Gaussian 09 GINC-KIMIK2072 CBGUSER 000051536 EM64L-G09RevD.01 15-May-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 252.18339999999984 0 1 AuxInfo=1/0/N:10,19,20,17,18,15,16,7,8,5,6,9,11,13,12,14,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,16.3,19.1/rA:44OO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s1s9;;s12;s1s2s13;s12;s12;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17075.inp" -scrdir="/scratch/" chk=000051536.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 000051536 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 16 16 14 14 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 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 12 13 13 13 15 15 16 16 17 17 18 18 19 19 20 11 14 14 5 6 9 7 8 10 7 21 22 8 23 24 25 26 27 28 11 29 30 31 32 33 34 35 13 15 16 36 14 37 38 17 39 18 40 19 41 20 42 20 43 44 1.4216 1.3704 1.2232 1.4681 1.468 1.4614 1.468 1.4682 1.4617 1.5326 1.0984 1.0935 1.5325 1.0967 1.0986 1.0986 1.0969 1.0968 1.0985 1.5204 1.0984 1.0978 1.0956 1.0959 1.0957 1.0968 1.0933 1.5187 1.5072 1.5071 1.1005 1.5108 1.097 1.0981 1.3394 1.0905 1.3396 1.0905 1.4396 1.0884 1.4396 1.0883 1.338 1.0884 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 6 7 7 8 3 3 3 7 7 21 3 3 3 8 8 23 4 4 4 5 5 25 4 4 4 6 6 27 3 3 3 11 11 29 4 4 4 31 31 32 1 1 1 9 9 34 13 13 13 15 15 16 12 12 12 14 14 37 1 1 2 12 12 17 12 12 18 15 15 19 16 16 20 17 17 20 18 18 19 1 3 3 3 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 6 9 9 8 10 10 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 9 34 35 34 35 35 15 16 36 16 36 36 14 37 38 37 38 38 2 13 13 17 39 39 18 40 40 19 41 41 20 42 42 20 43 43 19 44 44 115.8593 110.4165 110.8035 110.8137 110.4474 110.805 110.7983 110.8572 111.1205 111.8293 109.8081 105.2652 107.754 110.8369 109.7769 110.8973 108.2654 109.6434 107.3195 110.8793 110.8577 109.6842 109.6694 108.3571 107.2923 110.8534 109.742 110.8932 108.3132 109.6305 107.3073 110.6807 111.8367 110.1511 109.8653 108.1864 105.9542 110.5269 112.2554 110.5246 108.341 106.66 108.3361 108.7454 109.4347 106.5997 110.4367 112.1562 109.3665 110.7146 110.7466 108.5109 117.0282 104.708 104.4589 112.1074 111.2028 109.9551 106.9534 108.927 107.5352 125.5536 109.2386 125.2078 129.7074 114.6405 115.6492 129.7118 114.2144 116.0728 127.6174 117.7812 114.5054 127.6079 117.7636 114.5111 127.7427 114.4965 117.7448 127.7562 114.4944 117.7339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 11 11 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 29 29 29 30 30 30 15 15 15 16 16 16 36 36 36 13 13 16 16 36 36 13 13 15 15 36 36 12 12 37 37 38 38 12 12 39 39 12 12 40 40 15 15 41 41 16 16 42 42 17 17 43 43 1 1 1 1 1 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 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 14 14 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 34 35 2 13 7 21 22 7 21 22 8 23 24 8 23 24 11 29 30 11 29 30 5 25 26 5 25 26 6 27 28 6 27 28 31 32 33 31 32 33 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 28 1 34 35 1 34 35 1 34 35 14 37 38 14 37 38 14 37 38 17 39 17 39 17 39 18 40 18 40 18 40 1 2 1 2 1 2 19 41 19 41 20 42 20 42 20 43 20 43 19 44 19 44 18 44 18 44 -179.9998 -59.286 58.8861 0.0103 179.9683 56.7616 -65.645 173.8995 179.9239 57.5172 -62.9383 -56.8095 -176.3622 65.2185 -179.9658 60.4815 -57.9378 61.7635 -61.0942 -178.6407 -175.3039 61.8384 -55.7081 56.6623 -65.4007 176.2959 179.8275 57.7645 -60.5389 -56.7069 -176.307 65.3133 -179.876 60.5239 -57.8559 59.5985 -61.484 177.4415 -177.4391 61.4784 -59.5961 -56.9334 65.8207 -177.3586 66.2336 -171.0123 -54.1915 -178.0281 -55.274 61.5467 57.0269 177.4795 -65.7282 177.482 -62.0653 54.727 -65.731 54.7216 171.514 179.2607 59.1662 -63.0984 -56.744 -176.8384 60.8969 58.4905 -61.604 176.1314 -59.694 -179.3746 61.6351 168.7945 49.1138 -69.8764 54.6907 -64.9899 176.0198 -97.8843 82.7721 30.291 -149.0526 145.3597 -33.9839 97.8596 -81.7442 -30.3003 150.0959 -145.5072 34.8891 149.2255 -30.8163 -88.6383 91.3199 27.3071 -152.7346 3.6875 179.9076 -176.9744 -0.7542 -3.661 -179.4817 175.9367 0.116 -24.1628 157.34 159.5123 -18.985 24.1281 -157.3491 -159.9361 18.5866 0.0166 -178.4647 178.4714 -0.0098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 11358 LenP2D= 35401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.76D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00155 0.00497 0.00553 0.00636 0.00668 0.00738 0.00876 0.00945 0.01133 0.01418 0.01572 0.01774 0.01844 0.02098 0.02145 0.02157 0.02310 0.02418 0.02505 0.02662 0.02822 0.02866 0.04070 0.04410 0.04569 0.04612 0.04916 0.05010 0.05136 0.05319 0.05458 0.05542 0.05704 0.05728 0.05832 0.05919 0.06102 0.06166 0.06181 0.07088 0.07529 0.07709 0.08920 0.08961 0.09018 0.09061 0.09098 0.09137 0.09255 0.09604 0.11307 0.12568 0.12691 0.13116 0.13249 0.14334 0.14523 0.15277 0.15829 0.15875 0.15950 0.15973 0.15993 0.16001 0.16005 0.16020 0.16093 0.16451 0.16474 0.18889 0.20260 0.20393 0.21411 0.21791 0.21952 0.21986 0.23715 0.24675 0.24998 0.26373 0.27903 0.29137 0.29447 0.30484 0.30579 0.31109 0.31807 0.32911 0.33659 0.33806 0.33841 0.33842 0.33854 0.33874 0.33946 0.33962 0.34021 0.34026 0.34045 0.34053 0.34073 0.34111 0.34139 0.34171 0.34286 0.34429 0.34643 0.34757 0.34824 0.34984 0.35001 0.35011 0.35207 0.36033 0.36278 0.36988 0.37780 0.37871 0.39449 0.42164 0.50799 0.53916 0.55258 0.58918 0.92535 RFO step: Lambda=-1.63892333D-08. 1 2 3 0.00192387 0.00000187 0.00000000 0.00000090 0.00000001 0.00000001 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 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 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 2.82176 2.64098 2.36876 2.80809 2.80559 2.79918 2.79969 2.80080 2.78700 2.90442 2.11524 2.08797 2.90549 2.08980 2.11477 2.11738 2.09073 2.09084 2.11754 2.89763 2.11125 2.08871 2.08821 2.11675 2.08809 2.08569 2.08664 2.93486 2.88069 2.87750 2.08679 2.87197 2.09567 2.08253 2.60277 2.07412 2.60217 2.07659 2.74678 2.07844 2.74698 2.07868 2.62367 2.07682 2.07674 2.02701 1.92139 1.97601 1.97410 1.92886 1.96277 1.96309 1.92581 1.93842 1.91105 1.89914 1.90326 1.88538 1.92441 1.89712 1.94897 1.90828 1.89572 1.88870 1.92660 1.94821 1.89611 1.89720 1.90953 1.88549 1.92707 1.89777 1.94666 1.90954 1.89605 1.88608 1.92743 1.96809 1.89648 1.90957 1.89174 1.86811 1.91410 1.97838 1.91467 1.88433 1.88484 1.88500 1.85207 1.90769 1.89516 1.94088 1.97411 1.89249 1.96730 1.96270 1.86423 1.88536 1.88231 1.89943 1.94994 1.90911 1.94996 1.88115 1.91160 1.85857 2.14332 1.93252 2.20709 2.17554 2.03651 2.07004 2.17913 2.03948 2.06409 2.22043 2.04387 2.01840 2.21818 2.04576 2.01835 2.19933 2.03003 2.04524 2.19595 2.03167 2.04633 3.02630 -1.16236 0.89908 -0.02643 3.09228 1.01357 -1.09395 3.10854 -3.04077 1.13489 -0.94580 -1.01364 -3.10520 1.09562 3.03964 0.94808 -1.13428 1.38861 -0.75374 -2.82181 -2.69352 1.44732 -0.62076 1.00381 -1.10832 3.09760 -3.06960 1.10145 -0.97582 -1.00499 -3.10009 1.10497 3.06860 0.97349 -1.10463 1.01106 -1.09620 3.07847 -3.08086 1.09507 -1.01345 -1.00868 1.13357 -3.09436 1.12217 -3.01877 -0.96351 -3.10834 -0.96609 1.08917 1.01033 3.09835 -1.12953 3.09513 -1.10004 0.95527 -1.13049 0.95752 3.01283 3.13692 1.06415 -1.07028 -0.97010 -3.04287 1.10589 1.06127 -1.01150 3.13726 -1.18863 3.01318 0.95981 2.95810 0.87673 -1.17664 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0.00001 -0.00002 -0.00002 0.00000 -0.00004 -0.00003 0.00001 -0.00002 -0.00002 0.00005 0.00009 0.00006 0.00010 0.00006 0.00010 -0.00003 -0.00014 -0.00005 -0.00016 -0.00005 -0.00016 0.00059 0.00056 0.00065 0.00061 0.00064 0.00060 -0.00003 0.00001 -0.00007 -0.00002 0.00002 -0.00007 0.00013 0.00004 0.00000 0.00005 -0.00004 0.00001 0.00000 -0.00005 0.00009 0.00004 0.00000 0.00005 -0.00004 0.00001 -0.00027 0.00006 0.00000 0.00000 0.00003 -0.00006 0.00006 0.00007 0.00006 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00006 0.00001 0.00000 0.00004 0.00000 0.00004 -0.00001 -0.00008 0.00000 -0.00008 0.00000 0.00006 -0.00001 0.00000 0.00012 -0.00007 0.00015 0.00010 0.00000 -0.00008 -0.00007 -0.00004 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00006 0.00001 -0.00002 0.00007 0.00000 0.00001 -0.00001 -0.00002 -0.00004 -0.00002 0.00006 0.00003 -0.00001 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-0.00064 -0.00076 -0.00073 -0.00054 -0.00080 -0.00077 -0.00059 -0.00031 -0.00037 -0.00031 -0.00023 -0.00029 -0.00023 -0.00029 -0.00035 -0.00028 0.00021 0.00022 0.00018 0.00018 0.00017 0.00018 -0.00018 -0.00020 -0.00015 -0.00017 -0.00013 -0.00015 0.00053 0.00039 0.00059 0.00045 0.00054 0.00040 -0.00024 -0.00018 -0.00025 -0.00019 0.00021 0.00017 0.00023 0.00019 0.00017 0.00032 0.00011 0.00026 -0.00016 -0.00032 -0.00012 -0.00029 0.00000 0.00016 -0.00014 0.00002 2.82149 2.64104 2.36875 2.80809 2.80562 2.79912 2.79975 2.80087 2.78705 2.90441 2.11523 2.08796 2.90547 2.08979 2.11476 2.11736 2.09073 2.09084 2.11751 2.89767 2.11126 2.08871 2.08820 2.11674 2.08808 2.08571 2.08665 2.93482 2.88070 2.87748 2.08679 2.87191 2.09568 2.08254 2.60281 2.07412 2.60221 2.07659 2.74670 2.07844 2.74690 2.07867 2.62373 2.07682 2.07673 2.02713 1.92133 1.97617 1.97421 1.92886 1.96270 1.96301 1.92577 1.93843 1.91107 1.89915 1.90329 1.88536 1.92435 1.89713 1.94896 1.90835 1.89572 1.88871 1.92659 1.94819 1.89607 1.89718 1.90959 1.88552 1.92705 1.89772 1.94664 1.90959 1.89607 1.88611 1.92745 1.96818 1.89647 1.90954 1.89168 1.86812 1.91410 1.97835 1.91464 1.88435 1.88485 1.88503 1.85217 1.90769 1.89526 1.94069 1.97414 1.89244 1.96731 1.96271 1.86426 1.88529 1.88231 1.89946 1.94999 1.90913 1.94993 1.88117 1.91160 1.85852 2.14330 1.93250 2.20712 2.17552 2.03654 2.07003 2.17909 2.03951 2.06410 2.22045 2.04384 2.01840 2.21820 2.04571 2.01838 2.19932 2.03005 2.04520 2.19596 2.03169 2.04628 3.02397 -1.16485 0.89660 -0.02635 3.09223 1.01377 -1.09374 3.10876 -3.04036 1.13532 -0.94537 -1.01386 -3.10547 1.09536 3.03919 0.94758 -1.13478 1.38835 -0.75403 -2.82216 -2.69365 1.44715 -0.62097 1.00376 -1.10833 3.09758 -3.06981 1.10128 -0.97599 -1.00495 -3.10008 1.10500 3.06880 0.97367 -1.10444 1.01112 -1.09614 3.07853 -3.08091 1.09501 -1.01351 -1.00876 1.13345 -3.09442 1.12208 -3.01889 -0.96358 -3.10842 -0.96621 1.08910 1.01043 3.09840 -1.12941 3.09524 -1.09997 0.95541 -1.13034 0.95763 3.01301 3.13607 1.06333 -1.07092 -0.97085 -3.04359 1.10534 1.06047 -1.01227 3.13667 -1.18894 3.01281 0.95950 2.95787 0.87643 -1.17687 0.87528 -1.20616 3.02372 -1.11495 1.97535 1.06433 -2.12855 3.11462 -0.07826 1.11242 -1.99495 -1.06961 2.10620 -3.10882 0.06699 2.81342 -0.35222 -1.37187 1.74567 0.64336 -2.52229 -0.18797 2.98917 3.00582 -0.10022 0.19239 -2.99697 -2.98387 0.10997 -0.44397 2.84296 2.66252 -0.33374 0.44738 -2.84469 -2.64710 0.34402 -0.00421 -2.99420 2.99094 0.00094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000006 0.007128 0.001924 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.685500e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 12 13 13 13 15 15 16 16 17 17 18 18 19 19 20 11 14 14 5 6 9 7 8 10 7 21 22 8 23 24 25 26 27 28 11 29 30 31 32 33 34 35 13 15 16 36 14 37 38 17 39 18 40 19 41 20 42 20 43 44 1.4932 1.3975 1.2535 1.486 1.4847 1.4813 1.4815 1.4821 1.4748 1.537 1.1193 1.1049 1.5375 1.1059 1.1191 1.1205 1.1064 1.1064 1.1206 1.5334 1.1172 1.1053 1.105 1.1201 1.105 1.1037 1.1042 1.5531 1.5244 1.5227 1.1043 1.5198 1.109 1.102 1.3773 1.0976 1.377 1.0989 1.4535 1.0999 1.4536 1.1 1.3884 1.099 1.099 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 5 5 6 7 7 8 3 3 3 7 7 21 3 3 3 8 8 23 4 4 4 5 5 25 4 4 4 6 6 27 3 3 3 11 11 29 4 4 4 31 31 32 1 1 1 9 9 34 13 13 13 15 15 16 12 12 12 14 14 37 1 1 2 12 12 17 12 12 18 15 15 19 16 16 20 17 17 20 18 18 19 1 3 3 3 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 6 9 9 8 10 10 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 9 34 35 34 35 35 15 16 36 16 36 36 14 37 38 37 38 38 2 13 13 17 39 39 18 40 40 19 41 41 20 42 42 20 43 43 19 44 44 116.1389 110.0877 113.2172 113.1077 110.5154 112.4587 112.4765 110.3409 111.0635 109.4952 108.8127 109.049 108.0242 110.2604 108.6971 111.668 109.3367 108.6169 108.2147 110.3862 111.6242 108.6391 108.7017 109.4082 108.0306 110.4128 108.7344 111.5353 109.4083 108.6358 108.0646 110.4338 112.7635 108.6605 109.4103 108.3889 107.0349 109.6701 113.3528 109.7024 107.964 107.9931 108.0025 106.1156 109.3026 108.5848 111.2041 113.1084 108.4316 112.7177 112.4544 106.8127 108.0233 107.8483 108.8292 111.7236 109.3839 111.7243 107.7822 109.5265 106.4881 122.803 110.7252 126.4572 124.6493 116.6832 118.6044 124.8547 116.8535 118.2639 127.2211 117.1049 115.6456 127.0921 117.2135 115.643 126.0121 116.3121 117.1834 125.8186 116.4062 117.2462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 11 11 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 29 29 29 30 30 30 15 15 15 16 16 16 36 36 36 13 13 16 16 36 36 13 13 15 15 36 36 12 12 37 37 38 38 12 12 39 39 12 12 40 40 15 15 41 41 16 16 42 42 17 17 43 1 1 1 1 1 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 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 11 14 14 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 34 35 2 13 7 21 22 7 21 22 8 23 24 8 23 24 11 29 30 11 29 30 5 25 26 5 25 26 6 27 28 6 27 28 31 32 33 31 32 33 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 28 1 34 35 1 34 35 1 34 35 14 37 38 14 37 38 14 37 38 17 39 17 39 17 39 18 40 18 40 18 40 1 2 1 2 1 2 19 41 19 41 20 42 20 42 20 43 20 43 19 44 19 44 18 44 18 173.3943 -66.5986 51.5137 -1.5145 177.1744 58.0734 -62.6789 178.1063 -174.2231 65.0246 -54.1902 -58.0775 -177.915 62.7745 174.1584 54.3209 -64.9896 79.5615 -43.1861 -161.6781 -154.3272 82.9253 -35.5667 57.5142 -63.5019 177.4791 -175.8752 63.1087 -55.9103 -57.5815 -177.6222 63.3099 175.8179 55.7772 -63.2908 57.9292 -62.8076 176.3832 -176.5201 62.7431 -58.0662 -57.7933 64.9485 -177.2939 64.2956 -172.9626 -55.205 -178.0946 -55.3527 62.4048 57.8879 177.5224 -64.7171 177.3381 -63.0274 54.7331 -64.7724 54.8621 172.6226 179.7321 60.9711 -61.3227 -55.5824 -174.3434 63.3627 60.8064 -57.9546 179.7515 -68.1034 172.6425 54.9931 169.4867 50.2327 -67.4168 50.1661 -69.0879 173.2627 -63.8944 113.1666 60.9718 -121.9673 178.4447 -4.4943 63.7475 -114.2909 -61.2754 120.6861 -178.1146 3.847 161.167 -20.2032 -78.6358 99.994 36.8308 -144.5394 -10.7562 171.2772 172.235 -5.7316 11.0111 -171.7234 -170.9759 6.2896 -25.4473 162.8709 152.5448 -19.137 25.6421 -162.9701 -151.6604 19.7274 -0.2412 -171.5645 171.3762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:10,19,20,17,18,15,16,7,8,5,6,9,11,13,12,14,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,16.3,19.1/rA:44OO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s1s9;;s12;s1s2s13;s12;s12;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307265 