.436065 3.519550 3.970556 3.425772 5.288222 4.925466 5.687844 0.000000 2.475702 7.320591 7.207977 8.760687 8.288751 9.709145 9.649430 6.520431 5.054347 5.066032 4.150556 4.415252 6.207073 2.667763 5.088313 6.699549 2.165085 6.213103 3.432575 1.095228 3.919606 2.188479 3.448390 6.206889 7.578152 9.134095 8.999213 8.118556 8.448348 10.740704 9.629098 10.018051 10.441440 7.113724 6.700502 4.763900 3.770779 6.891561 5.032719 7.683858 6.919019 4.334697 0.000000 5.815874 5.953058 5.597317 7.286381 5.740527 7.442948 7.148899 6.226197 5.154172 4.790996 5.136997 5.131801 4.779184 4.737513 5.415410 5.081725 3.445986 5.390174 2.174943 3.920302 1.095542 3.443337 2.179265 4.711041 6.487782 8.056844 7.705945 5.016960 5.843668 8.530791 6.978057 7.912576 7.487325 6.931507 6.907562 5.945752 5.591591 4.951225 6.021671 5.469034 5.973635 2.502263 5.015092 0.000000 4.883321 8.646756 8.435466 10.118153 9.175825 10.788407 10.630204 8.169452 6.676778 6.342908 6.030402 5.718458 7.095091 4.681092 5.914797 7.251502 3.448901 6.700681 3.925129 2.174322 3.443224 1.095624 2.181652 7.379160 9.011468 10.674294 10.386042 8.752472 9.250639 11.873281 10.505176 11.171048 11.230374 8.780478 8.560900 6.780570 5.452746 7.770980 5.782736 8.038000 7.139541 5.019621 2.527074 4.348841 0.000000 6.137896 8.096853 7.790892 9.507263 8.133314 9.837221 9.581167 8.047289 6.709588 6.231634 6.393922 6.009534 6.514748 5.435369 6.059798 6.559325 3.933321 6.334982 3.441670 3.439177 2.180332 2.182825 1.096022 6.794251 8.565917 10.222727 9.844841 7.488805 8.171885 10.930485 9.390324 10.280917 9.971138 8.701537 8.635965 7.226388 6.185314 6.986798 6.241230 7.071443 6.701163 4.344117 4.357806 2.510462 2.513877 0.000000 0.3670060 0.1670544 0.1505356 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= 271 271 272 272 272 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 86457 LenC2= 15045 LenP2D= 47305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.23D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 269 269 269 270 271 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -942.301356187126 -942.437914473771 -0.136558286645 -942.587251091046 -0.149336617275 -940.775701643475 1.811549447571 -942.444160609404 -1.668458965929 -942.674241265242 -0.230080655838 -942.685075544073 -0.010834278831 -942.686247767509 -0.001172223436 -942.686408100717 -0.000160333208 -942.686418331461 -0.000010230744 -942.686635041222 -0.000216709760 -942.686634568691 0.000000472531 -942.686635571769 -0.000001003078 -942.686635715910 -0.000000144141 -942.686635762783 -0.000000046873 -942.686635765558 -0.000000002774 -942.686635765681 -0.000000000124 -942.686635765698 -0.000000000017 -942.686635766 18 9.386343357315e+02 -5.908915004525e+03 2.169024459523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.40988549e-01 -1.09119734e+00 7.35124440e-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 8 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 1 0.031798239 0.050198316 -0.050644599 -0.010189635 -0.005516246 -0.015853105 0.007017689 0.008574480 0.010854487 0.003341891 0.007011518 0.010979647 0.005438445 -0.003500059 0.001128854 -0.006325805 0.002008106 0.001696463 -0.001719627 -0.004564086 0.004341084 -0.002470880 0.003541525 0.005088203 -0.019485740 0.003924274 -0.001527935 0.003761683 -0.009057076 -0.005255645 0.010702660 -0.005800563 -0.009957274 0.006183639 0.003530764 -0.008408746 -0.007473458 -0.006695967 0.007421254 -0.019943269 -0.043281472 0.046608629 0.003771055 0.008587593 -0.002816760 -0.004440525 -0.000341210 0.007601312 -0.002668192 0.004208422 -0.007491657 -0.000141118 0.009445928 0.006283677 -0.010877424 -0.004800486 0.002908190 0.008651114 0.004661758 -0.005802621 -0.005347957 -0.003294735 0.007070486 0.009208234 0.002394915 -0.002899645 0.005351494 -0.004334167 0.009379024 -0.004402839 -0.000617274 -0.000783875 -0.003831449 -0.000411267 -0.004824714 0.000659130 -0.002893680 -0.004754709 0.002191007 -0.002556367 -0.001241078 -0.000651102 0.001400027 -0.000966346 0.000864210 -0.001401033 -0.001292259 -0.001877572 -0.000171262 -0.000939221 0.001347981 0.000426615 -0.001341650 -0.000133148 0.000065170 -0.002701981 -0.000198575 -0.000483833 0.000900631 0.002744255 -0.005138554 0.003349225 0.000789708 -0.005136801 -0.000645739 -0.004430140 -0.003823588 -0.004363417 -0.000514728 -0.000179928 -0.001381878 0.000314344 -0.001651045 -0.001510513 0.001778384 0.004120064 -0.001513964 -0.002107358 -0.000253099 0.004932374 -0.000096758 0.004446969 0.003167056 -0.001078262 0.000037412 -0.000502306 -0.000704056 0.000745882 -0.001780803 -0.002123973 -0.001818965 0.004018260 0.004892548 0.000071986 -0.000009896 0.002425879 -0.001678959 0.003483479 0.050644599 0.010062153 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -942.703403143555 -942.703433017897 -0.000029874343 -942.703432776463 0.000000241434 -942.703433213509 -0.000000437046 -942.703433254320 -0.000000040810 -942.703433264279 -0.000000009959 -942.703433265003 -0.000000000724 -942.703433265054 -0.000000000050 -942.703433265049 0.000000000005 -942.703433265 9 9.377206635230e+02 -5.882829679508e+03 2.156411967093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.745786 -13.996660 -9.984896 -9.930640 -9.929748 -9.922171 -9.918699 -9.918409 -9.917381 -9.914902 -9.912601 -9.911109 -9.910673 -9.909773 -9.907959 -9.907824 -9.906412 -9.906372 -9.906084 -9.900141 -9.895236 -9.894725 -9.894139 -0.938133 -0.848245 -0.783519 -0.779194 -0.742462 -0.716882 -0.691431 -0.682801 -0.678953 -0.673779 -0.667544 -0.635606 -0.583793 -0.564697 -0.560989 -0.551425 -0.548035 -0.542348 -0.512796 -0.495479 -0.490397 -0.469098 -0.445456 -0.439533 -0.425751 -0.421217 -0.412261 -0.404705 -0.401058 -0.399991 -0.392836 -0.385192 -0.378168 -0.376685 -0.370475 -0.368683 -0.364608 -0.355926 -0.345623 -0.345164 -0.340812 -0.325819 -0.321894 -0.316050 -0.312251 -0.306098 -0.302551 -0.297490 -0.296655 -0.284973 -0.278055 -0.275112 -0.253878 -0.232882 -0.230577 -0.223999 -0.213241 -0.195105 -0.172857 -0.100658 -0.061731 -0.039597 -0.036210 -0.018257 0.017128 0.072306 0.085474 0.086734 0.091652 0.098473 0.099306 0.106629 0.108836 0.111851 0.117257 0.123199 0.124999 0.131005 0.132034 0.135620 0.138005 0.139425 0.141925 0.145677 0.153620 0.166180 0.170415 0.173468 0.175828 0.183845 0.185061 0.189664 0.193955 0.199801 0.203621 0.207160 0.210603 0.213941 0.218895 0.225866 0.226890 0.232798 0.237227 0.241099 0.248598 0.256158 0.262794 0.265413 0.270557 0.277101 0.282093 0.287885 0.290165 0.297644 0.304024 0.309035 0.319907 0.321208 0.329390 0.331607 0.337457 0.340908 0.345061 0.348657 0.352632 0.355867 0.365084 0.366511 0.368240 0.373043 0.378453 0.382295 0.389200 0.392258 0.398327 0.404082 0.409636 0.413023 0.414262 0.420171 0.422249 0.426051 0.431563 0.435349 0.440584 0.446613 0.452821 0.460438 0.465325 0.468846 0.480123 0.483650 0.489894 0.496340 0.503033 0.523115 0.526660 0.552481 0.559569 0.569732 0.579540 0.584756 0.590899 0.610808 0.615797 0.624028 0.631753 0.635357 0.650645 0.655008 0.681770 0.690368 0.695334 0.699335 0.714731 0.718919 0.760407 0.764295 0.789359 0.796387 0.823053 0.846289 0.863682 0.866032 0.879474 0.892732 0.905705 0.906508 0.913192 0.916765 0.938613 0.955960 0.962903 0.968933 0.975987 0.989194 1.005477 1.008519 1.024591 1.038020 1.045674 1.068046 1.076056 1.086457 1.094682 1.106453 1.113062 1.130496 1.135685 1.145173 1.154565 1.160608 1.172333 1.192046 1.206566 1.211870 1.232373 1.256772 1.287005 1.315292 1.329352 1.346364 1.377599 1.412736 1.424397 1.464973 1.509838 1.521703 1.606334 1.716896 22.297197 22.393766 22.483978 22.501285 22.534670 22.553392 22.558989 22.581820 22.589747 22.603561 22.609035 22.644473 22.666447 22.667527 22.673563 22.684314 22.690667 22.697780 22.737927 22.778767 22.786923 31.544322 41.561921 29.117139 22.049139 15.955409 15.955019 15.956798 15.958370 15.958023 15.953689 15.953472 15.956043 15.953983 15.955615 15.955671 15.953044 15.955950 15.954440 15.954039 15.956018 15.955287 15.953875 15.957802 15.958457 15.957596 2.600980 1.687079 1.499021 1.504028 1.488831 1.480510 