Gaussian 09 GINC-KIMIK2063 CBGUSER 000114443 EM64L-G09RevD.01 22-Aug-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 198.15589999999992 0 1 AuxInfo=1/0/N:16,9,11,12,15,14,13,10,8,7,6,5,4,3,2,1/E:(3,4)/CRV:15.4,16.1/rA:47O1N4CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s3;s8;s2;s2;s10;s13;s14;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26292.inp" -scrdir="/scratch/" chk=000114443.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000114443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 3 11 12 4 9 17 5 18 19 6 20 21 7 22 23 8 24 25 10 26 27 28 29 30 13 31 32 33 34 35 36 37 38 14 39 40 15 41 42 16 43 44 45 46 47 1.3752 1.4899 1.506 1.5059 1.533 1.5207 1.0985 1.5325 1.0975 1.0971 1.5312 1.0957 1.0964 1.5305 1.0968 1.0968 1.5303 1.0966 1.0967 1.532 1.0971 1.0971 1.093 1.0951 1.0951 1.5309 1.097 1.097 1.0916 1.0943 1.0927 1.0922 1.093 1.0943 1.5321 1.0971 1.0969 1.5292 1.0973 1.0971 1.5212 1.0961 1.0959 1.0947 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 1 1 1 3 3 11 2 2 2 4 4 9 3 3 3 5 5 18 4 4 4 6 6 20 5 5 5 7 7 22 6 6 6 8 8 24 7 7 7 10 10 26 3 3 3 28 28 29 8 8 8 13 13 31 2 2 2 33 33 34 2 2 2 36 36 37 10 10 10 14 14 39 13 13 13 15 15 41 14 14 14 16 16 43 15 15 15 45 45 46 2 2 2 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 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 11 12 11 12 12 4 9 17 9 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 16 43 44 43 44 44 45 46 47 46 47 47 109.739 108.8139 108.8104 110.1013 110.1109 109.2352 109.9712 109.6896 105.9103 114.5862 108.0872 108.2089 114.9675 110.5357 109.5018 107.6524 107.2782 106.5243 111.0969 110.2858 109.5819 108.191 109.8585 107.7566 111.3352 109.6632 109.5241 109.6406 109.4244 107.1591 111.2127 109.7569 109.6266 109.4249 109.5452 107.1863 113.3819 109.3993 109.083 108.943 109.06 106.7605 113.1696 110.8849 112.1726 104.6215 108.0261 107.5409 113.2749 109.1221 109.1206 109.0258 109.3046 106.7877 109.3395 107.4205 108.6557 108.1398 112.6332 110.5162 109.406 108.4407 107.4142 112.6013 108.2683 110.577 113.259 109.0 109.3251 109.1467 109.1087 106.7978 113.3695 108.8373 109.1731 109.0903 109.4109 106.7452 111.3556 109.8129 109.7598 109.1029 109.449 107.2679 111.0317 110.2308 110.9811 108.0676 108.3298 108.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 11 11 11 12 12 12 1 1 1 3 3 3 12 12 12 1 1 1 3 3 3 11 11 11 2 2 2 9 9 9 17 17 17 2 2 2 4 4 4 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 31 31 31 32 32 32 10 10 10 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 14 14 14 43 43 43 44 44 44 2 2 2 2 2 2 2 2 2 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 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 9 17 4 9 17 4 9 17 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 5 18 19 5 18 19 5 18 19 28 29 30 28 29 30 28 29 30 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 10 26 27 10 26 27 10 26 27 13 31 32 13 31 32 13 31 32 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 16 43 44 16 43 44 16 43 44 45 46 47 45 46 47 45 46 47 -67.1412 59.744 176.3026 173.1117 -60.0031 56.5555 52.6075 179.4927 -63.9487 -47.3459 69.7796 -170.6412 72.961 -169.9135 -50.3343 -166.0089 -48.8835 70.6958 49.2348 172.3952 -68.0752 -71.0757 52.0847 171.6143 167.9 -68.9396 50.59 166.2035 44.0886 -72.9681 42.1134 -80.0014 162.9419 -78.6128 159.2724 42.2157 59.9454 177.1509 -62.5948 -175.8149 -58.6094 61.6449 -55.1559 62.0497 -177.696 178.0371 -62.0062 56.4567 -58.3042 61.6525 -179.8847 55.999 175.9557 -65.5815 -178.6343 59.8479 -57.4821 60.1716 -61.3463 -178.6763 -57.2156 -178.7334 63.9366 178.643 57.4139 -60.0643 -59.826 178.9449 61.4668 57.4326 -63.7965 178.7253 178.7195 56.9022 -59.5423 -59.8573 178.3254 61.8809 57.3791 -64.4382 179.1173 176.9995 55.349 -60.994 -60.9287 177.4207 61.0778 55.2485 -66.402 177.255 179.5115 -58.7817 57.6191 -58.784 62.9227 179.3235 57.6078 179.3146 -64.2847 176.9265 55.3348 -60.8279 55.302 -66.2897 177.5476 -61.0601 177.3482 61.1855 -177.0501 -56.0947 61.5947 -55.6001 65.3552 -176.9553 60.8366 -178.2081 -60.5186 60.4368 -179.8392 -60.1143 -60.9334 58.7907 178.5155 -178.027 -58.3029 61.4219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 282 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= 12561 NPrTT= 61155 LenC2= 9678 LenP2D= 30118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.10D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00187 0.00294 0.00334 0.00345 0.00349 0.00361 0.00364 0.00371 0.00374 0.00410 0.00482 0.00532 0.00690 0.03434 0.03440 0.03444 0.03449 0.03453 0.03461 0.03518 0.03532 0.03579 0.03671 0.04683 0.04741 0.04801 0.04802 0.04808 0.04808 0.04811 0.04835 0.04871 0.05001 0.05095 0.05434 0.05521 0.05536 0.05608 0.05634 0.05659 0.05881 0.06184 0.06234 0.07106 0.07917 0.08238 0.08414 0.08434 0.08451 0.08460 0.08469 0.08469 0.08474 0.08504 0.11784 0.12190 0.12275 0.12286 0.12296 0.12302 0.12304 0.12313 0.12630 0.15038 0.15424 0.15761 0.15866 0.15997 0.16005 0.16010 0.16028 0.16062 0.16226 0.16530 0.16611 0.16730 0.17162 0.18464 0.21396 0.21861 0.21908 0.21909 0.21922 0.22040 0.22130 0.22763 0.23931 0.27371 0.29177 0.29233 0.29265 0.29312 0.29343 0.29386 0.29410 0.29628 0.30407 0.31023 0.31397 0.31708 0.32754 0.33423 0.33850 0.33895 0.33985 0.33995 0.34003 0.34007 0.34013 0.34016 0.34027 0.34032 0.34040 0.34050 0.34063 0.34084 0.34104 0.34131 0.34146 0.34185 0.34203 0.34267 0.34290 0.34312 0.34325 0.34410 0.34445 0.34503 0.34554 0.34787 0.35092 0.36362 0.38268 0.47011 RFO step: Lambda=-1.31169422D-08. 