0.000000 3.684948 5.085015 0.000000 6.447434 7.589988 2.891127 0.000000 4.190071 5.187805 1.468087 2.471354 0.000000 4.801713 6.460448 1.468035 2.471044 2.411236 0.000000 5.655987 6.452003 2.471081 1.468020 1.532581 2.857251 0.000000 6.122669 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0.73258 0.61913 0.90393 0.87124 0.87785 0.12262 0.15388 0.12360 1.17426 0.81414 0.73365 0.61203 0.81125 0.95582 0.89851 0.03705 0.22165 0.11361 1.17425 0.81428 0.73705 0.67094 0.82192 0.94631 0.93304 0.10595 0.21580 0.21141 1.17429 0.81412 0.74718 0.60911 0.72884 0.98757 0.91612 0.01383 0.21087 0.10972 1.17422 0.81409 0.72615 0.59329 0.86741 0.89773 0.90854 0.00434 0.05530 0.06936 1.17422 0.81404 0.72979 0.65100 0.85524 0.93871 0.91160 0.07446 0.26043 0.16290 1.17458 0.81391 0.80778 0.21585 0.88257 0.72721 0.85518 0.04473 0.15597 0.07290 1.17443 0.81399 0.75601 0.50009 0.81253 0.90287 0.87789 0.22108 -0.02972 0.18964 1.17444 0.81398 0.75630 0.49159 0.87719 0.92758 0.78563 0.07479 0.17185 0.15688 1.17438 0.81406 0.75425 0.49676 0.82115 0.94555 0.86568 0.19872 0.09952 0.08168 1.17438 0.81407 0.75511 0.49262 0.90360 0.90817 0.82111 0.14157 0.01774 0.19690 1.17437 0.81406 0.75558 0.50130 0.83477 0.93607 0.86025 0.13382 0.13652 0.06678 1.17437 0.81405 0.75510 0.50233 0.84573 0.90872 0.87721 0.17117 0.01959 0.15864 0.51773 0.28447 0.52254 0.26772 0.51939 0.26750 0.51813 0.28591 0.51800 0.28824 0.51941 0.26703 0.51936 0.26785 0.51807 0.28870 0.51819 0.28800 0.51809 0.25031 0.51692 0.25575 0.51796 0.29018 0.51691 0.25597 0.51495 0.24782 0.52223 0.24259 0.51654 0.25614 0.51147 0.23515 0.51024 0.21910 0.51964 0.24267 0.52186 0.26477 0.52127 0.26595 0.52127 0.26835 0.52169 0.26770 0.52159 0.26780 1.2241 -0.1649 -1.5287 1.9653 -109.8703 -118.5977 -121.8422 -0.5240 6.6423 -4.7805 6.8998 -1.8276 -5.0722 -0.5240 6.6423 -4.7805 14.7573 3.0411 -8.2059 -52.1304 33.0325 -32.9716 0.3116 -9.6813 -2.1313 -14.9354 -12998.9260 -888.4610 -759.3055 -83.5272 273.2176 62.7761 0.2831 -28.7173 -6.9081 -2425.0938 -2308.6142 -278.9385 -10.8518 21.4967 27.3114 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:10,19,20,17,18,15,16,7,8,5,6,9,11,13,12,14,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,16.3,19.1/rA:44OO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s1s9;;s12;s1s2s13;s12;s12;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328623 0.000000 3.747417 5.155670 0.000000 6.604362 7.775131 2.900011 0.000000 4.440831 5.521369 1.485978 2.478622 0.000000 4.856401 6.505201 1.484652 2.479970 2.434700 0.000000 5.834586 6.686755 2.481557 1.481535 1.536951 2.880510 0.000000 6.156503 7.519273 2.479737 1.482119 2.878772 1.537522 2.435305 0.000000 2.419085 4.238079 1.481264 4.312306 2.477442 2.474773 3.822997 3.820775 0.000000 7.993455 9.000800 4.294663 1.474815 3.808984 3.810298 2.457526 2.458268 5.744324 0.000000 1.493213 2.749652 2.476141 5.277701 3.160855 3.771247 4.442250 4.894887 1.533360 6.613212 0.000000 3.750167 2.903518 7.409382 10.174297 7.829413 8.600282 9.188821 9.853824 6.144934 11.514718 4.980075 0.000000 2.401283 2.478912 6.146824 8.988740 6.740935 7.231225 8.140418 8.550688 4.802037 10.368887 3.787926 1.553059 0.000000 1.397548 1.253493 4.912189 7.704970 5.446183 6.132727 6.772517 7.335699 3.720182 9.036500 2.453881 2.543416 1.519781 0.000000 4.226557 3.296911 7.605051 10.189096 7.741660 8.875406 9.102007 10.084033 6.416878 11.510469 5.298637 1.524395 2.562103 3.130965 0.000000 4.951857 4.372669 8.689881 11.505618 9.194459 9.782258 10.591736 11.105780 7.346335 12.877387 6.302010 1.522707 2.556780 3.892991 2.465521 0.000000 4.661543 4.300241 7.874833 10.363778 7.914348 9.062852 9.339310 10.330848 6.644160 11.721746 5.775711 2.570654 3.218652 3.888890 1.377327 3.083654 0.000000 5.484178 5.370341 9.174493 11.967211 9.669055 10.165519 11.135936 11.569709 7.757585 13.386195 6.924654 2.571262 3.213830 4.672981 3.088598 1.377007 3.093705 0.000000 4.968236 5.168859 8.229880 10.770097 8.403571 9.254722 9.899388 10.631769 6.884495 12.186320 6.249500 3.132899 3.445698 4.444297 2.536091 3.135823 1.453533 2.530391 0.000000 5.330584 5.599806 8.811743 11.490280 9.189132 9.753418 10.699387 11.187990 7.387020 12.931357 6.751861 3.133737 3.443070 4.770504 3.141363 2.534486 2.532477 1.453638 1.388387 0.000000 4.759715 6.063406 2.157925 2.757211 1.119337 2.729394 2.173635 3.304784 2.802728 4.097715 3.719867 8.084082 6.985413 5.833966 7.881164 9.387215 7.857885 9.714067 8.231672 9.075808 0.000000 4.081349 4.768681 2.127161 3.426995 1.104905 3.394626 2.165994 3.871928 2.688094 4.614152 2.818938 7.156111 6.223313 4.863357 6.965143 8.582889 7.205446 9.135841 7.848942 8.702989 1.799745 0.000000 4.822520 6.566843 2.116550 3.431266 3.389257 1.105875 3.870987 2.170930 2.673483 4.619696 3.898567 8.544767 7.104080 6.108299 9.002699 9.634769 9.253228 10.018657 9.357653 9.703011 3.740871 4.223697 0.000000 5.174408 7.017922 2.164130 2.759492 2.738753 1.119087 3.311522 2.171383 2.808217 4.098015 4.281262 8.873536 7.488097 6.515415 9.054261 9.996755 9.072383 10.237836 9.145430 9.679917 2.555779 3.752791 1.802496 0.000000 5.900413 6.458464 2.763473 2.161916 2.173021 3.319955 1.120468 2.747433 4.101202 2.774780 4.424863 9.143587 8.151592 6.706512 9.141207 10.578360 9.537933 11.247346 10.195723 10.948527 3.094496 2.459698 4.117517 4.024755 0.000000 6.504661 7.202534 3.434629 2.113467 2.171720 3.869405 1.106369 3.387842 4.637924 2.666077 5.166707 9.662321 8.720504 7.356846 9.409748 11.091709 9.575784 11.616332 10.199498 11.108912 2.466254 2.510213 4.909833 4.105540 1.801918 0.000000 6.999521 8.504556 3.433086 2.115238 3.869048 2.172263 3.388596 1.106424 4.635659 2.667432 5.831552 10.736231 9.375379 8.238187 11.006213 11.929959 11.200110 12.328378 11.404281 11.913265 4.100231 4.911076 2.519750 2.461386 3.758397 4.211349 0.000000 6.234898 7.362806 2.758767 2.161384 3.314859 2.172718 2.744721 1.120551 4.096285 2.775776 4.902284 9.847849 8.582780 7.304929 10.172792 11.120716 10.564025 11.699886 10.947275 11.452239 4.016324 4.117142 2.460171 3.092083 2.580950 3.756143 1.802417 0.000000 2.614920 4.568753 2.173244 4.625531 2.668597 2.968262 4.151673 4.350277 1.117224 6.095744 2.176699 6.112559 4.807277 3.911289 6.198475 7.259822 6.197287 7.504553 6.332842 6.936808 2.544381 2.858677 3.326301 2.880165 4.659848 4.784689 5.082089 4.845729 0.000000 2.638979 4.673562 2.112706 4.806756 3.396560 2.545508 4.587273 3.997622 1.105297 6.207448 2.154573 6.331076 4.864243 3.989886 6.819012 7.386980 7.061957 7.744477 7.132653 7.441950 3.679269 3.746859 2.281011 2.876895 4.820064 5.498525 4.635548 4.224245 1.787005 0.000000 8.474062 9.371849 4.895275 2.119744 4.092903 4.595451 2.695512 3.409942 6.298239 1.105031 7.102757 11.872306 10.807075 9.461483 11.730159 13.266738 11.883487 13.761420 12.402350 13.243541 4.241762 4.770639 5.512161 4.750174 3.120406 2.427066 3.665577 3.789946 6.521519 6.891488 0.000000 8.195496 8.998319 4.584710 2.177028 4.229637 4.230853 2.796342 2.796532 6.065961 1.120135 6.752657 11.647817 10.540343 9.149678 11.712050 13.035318 12.047509 13.645169 12.590528 13.300484 4.758918 4.898319 4.901630 4.758847 2.646814 3.097739 3.097150 2.647361 6.582683 6.503475 1.799808 0.000000 8.640972 9.825683 4.895687 2.120103 4.594396 4.095002 