1.657083 1.435512 1.616968 1.606846 1.633553 1.569280 1.622345 1.409449 1.514465 1.473314 1.459468 1.475638 1.556232 1.160844 1.201426 1.065109 1.145510 1.212951 1.311321 1.233171 1.167678 1.403072 1.146827 1.256475 1.234969 1.261017 1.231430 1.229082 1.192025 1.225866 1.336012 1.857878 1.210819 1.273988 1.280867 1.134955 1.341125 1.370785 1.326989 1.130591 1.392407 1.406273 1.472785 1.129802 1.365822 1.383369 1.267413 1.317941 1.182928 1.211532 1.347572 2.243512 1.670718 1.743237 1.436604 1.410375 1.385880 1.536626 1.729960 1.091370 1.142177 1.117075 1.380923 1.258640 1.289997 1.422559 1.360607 1.328237 1.157289 1.331346 1.291839 1.238600 1.158799 1.181928 1.194502 1.279723 1.159024 1.042473 1.403908 1.327151 1.402082 1.353822 1.348232 1.344904 1.581514 1.311992 1.562284 1.121591 1.384297 1.117065 1.214876 1.381916 1.201539 1.354206 1.323051 1.355190 1.249338 1.483867 1.330425 1.396904 1.619769 1.345153 1.246880 1.351216 1.273000 1.406604 1.510185 1.431099 1.798944 1.384210 1.536386 1.636213 1.738040 1.866960 1.568436 1.831323 1.783734 1.567713 1.586633 1.865695 1.649856 1.692827 1.650922 1.645332 1.825169 1.663038 1.814715 1.653317 1.925417 1.662933 1.754997 1.762215 1.807273 1.802535 2.107084 2.132944 2.513281 2.007259 2.144610 2.211478 1.816085 1.968681 2.079356 2.112866 2.077122 2.131078 1.959336 1.748493 2.173892 2.365461 2.286014 2.015796 2.167846 2.737326 1.933514 2.301861 2.020634 2.224761 2.423138 2.982299 2.547492 2.568101 1.977053 2.229724 2.141994 1.978302 2.072807 2.493156 2.266898 2.701896 2.153036 2.382315 2.213426 2.330265 2.514000 2.710737 2.682947 2.552906 2.649431 2.705480 2.803568 2.760311 2.883977 2.920204 2.904399 2.995940 2.889695 2.860768 2.931568 2.936125 2.925087 3.088355 3.008613 2.871535 2.936651 3.000571 2.936019 2.654007 2.889988 2.620375 2.818796 2.691140 2.618030 2.740914 2.707307 2.736619 2.732410 2.658918 2.758994 2.659844 2.889831 2.715467 2.753356 2.765875 2.929870 2.754935 2.824153 2.830797 2.880632 2.873442 2.977542 3.032829 3.940682 5.145752 57.410032 57.406846 57.410637 57.411974 57.410341 57.405860 57.406240 57.409563 57.401733 57.401291 57.399830 57.397156 57.379790 57.386812 57.382170 57.396393 57.395227 57.403793 57.394035 57.382859 57.381394 80.072417 105.842737 9.377206635229D+02 PT7446.200S 2018-04-14T00:21:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O N C C C C C C C C C C C C C C C C C C C C C 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13255 0.85913 0.97587 0.87750 1.26480 0.96638 1.12615 0.39026 0.35661 0.27914 1.15942 0.83086 0.82953 0.76802 0.91059 0.95303 1.13930 0.06645 0.10873 0.32712 1.17434 0.81418 0.73070 0.63250 0.91562 0.80766 0.90541 0.16886 0.05839 0.14321 1.17435 0.81420 0.73202 0.62715 0.78294 0.93390 0.90679 0.05607 0.18594 0.14800 1.17429 0.81423 0.72364 0.62664 0.86888 0.90609 0.88523 0.09686 0.15520 0.14612 1.17429 0.81422 0.72366 0.62515 0.90547 0.86897 0.88501 0.16790 0.08386 0.14675 1.17430 0.81428 0.72393 0.61523 0.86019 0.87470 0.91921 0.07650 0.12754 0.21322 1.17432 0.81407 0.72803 0.71317 0.89003 0.88866 0.85979 0.11638 0.17815 0.16875 1.17446 0.81382 0.76014 0.39647 0.91077 0.82784 0.81531 -0.09846 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0.177603 0.214587 0.201635 0.197047 0.196187 0.202318 0.191260 0.216618 0.229212 0.207520 0.241318 0.258551 0.291667 0.228442 0.224074 0.227437 0.245831 0.275482 0.228951 0.230275 0.229758 0.00000 -9.99286057e-01 -2.98420967e-01 1.26520047e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5399 -0.7585 3.2158 4.1675 -127.3697 -129.7056 -141.0214 7.8935 11.6363 2.3397 5.3292 2.9933 -8.3225 7.8935 11.6363 2.3397 44.3530 58.3755 94.8170 8.6150 21.6267 46.5723 -20.2697 12.3133 19.1778 -9.1614 -5732.5098 -3084.5686 -1706.0515 -698.6479 155.3416 -772.6716 -59.1103 159.0262 -81.2707 -1572.3608 -1309.7078 -757.8925 -50.1014 -22.7337 -305.3988 0 -942.7034333 6.955E-9 1.237E-5 3.9621198,2.225435,-6.1875548,5.8686507,8.6513391,1.7395046 C01 [X(C21H23N1O1)] -0.9992861 -0.298421 1.2652005 @ 0.000037567 0.000020118 