1 2 0.00073092 0.00000047 0.00000018 0.00000003 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 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 A89 A90 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 2.69128 3.02031 2.88514 2.88211 2.91856 2.90159 2.09861 2.92327 2.09245 2.09243 2.92211 2.09263 2.09981 2.91955 2.09718 2.09838 2.92007 2.09846 2.09828 2.92014 2.09794 2.09836 2.08520 2.08150 2.09047 2.92026 2.09834 2.09835 2.07225 2.07851 2.09094 2.07209 2.09103 2.07887 2.92027 2.09842 2.09822 2.92110 2.09839 2.09841 2.91792 2.09649 2.09631 2.09109 2.08947 2.09108 1.93216 1.90363 1.90583 1.91354 1.92442 1.88348 1.89201 1.87726 1.84740 1.96410 1.92865 1.94898 1.99718 1.86804 1.91514 1.93862 1.87048 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-0.00012 -0.00017 -0.00015 -0.00010 -0.00015 -0.00013 -0.00039 -0.00035 -0.00038 -0.00034 -0.00030 -0.00033 -0.00036 -0.00032 -0.00035 0.00023 0.00022 0.00020 0.00021 0.00020 0.00018 0.00022 0.00020 0.00018 -0.00024 -0.00023 -0.00023 -0.00022 -0.00021 -0.00022 -0.00022 -0.00021 -0.00022 0.00020 0.00023 0.00021 0.00020 0.00022 0.00020 0.00019 0.00021 0.00019 -0.00019 -0.00018 -0.00016 -0.00019 -0.00018 -0.00016 -0.00019 -0.00018 -0.00017 2.69135 3.02018 2.88518 2.88213 2.91851 2.90163 2.09861 2.92330 2.09245 2.09240 2.92208 2.09264 2.09979 2.91955 2.09718 2.09838 2.92007 2.09845 2.09827 2.92013 2.09793 2.09837 2.08519 2.08151 2.09049 2.92028 2.09833 2.09834 2.07224 2.07850 2.09094 2.07209 2.09102 2.07886 2.92025 2.09843 2.09822 2.92110 2.09839 2.09841 2.91791 2.09649 2.09630 2.09109 2.08946 2.09107 1.93218 1.90357 1.90577 1.91353 1.92449 1.88352 1.89211 1.87721 1.84739 1.96409 1.92862 1.94899 1.99714 1.86810 1.91516 1.93850 1.87052 1.87088 1.95648 1.92745 1.91997 1.89309 1.90515 1.85887 1.97520 1.90406 1.91036 1.90905 1.90730 1.85395 1.97899 1.90766 1.90665 1.90759 1.90509 1.85368 1.97770 1.90596 1.90846 1.90706 1.90700 1.85356 1.97143 1.92870 1.87408 1.87100 1.91125 1.90698 1.97958 1.90700 1.90637 1.90719 1.90605 1.85342 1.87523 1.86263 1.95134 1.89608 1.93949 1.93596 1.87536 1.95078 1.86634 1.94121 1.89398 1.93315 1.97867 1.90755 1.90655 1.90677 1.90666 1.85347 1.97903 1.90817 1.90781 1.90588 1.90539 1.85335 1.97260 1.90517 1.90489 1.91164 1.91188 1.85388 1.93673 1.94717 1.93694 1.88137 1.87758 1.88124 -1.07207 1.05608 -3.14147 3.11017 -1.04486 1.04077 1.03879 -3.11624 -1.03061 -0.94178 1.08925 -3.07421 1.17647 -3.07569 -0.95596 -3.01017 -0.97913 1.14059 0.88390 3.01821 -1.14663 -1.24267 0.89163 3.00999 2.95088 -1.19800 0.92035 3.09390 0.93823 -1.08631 1.01983 -1.13584 3.12281 -1.17207 2.95544 0.93091 1.28988 -2.89743 -0.81903 -2.91055 -0.81467 1.26373 -0.72975 1.36613 -2.83865 3.01127 -1.15883 0.88806 -1.15454 0.95854 3.00543 0.88370 2.99678 -1.23952 3.13501 1.00546 -1.01631 1.00223 -1.12731 3.13410 -1.01649 3.13715 1.11538 -3.11505 1.03526 -0.98613 -0.98829 -3.12117 1.14062 1.03456 -1.09831 -3.11971 -3.13194 1.02118 -1.00012 -0.99902 -3.12909 1.13279 1.02147 -1.10860 -3.12991 -3.12497 1.02592 -0.99463 -0.99552 -3.12781 1.13483 1.02559 -1.10670 -3.12725 -3.13817 -1.00665 1.01437 -1.00599 1.12553 -3.13663 1.01449 -3.13717 -1.11615 -3.13540 1.01671 -1.00522 1.01583 -1.11524 -3.13717 -1.00482 -3.13589 1.12537 3.14035 -1.01093 1.00833 -1.01049 1.12141 3.14068 1.00882 3.14072 -1.12320 1.03998 3.13825 -1.04669 -1.08829 1.00998 3.10822 -3.11511 -1.01684 1.08141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.002817 0.000731 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.184233e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 3 11 12 4 9 17 5 18 19 6 20 21 7 22 23 8 24 25 10 26 27 28 29 30 13 31 32 33 34 35 36 37 38 14 39 40 15 41 42 16 43 44 45 46 47 1.4242 1.5983 1.5267 1.5251 1.5444 1.5355 1.1105 1.5469 1.1073 1.1073 1.5463 1.1074 1.1112 1.545 1.1098 1.1104 1.5452 1.1105 1.1104 1.5453 1.1102 1.1104 1.1034 1.1015 1.1062 1.5453 1.1104 1.1104 1.0966 1.0999 1.1065 1.0965 1.1065 1.1001 1.5453 1.1104 1.1103 1.5458 1.1104 1.1104 1.5441 1.1094 1.1093 1.1066 1.1057 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A89 A90 1 1 1 3 3 11 2 2 2 4 4 9 3 3 3 5 5 18 4 4 4 6 6 20 5 5 5 7 7 22 6 6 6 8 8 24 7 7 7 10 10 26 3 3 3 28 28 29 8 8 8 13 13 31 2 2 2 33 33 34 2 2 2 36 36 37 10 10 10 14 14 39 13 13 13 15 15 41 14 14 14 16 16 43 15 15 15 45 45 46 2 2 2 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 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 11 12 11 12 12 4 9 17 9 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 16 43 44 43 44 44 45 46 47 46 47 47 110.7043 109.0701 109.196 109.6377 110.2611 107.9153 108.4042 107.5591 105.8485 112.5348 110.5035 111.6684 114.4301 107.0309 109.7294 111.0748 107.1707 107.1908 112.1029 110.4368 110.0059 108.4592 109.1574 106.5049 113.167 109.0935 109.4573 109.3803 109.2837 106.2231 113.3923 109.2994 109.2414 109.2977 109.1508 106.2081 113.3102 109.2036 109.3485 109.2658 109.2651 106.2013 112.9565 110.4989 107.3815 107.199 109.5006 109.2705 113.4248 109.2618 109.2251 109.275 109.207 106.193 107.446 106.7185 111.8048 108.6354 111.1244 110.9222 107.4518 111.7727 106.9325 111.2234 108.5171 110.7595 113.367 109.2958 109.2382 109.251 109.2426 106.1959 113.3919 109.3295 109.3081 109.1984 109.1707 106.1899 113.0216 109.1587 109.1423 109.5272 109.5429 106.2198 110.9679 111.5647 110.9789 107.7935 107.5779 107.786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 11 11 11 12 12 12 1 1 1 3 3 3 12 12 12 1 1 1 3 3 3 11 11 11 2 2 2 9 9 9 17 17 17 2 2 2 4 4 4 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 31 31 31 32 32 32 10 10 10 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 14 14 14 43 43 43 44 44 2 2 2 2 2 2 2 2 2 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 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 4 9 17 4 9 17 4 9 17 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 5 18 19 5 18 19 5 18 19 28 29 30 28 29 30 28 29 30 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 10 26 27 10 26 27 10 26 27 13 31 32 13 31 32 13 31 32 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 16 43 44 