3.409373 2.697748 6.298355 1.104968 7.319272 12.259005 11.038607 9.766306 12.306896 13.573250 12.472455 14.022954 12.840654 13.537792 4.748126 5.507320 4.780476 4.240002 3.790108 3.663209 2.430312 3.124579 6.616695 6.617530 1.787849 1.800197 0.000000 2.130113 2.823594 2.756882 5.444285 3.636006 3.948915 4.651730 4.899379 2.189422 6.668140 1.103697 5.286407 4.141754 2.782153 5.806451 6.587565 6.476096 7.353193 6.998503 7.375982 4.406020 3.342407 3.896436 4.685279 4.386128 5.476841 5.838134 4.660327 3.103995 2.493526 7.254535 6.634095 7.374823 0.000000 2.121303 2.594347 2.788335 5.260785 2.932270 4.240593 4.175566 5.178418 2.213477 6.531909 1.104204 5.029691 4.096586 2.662845 5.064901 6.464540 5.539016 7.135699 6.220891 6.911414 3.506657 2.233024 4.602587 4.711153 4.141839 4.709245 6.196951 5.203049 2.578472 3.102116 6.867672 6.667191 7.353263 1.791105 0.000000 4.031960 2.593712 7.536410 10.268614 7.967928 8.783882 9.224443 9.937546 6.389418 11.544148 5.061566 1.104283 2.150245 2.669807 2.138952 2.150227 3.430859 3.440636 4.189161 4.193452 8.361630 7.236215 8.711382 9.184462 9.046092 9.713113 10.861661 9.811611 6.525589 6.598002 11.916749 11.572375 12.332020 5.164990 5.060506 0.000000 2.795799 3.046040 6.431574 9.325728 7.229210 7.391120 8.584558 8.721070 5.086714 10.695627 4.148364 2.187486 1.108983 2.137528 3.505508 2.730376 4.194494 3.395390 4.224258 3.887996 7.537730 6.814665 7.098212 7.706451 8.539020 9.268112 9.486276 8.681876 5.237825 4.920436 11.229745 10.817760 11.308188 4.286942 4.673461 2.538180 0.000000 2.508239 3.276225 6.122365 8.920499 6.678714 7.105397 8.156376 8.509281 4.693765 10.349365 3.976755 2.212117 1.102030 2.154951 2.806147 2.895952 2.959787 3.067346 2.809407 2.859561 6.749775 6.251711 7.011616 7.198595 8.316358 8.706092 9.272615 8.680656 4.467964 4.730642 10.762718 10.634648 10.962695 4.550110 4.317784 3.084647 1.771451 0.000000 4.657808 3.244551 7.769451 10.225083 7.771592 9.128416 9.031206 10.222235 6.726670 11.473814 5.490874 2.243017 3.311848 3.483872 1.097576 3.279356 2.132886 4.067699 3.495453 4.196645 7.986432 6.887074 9.330533 9.377612 8.991921 9.263571 11.201633 10.252554 6.578871 7.247592 11.633796 11.614856 12.337419 5.928689 5.070733 2.358128 4.239153 3.725199 0.000000 5.682611 4.853851 9.400195 12.234936 9.961793 10.497467 11.307729 11.782237 8.096199 13.576284 6.971107 2.244518 3.317072 4.543060 3.273651 1.098885 4.056396 2.129969 4.187114 3.491901 10.238010 9.332134 10.290038 10.790357 11.206772 11.839179 12.614233 11.711033 8.117948 8.089801 13.998232 13.662220 14.284178 7.109342 7.154344 2.377345 3.238805 3.841990 3.865112 0.000000 5.264272 4.828370 8.135554 10.430871 7.973137 9.355452 9.348312 10.552341 7.016336 11.744705 6.195344 3.534712 4.163451 4.573513 2.118287 4.121082 1.099862 4.112449 2.169398 3.429338 7.847194 7.209794 9.665889 9.317400 9.591958 9.457536 11.441233 10.833188 6.487838 7.565195 11.803911 12.104893 12.527831 6.964014 5.787388 4.255235 5.196577 3.890246 2.405932 5.033125 0.000000 6.439764 6.349529 10.131632 12.949074 10.690146 11.065733 12.159068 12.490639 8.696870 14.375063 7.899117 3.535736 4.161493 5.654302 4.123554 2.119312 4.109455 1.099988 3.425723 2.169561 10.732140 10.188260 10.852930 11.130107 12.263569 12.667917 13.214717 12.609484 8.459863 8.598236 14.780731 14.629246 14.983636 8.275240 8.170047 4.267956 4.135801 4.029527 5.043218 2.402794 5.071630 0.000000 5.460059 5.921869 8.403334 10.791606 8.476062 9.351517 9.976132 10.730328 7.094655 12.207164 6.655896 4.175843 4.302976 5.156889 3.454354 4.220346 2.176405 3.483916 1.099006 2.128278 8.160715 7.981417 9.523119 9.114891 10.384361 10.208841 11.456753 11.150852 6.392045 7.376560 12.367868 12.700012 12.823788 7.513200 6.595527 5.226666 5.093369 3.504952 4.306439 5.267216 2.438946 4.252240 0.000000 6.020981 6.562838 9.366049 12.004688 9.781653 10.188629 11.311289 11.665314 7.918897 13.464534 7.454426 4.176868 4.299667 5.637303 4.225584 3.454202 3.485800 2.177544 2.128942 1.098963 9.581070 9.385229 10.102174 10.022185 11.631324 11.732016 12.318137 11.994025 7.394998 7.886509 13.790296 13.892286 14.006135 8.112325 7.690294 5.232431 4.609005 3.574772 5.276479 4.305465 4.255444 2.441999 2.393578 0.000000 0.9969082 0.0938821 0.0935083 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= 231 231 231 231 231 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 11290 LenP2D= 35067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.27D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 232 232 232 232 232 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -882.401855066660 -882.531166809291 -0.129311742631 -882.644505354588 -0.113338545298 -881.836409147122 0.808096207466 -882.698044641102 -0.861635493980 -882.775071483991 -0.077026842888 -882.778807774979 -0.003736290988 -882.779382984018 -0.000575209039 -882.779424780579 -0.000041796561 -882.779436837727 -0.000012057148 -882.779132565713 0.000304272014 -882.779134953940 -0.000002388227 -882.779134199517 0.000000754423 -882.779135169810 -0.000000970293 -882.779135211892 -0.000000042082 -882.779135212876 -0.000000000984 -882.779135213065 -0.000000000188 -882.779135213109 -0.000000000045 -882.779135213 18 8.797276309070e+02 -5.039726391942e+03 1.785652889265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.81581976e-01 -6.48740611e-02 -6.01430600e-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 8 8 7 7 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 1 -0.014309485 0.000016092 -0.022773464 0.012062358 0.006996437 0.041719781 -0.002039285 0.007153398 0.004155391 0.002032143 -0.007088304 -0.002215598 0.013685798 0.002583435 0.011803796 0.009012675 0.006666210 0.002880720 -0.006046939 -0.007926674 -0.006661615 -0.006823610 -0.005686686 -0.007270455 -0.006378811 0.008694766 -0.000972935 0.002678559 -0.010294719 -0.003306341 0.022863719 -0.000584846 0.010071699 -0.008199191 0.001942108 0.007808214 0.009554416 -0.000650067 -0.008969731 -0.024805520 -0.004192898 -0.033523738 0.003765004 0.012174839 0.017332063 0.005035250 0.014139863 0.013389808 -0.000708137 -0.016833425 -0.005693695 -0.010545409 -0.005268089 -0.013083134 0.012571785 -0.025535024 0.005331930 -0.019354431 0.009099120 -0.019257609 -0.001658263 -0.012367966 -0.004699779 -0.006704048 0.003533848 0.002363703 -0.002477070 0.005665705 -0.003176298 -0.000376336 -0.011961281 -0.005967336 0.000169769 0.012499492 0.006432135 0.001976640 -0.005505845 0.003102830 0.004941453 -0.002761756 -0.003722202 0.001102077 0.013220399 0.004516739 -0.004770859 -0.012816801 -0.004322916 0.001929162 0.005142063 -0.003323793 -0.000724068 -0.004174897 0.004884485 0.005429145 0.012232197 0.007105749 0.003411901 0.000054599 -0.005486800 0.004230310 0.003389967 0.004799754 0.003840670 -0.002663226 0.007303134 0.005532282 0.005787592 0.003433161 -0.003169133 0.006797320 -0.003543369 0.000371136 0.000004125 -0.003682338 0.002556135 0.003310793 0.006436593 -0.001891149 0.007026685 0.003845821 0.004154297 -0.005473726 0.004192212 -0.005671616 0.004944295 -0.003204213 -0.001573352 -0.007383011 -0.002851048 -0.004679975 -0.003906107 -0.005201311 0.041719781 0.009457174 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -882.804992316613 -882.805034303236 -0.000041986622 -882.805034084103 0.000000219133 -882.805034497835 -0.000000413732 -882.805034539841 -0.000000042006 -882.805034549244 -0.000000009403 -882.805034550537 -0.000000001293 -882.805034550549 -0.000000000012 -882.805034550564 -0.000000000014 -882.805034551 9 8.783306595643e+02 -5.006479388993e+03 1.770123141321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.800057 -18.755082 -13.990961 -13.986210 -10.022604 -9.947170 -9.922921 -9.917096 -9.916629 -9.915098 -9.915061 -9.914757 -9.910364 -9.908469 -9.908101 -9.907750 -9.907355 -9.906907 -9.905320 -9.903539 -1.001045 -0.923899 -0.856988 -0.820136 -0.767042 -0.717282 -0.697755 -0.692246 -0.687899 -0.660991 -0.636726 -0.592465 -0.578541 -0.571612 -0.571480 -0.540799 -0.505524 -0.486747 -0.467380 -0.466628 -0.457450 -0.442589 -0.438707 -0.426022 -0.414076 -0.409963 -0.408582 -0.404559 -0.395553 -0.393376 -0.382261 -0.380166 -0.371920 -0.368874 -0.351478 -0.349639 -0.342123 -0.330884 -0.325794 -0.323079 -0.318384 -0.306646 -0.304698 -0.301664 -0.301148 -0.290756 -0.289865 -0.285666 -0.276707 -0.251507 -0.228847 -0.222690 -0.192113 -0.167151 -0.160993 -0.072633 -0.040225 -0.018391 0.046932 0.052972 0.077487 0.081997 0.089798 0.095296 0.100847 0.113251 0.118769 0.121319 0.124143 0.131357 0.131974 0.134726 0.138223 0.141743 0.143639 0.150589 0.152920 0.155735 0.156732 0.161793 0.163116 0.169422 0.175997 0.179498 0.181341 0.189722 0.192173 0.194305 0.197253 0.204577 0.210013 0.217847 0.224024 0.225027 0.227772 0.236796 0.239463 0.241505 0.245772 0.254106 0.262659 0.266995 0.278283 0.280476 0.285770 0.294697 0.299478 0.301242 0.305060 0.317301 0.337349 0.338333 0.341564 0.349234 0.353251 0.355192 0.359965 0.362555 0.368215 0.377477 0.379283 0.382287 0.390887 0.392316 0.394412 0.402649 0.406722 0.417331 0.420300 0.437376 0.440282 0.447157 0.457271 0.461264 0.468280 0.480266 0.484365 0.489721 0.504530 0.512426 0.518830 0.527913 0.541618 0.552522 0.568088 0.573553 0.582823 0.597038 0.609420 0.618230 0.633680 0.672599 0.707424 0.719216 0.733991 0.749009 0.762502 0.788872 0.807776 0.821724 0.839900 0.849313 0.861941 0.870998 0.893029 0.904947 0.911869 0.916776 0.926178 0.936177 0.938729 0.939533 0.952726 0.964694 0.972176 0.991007 1.002492 1.009472 1.017928 1.033168 1.040396 1.061217 1.075079 1.083355 1.100681 1.118664 1.133516 1.140501 1.153081 1.157204 1.163103 1.176158 1.185029 1.209676 1.228595 1.232345 1.239798 1.256516 1.259301 1.343180 1.380819 1.432751 1.455889 1.502812 1.523188 1.578422 1.679576 1.753407 22.316914 22.425817 22.483661 22.509611 22.532488 22.545922 22.576051 22.582368 22.616741 22.622623 22.645533 22.649946 22.667351 22.675859 22.695151 22.729491 31.530208 31.538945 41.516425 41.554746 29.115587 29.117030 22.049464 22.049656 15.957332 15.958249 15.957469 15.957773 15.957553 15.957619 15.957857 15.957979 15.956490 15.957667 15.956460 15.955612 15.957191 15.955010 15.956212 15.956228 2.486183 2.809677 1.666479 1.819589 1.432536 1.544206 1.556234 1.594973 1.460980 1.555168 1.588131 1.590518 1.452687 1.496716 1.535280 1.523906 1.634757 1.348676 1.424014 0.988834 1.272410 1.282710 1.124072 1.414724 1.282344 1.243943 1.236168 1.267508 1.468162 1.135425 1.352493 1.246097 1.275031 1.585805 1.288002 1.256003 1.257084 1.278775 1.242202 1.273880 1.443547 1.302292 1.344368 1.354044 1.466221 1.518283 1.513389 1.632224 1.257041 2.237911 1.195906 2.403934 1.236693 1.683540 1.639116 1.376204 2.246404 1.426492 2.074539 1.572973 1.065508 1.289687 1.159378 1.310333 1.388562 1.258569 1.295766 1.232684 1.260824 1.365715 1.218575 1.188158 1.322751 1.219420 1.384057 1.372059 1.363962 1.232012 1.344915 1.550893 1.345912 1.293082 1.331224 1.273105 1.334706 1.577899 1.250505 1.267032 1.510004 1.513550 1.508871 1.324698 1.278146 1.216288 1.372334 1.439040 1.630972 1.472242 1.098957 1.477833 1.515304 1.270604 1.303720 1.329111 1.482534 1.434320 1.339039 1.754239 1.776219 1.869659 1.703167 1.746636 1.752871 1.614959 1.816570 1.840134 1.887177 2.071166 2.079756 1.737184 1.745759 1.625813 1.813640 1.714979 1.725846 1.638817 1.607874 2.097160 1.854422 2.105010 2.394521 2.200257 1.823751 2.120873 2.079200 2.323801 2.276710 2.420877 2.157666 2.468959 1.937667 2.201407 2.152051 2.091852 1.787817 2.025076 2.330880 2.387399 1.991940 1.972317 2.096908 2.091937 2.660644 2.863934 2.303421 2.329126 2.391130 2.396418 2.403105 2.670834 2.828842 2.717239 2.681729 2.800832 2.943342 2.893935 2.890641 2.828568 2.646049 2.954337 2.836199 2.942731 2.971566 2.910585 2.815981 3.030861 3.027660 3.014443 2.915760 2.892707 2.627209 2.578842 2.868465 2.579733 2.723013 2.628777 2.668210 2.587984 2.659610 2.575642 2.649951 2.804998 2.723416 2.695074 2.718542 2.975771 2.736565 2.671054 2.665724 2.858667 2.989299 2.823548 2.938004 3.206846 3.788114 3.859576 5.038125 5.303442 57.409599 57.404365 57.401055 57.400040 57.403667 57.395884 57.411537 57.395330 57.389708 57.402346 57.386813 57.402522 57.394152 57.389928 57.374097 57.386833 80.073412 80.072526 105.849778 105.840835 8.783306595643D+02 PT6989.600S 2017-05-15T21:48:32.000+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 O O N N 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 H -0.230609 -0.223222 -0.054215 -0.050170 -0.367503 -0.377405 -0.409894 -0.393263 -0.371983 -0.630953 -0.311657 -0.110421 -0.572402 0.249324 -0.218816 -0.230219 -0.251753 -0.225262 -0.213538 -0.226912 0.197803 0.209741 0.213113 0.195961 0.193762 0.213561 0.212788 0.193227 0.193811 0.231603 0.227332 0.191851 0.227117 0.237227 0.235176 0.227322 0.253384 0.270660 0.237692 0.213367 0.212782 0.210379 0.210615 0.210602 0.00000 -9.94717 -9.92292 -9.91710 -9.91663 -9.91510 -9.91506 -9.91476 -9.91036 -9.90847 -9.90810 -9.90775 -9.90735 -9.90691 -9.90532 -9.90354 -1.00104 -0.92390 -0.85699 -0.82014 -0.76704 -0.71728 -0.69776 -0.69225 -0.68790 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-0.15461 2.00881 0.60006 0.08106 -0.74418 -0.03524 -0.33794 -0.14726 -0.96228 -1.50631 1.25658 -0.93767 -0.11734 2.67572 -0.56531 -0.01819 0.01897 0.01428 -0.07215 0.00832 -0.08394 0.04174 0.00165 -0.05808 0.00907 -0.08437 0.00024 0.00006 -0.00390 -0.00840 0.01032 0.02764 -0.00757 0.00207 -0.02600 -0.04571 -0.00021 -0.00023 -0.00447 -0.00263 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.13242 0.85926 0.95195 0.89920 0.97784 1.24561 1.18929 0.16530 0.45531 0.38881 1.13253 0.85916 0.97522 0.85953 1.30466 1.02237 1.05095 0.44251 0.37355 0.22961 1.15939 0.83091 0.82975 0.74995 0.89389 1.13139 0.98569 0.06901 0.29399 0.14566 1.15941 0.83091 0.83458 0.73002 0.89671 1.12986 0.98212 0.05192 0.30515 0.14408 1.17433 0.81416 0.73220 0.62881 0.90124 0.84992 0.88242 0.09239 0.13724 0.13963 1.17434 0.81417 0.73312 0.62367 0.84229 0.94324 0.84442 0.05503 0.20170 0.12865 1.17434 0.81418 0.73196 0.62919 0.84078 0.94178 0.84816 0.04846 0.22330 0.12844 1.17434 0.81417 0.73210 0.62721 0.89730 0.85345 0.87903 0.10893 0.15079 0.13689 1.17432 0.81418 0.73325 0.62966 0.79952 0.94130 0.89803 0.03746 0.20710 0.11824 1.17430 0.81433 0.73531 0.68157 0.80997 0.93725 0.92773 0.10129 0.22036 0.21189 1.17444 0.81409 0.75057 0.61542 0.68902 0.97188 0.91511 0.02455 0.21117 0.11421 1.17428 0.81414 0.72316 0.62896 0.85403 0.90030 0.89042 0.02485 0.10417 0.06532 1.17425 0.81408 0.72506 0.68492 0.83709 0.94524 0.90248 0.07906 0.25604 0.15648 1.17468 0.81394 0.80891 0.24539 0.87014 0.71546 0.83624 0.03190 0.15988 0.06689 1.17452 0.81405 0.75929 