0.000004637 -0.000000753 -0.000014829 -0.000014400 0.000017000 -0.000027160 0.000006869 0.000012315 0.000003355 0.000016084 -0.000011977 0.000012574 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-0.000000679 0.000003772 -0.000005253 0.000001541 0.000009450 0.000006212 -0.000003607 0.000000800 -0.000001619 -0.000006346 -0.000013790 0.000008213 -0.000028216 0.000003006 0.000022134 -0.000017761 -0.000006730 0.000002468 0.000002123 0.000004767 0.000006332 0.000001160 -0.000009164 -0.000003430 0.000006559 -0.000003428 0.000008753 0.000006433 -0.000001649 -0.000010315 0.000000141 0.000001638 0.000006270 -0.000004884 -0.000002443 -0.000005413 0.000004843 0.000005852 0.000006958 -0.000005860 -0.000000507 0.000004600 0.000001566 0.000003430 282.2307999999998 AuxInfo=1/0/N:18,23,7,15,16,21,22,5,6,12,13,19,20,3,4,11,8,10,17,9,14,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,18.3,19.3,20.3,21.3,23.1/rA:46O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s9;s10;s10;s1s11;s12;s13;s14;s15s16;s17;s17;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000288944 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C21H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:18,23,7,15,16,21,22,5,6,12,13,19,20,3,4,11,8,10,17,9,14,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,18.3,19.3,20.3,21.3,23.1/rA:46O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s9;s10;s10;s1s11;s12;s13;s14;s15s16;s17;s17;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13211.inp" -scrdir="/scratch/" chk=000288944-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 000288944 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 16 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 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 (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| 0.000209 0.000062 0.065984 0.025489 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.949553e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1845.9935894917 276 644 276 82 82 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 46 46 46 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 0 282.2307999999998 AuxInfo=1/0/N:18,23,7,15,16,21,22,5,6,12,13,19,20,3,4,11,8,10,17,9,14,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,18.3,19.3,20.3,21.3,23.1/rA:46O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s9;s10;s10;s1s11;s12;s13;s14;s15s16;s17;s17;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.821742 0.000000 5.738476 1.485989 0.000000 7.147364 1.488014 2.459378 0.000000 7.080510 2.496611 1.541636 2.933549 0.000000 8.297230 2.498959 2.933308 1.541944 2.532305 0.000000 8.274587 2.947225 2.540683 2.542236 1.545369 1.545712 0.000000 4.792657 1.489415 2.475290 2.464111 3.837557 3.831122 4.363139 0.000000 3.591882 2.519296 3.117644 3.816948 4.454193 4.984915 5.355169 1.533856 0.000000 4.235422 3.272368 4.102942 4.445970 5.160558 5.447829 6.023656 2.584039 1.490859 0.000000 2.376816 3.447864 3.532357 4.789678 4.940969 5.932954 6.020174 2.491700 1.373491 2.536814 0.000000 3.985694 4.666972 5.442937 5.805324 6.536515 6.852676 7.445060 3.785294 2.532158 1.424107 3.095388 0.000000 5.593800 3.177741 4.163126 4.122188 4.857668 4.824827 5.556886 3.061684 2.535836 1.424292 3.746032 2.447640 0.000000 1.275949 4.817780 4.753724 6.220496 6.024044 7.272047 7.261206 3.949204 2.606292 3.193779 1.496663 3.187972 4.468966 0.000000 5.181716 5.661798 6.524427 6.687345 7.443772 7.594277 8.296795 4.952401 3.829066 2.464419 4.478909 1.410403 2.825550 4.427680 0.000000 6.497852 4.514610 5.503061 5.294124 6.024954 5.832624 6.656955 4.423818 3.830204 2.462295 4.949311 2.821286 1.410774 5.421056 2.443960 0.000000 2.410825 5.340656 5.181219 6.815665 6.177753 7.640833 7.550037 4.783408 3.340216 3.438832 2.624048 3.333640 4.442879 1.503756 4.246004 5.160447 0.000000 6.330795 5.606728 6.555740 6.479072 7.229749 7.161739 7.960418 5.218376 4.342171 2.851570 5.252172 2.449188 2.452306 5.409968 1.414258 1.415034 5.080519 0.000000 3.692339 4.836895 4.582329 6.307002 5.294499 6.884618 