16 43 44 16 43 44 45 46 47 45 46 47 45 46 -61.4164 60.5168 -179.9838 178.2046 -59.8621 59.6372 59.5278 -178.5389 -59.0396 -53.9429 62.4248 -176.1248 67.4249 -176.2075 -54.757 -172.4574 -56.0897 65.3607 50.6282 172.9172 -65.7124 -71.2132 51.0757 172.4462 169.0622 -68.6489 52.7216 177.2475 53.7289 -62.2629 58.412 -65.1066 178.9016 -67.1763 169.3051 53.3133 73.8509 -166.0701 -46.9773 -166.8204 -46.7415 72.3514 -41.8671 78.2118 -162.6953 172.493 -66.4407 50.838 -66.1881 54.8782 172.1569 50.5934 171.6597 -71.0615 179.6441 57.6332 -58.2055 57.4441 -64.5668 179.5945 -58.216 179.7732 63.9345 -178.4338 59.3583 -56.4572 -56.5835 -178.7914 65.3931 59.3188 -62.8891 -178.7046 -179.4416 58.5175 -57.2961 -57.2328 -179.2737 64.9127 58.5314 -63.5095 -179.3232 -179.0256 58.801 -56.9664 -57.0193 -179.1928 65.0398 58.7825 -63.3909 -179.1584 -179.8171 -57.6892 58.108 -57.651 64.4769 -179.7259 58.1137 -179.7584 -63.9612 -179.6317 58.2666 -57.5812 58.2155 -63.8862 -179.734 -57.5592 -179.6609 64.4913 179.9172 -57.9352 57.7612 -57.9081 64.2396 179.9359 57.7903 179.9379 -64.3657 59.5974 179.8188 -59.9618 -62.3436 57.8778 178.0972 -178.4714 -58.2499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 AuxInfo=1/0/N:16,9,11,12,15,14,13,10,8,7,6,5,4,3,2,1/E:(3,4)/CRV:15.4,16.1/rA:47O1N4CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s3;s8;s2;s2;s10;s13;s14;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.375217 0.000000 2.344147 1.489899 0.000000 2.905616 2.475872 1.532963 0.000000 4.201936 3.859891 2.584925 1.532508 0.000000 5.175332 4.992083 3.923951 2.526370 1.531227 0.000000 6.518986 6.332865 5.111753 3.888461 2.528320 1.530510 0.000000 7.621044 7.516334 6.418938 5.051649 3.887770 2.525741 1.530341 0.000000 2.818271 2.461534 1.520723 2.569519 2.983711 4.455610 5.350763 6.782616 0.000000 8.973613 8.862019 7.669559 6.401340 5.087366 3.908023 2.559294 1.532038 7.857175 0.000000 2.344153 1.505992 2.455627 3.811571 5.036258 6.319040 7.561843 8.837239 2.893973 10.117962 0.000000 2.344046 1.505924 2.455713 2.829904 4.337152 5.158336 6.614428 7.606021 3.801287 9.043352 2.455632 0.000000 10.141324 10.073155 8.966323 7.608703 6.413069 5.083516 3.927742 2.558167 9.259521 1.530874 11.392619 10.114301 0.000000 11.480552 11.404021 10.225730 8.938624 7.644769 6.425141 5.116925 3.929174 10.392347 2.558002 12.673502 11.523576 1.532120 0.000000 12.683473 12.630371 11.516027 10.164994 8.955030 7.640846 6.448005 5.116039 11.772532 3.926472 13.947140 12.639099 2.558266 1.529247 0.000000 13.983459 13.914179 12.738060 11.445332 10.158835 8.927881 7.631873 6.416108 12.896688 5.074981 15.186702 13.990591 3.899495 2.519291 1.521181 0.000000 3.256962 2.079360 1.098472 2.145276 2.966892 4.301373 5.388625 6.710028 2.136171 7.908997 2.607484 2.670989 9.213342 10.439822 11.732060 12.924181 0.000000 2.511227 2.615184 2.175957 1.097485 2.138480 2.721021 4.148892 5.144531 2.996815 6.548098 4.076995 2.947470 7.666699 9.039714 10.211577 11.534914 3.042534 0.000000 3.471884 2.825059 2.162541 1.097124 2.133312 2.696358 4.115638 5.095229 3.482373 6.506510 4.139517 2.589071 7.599129 8.982705 10.124154 11.447936 2.362004 1.758717 0.000000 4.233017 4.125161 2.863136 2.171044 1.095685 2.143063 2.746842 4.168744 2.694512 5.201440 5.196235 4.903539 6.598699 7.729620 9.102678 10.238051 3.429454 2.483974 3.051459 0.000000 4.844028 4.228907 2.810555 2.162604 1.096370 2.165005 2.749135 4.167090 3.174971 5.202947 5.199782 4.676676 6.578101 7.716707 9.061311 10.193284 2.788085 3.050656 2.494806 1.770670 0.000000 4.957158 5.055320 4.214266 2.763954 2.162855 1.096824 2.161936 2.763632 4.710529 4.188439 6.471307 5.218541 5.212602 6.603157 7.739961 9.077297 4.809319 2.500809 3.037674 2.479397 3.070024 0.000000 5.476352 5.132628 4.178581 2.742870 2.161036 1.096768 2.159132 2.741175 5.010839 4.184967 6.473793 4.987996 5.174052 6.583173 7.681738 9.022534 4.379754 3.040245 2.451564 3.052923 2.519728 1.765144 0.000000 6.939754 6.552718 5.218521 4.167541 2.749023 2.163271 1.096624 2.158883 5.450215 2.802090 7.659508 6.829966 4.208887 5.241667 6.611316 7.694586 5.280699 4.676338 4.304072 3.074332 2.513582 3.068630 2.515313 0.000000 6.551211 6.507819 5.266569 4.193639 2.768156 2.161660 1.096693 2.160473 5.202204 2.784764 7.676918 7.009260 4.229021 5.243943 6.653108 7.736256 5.662432 4.352312 4.669358 2.532274 3.087017 2.501294 3.065495 1.765232 0.000000 7.466026 7.547198 6.592460 5.161453 4.170763 2.736687 2.158931 1.097129 6.954736 2.154560 8.938221 7.627212 2.802131 4.220911 5.263801 6.629093 7.036592 5.018176 5.262301 4.355692 4.695783 2.518538 3.039972 3.063524 2.516175 0.000000 7.825358 7.601679 6.565037 5.155649 4.165091 2.752884 2.154866 1.097119 7.145575 2.156059 8.936101 7.485032 2.759824 4.198755 5.197642 6.562428 6.743142 5.320077 4.962379 4.692102 4.342557 3.102046 2.511577 2.492621 3.061898 1.761130 0.000000 3.217950 2.753483 2.194379 3.528140 4.009385 5.509431 6.361056 7.820150 1.093028 8.851042 2.571790 4.156693 10.278181 11.373724 12.775585 13.865732 2.482539 3.977865 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7.049989 5.446723 5.158355 4.449419 4.792060 11.366647 9.632547 10.808401 3.128205 2.581995 13.008880 13.827602 13.045808 11.308284 11.936336 12.993759 3.096233 2.538154 1.775865 0.000000 13.041463 12.893284 11.751990 10.379963 9.215360 7.830442 6.695500 5.284628 12.223905 4.254560 14.239768 12.774441 2.810566 2.178496 1.109412 2.181792 11.865120 10.555845 10.226881 9.439798 9.323141 7.934258 7.768319 6.827308 7.041385 5.451924 5.175993 13.134503 11.496343 12.526114 4.450243 4.787026 14.503746 14.994702 14.300888 11.985723 12.682857 13.740470 2.585076 3.129837 2.533460 3.093556 0.000000 12.863155 12.885779 11.755336 10.364373 9.196112 7.824247 6.684005 5.281342 12.060381 4.249541 14.252190 12.923432 