0.52550 0.73621 0.88139 0.93414 0.25797 -0.03180 0.14505 1.17451 0.81405 0.75791 0.52202 0.88128 0.87880 0.79515 0.09226 0.19329 0.10670 1.17442 0.81416 0.75426 0.50907 0.77787 0.93258 0.89456 0.25188 0.05771 0.02469 1.17443 0.81415 0.75543 0.50491 0.87574 0.88048 0.84759 0.14676 0.04566 0.12915 1.17444 0.81412 0.75425 0.53527 0.79592 0.91810 0.87915 0.19622 0.15092 0.02265 1.17443 0.81413 0.75373 0.53608 0.80366 0.88858 0.90214 0.19238 0.04236 0.13752 0.50936 0.29767 0.51709 0.28295 0.51580 0.27841 0.50994 0.30192 0.50902 0.30248 0.51522 0.27845 0.51521 0.27912 0.50905 0.30403 0.51068 0.29161 0.51453 0.26757 0.51310 0.26450 0.50869 0.30336 0.51314 0.26464 0.51191 0.25156 0.51402 0.25501 0.51527 0.24192 0.50537 0.24360 0.50659 0.21596 0.51512 0.25956 0.51591 0.27100 0.51442 0.27975 0.51461 0.28094 0.51604 0.27555 0.51602 0.27596 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 O O N N 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 H -0.264987 -0.250087 -0.089626 -0.064754 -0.352338 -0.360626 -0.380586 -0.374212 -0.353064 -0.613994 -0.280471 -0.179624 -0.574693 0.276554 -0.196309 -0.215989 -0.191207 -0.174312 -0.241043 -0.245008 0.192967 0.199961 0.205784 0.188147 0.188502 0.206335 0.205664 0.186920 0.197705 0.217905 0.222396 0.187949 0.222222 0.236534 0.230965 0.242810 0.251026 0.277453 0.225324 0.213087 0.205824 0.204459 0.208417 0.208020 0.00000 2.74615874e-01 -1.58758682e-01 -5.42399711e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6980 -0.4035 -1.3786 1.5971 -107.6733 -118.2946 -120.4339 0.2837 5.2364 -4.8592 7.7940 -2.8273 -4.9666 0.2837 5.2364 -4.8592 4.7106 0.6625 -6.1727 -45.1865 40.5149 -18.8648 -13.3495 -10.4182 -1.0936 -16.9720 -13462.6355 -811.5274 -805.0124 3.7824 275.5651 155.6305 -7.3212 8.8160 -15.5512 -2464.4627 -2347.9973 -272.7106 -37.0862 26.7219 70.0466 0 -882.8050346 4.762E-9 1.471E-5 5.7946278,-2.1020509,-3.6925769,0.2109489,3.8931406,-3.6127278 C01 [X(C16H24N2O2)] 0.2746159 -0.1587587 -0.5423997 @ 0.000079066 0.000014439 0.000017681 0.000004575 0.000000465 -0.000007496 -0.000018714 0.000000779 -0.000002541 -0.000005589 -0.000022981 -0.000009428 0.000004849 -0.000001276 0.000003199 0.000014111 -0.000000958 -0.000006885 -0.000011294 0.000001082 0.000018709 -0.000005879 0.000023711 -0.000007832 0.000027360 0.000004797 0.000009136 0.000019579 0.000004570 0.000013176 -0.000082513 -0.000009663 -0.000036588 -0.000007389 -0.000002542 -0.000006308 0.000021028 0.000013861 0.000010485 -0.000039081 -0.000015591 0.000016688 0.000004808 0.000012221 0.000009393 0.000006744 0.000021294 0.000011925 -0.000008390 -0.000016436 -0.000029531 0.000002714 -0.000030083 -0.000020177 0.000016807 -0.000007061 0.000024392 -0.000013507 0.000035569 -0.000008541 0.000000210 0.000001426 0.000000056 0.000000115 -0.000004605 -0.000002549 -0.000002148 -0.000001551 0.000003087 0.000000456 0.000003048 0.000004291 -0.000000486 -0.000005491 -0.000001972 0.000002145 -0.000001816 -0.000001857 0.000001806 -0.000001136 0.000005950 0.000000390 -0.000006920 0.000003081 -0.000002480 -0.000000322 -0.000001700 -0.000002924 0.000003808 0.000002848 -0.000002260 -0.000001970 -0.000000376 -0.000003435 -0.000004993 0.000001034 -0.000003005 -0.000001131 0.000002445 0.000008928 0.000000888 0.000004917 0.000002272 0.000000166 0.000005127 0.000000062 -0.000003808 0.000001070 -0.000001420 -0.000001855 -0.000005806 -0.000001475 -0.000000429 -0.000000661 -0.000006454 -0.000003713 -0.000003044 -0.000001791 -0.000003934 0.000001440 0.000005003 -0.000000433 -0.000006497 0.000005091 0.000006848 -0.000004816 -0.000006008 0.000002268 -0.000005488 -0.000001878 -0.000000543 -0.000000040 252.18339999999984 AuxInfo=1/0/N:10,19,20,17,18,15,16,7,8,5,6,9,11,13,12,14,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,16.3,19.1/rA:44OO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s1s9;;s12;s1s2s13;s12;s12;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000051536 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:10,19,20,17,18,15,16,7,8,5,6,9,11,13,12,14,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,16.3,19.1/rA:44OO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s1s9;;s12;s1s2s13;s12;s12;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11197.inp" -scrdir="/scratch/" chk=000051536-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 000051536 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 16 16 14 14 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 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 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 (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| 0.000360 0.000091 0.069882 0.026096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.836552e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1475.2205168590 248 576 248 75 75 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 44 44 44 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 0 252.18339999999984 AuxInfo=1/0/N:10,19,20,17,18,15,16,7,8,5,6,9,11,13,12,14,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,16.3,19.1/rA:44OO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s1s9;;s12;s1s2s13;s12;s12;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328624 0.000000 3.747417 5.155670 0.000000 6.604362 7.775132 2.900011 0.000000 4.440831 5.521369 1.485978 2.478622 0.000000 4.856400 6.505201 1.484651 2.479970 2.434700 0.000000 5.834587 6.686755 2.481557 1.481535 1.536952 2.880511 0.000000 6.156503 7.519273 2.479737 1.482119 2.878771 1.537522 2.435305 0.000000 2.419084 4.238079 1.481263 4.312306 2.477442 2.474773 3.822997 3.820775 0.000000 7.993454 9.000800 4.294663 1.474815 3.808984 3.810299 2.457526 2.458267 5.744324 0.000000 1.493212 2.749652 2.476142 5.277702 3.160855 3.771247 4.442250 4.894888 1.533360 6.613213 0.000000 3.750168 2.903518 7.409382 10.174298 7.829414 8.600282 9.188821 9.853824 6.144934 11.514718 4.980075 0.000000 2.401283 2.478912 6.146824 8.988740 6.740935 7.231224 8.140418 8.550689 4.802037 10.368886 3.787926 1.553059 0.000000 1.397549 1.253493 4.912190 7.704970 5.446184 6.132728 6.772517 7.335699 3.720182 9.036501 2.453881 2.543416 1.519781 0.000000 4.226557 3.296912 7.605052 10.189097 7.741661 8.875406 9.102008 10.084034 6.416878 11.510470 5.298637 1.524396 2.562103 3.130964 0.000000 4.951858 4.372669 8.689882 11.505618 9.194460 9.782258 10.591737 11.105781 7.346335 12.877387 6.302010 1.522706 2.556781 3.892991 2.465521 0.000000 4.661542 4.300241 7.874833 10.363778 7.914348 9.062852 9.339310 10.330848 6.644160 11.721746 5.775710 2.570655 3.218651 3.888889 1.377327 3.083655 0.000000 5.484178 5.370342 9.174494 11.967212 9.669055 10.165519 11.135936 11.569709 7.757585 13.386195 6.924654 2.571262 3.213831 4.672981 3.088597 1.377007 3.093705 0.000000 4.968236 5.168860 8.229880 10.770097 8.403571 9.254721 9.899388 10.631769 6.884495 12.186320 6.249500 3.132899 3.445698 4.444297 2.536092 3.135824 1.453533 2.530391 0.000000 5.330583 5.599806 8.811743 11.490280 9.189132 9.753417 10.699387 11.187990 7.387020 12.931357 6.751860 3.133736 3.443069 4.770503 3.141363 2.534486 2.532477 1.453638 1.388386 0.000000 4.759714 6.063406 2.157925 2.757211 1.119336 2.729394 2.173634 3.304784 2.802728 4.097715 3.719867 8.084082 6.985413 5.833966 7.881164 9.387215 7.857885 9.714068 8.231672 9.075808 0.000000 4.081349 