6.716428 4.672804 3.384613 3.328749 3.077961 3.616158 3.915246 2.566298 4.363488 4.612740 1.419674 4.812006 0.000000 2.829674 6.751627 6.590590 8.221425 7.542716 9.044327 8.943556 6.134875 4.651817 4.568482 3.886748 4.090021 5.557830 2.507422 4.723702 6.036658 1.421548 5.672649 2.450948 0.000000 4.849278 5.930314 5.622989 7.350798 6.045716 7.724519 7.488712 5.944918 4.699128 4.388244 4.487377 4.531225 4.687282 3.851283 4.923468 5.065975 2.454645 5.176572 1.411162 2.824768 0.000000 4.229741 7.571400 7.352148 9.044489 8.088143 9.697033 9.536792 7.148657 5.677293 5.384752 5.075029 4.911557 6.121264 3.811947 5.237984 6.383558 2.456738 5.977800 2.829507 1.408234 2.450280 0.000000 5.067813 7.220733 6.939836 8.663068 7.433057 9.109264 8.888417 7.070251 5.699130 5.311089 5.319942 5.103670 5.746262 4.339484 5.330570 5.946685 2.837300 5.748714 2.449175 2.446074 1.414394 1.416672 0.000000 4.896943 2.115576 1.104771 3.405791 2.187028 3.933711 3.503131 2.660322 2.718012 3.709482 2.848625 4.930734 3.981938 3.864255 6.048652 5.304066 4.168818 6.210083 3.569293 5.559154 4.640635 6.301333 5.919110 0.000000 5.837678 2.153762 1.123028 2.752926 2.185658 3.357556 2.827828 2.779940 3.611070 4.828930 3.776148 6.098798 5.077458 5.041154 7.287803 6.458047 5.696111 7.447662 5.299979 7.079362 6.422095 7.954639 7.672321 1.790682 0.000000 7.288790 2.159843 2.760935 1.122411 3.365666 2.183449 2.833295 2.773084 4.259167 5.138738 5.024525 6.440520 5.043602 6.504072 7.441597 6.273071 7.281051 7.377531 6.912996 8.686229 8.046841 9.611092 9.330480 3.755807 2.577962 0.000000 7.423597 2.114156 3.403879 1.106335 3.929619 2.185565 3.503578 2.641783 3.959482 4.327325 5.103769 5.588127 3.897030 6.520117 6.337764 4.913476 7.137471 6.059497 6.698122 8.500179 7.737016 9.337179 9.000839 4.216801 3.750253 1.795141 0.000000 7.205665 2.770472 2.169685 3.350728 1.107590 2.819051 2.182242 4.118589 4.487721 4.887983 5.095455 6.232139 4.369093 6.045352 6.976564 5.379711 5.959932 6.616333 4.896834 7.277107 5.462482 7.669230 6.874027 2.487930 3.095587 4.054085 4.161325 0.000000 7.292909 3.445314 2.174068 3.930586 1.106874 3.501481 2.196307 4.640930 5.125923 5.932851 5.358533 7.249133 5.752442 6.300542 8.203429 6.917877 6.394428 8.063755 5.506609 7.698247 6.171053 8.188442 7.514003 2.521175 2.485163 4.175925 4.972909 1.786748 0.000000 9.240050 3.447958 3.929716 2.174766 3.501686 1.106953 2.197035 4.631325 5.906937 6.359223 6.875465 7.734999 5.704533 8.261218 8.437254 6.628071 8.699324 7.958491 7.978041 10.105567 8.824146 10.783843 10.206776 4.975270 4.165699 2.479074 2.524572 3.841835 4.358017 0.000000 8.458567 2.773785 3.352022 2.169231 2.818466 1.107570 2.181486 4.113679 5.040094 5.205844 6.105830 6.579889 4.332190 7.345111 7.145990 5.154139 7.531331 6.539750 6.654512 8.892314 7.353330 9.424276 8.736092 4.170934 4.048763 3.092872 2.479495 2.653183 3.840701 1.786892 0.000000 8.438027 3.374539 2.826590 2.829850 2.180233 2.180987 1.109898 4.605750 5.728891 6.601430 6.250995 8.005253 6.312700 7.540541 8.969669 7.499980 7.992798 8.754760 7.293196 9.392610 8.165390 10.084843 9.536536 3.837338 2.655456 2.663824 3.844052 3.094156 2.499109 2.500338 3.093952 0.000000 9.212275 3.944661 3.505594 3.506097 2.194739 2.193902 1.106235 5.401458 6.312180 6.858334 6.987306 8.274098 6.245696 8.157272 9.028301 7.217583 8.308773 8.567873 7.351089 9.670131 7.964326 10.144036 9.373271 4.352548 3.843053 3.846447 4.350517 2.507042 2.560161 2.559522 2.504654 1.780989 0.000000 5.429303 2.102155 3.397110 2.540329 4.596008 3.986919 4.857212 1.106391 2.163979 2.722631 3.283762 3.789640 3.023201 4.659014 4.795755 4.216214 5.499002 4.979301 5.435579 6.780666 6.659746 7.792432 7.742489 3.705864 3.697649 2.891261 2.236767 4.802032 5.506435 4.617311 4.194619 5.124731 5.860600 0.000000 4.662965 2.162623 2.693118 2.871469 4.166030 4.286895 4.631640 1.118867 2.172859 3.484354 2.568412 4.516905 4.149785 4.048897 5.789046 5.507082 5.123809 6.211125 5.201927 6.441930 6.547815 7.568418 7.616443 2.910124 2.527183 2.729301 3.193300 4.687599 