2.808911 2.178213 1.109317 2.181925 12.016323 10.384543 10.358341 9.246462 9.466039 7.734772 7.969588 7.038100 6.797338 5.156102 5.472980 13.008413 11.298613 12.234109 4.784825 4.438826 14.406829 15.007633 14.427433 12.111467 12.968066 13.876468 3.135793 2.577586 3.093565 2.533620 1.774514 0.000000 14.553530 14.316090 13.004217 11.778650 10.427583 9.243299 7.864046 6.725063 13.284716 5.318239 15.545968 14.355223 4.284016 2.842313 2.198080 1.106557 13.032715 12.053302 11.764029 10.494291 10.377193 9.494014 9.339340 7.785122 7.987393 7.069944 6.851114 14.090390 12.420480 13.677422 5.201181 5.497681 15.711657 16.405952 15.518337 13.683149 14.186032 15.385444 4.475223 4.812790 2.615778 3.161979 2.549163 3.108316 0.000000 15.149309 15.054063 13.835951 12.510613 11.247742 9.945390 8.672400 7.363750 14.131014 6.099958 16.366452 15.066076 4.782156 3.540535 2.204963 1.105701 13.975843 12.648198 12.479473 11.304599 11.350373 10.012382 10.038251 8.792359 8.785187 7.460334 7.475730 15.011774 13.306468 14.407256 6.267419 6.265379 16.531596 17.169942 16.438915 14.302657 14.997900 16.052879 4.942203 4.937466 3.819369 3.819753 2.528997 2.531535 1.787408 0.000000 14.395981 14.312554 13.010877 11.768093 10.414101 9.241159 7.857795 6.725361 13.137455 5.317717 15.560963 14.491664 4.285242 2.845320 2.198214 1.106550 13.175147 11.905633 11.882133 10.323563 10.510486 9.329643 9.511205 7.975727 7.775760 6.845348 7.081883 13.976405 12.240766 13.412596 5.495935 5.199572 15.625424 16.421167 15.639474 13.796677 14.446177 15.510503 4.817838 4.472671 3.168342 2.617660 3.108276 2.547065 1.785637 1.787317 0.000000 2.1498978 0.0870411 0.0857192 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= 205 205 207 208 208 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 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= 12561 NPrTT= 61155 LenC2= 9561 LenP2D= 29717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.14D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 205 205 205 205 205 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -680.461961180062 -680.628063670730 -0.166102490668 -680.819138502916 -0.191074832186 -678.143356129087 2.675782373829 -680.814968882944 -2.671612753856 -681.023342689896 -0.208373806952 -681.027460634232 -0.004117944336 -681.028338471979 -0.000877837748 -681.028361104097 -0.000022632118 -681.028368450421 -0.000007346324 -681.027920805330 0.000447645091 -681.027921064611 -0.000000259281 -681.027921128653 -0.000000064041 -681.027921236982 -0.000000108329 -681.027921246031 -0.000000009049 -681.027921246280 -0.000000000249 -681.027921246301 -0.000000000021 -681.027921246320 -0.000000000019 -681.027921246 18 6.783328482775e+02 -3.787200549302e+03 1.325606923593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081713. IVT= 169160 IEndB= 169160 NGot= 402653184 MDV= 96116144 LenX= 96116144 LenY= 96066419 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.47900991e-02 -1.13289003e-01 -1.68643144e+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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002288775 0.005468144 0.046677331 -0.015187807 0.010679880 0.002256714 0.022252571 -0.015983444 -0.014002874 0.006786136 -0.001881958 0.002845200 -0.003883878 0.005424333 0.001932367 -0.001155172 -0.009419468 -0.004301696 0.002400544 0.008944481 0.002692389 0.004013024 -0.005098435 -0.000674679 0.005823595 -0.010701978 0.003587551 -0.000487962 0.003210786 0.000579234 -0.008598969 0.004453765 -0.007235434 -0.007475957 0.004792403 -0.007628821 0.000334327 -0.003175349 0.000061390 -0.004316443 0.004955274 -0.000159329 -0.002158866 -0.004001280 -0.000466421 0.005850513 0.002455735 0.000658541 0.001199531 -0.001990322 -0.010261873 -0.006572811 0.000102718 0.006764970 0.000663340 0.004885603 -0.005009434 -0.000835180 -0.006017658 0.003468553 0.002167655 -0.005061043 -0.007240825 -0.000697909 0.003447153 0.006646758 0.000515893 0.007029913 -0.004635394 -0.000025098 -0.003976152 -0.007011145 -0.000229201 -0.006622850 0.004630417 -0.000914878 0.004176853 0.006875164 -0.000120086 0.006703731 -0.004956622 -0.006723271 -0.001365376 -0.001663054 0.006136922 -0.000356925 -0.003207187 -0.001021289 0.004579447 0.004676575 0.000382339 -0.004726871 -0.007017973 0.000255163 -0.006598416 0.005136345 0.002485846 -0.001753359 0.001289486 -0.002669882 0.002364364 0.001034211 -0.005463949 -0.005410642 -0.008996024 0.002459798 -0.001885068 0.000902853 0.001972314 0.006500254 -0.010065179 -0.003147971 0.001580116 0.001271761 -0.000014868 0.006420462 -0.005255516 -0.000545750 0.004935852 0.006898952 0.000645176 -0.004908903 -0.006736208 0.000814858 -0.006084573 0.005361258 -0.001774932 0.006437851 -0.004770623 -0.000786118 0.005041528 0.006462435 0.000647180 -0.004045494 -0.006064818 0.007948104 0.002231524 0.000073008 0.001342196 -0.005756607 0.004577664 0.046677331 0.006745190 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -681.043392960286 -681.043424650000 -0.000031689714 -681.043424676593 -0.000000026593 -681.043424724172 -0.000000047580 -681.043424734904 -0.000000010732 -681.043424735380 -0.000000000476 -681.043424735442 -0.000000000062 -681.043424735465 -0.000000000023 -681.043424735 8 6.772621596343e+02 -3.747738454717e+03 1.306579938886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081713. IVT= 169160 IEndB= 169160 NGot= 402653184 MDV= 96116144 LenX= 96116144 LenY= 96066419 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.670928 -14.113297 -9.940116 -9.924651 -9.924200 -9.890576 -9.887548 -9.886292 -9.884848 -9.884741 -9.883553 -9.883021 -9.882417 -9.882164 -9.879530 -9.876660 -0.931053 -0.741986 -0.728310 -0.718964 -0.704075 -0.681471 -0.662052 -0.648011 -0.614706 -0.593120 -0.572228 -0.539985 -0.515742 -0.509254 -0.505392 -0.497839 -0.451340 -0.431963 -0.429276 -0.421126 -0.411397 -0.401744 -0.386211 -0.378250 -0.375421 -0.366569 -0.363499 -0.359690 -0.347588 -0.344105 -0.336580 -0.335292 -0.331225 -0.324382 -0.316007 -0.310822 -0.302139 -0.296252 -0.288354 -0.286222 -0.281942 -0.278778 -0.273883 -0.273703 -0.270534 -0.268399 -0.251708 -0.138684 -0.134812 0.045284 0.072295 0.081548 0.084171 0.085800 0.087550 0.092126 0.093677 0.097862 0.104842 0.112136 0.115529 0.120636 0.131818 0.133613 0.139414 0.145941 0.148241 0.152118 0.158106 0.160253 0.165878 0.167667 0.169201 0.174299 0.177056 0.178948 0.181589 0.187346 0.189345 0.191866 0.196399 0.197439 0.201408 0.204164 0.206983 0.216300 0.224836 0.230784 0.232409 0.239839 0.242693 0.244866 0.251353 0.258054 0.267348 0.272911 0.279344 0.281627 0.293255 0.298996 0.303690 0.308365 0.310996 0.313444 0.317350 0.326258 0.328736 0.332826 0.338930 0.342413 0.351676 0.356439 0.371426 0.381649 0.383987 0.394018 0.409465 0.420432 0.428635 0.433554 0.447343 0.455286 0.466601 0.478200 0.488511 0.493845 0.502667 0.513945 0.522285 0.528797 0.543585 0.545098 0.558397 0.570096 0.601015 0.624970 0.648583 0.721890 0.736718 0.767391 0.804512 0.831930 0.843099 0.856434 0.861062 0.875362 0.905390 0.913412 0.924296 0.952648 0.957370 0.969234 0.975460 0.981170 0.992356 1.016827 1.018261 1.024851 1.044310 1.055135 1.061586 1.074557 1.084736 1.087971 1.099794 1.106163 1.110438 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0.97366 0.79101 0.89823 0.23621 0.11493 0.16897 1.17431 0.81422 0.72384 0.61793 0.85951 0.88092 0.91063 0.04645 0.14883 0.19657 1.17432 0.81423 0.72487 0.61171 0.85873 0.88049 0.90981 0.04035 0.14522 0.19330 1.17431 0.81428 0.72447 0.60706 0.85278 0.88306 0.91275 0.04656 0.14842 0.19318 1.17427 0.81436 0.72498 0.68407 0.88231 0.90178 0.91427 0.16616 0.20396 0.23049 0.51674 0.27767 0.50447 0.23707 0.51741 0.28729 0.51563 0.27891 0.51367 0.29809 0.51343 0.28266 0.51409 0.29361 0.51400 0.29408 0.51376 0.29148 0.51377 0.29093 0.51386 0.29343 0.51383 0.27533 0.51135 0.25907 0.49828 0.23287 0.51385 0.29479 0.51373 0.29421 0.51118 0.21375 0.51007 0.24405 0.51065 0.29109 0.51074 0.21561 0.51048 0.29056 0.51031 0.24796 0.51366 0.29715 0.51360 0.29622 0.51357 0.29917 0.51350 0.29885 0.51417 0.29129 0.51415 0.29061 0.51097 0.27971 0.51142 0.27352 0.51095 0.27924 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.463069 0.016683 -0.000532 -0.415211 -0.401819 -0.393301 -0.385520 -0.385834 -0.761642 -0.381485 -0.588562 -0.588399 -0.373197 -0.353032 -0.356878 -0.696638 0.205584 0.258464 0.195301 0.205457 0.188249 0.203904 0.192297 0.191920 0.194763 0.195300 0.192710 0.210835 0.229584 0.268848 0.191364 0.192063 0.275075 0.245874 0.198264 0.273654 0.198961 0.241726 0.189195 0.190173 0.187259 0.187642 0.194542 0.195232 0.209319 0.215067 0.209808 0.00000 1.77327112e-01 -3.04248185e-01 -1.66760377e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4507 -0.7733 -4.2386 4.3321 -106.0334 -103.0299 -108.0984 4.8391 24.1000 -4.2052 -0.3128 2.6906 -2.3778 4.8391 24.1000 -4.2052 -83.6508 4.6641 -1.6717 -22.4846 -18.6000 -126.1721 19.6317 -3.9945 0.2528 17.2469 -15791.3723 -612.2452 -324.1319 180.3654 704.8423 -11.1412 0.5402 20.6857 10.6063 -2709.0288 -2842.3330 -159.0243 -108.8838 8.6941 23.8971 0 -681.0434247 5.597E-9 7.648E-6 -0.2325566,2.0004205,-1.7678639,3.5977375,17.9177629,-3.1264992 C01 [X(C14H31N1O1)] 0.1773271 -0.3042482 -1.6676038 @ -0.000008824 0.000000348 0.000015675 0.000027604 -0.000016710 -0.000013929 0.000011687 0.000019601 0.000002943 -0.000014762 0.000015159 -0.000015755 0.000015211 -0.000007594 -0.000001778 -0.000008028 -0.000000723 0.000005104 -0.000003210 0.000000262 -0.000000949 0.000003069 -0.000001534 0.000003308 -0.000007621 -0.000007793 -0.000019338 -0.000008494 -0.000004960 -0.000001544 -0.000024509 -0.000005613 0.000000615 -0.000006705 0.000028295 0.000003851 0.000008617 0.000000265 0.000004497 -0.000004771 -0.000002448 -0.000002354 0.000006428 -0.000002120 0.000001530 0.000002748 0.000000308 0.000002870 -0.000006305 0.000007269 0.000001571 0.000003420 -0.000012707 0.000007378 -0.000004829 -0.000007375 0.000000783 -0.000013004 -0.000009410 -0.000008464 0.000004899 0.000010251 -0.000000279 0.000000168 -0.000005636 0.000002200 0.000002477 0.000001842 0.000004443 0.000000482 0.000002569 -0.000000532 0.000000093 0.000000132 -0.000008466 -0.000000324 -0.000006663 0.000001683 0.000000617 0.000002137 0.000005399 0.000007669 0.000005217 -0.000016560 0.000005806 -0.000005011 0.000004998 0.000005887 -0.000003105 -0.000005229 0.000001948 0.000002871 0.000000668 -0.000000050 0.000002631 -0.000007789 0.000005885 0.000002940 -0.000005533 -0.000000590 -0.000001607 -0.000000548 0.000002183 0.000010333 -0.000001922 0.000000843 -0.000003187 0.000008272 0.000001597 0.000005626 0.000011729 0.000006387 0.000001247 0.000012501 -0.000000610 0.000001267 0.000006442 -0.000000441 -0.000008593 0.000001993 -0.000000131 0.000001372 0.000000286 0.000000331 0.000000346 -0.000006860 -0.000003070 0.000002252 0.000009134 0.000000309 -0.000008451 0.000003729 -0.000003005 0.000001435 -0.000000895 -0.000004847 -0.000003128 0.000001093 -0.000002235 -0.000001606 -0.000005973 198.15589999999992 AuxInfo=1/0/N:16,9,11,12,15,14,13,10,8,7,6,5,4,3,2,1/E:(3,4)/CRV:15.4,16.1/rA:47O1N4CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s3;s8;s2;s2;s10;s13;s14;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000114443 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C14H31NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:16,9,11,12,15,14,13,10,8,7,6,5,4,3,2,1/E:(3,4)/CRV:15.4,16.1/rA:47O1N4CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s3;s8;s2;s2;s10;s13;s14;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27219.inp" -scrdir="/scratch/" chk=000114443-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 