4.768682 2.127162 3.426995 1.104905 3.394626 2.165994 3.871928 2.688094 4.614153 2.818938 7.156112 6.223313 4.863358 6.965144 8.582890 7.205446 9.135842 7.848942 8.702989 1.799744 0.000000 4.822519 6.566842 2.116549 3.431266 3.389257 1.105874 3.870988 2.170930 2.673482 4.619696 3.898566 8.544767 7.104079 6.108299 9.002699 9.634768 9.253227 10.018657 9.357652 9.703010 3.740870 4.223697 0.000000 5.174407 7.017922 2.164130 2.759493 2.738753 1.119087 3.311523 2.171383 2.808217 4.098015 4.281262 8.873536 7.488096 6.515415 9.054262 9.996755 9.072384 10.237836 9.145430 9.679917 2.555780 3.752791 1.802495 0.000000 5.900413 6.458464 2.763474 2.161916 2.173021 3.319956 1.120468 2.747434 4.101202 2.774781 4.424863 9.143587 8.151592 6.706512 9.141207 10.578359 9.537932 11.247346 10.195722 10.948526 3.094495 2.459697 4.117517 4.024756 0.000000 6.504660 7.202534 3.434629 2.113467 2.171720 3.869405 1.106369 3.387842 4.637923 2.666078 5.166707 9.662321 8.720503 7.356846 9.409748 11.091709 9.575784 11.616332 10.199498 11.108912 2.466254 2.510213 4.909833 4.105541 1.801918 0.000000 6.999521 8.504556 3.433085 2.115238 3.869048 2.172263 3.388597 1.106424 4.635659 2.667432 5.831552 10.736231 9.375378 8.238187 11.006213 11.929959 11.200110 12.328378 11.404281 11.913265 4.100231 4.911076 2.519750 2.461386 3.758398 4.211350 0.000000 6.234898 7.362806 2.758767 2.161384 3.314859 2.172719 2.744721 1.120552 4.096285 2.775776 4.902284 9.847849 8.582780 7.304929 10.172792 11.120716 10.564025 11.699886 10.947275 11.452239 4.016324 4.117142 2.460171 3.092084 2.580950 3.756143 1.802418 0.000000 2.614920 4.568753 2.173244 4.625531 2.668597 2.968262 4.151673 4.350277 1.117225 6.095744 2.176699 6.112560 4.807277 3.911290 6.198475 7.259823 6.197287 7.504553 6.332842 6.936808 2.544381 2.858677 3.326301 2.880165 4.659848 4.784688 5.082089 4.845729 0.000000 2.638978 4.673562 2.112706 4.806756 3.396560 2.545507 4.587273 3.997622 1.105297 6.207448 2.154573 6.331076 4.864243 3.989886 6.819012 7.386980 7.061957 7.744478 7.132653 7.441950 3.679269 3.746859 2.281010 2.876895 4.820064 5.498525 4.635548 4.224245 1.787006 0.000000 8.474061 9.371849 4.895275 2.119743 4.092902 4.595451 2.695512 3.409942 6.298239 1.105032 7.102757 11.872306 10.807075 9.461483 11.730159 13.266738 11.883487 13.761420 12.402350 13.243541 4.241761 4.770638 5.512160 4.750173 3.120407 2.427066 3.665577 3.789946 6.521519 6.891488 0.000000 8.195497 8.998319 4.584710 2.177029 4.229637 4.230854 2.796342 2.796533 6.065961 1.120135 6.752658 11.647817 10.540343 9.149679 11.712051 13.035319 12.047509 13.645170 12.590528 13.300484 4.758918 4.898320 4.901631 4.758848 2.646815 3.097740 3.097151 2.647361 6.582683 6.503476 1.799808 0.000000 8.640972 9.825683 4.895686 2.120102 4.594395 4.095002 3.409373 2.697747 6.298354 1.104967 7.319272 12.259005 11.038606 9.766306 12.306896 13.573250 12.472454 14.022953 12.840653 13.537791 4.748125 5.507320 4.780476 4.240002 3.790108 3.663209 2.430312 3.124579 6.616695 6.617529 1.787849 1.800197 0.000000 2.130113 2.823594 2.756882 5.444286 3.636006 3.948915 4.651730 4.899380 2.189422 6.668140 1.103698 5.286407 4.141753 2.782153 5.806451 6.587565 6.476096 7.353193 6.998503 7.375981 4.406020 3.342408 3.896436 4.685279 4.386128 5.476841 5.838134 4.660327 3.103995 2.493525 7.254536 6.634095 7.374823 0.000000 2.121303 2.594347 2.788336 5.260785 2.932270 4.240593 4.175566 5.178418 2.213477 6.531909 1.104204 5.029691 4.096586 2.662845 5.064901 6.464539 5.539015 7.135699 6.220890 6.911414 3.506657 2.233024 4.602586 4.711154 4.141839 4.709245 6.196951 5.203049 2.578472 3.102116 6.867672 6.667192 7.353263 1.791104 0.000000 4.031961 2.593713 7.536411 10.268615 7.967929 8.783883 9.224443 9.937546 6.389419 11.544148 5.061566 1.104283 2.150245 2.669807 2.138952 2.150227 3.430859 3.440636 4.189161 4.193452 8.361630 7.236216 8.711381 9.184463 9.046092 9.713113 10.861661 9.811611 6.525590 6.598002 11.916749 11.572376 12.332020 5.164990 5.060506 0.000000 2.795800 3.046040 6.431575 9.325729 7.229210 7.391120 8.584559 8.721070 5.086715 10.695627 4.148365 2.187485 1.108983 2.137528 3.505508 2.730375 4.194494 3.395390 4.224258 3.887996 7.537730 6.814666 7.098212 7.706452 8.539020 9.268112 9.486276 8.681876 5.237826 4.920436 11.229745 10.817761 11.308188 4.286942 4.673461 2.538179 0.000000 2.508240 3.276225 6.122366 8.920499 6.678714 7.105397 8.156376 8.509281 4.693766 10.349365 3.976755 2.212117 1.102030 2.154951 2.806147 2.895953 2.959787 3.067347 2.809407 2.859560 6.749775 6.251711 7.011616 7.198595 8.316358 8.706092 9.272614 8.680656 4.467964 4.730642 10.762717 10.634649 10.962695 4.550110 4.317784 3.084647 1.771451 0.000000 4.657809 3.244552 7.769451 10.225084 7.771593 9.128417 9.031207 10.222236 6.726670 11.473815 5.490874 2.243017 3.311848 3.483871 1.097576 3.279356 2.132886 4.067699 3.495453 4.196645 7.986433 6.887074 9.330533 9.377613 8.991921 9.263571 11.201633 10.252555 6.578871 7.247592 11.633796 11.614857 12.337419 5.928689 5.070734 2.358128 4.239153 3.725200 0.000000 5.682612 4.853851 9.400196 12.234937 9.961794 10.497467 11.307729 11.782238 8.096199 13.576284 6.971107 2.244518 3.317073 4.543060 3.273651 1.098885 4.056396 2.129970 4.187114 3.491901 10.238010 9.332134 10.290038 10.790357 11.206772 11.839179 12.614233 11.711033 8.117949 8.089801 13.998231 13.662220 14.284177 7.109341 7.154344 2.377344 3.238805 3.841991 3.865112 0.000000 5.264271 4.828371 8.135554 10.430871 7.973137 9.355451 9.348312 10.552341 7.016336 11.744705 6.195343 3.534713 4.163451 4.573513 2.118287 4.121082 1.099862 4.112449 2.169398 3.429338 7.847194 7.209793 9.665888 9.317400 9.591957 9.457536 11.441233 10.833187 6.487838 7.565195 11.803911 12.104893 12.527831 6.964014 5.787388 4.255235 5.196577 3.890246 2.405932 5.033125 0.000000 6.439764 6.349530 10.131633 12.949075 10.690147 11.065733 12.159069 12.490640 8.696871 14.375064 7.899117 3.535737 4.161494 5.654302 4.123555 2.119312 4.109455 1.099988 3.425724 2.169562 10.732141 10.188261 10.852930 11.130107 12.263569 12.667918 13.214717 12.609484 8.459864 8.598237 14.780732 14.629247 14.983637 8.275240 8.170047 4.267956 4.135801 4.029528 5.043218 2.402794 5.071631 0.000000 5.460059 5.921869 8.403334 10.791606 8.476062 9.351516 9.976132 10.730328 7.094655 12.207164 6.655895 4.175843 4.302975 5.156888 3.454355 4.220346 2.176405 3.483915 1.099006 2.128278 8.160715 7.981417 9.523118 9.114891 10.384360 10.208841 11.456752 11.150852 6.392045 7.376560 12.367868 12.700012 12.823787 7.513199 6.595527 5.226665 5.093369 3.504952 4.306439 5.267217 2.438946 4.252240 0.000000 6.020981 6.562838 9.366049 12.004688 9.781653 10.188628 11.311289 11.665314 7.918897 13.464533 7.454425 4.176867 4.299667 5.637302 4.225584 3.454203 3.485800 2.177544 2.128941 1.098963 9.581070 9.385228 10.102174 10.022185 11.631323 11.732016 12.318137 11.994025 7.394998 7.886509 13.790295 13.892286 14.006134 8.112325 7.690293 5.232430 4.609005 3.574772 5.276478 4.305465 4.255444 2.441999 2.393578 0.000000 C16H24N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:10,19,20,17,18,15,16,7,8,5,6,9,11,13,12,14,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,16.3,19.1/rA:44OO1NNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s1s9;;s12;s1s2s13;s12;s12;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9969081 0.0938821 0.0935083 