4.805289 4.984350 4.801653 4.609510 5.726256 1.792496 0.000000 2.610771 3.583745 3.460161 4.779487 4.945980 5.971614 5.937556 2.627207 2.118178 3.499252 1.099906 4.112404 4.628947 2.163197 5.514904 5.908803 3.440311 6.285029 3.925183 4.625304 5.325072 5.859888 6.152908 2.909107 3.364602 4.768289 5.208131 5.328958 5.254255 6.846264 6.336005 5.971563 6.953968 3.491540 2.225380 0.000000 3.179403 5.160551 5.813099 6.334455 7.050300 7.500756 8.008919 4.067252 2.743237 2.183354 2.859379 1.095393 3.441708 2.676081 2.171783 3.915993 3.106263 3.438303 3.807348 3.699971 4.820632 4.730567 5.213737 5.226054 6.312392 6.818945 6.173794 6.869989 7.677332 8.379458 7.354396 8.456033 8.902705 4.146317 4.559297 3.781200 0.000000 6.087826 2.407950 3.421490 3.238235 3.930101 3.770158 4.514209 2.773643 2.724232 2.168111 3.976850 3.432823 1.095886 4.920078 3.921245 2.190355 4.951301 3.452828 4.247085 6.189364 5.025222 6.743071 6.240853 3.457862 4.393628 4.247244 3.128236 3.440482 4.895925 4.674377 3.248843 5.318513 5.173550 2.828370 3.879877 4.693024 4.336986 0.000000 5.422795 6.695786 7.525912 7.727244 8.488666 8.675976 9.372428 5.885728 4.703172 3.453096 5.164240 2.172470 3.921152 4.874096 1.095674 3.439093 4.658627 2.180433 4.983942 4.831510 5.433401 5.285998 5.572097 6.994875 8.244674 8.438086 7.353634 8.029848 9.213438 9.508707 8.238451 10.023293 10.114196 5.709048 6.637155 6.176791 2.494480 5.016822 0.000000 7.532388 4.909684 5.899188 5.485034 6.169316 5.766323 6.652024 5.087050 4.707153 3.452065 5.879352 3.917425 2.173083 6.413962 3.438375 1.096142 6.078210 2.179784 5.361614 6.956426 5.651991 7.176689 6.578400 5.820851 6.907602 6.540766 5.065228 5.418268 7.091291 6.481449 4.932409 7.579761 7.069957 4.835050 6.200903 6.795514 5.012078 2.522600 4.347015 0.000000 7.273289 6.612965 7.572691 7.406362 8.150938 7.995700 8.837523 6.282148 5.438078 3.947479 6.327239 3.442412 3.445577 6.395903 2.181844 2.183654 5.957225 1.095915 5.665181 6.389049 5.829513 6.527576 6.260182 7.239608 8.493910 8.339085 6.926646 7.465196 8.988601 8.745266 7.288472 9.678937 9.373623 5.984642 7.285252 7.368812 4.342705 4.361671 2.514836 2.514876 0.000000 4.036262 3.817625 3.536313 5.275298 4.225930 5.801681 5.627582 3.850101 2.779915 2.909261 2.735059 3.622336 3.328281 2.795666 4.484871 4.249934 2.181604 4.755123 1.094495 3.444205 2.174844 3.923998 3.439926 2.569334 4.332744 5.903372 5.727875 3.846014 4.516364 6.898468 5.599762 6.222125 6.278880 4.669278 4.436065 3.519550 3.970555 3.425771 5.288222 4.925465 5.687843 0.000000 2.475703 7.320591 7.207978 8.760687 8.288751 9.709146 9.649431 6.520431 5.054348 5.066032 4.150557 4.415252 6.207073 2.667764 5.088313 6.699549 2.165085 6.213104 3.432576 1.095228 3.919605 2.188479 3.448390 6.206890 7.578152 9.134096 8.999213 8.118557 8.448348 10.740704 9.629099 10.018051 10.441441 7.113725 6.700502 4.763900 3.770779 6.891561 5.032719 7.683858 6.919019 4.334697 0.000000 5.815875 5.953058 5.597318 7.286382 5.740527 7.442948 7.148898 6.226197 5.154173 4.790996 5.136997 5.131802 4.779185 4.737514 5.415410 5.081726 3.445986 5.390174 2.174944 3.920303 1.095543 3.443338 2.179265 4.711041 6.487781 8.056844 7.705945 5.016960 5.843668 8.530791 6.978057 7.912576 7.487325 6.931508 6.907562 5.945753 5.591591 4.951225 6.021672 5.469034 5.973635 2.502263 5.015092 0.000000 4.883321 8.646756 8.435466 10.118152 9.175825 10.788407 10.630204 8.169451 6.676778 6.342907 6.030401 5.718457 7.095091 4.681091 5.914796 7.251502 3.448900 6.700681 3.925130 2.174322 3.443224 1.095623 2.181652 7.379159 9.011468 10.674294 10.386041 8.752472 9.250639 11.873280 10.505176 11.171048 11.230374 8.780478 8.560900 6.780570 5.452745 7.770979 5.782736 8.038000 7.139540 5.019620 2.527073 4.348842 0.000000 6.137896 8.096854 7.790893 9.507264 8.133315 9.837221 9.581167 8.047289 6.709589 6.231634 6.393922 6.009534 6.514749 5.435370 6.059798 6.559326 3.933322 6.334983 3.441671 3.439177 2.180332 2.182825 1.096023 6.794251 8.565917 10.222728 9.844841 7.488806 8.171885 10.930485 9.390324 10.280917 