000114443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000192 0.000056 0.108163 0.025125 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.635107e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1082.8529597491 222 508 222 65 65 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 0 198.15589999999992 AuxInfo=1/0/N:16,9,11,12,15,14,13,10,8,7,6,5,4,3,2,1/E:(3,4)/CRV:15.4,16.1/rA:47O1N4CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s3;s8;s2;s2;s10;s13;s14;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.424163 0.000000 2.488417 1.598277 0.000000 2.959583 2.549203 1.544435 0.000000 4.384361 3.972431 2.598936 1.546927 0.000000 5.344377 5.109768 3.960248 2.565968 1.546316 0.000000 6.759296 6.488970 5.175497 3.953455 2.580257 1.544962 0.000000 7.851203 7.690343 6.512313 5.148410 3.964649 2.582697 1.545236 0.000000 2.928722 2.528410 1.535456 2.561360 3.096797 4.567545 5.537586 6.966804 0.000000 9.244501 9.044031 7.756560 6.497177 5.161930 3.965164 2.581739 1.545272 8.063299 0.000000 2.404167 1.526748 2.554524 3.896447 5.149323 6.442455 7.722210 9.018931 2.953901 10.301158 0.000000 2.404715 1.525146 2.562974 2.983500 4.442616 5.284590 6.740915 7.773749 3.883842 9.196422 2.467707 0.000000 10.395212 10.272909 9.082214 7.731780 6.510591 5.166205 3.965769 2.583521 9.461891 1.545337 11.598934 10.311535 0.000000 11.770810 11.612268 10.339153 9.063687 7.744512 6.512162 5.164423 3.966470 10.614732 2.582722 12.882599 11.709928 1.545341 0.000000 12.954474 12.855817 11.657980 10.315133 9.077529 7.749651 6.512458 5.166978 11.993748 3.966618 14.180136 12.868032 2.583460 1.545779 0.000000 14.311516 14.180562 12.916067 11.632102 10.321261 9.074309 7.741280 6.508253 13.171087 5.159630 15.458926 14.244525 3.962019 2.576926 1.544098 0.000000 3.398058 2.181112 1.110539 2.195471 2.924116 4.284917 5.372639 6.741269 2.202304 7.910208 2.736159 2.742127 9.267956 10.472283 11.819404 13.037351 0.000000 2.505539 2.674657 2.147809 1.107278 2.202477 2.882737 4.306416 5.350081 2.811760 6.748928 4.106424 3.226244 7.891484 9.266762 10.453158 11.806961 3.076439 0.000000 3.348432 2.790159 2.183094 1.107265 2.151828 2.697709 4.160407 5.168472 3.512389 6.586807 4.182610 2.610401 7.715237 9.102470 10.280764 11.643597 2.489193 1.782366 0.000000 4.556456 4.331085 2.916261 2.194436 1.107373 2.168347 2.790854 4.225766 2.829825 5.256150 5.380405 5.103366 6.658055 7.795446 9.172578 10.348914 3.395961 2.519473 3.078642 0.000000 4.991977 4.285765 2.792233 2.191760 1.111170 2.180254 2.809424 4.259386 3.338773 5.283485 5.265383 4.671745 6.699595 7.830091 9.218281 10.389040 2.682557 3.114782 2.563734 1.777674 0.000000 5.141233 5.204221 4.267717 2.784203 2.178393 1.109782 2.180925 2.802920 4.783918 4.251276 6.622040 5.421355 5.274358 6.686695 7.818179 9.197384 4.825126 2.653461 2.984471 2.522783 3.094205 0.000000 5.547412 5.184844 4.200240 2.794721 2.183584 1.110417 2.180147 2.823018 5.115875 4.258206 6.548451 5.035349 5.299025 6.700917 7.845285 9.216916 4.369246 3.234743 2.463097 3.088290 2.536620 1.775727 0.000000 7.177140 6.694266 5.286281 4.255201 2.820046 2.180378 1.110455 2.180596 5.691664 2.805608 7.810820 6.898778 4.255156 5.280092 6.693922 7.819582 5.255682 4.844200 4.390689 3.133421 2.592379 3.096420 2.527482 0.000000 6.856598 6.694626 5.320145 4.235701 2.796335 2.179557 1.110362 2.178624 5.368399 2.813424 7.853609 7.176815 4.249276 5.281865 6.685883 7.816699 5.618786 4.468761 4.697175 2.548142 3.115517 2.544706 3.095476 1.776048 0.000000 7.712882 7.753086 6.700433 5.260786 4.247427 2.815423 2.179172 1.110180 7.100335 2.180010 9.145466 7.873382 2.805593 4.251062 5.277590 6.682925 7.094950 5.229536 5.330740 4.406594 4.788613 2.578687 3.159800 3.095394 2.528328 0.000000 7.989628 7.744704 6.668626 5.268880 4.259922 2.808250 2.181219 1.110406 7.345984 2.180169 9.102567 7.609913 2.819447 4.258342 5.293819 6.695041 6.807510 5.544226 5.052068 4.768930 4.466130 3.112794 2.592401 2.542408 3.095496 1.775783 0.000000 3.484761 2.913052 2.212884 3.525867 4.032194 5.551968 6.441050 7.916173 1.103440 8.944058 2.744516 4.286753 10.383790 11.480992 12.896170 14.027216 2.486064 3.860751 4.363886 3.767096 4.053713 5.850386 6.054536 6.470645 6.250628 8.117142 8.287264 0.000000 3.849094 3.494925 2.180693 2.719887 2.655649 4.115746 4.833929 6.311173 1.101482 7.275980 4.021105 4.716269 8.719493 9.787981 11.205204 12.321395 2.670057 3.049531 3.751486 2.099570 2.843685 4.415237 4.824734 4.956917 4.527564 6.497142 6.804036 1.774718 0.000000 2.420765 2.599023 2.143874 2.877008 3.587915 4.887508 5.934703 7.264226 1.106227 8.414717 3.104200 4.050362 9.744428 10.939222 12.266369 13.478164 3.072495 2.683157 3.854759 3.214228 4.099606 4.851506 5.492289 6.271845 5.695874 7.229243 7.687790 1.804513 1.800354 0.000000 9.555993 9.193609 7.834468 6.686670 5.290755 4.254287 2.817310 2.180116 8.178051 1.110393 10.370296 9.309748 2.180345 2.809698 4.255181 5.276902 7.834068 7.105975 6.732071 5.455468 5.176500 4.786662 4.441005 2.584159 3.151211 3.095600 2.530275 8.974339 7.368975 8.663894 0.000000 9.315710 9.188894 7.847312 6.668919 5.266389 4.249932 2.802376 2.179646 7.940994 1.110401 10.394187 9.517382 2.179469 2.812249 4.252609 5.275886 8.069898 6.853861 6.935056 5.124548 5.440618 4.452443 4.789078 3.113209 2.576451 2.540852 3.095462 8.798956 7.067553 8.244208 1.775853 0.000000 2.575800 2.130102 2.806431 4.202713 5.310268 6.686654 7.878079 9.231561 2.593921 10.451850 1.096586 3.408002 11.792640 13.028633 14.361321 15.600885 3.158370 4.296746 4.732417 5.313313 5.480430 6.814431 6.964355 8.006680 7.854499 9.318196 9.442159 2.181032 3.661921 2.582831 10.554191 10.428220 0.000000 2.633947 2.122942 3.493693 4.665137 6.037953 7.225826 8.583998 9.806698 3.959689 11.148579 1.099898 