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= 14196 NPrTT= 71368 LenC2= 11290 LenP2D= 35067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.27D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 232 232 232 232 232 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -882.454222619125 -882.569192623493 -0.114970004368 -882.639113762048 -0.069921138555 -882.039251898843 0.599861863205 -882.749006343964 -0.709754445121 -882.786962423265 -0.037956079301 -882.804590940322 -0.017628517057 -882.805004570571 -0.000413630249 -882.805038704361 -0.000034133790 -882.805066506232 -0.000027801871 -882.804983531849 0.000082974382 -882.804985277731 -0.000001745882 -882.804984710253 0.000000567478 -882.804985401279 -0.000000691026 -882.804985439548 -0.000000038269 -882.804985440445 -0.000000000897 -882.804985440584 -0.000000000139 -882.804985440647 -0.000000000063 -882.804985441 18 8.783308802041e+02 -5.006479555087e+03 1.770123172583e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206542 IEndB= 206542 NGot= 402653184 MDV= 402525035 LenX= 402525035 LenY= 402463090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652492 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 2.93D+02 8.13D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 8.33D+01 3.24D+00. 132 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 3.11D-01 7.09D-02. 132 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 9.05D-05 8.38D-04. 70 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.42D-08 1.08D-05. 4 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 7.62D-13 9.71D-08. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 5.24D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 605 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.337 -3.796 171.085 -17.679 -3.297 172.376 295.630 -14.524 343.919 -45.929 -27.424 340.445 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4117S 2017-05-15T22:05:54.000+02:00 -18.80006 -18.75508 -13.99096 -13.98622 -10.02261 -9.94717 -9.92292 -9.91709 -9.91663 -9.91509 -9.91506 -9.91475 -9.91036 -9.90847 -9.90809 -9.90774 -9.90735 -9.90690 -9.90531 -9.90353 -1.00105 -0.92390 -0.85699 -0.82014 -0.76704 -0.71728 -0.69776 -0.69224 -0.68790 -0.66099 -0.63673 -0.59246 -0.57854 -0.57161 -0.57148 -0.54080 -0.50552 -0.48675 -0.46738 -0.46662 -0.45745 -0.44259 -0.43871 -0.42602 -0.41408 -0.40996 -0.40858 -0.40456 -0.39555 -0.39337 -0.38226 -0.38017 -0.37192 -0.36887 -0.35148 -0.34965 -0.34212 -0.33088 -0.32579 -0.32308 -0.31838 -0.30665 -0.30470 -0.30166 -0.30115 -0.29076 -0.28987 -0.28567 -0.27671 -0.25151 -0.22884 -0.22269 -0.19211 -0.16715 -0.16100 -0.07263 -0.04023 -0.01839 0.04695 0.05297 0.07748 0.08199 0.08980 0.09530 0.10084 0.11325 0.11877 0.12132 0.12414 0.13136 0.13198 0.13473 0.13822 0.14175 0.14364 0.15060 0.15292 0.15574 0.15674 0.16181 0.16311 0.16944 0.17600 0.17950 0.18134 0.18970 0.19217 0.19431 0.19726 0.20458 0.21002 0.21784 0.22403 0.22503 0.22777 0.23680 0.23947 0.24150 0.24577 0.25410 0.26264 0.26700 0.27828 0.28048 0.28577 0.29472 0.29950 0.30123 0.30506 0.31731 0.33736 0.33834 0.34158 0.34922 0.35325 0.35519 0.35997 0.36256 0.36824 0.37749 0.37929 0.38229 0.39088 0.39232 0.39443 0.40265 0.40673 0.41733 0.42028 0.43738 0.44030 0.44717 0.45727 0.46126 0.46828 0.48026 0.48435 0.48973 0.50454 0.51244 0.51884 0.52792 0.54161 0.55250 0.56813 0.57354 0.58284 0.59706 0.60942 0.61824 0.63367 0.67262 0.70743 0.71922 0.73397 0.74900 0.76249 0.78887 0.80775 0.82170 0.83990 0.84931 0.86194 0.87101 0.89303 0.90494 0.91186 0.91677 0.92619 0.93618 0.93872 0.93953 0.95273 0.96471 0.97220 0.99101 1.00248 1.00947 1.01792 1.03315 1.04040 1.06121 1.07509 1.08336 1.10069 1.11867 1.13351 1.14051 1.15308 1.15722 1.16311 1.17615 1.18503 1.20966 1.22862 1.23237 1.23981 1.25652 1.25931 1.34320 1.38081 1.43275 1.45589 1.50280 1.52319 1.57841 1.67955 1.75340 22.31692 22.42581 22.48366 22.50961 22.53249 22.54593 22.57605 22.58237 22.61674 22.62263 22.64553 22.64995 22.66735 22.67586 22.69516 22.72949 31.53020 31.53894 41.51642 41.55475 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 O O N N 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 H -0.264943 -0.250015 -0.089800 -0.064776 -0.351541 -0.361061 -0.381097 -0.373679 -0.353004 -0.614003 -0.280490 -0.179775 -0.574349 0.276306 -0.196259 -0.216067 -0.191168 -0.174287 -0.241038 -0.244927 0.192872 0.199794 0.205840 0.188179 0.188554 0.206426 0.205584 0.186832 0.197721 0.217865 0.222387 0.187938 0.222236 0.236543 0.230975 0.242838 0.250982 0.277347 0.225267 0.213115 0.205827 0.204430 0.208416 0.208007 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 O O N N C C C C C C C C C C C C C C C C -0.264943 -0.250015 -0.089800 -0.064776 0.041125 0.032958 0.013884 0.018736 0.062582 0.018557 0.187028 0.063063 -0.046021 0.276306 0.029008 -0.002951 0.014659 0.030142 -0.032622 -0.036920 0.00000 -2.79586248e-01 2.43159863e-01 -5.07318754e-01 2.26336505e+02 -3.79571352e+00 1.71084735e+02 -1.76786262e+01 -3.29709465e+00 1.72376333e+02 -17.4161 -15.3398 -4.4213 -0.0009 -0.0004 0.0005 5.0427 18.3350 27.0860 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.1185 17.3969 26.8124 33.4384 47.6687 71.7181 87.3501 107.2622 144.7267 165.5273 171.1000 194.4970 219.5868 242.5229 247.6239 266.6329 276.8284 316.4522 336.7724 343.2039 376.6806 381.8991 393.2694 417.4367 439.5996 471.5711 491.1155 505.8168 553.2108 609.2769 621.9288 680.3635 699.6823 749.0107 754.6411 772.3572 780.7522 796.5487 805.0510 836.0149 847.4364 866.5498 896.2236 918.3526 924.8211 937.6513 945.2385 960.9629 963.3140 979.8592 986.8676 1009.2696 1021.7694 1045.5886 1052.3483 1073.8879 1079.8588 1092.1068 1093.8971 1096.1020 1122.6017 1125.6666 1146.4305 1147.9444 1151.8268 1178.5593 1187.1460 1193.5978 1218.4136 1226.3295 1238.2732 1240.0081 1271.4321 1277.4178 1280.7149 1292.1176 1305.9048 1315.1533 1330.7457 1336.5769 1348.7747 1355.8058 1357.2163 1370.6643 1372.9283 1397.0393 1397.7665 1429.5290 1432.2286 1440.5371 1451.8622 1452.3960 1458.8569 1462.5757 1470.1940 1473.2459 1480.5003 1482.2722 1559.8075 1614.8524 1624.3084 1635.0652 2847.4967 2848.4836 2863.3487 2867.4050 2875.4686 2891.8479 2991.5196 3017.6287 3018.6373 3024.6110 3028.3016 3031.1128 3032.1333 3040.5779 3042.4108 3075.7321 3082.6252 3083.1908 3088.3463 3091.3189 3099.3732 3116.0335 3124.9718 3135.1004 3.3023 4.2963 4.0078 4.9777 5.7480 3.2926 4.1651 2.9811 3.4532 3.7132 4.0776 3.1321 1.1718 3.7148 2.2317 2.4318 2.5895 2.1869 2.7409 2.6386 3.2073 2.6512 3.0231 2.8198 4.5902 3.4608 2.7477 3.7690 3.0314 2.2185 3.1978 4.0812 1.4519 4.0218 1.4107 2.4981 2.1956 1.3087 3.4456 1.9952 1.5444 5.3386 4.7701 2.2429 2.8464 2.2392 3.6968 1.7774 1.3472 1.9700 1.4057 2.3807 2.6076 1.6454 1.7170 1.8875 2.7898 2.0043 2.0349 1.8596 1.8454 2.2580 2.2356 2.3991 2.8503 1.2527 1.3328 1.0731 1.2009 1.0616 1.0926 1.8580 1.3596 1.4449 1.5483 1.3794 1.3180 1.3515 1.5022 1.2799 1.3723 1.4265 1.3602 1.4576 1.4441 1.4878 1.5027 1.1711 1.1714 1.6260 1.0789 1.0795 1.0747 1.0828 1.0833 1.1022 1.0533 1.0866 8.9364 4.7787 6.9608 9.5716 1.0708 1.0622 1.0654 1.0699 1.0676 1.0692 1.0665 1.0726 1.0586 1.0886 1.0912 1.0845 1.0885 1.0887 1.0885 1.1010 1.0876 1.0874 1.0844 1.1083 1.0869 1.0951 1.0960 1.0974 0.0004 0.0008 0.0017 0.0033 0.0077 0.0100 0.0187 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