9.971138 8.701538 8.635965 7.226389 6.185314 6.986797 6.241231 7.071443 6.701163 4.344117 4.357806 2.510463 2.513877 0.000000 C21H23NO 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 0 282.2307999999998 AuxInfo=1/0/N:18,23,7,15,16,21,22,5,6,12,13,19,20,3,4,11,8,10,17,9,14,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,18.3,19.3,20.3,21.3,23.1/rA:46O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s9;s10;s10;s1s11;s12;s13;s14;s15s16;s17;s17;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3670060 0.1670544 0.1505356 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 86457 LenC2= 15045 LenP2D= 47305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.23D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 269 270 270 270 271 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -942.333873502014 -942.456540374124 -0.122666872110 -942.520602059357 -0.064061685233 -940.380447512250 2.140154547107 -942.485889364305 -2.105441852055 -942.685159179987 -0.199269815681 -942.699404656234 -0.014245476248 -942.702824875523 -0.003420219289 -942.703367106303 -0.000542230780 -942.703394064337 -0.000026958034 -942.703429627443 -0.000035563105 -942.703425077304 0.000004550138 -942.703431048362 -0.000005971058 -942.703430849496 0.000000198866 -942.703431148866 -0.000000299371 -942.703431160980 -0.000000012114 -942.703431161305 -0.000000000325 -942.703431161434 -0.000000000129 -942.703431161395 0.000000000039 -942.703431161 19 9.377205678107e+02 -5.882829371442e+03 2.156411782979e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510421. IVT= 250942 IEndB= 250942 NGot= 939524096 MDV= 208640504 LenX= 208640504 LenY= 208563887 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272964. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 4.88D+02 9.49D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.56D+02 1.86D+00. 138 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 5.34D-01 6.06D-02. 138 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.55D-04 7.48D-04. 83 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.22D-08 2.08D-05. 4 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.61D-12 1.14D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.20D-15 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 642 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.004 3.435 208.081 -3.257 -22.721 215.998 485.307 13.945 377.591 -40.762 -97.493 471.864 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5736.600S 2018-04-14T00:45:49.000+02:00 -18.74578 -13.99665 -9.98490 -9.93065 -9.92975 -9.92218 -9.91870 -9.91842 -9.91738 -9.91490 -9.91260 -9.91111 -9.91068 -9.90978 -9.90797 -9.90783 -9.90642 -9.90637 -9.90609 -9.90013 -9.89524 -9.89472 -9.89414 -0.93813 -0.84825 -0.78351 -0.77919 -0.74246 -0.71688 -0.69143 -0.68280 -0.67895 -0.67378 -0.66755 -0.63561 -0.58379 -0.56470 -0.56099 -0.55143 -0.54803 -0.54235 -0.51280 -0.49548 -0.49039 -0.46909 -0.44546 -0.43953 -0.42575 -0.42122 -0.41226 -0.40471 -0.40106 -0.39999 -0.39284 -0.38519 -0.37817 -0.37669 -0.37048 -0.36869 -0.36461 -0.35593 -0.34563 -0.34517 -0.34082 -0.32582 -0.32190 -0.31605 -0.31225 -0.30610 -0.30255 -0.29749 -0.29666 -0.28497 -0.27806 -0.27511 -0.25389 -0.23288 -0.23058 -0.22400 -0.21324 -0.19510 -0.17285 -0.10066 -0.06173 -0.03959 -0.03622 -0.01826 0.01713 0.07230 0.08548 0.08674 0.09165 0.09848 0.09930 0.10663 0.10884 0.11185 0.11726 0.12320 0.12501 0.13101 0.13203 0.13562 0.13801 0.13942 0.14193 0.14567 0.15362 0.16617 0.17041 0.17347 0.17583 0.18384 0.18506 0.18967 0.19395 0.19980 0.20362 0.20716 0.21060 0.21394 0.21889 0.22586 0.22689 0.23280 0.23722 0.24109 0.24859 0.25614 0.26279 0.26541 0.27054 0.27710 0.28209 0.28789 0.29017 0.29765 0.30403 0.30900 0.31989 0.32121 0.32937 0.33161 0.33745 0.34090 0.34505 0.34866 0.35264 0.35587 0.36507 0.36650 0.36824 0.37304 0.37844 0.38228 0.38919 0.39226 0.39833 0.40405 0.40962 0.41303 0.41424 0.42018 0.42223 0.42604 0.43156 0.43534 0.44057 0.44661 0.45283 0.46042 0.46530 0.46883 0.48012 0.48364 0.48991 0.49632 0.50303 