2.618528 12.389384 13.721165 14.972365 16.291788 3.709858 4.735319 4.810549 6.317110 6.220286 7.316086 7.252632 8.722702 8.759389 9.872609 9.832214 3.780487 5.047434 3.921284 11.256842 11.279805 1.784125 0.000000 3.376533 2.193222 2.767970 4.189166 5.281010 6.620566 7.810938 9.150939 3.276405 10.369938 1.106476 2.776944 11.705531 12.940583 14.270688 15.510063 2.487510 4.655296 4.374477 5.592048 5.162707 6.972697 6.653001 7.742142 7.997589 9.406724 9.185721 2.876526 4.218551 3.745774 10.320561 10.502907 1.816963 1.817486 0.000000 2.551688 2.128724 2.850975 2.670183 4.120364 4.679422 6.193583 7.075599 4.215978 8.553872 3.404090 1.096505 9.572014 11.017484 12.105576 13.522290 3.209828 2.742908 2.084665 4.860936 4.519332 4.691181 4.352272 6.468283 6.697581 7.092267 6.862944 4.845660 4.906437 4.277969 8.750284 8.924679 4.214382 3.562847 3.803860 0.000000 3.374385 2.191443 2.750172 3.249408 4.496572 5.363679 6.718815 7.782373 4.167860 9.140001 2.804363 1.106526 10.284435 11.635529 12.819641 14.159201 2.469607 3.807126 2.731194 5.264276 4.464628 5.710018 5.000595 6.701565 7.236290 8.031984 7.544242 4.448046 4.900910 4.595673 9.123624 9.521114 3.814433 3.092778 2.660259 1.818012 0.000000 2.665674 2.124517 3.498503 4.009279 5.505494 6.315839 7.797452 8.785762 4.645043 10.233832 2.593457 1.100091 11.308769 12.731139 13.854620 15.253408 3.696505 4.085554 3.655244 6.114145 5.765095 6.364679 6.048677 7.987304 8.221709 8.827524 8.597840 4.922768 5.579354 4.664868 10.375584 10.558518 3.567349 2.262461 3.010831 1.782892 1.815906 0.000000 10.502803 10.318607 9.201212 7.817013 6.700211 5.285819 4.258720 2.811396 9.750782 2.180649 11.670368 10.193248 1.110438 2.180071 2.814507 4.253244 9.324382 8.026502 7.642111 7.020671 6.841342 5.444945 5.183308 4.460171 4.788604 3.122525 2.590936 10.676909 9.089368 10.068646 2.538388 3.095689 11.964405 12.415097 11.740583 9.419009 10.111769 11.167481 0.000000 10.287749 10.316979 9.213884 7.804286 6.682427 5.284827 4.249780 2.813718 9.553729 2.179824 11.693630 10.386518 1.110333 2.179884 2.809200 4.248830 9.524686 7.807247 7.824624 6.767437 7.043913 5.157208 5.487774 4.785884 4.431328 2.578525 3.149241 10.530377 8.846993 9.711248 3.095683 2.532949 11.855043 12.438434 11.902800 9.585141 10.474698 11.341236 1.775868 0.000000 12.019441 11.731477 10.400754 9.202926 7.834261 6.694455 5.289633 4.256166 10.706470 2.815383 12.940713 11.800239 2.181076 1.110421 2.179760 2.803562 10.417735 9.532398 9.209455 7.935695 7.761689 7.041360 6.819362 5.169472 5.474486 4.787329 4.447422 11.509175 9.862261 11.136317 2.585424 3.142063 13.114379 13.811600 12.903766 11.171291 11.623591 12.846231 2.534532 3.096246 0.000000 11.827616 11.725197 10.406423 9.187309 7.813486 6.689222 5.276974 4.254149 10.521015 2.809693 12.956290 11.963522 2.180807 1.110433 2.179409 2.802205 10.591562 9.344250 9.357359 7.706338 7.934647 6.817726 7.049988 5.446723 5.158355 4.449419 4.792060 11.366647 9.632547 10.808402 3.128206 2.581996 13.008880 13.827603 13.045808 11.308284 11.936337 12.993759 3.096233 2.538155 1.775866 0.000000 13.041463 12.893284 11.751990 10.379963 9.215360 7.830443 6.695500 5.284628 12.223905 4.254560 14.239768 12.774441 2.810567 2.178496 1.109412 2.181792 11.865120 10.555845 10.226880 9.439798 9.323141 7.934259 7.768319 6.827308 7.041386 5.451924 5.175993 13.134504 11.496343 12.526114 4.450244 4.787026 14.503746 14.994702 14.300888 11.985723 12.682858 13.740470 2.585077 3.129837 2.533460 3.093556 0.000000 12.863155 12.885779 11.755336 10.364372 9.196112 7.824246 6.684005 5.281342 12.060382 4.249540 14.252190 12.923432 2.808911 2.178213 1.109317 2.181924 12.016323 10.384543 10.358340 9.246463 9.466040 7.734773 7.969588 7.038100 6.797338 5.156102 5.472980 13.008414 11.298613 12.234109 4.784826 4.438826 14.406829 15.007633 14.427433 12.111467 12.968067 13.876468 3.135793 2.577586 3.093565 2.533619 1.774513 0.000000 14.553530 14.316090 13.004217 11.778650 10.427583 9.243298 7.864046 6.725063 13.284716 5.318238 15.545968 14.355223 4.284017 2.842312 2.198080 1.106558 13.032715 12.053302 11.764029 10.494292 10.377193 9.494015 9.339340 7.785121 7.987393 7.069944 6.851114 14.090391 12.420480 13.677422 5.201181 5.497681 15.711657 16.405952 15.518336 13.683149 14.186032 15.385443 4.475223 4.812790 2.615778 3.161979 2.549164 3.108316 0.000000 15.149309 15.054062 13.835952 12.510612 11.247743 9.945390 8.672400 7.363750 14.131014 6.099958 16.366452 15.066077 4.782156 3.540535 2.204963 1.105701 13.975843 12.648199 12.479473 11.304600 11.350374 10.012382 10.038251 8.792359 8.785187 7.460334 7.475730 15.011774 13.306468 14.407256 6.267420 6.265379 16.531595 17.169942 16.438915 14.302657 14.997901 16.052879 4.942204 4.937466 3.819369 3.819753 2.528997 2.531535 1.787409 0.000000 14.395980 14.312553 13.010877 11.768092 10.414101 9.241159 7.857795 6.725360 13.137454 5.317716 15.560962 14.491664 4.285242 2.845319 2.198214 1.106550 13.175146 11.905632 11.882132 10.323563 10.510486 9.329643 9.511204 7.975726 7.775760 6.845347 7.081883 13.976405 12.240766 13.412595 5.495935 5.199572 15.625423 16.421167 15.639473 13.796676 14.446177 15.510502 4.817838 4.472671 3.168342 2.617659 3.108276 2.547064 1.785638 1.787317 0.000000 C14H31NO 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 0 198.15589999999992 AuxInfo=1/0/N:16,9,11,12,15,14,13,10,8,7,6,5,4,3,2,1/E:(3,4)/CRV:15.4,16.1/rA:47O1N4CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s3;s8;s2;s2;s10;s13;s14;s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1498982 0.0870411 0.0857192 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= 12561 NPrTT= 61155 LenC2= 9561 LenP2D= 29717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.14D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 204 205 205 205 205 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -680.496932731490 -680.633677047851 -0.136744316362 -680.751677447729 -0.118000399878 -679.557021996881 1.194655450848 -680.983410574562 -1.426388577681 -681.040356847903 -0.056946273341 -681.042719163249 -0.002362315346 -681.042946366982 -0.000227203733 -681.042959795214 -0.000013428232 -681.043415523802 -0.000455728587 -681.043414743624 0.000000780178 -681.043415905880 -0.000001162256 -681.043415901098 0.000000004783 -681.043415915710 -0.000000014612 -681.043415916132 -0.000000000422 -681.043415916147 -0.000000000015 -681.043415916158 -0.000000000010 -681.043415916 17 6.772623570523e+02 -3.747738754986e+03 1.306580022269e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082093. IVT= 169540 IEndB= 169540 NGot= 402653184 MDV= 96115764 LenX= 96115764 LenY= 96066039 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= 24753 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= 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= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311926207. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 1.50D+02 3.06D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 2.65D+01 9.20D-01. 141 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 7.24D-02 2.78D-02. 139 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 1.23D-05 3.24D-04. 49 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 4.24D-10 1.23D-06. 3 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.14D-14 6.62D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 614 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.266 -1.916 148.846 -1.400 -0.529 140.910 254.918 -3.511 244.890 1.846 -3.244 266.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2485S 2017-08-22T09:26:41.000+02:00 -18.67093 -14.11329 -9.94011 -9.92465 -9.92421 -9.89058 -9.88755 -9.88629 -9.88485 -9.88474 -9.88355 -9.88302 -9.88241 -9.88216 -9.87952 -9.87666 -0.93105 -0.74199 -0.72831 -0.71897 -0.70407 -0.68147 -0.66205 -0.64801 -0.61470 -0.59312 -0.57223 -0.53998 -0.51574 -0.50925 -0.50539 -0.49784 -0.45134 -0.43196 -0.42928 -0.42112 -0.41140 -0.40174 -0.38621 -0.37825 -0.37542 -0.36657 -0.36350 -0.35969 -0.34759 -0.34411 -0.33658 -0.33529 -0.33123 -0.32438 -0.31601 -0.31082 -0.30214 -0.29625 -0.28835 -0.28622 -0.28194 -0.27878 -0.27388 -0.27370 -0.27053 -0.26840 -0.25171 -0.13869 -0.13482 0.04528 0.07230 0.08155 0.08417 0.08580 0.08755 0.09213 0.09368 0.09786 0.10484 0.11213 0.11553 0.12063 0.13182 0.13361 0.13941 0.14594 0.14824 0.15212 0.15810 0.16025 0.16588 0.16767 0.16920 0.17430 0.17705 0.17895 0.18159 0.18734 0.18934 0.19186 0.19640 0.19744 0.20141 0.20416 0.20698 0.21630 0.22484 0.23079 0.23241 0.23984 0.24269 0.24487 0.25135 0.25805 0.26735 0.27291 0.27934 0.28163 0.29325 0.29900 0.30369 0.30837 0.31100 0.31344 0.31735 0.32626 0.32873 0.33283 0.33893 0.34242 0.35168 0.35644 0.37143 0.38165 0.38399 0.39402 0.40947 0.42043 0.42864 0.43355 0.44734 0.45529 0.46660 0.47820 0.48851 0.49385 0.50267 0.51395 0.52229 0.52880 0.54359 0.54510 0.55840 0.57011 0.60102 0.62497 0.64860 0.72190 0.73672 0.76741 0.80452 0.83193 0.84310 0.85644 0.86106 0.87536 0.90540 0.91343 0.92430 0.95265 0.95737 0.96923 0.97546 0.98117 0.99236 1.01683 1.01826 1.02485 1.04432 1.05514 1.06159 1.07456 1.08474 1.08797 1.09979 1.10616 1.11044 1.12174 1.12396 1.14245 1.15067 1.15943 1.17070 1.17653 1.18278 1.18676 1.19837 1.21249 1.22435 1.23991 1.25701 1.28557 1.32026 1.33007 1.36743 1.40322 1.47084 1.54766 1.60606 1.68206 22.47430 22.51486 22.55174 22.57398 22.58456 22.59319 22.61775 22.64258 22.65817 22.66390 22.68079 22.69431 22.69503 22.70035 31.45918 41.56999 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.463097 0.016754 -0.000386 -0.415354 -0.401772 -0.393332 -0.385508 -0.385843 -0.761565 -0.381476 -0.588736 -0.588391 -0.373198 -0.353043 -0.356837 -0.696656 0.205550 0.258474 0.195306 0.205459 0.188256 0.203919 0.192302 0.191927 0.194759 0.195307 0.192706 0.210815 0.229560 0.268811 0.191368 0.192058 0.275102 0.245907 0.198306 0.273638 0.198964 0.241721 0.189191 0.190177 0.187265 0.187641 0.194531 0.195229 0.209323 0.215065 0.209806 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 O N C C C C C C C C C C C C C C -0.463097 0.016754 0.205164 0.038427 -0.008058 0.002889 0.001178 0.002169 -0.052380 0.001950 0.130578 0.125931 0.006170 0.021863 0.032923 -0.062462 0.00000 -1.75483671e-01 1.81718969e-01 -1.68550751e+00 2.16266145e+02 -1.91563180e+00 1.48846370e+02 -1.39950308e+00 -5.28879218e-01 1.40909874e+02 -4.5253 -0.0015 -0.0007 0.0009 1.6695 10.1915 18.7049 31.0337 38.2456 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 16.6398 30.5836 34.9843 40.5996 64.2568 67.5639 81.5373 92.5248 109.0830 129.0650 143.2997 147.6614 156.3515 158.6156 192.4803 208.8588 227.2615 246.9780 253.2124 292.7157 316.8856 323.5085 362.5897 379.5806 408.4124 416.8056 448.4952 475.9658 488.3549 506.4065 558.0636 651.1156 720.9900 724.0605 732.6927 752.3364 787.6101 811.4120 838.9403 853.3197 888.1751 889.9366 895.1459 904.1138 952.0207 984.3662 992.2140 999.2325 1020.2842 1026.3789 1039.9443 1056.1536 1065.3585 1071.3009 1080.2265 1080.7002 1083.6399 1118.8240 1129.1047 1146.9252 1177.1051 1179.7763 1190.8211 1202.5865 1209.1830 1214.2624 1234.7783 1246.3346 1260.7799 1274.0043 1279.8862 1284.0182 1286.3880 1289.1296 1296.6824 1297.4396 1310.4922 1332.3693 1334.3716 1350.7636 1355.8572 1359.2195 1359.4803 1371.8258 1389.7333 1389.9896 1414.4371 1431.8907 1450.7255 1459.2888 1460.1389 1460.5836 1463.0982 1464.0812 1466.7419 1471.4132 1476.7776 1476.8767 1481.5527 1483.9708 1485.6433 1487.4942 1489.0065 1503.8930 2948.7627 2949.2906 2950.7499 2952.4615 2954.3295 2958.5107 2963.3488 2967.9247 2971.4342 2973.1623 2980.9881 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