0.52311 0.52665 0.55244 0.55956 0.56974 0.57955 0.58470 0.59088 0.61079 0.61578 0.62401 0.63171 0.63532 0.65054 0.65500 0.68177 0.69037 0.69533 0.69932 0.71473 0.71890 0.76041 0.76426 0.78933 0.79638 0.82303 0.84628 0.86369 0.86603 0.87948 0.89274 0.90573 0.90651 0.91319 0.91676 0.93862 0.95596 0.96290 0.96891 0.97598 0.98919 1.00545 1.00851 1.02459 1.03802 1.04566 1.06800 1.07608 1.08645 1.09467 1.10645 1.11308 1.13050 1.13568 1.14518 1.15457 1.16061 1.17233 1.19205 1.20656 1.21187 1.23237 1.25678 1.28701 1.31530 1.32937 1.34635 1.37761 1.41272 1.42441 1.46497 1.50983 1.52171 1.60633 1.71688 22.29719 22.39377 22.48398 22.50128 22.53467 22.55339 22.55899 22.58182 22.58974 22.60356 22.60903 22.64447 22.66645 22.66752 22.67356 22.68431 22.69067 22.69777 22.73792 22.77877 22.78692 31.54433 41.56193 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 O 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 H -0.228395 -0.093059 -0.350799 -0.361342 -0.397433 -0.395351 -0.398817 -0.531262 0.397159 0.262419 -0.451770 -0.402823 -0.403682 0.039300 -0.229289 -0.239687 0.315189 -0.242880 -0.345149 -0.358239 -0.232822 -0.236947 -0.232675 0.228223 0.174571 0.177592 0.214561 0.201680 0.197073 0.196182 0.202321 0.191200 0.216575 0.229194 0.207505 0.241342 0.258511 0.291690 0.228427 0.224082 0.227417 0.245823 0.275410 0.228932 0.230272 0.229769 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 O N C C C C C C C C C C C C C C C C C C C C C -0.228395 -0.093059 0.051996 0.030812 0.001319 0.003152 0.008958 -0.094564 0.397159 0.262419 -0.210428 -0.144311 -0.111992 0.039300 -0.000862 -0.015605 0.315189 -0.015463 -0.099326 -0.082829 -0.003890 -0.006675 -0.002906 0.00000 1.02782031e+00 4.75368917e-01 -1.18596908e+00 2.80004225e+02 3.43467516e+00 2.08081378e+02 -3.25734484e+00 -2.27211474e+01 2.15998483e+02 -7.8576 -4.4746 -0.0006 0.0004 0.0007 8.0427 18.0658 24.8119 35.3330 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4407 24.4214 35.3173 44.1758 47.9179 60.3491 80.4566 100.2236 138.5697 152.3327 185.8589 215.2171 224.0621 230.3954 246.1398 284.5773 324.8691 339.1699 382.5847 400.5288 406.0753 408.0593 413.7493 434.6924 449.6615 464.6669 510.2533 538.8768 595.7809 612.5126 613.4503 623.0882 650.0942 695.2819 701.6476 709.0472 729.9182 745.4798 766.3928 779.9185 796.6377 803.4784 850.7196 855.5183 860.2929 864.6636 882.5777 902.6577 940.1444 948.8506 956.7521 984.7339 986.2669 988.5649 989.3012 990.1537 991.3617 1006.1518 1009.1408 1021.6256 1024.0370 1042.7448 1059.1707 1067.0000 1082.2480 1087.7298 1089.2816 1095.7667 1120.8356 1148.0243 1151.0016 1172.5149 1172.9595 1182.7755 1191.1411 1193.0627 1207.3585 1251.6393 1263.5452 1271.5855 1277.4822 1287.2393 1314.1385 1319.1486 1326.5793 1335.9355 1339.8813 1348.6805 1361.1290 1364.1431 1373.0074 1386.1971 1386.6362 1433.0373 1433.9184 1450.9256 1459.9125 1460.8309 1467.2741 1470.1772 1475.3575 1479.2661 1481.8554 1523.3470 1575.1775 1589.0450 1607.2186 1608.5021 1616.6276 2824.8966 2834.6830 2866.2248 2968.6465 2983.8207 2984.8595 3019.4209 3024.2399 3033.5746 3038.3549 3044.7526 3054.1137 3095.9343 3120.0263 3126.2568 3128.0860 3137.6635 3137.9392 3147.9438 3150.0009 3159.6870 3163.1108 3168.9697 3.7669 4.6653 4.3701 4.0716 4.3425 3.8574 5.3518 4.3478 4.6370 3.6959 4.6114 3.1523 3.5356 4.9717 2.2450 2.6931 2.9895 3.0364 1.8043 4.0883 3.1089 3.1174 4.1539 3.3684 3.0566 4.3378 3.4491 1.9665 4.4033 5.4239 6.2332 3.7853 4.7112 2.9248 2.1105 1.9241 3.2643 3.1989 3.2953 2.0833 2.0576 1.5344 2.1341 1.6675 1.2500 1.2441 1.7862 2.3014 1.3984 1.4510 1.2995 2.4917 2.8520 2.6080 2.2157 1.9359 1.8754 1.3458 1.3182 2.4274 2.7635 2.2843 2.3493 2.2694 1.4829 1.7454 1.7748 2.5058 2.5300 1.8486 1.5253 1.0600 1.0552 1.1521 1.2827 1.1239 2.1167 1.3788 1.2667 1.3944 2.4199 1.4132 1.3602 1.3774 1.2745 1.3791 1.4412 1.5120 1.4245 1.7934 6.1145 1.5462 6.1289 2.2837 2.3153 1.0919 1.0874 1.0920 1.0928 1.1067 2.1949 1.6089 1.3665 8.7059 5.7990 6.3533 5.9977 6.0003 8.4331 1.0716 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