Gaussian 09 GINC-KIMIK2068 CBGUSER 000206763 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1665999999999 0 1 AuxInfo=1/0/N:16,11,9,10,5,6,14,12,8,7,15,13,3,4,17,2,1/E:(3,4)(5,6)/CRV:7.3,12.3,15.3,17.1/rA:42O1NCCCCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s9s10;s7;s12;s8s13;s13;s15;s1s2s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s16;s16;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20275.inp" -scrdir="/scratch/" chk=000206763.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000206763 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 16 14 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 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 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 12 12 12 13 13 14 15 15 15 16 16 16 17 17 41 42 4 5 6 18 7 8 19 9 20 21 10 22 23 12 24 25 14 26 27 11 28 29 11 30 31 32 33 13 34 35 14 15 36 16 17 37 38 39 40 1.2183 1.4002 1.0051 1.0092 1.5511 1.5446 1.5438 1.1165 1.5427 1.5448 1.1162 1.5344 1.1063 1.1068 1.5353 1.1055 1.1062 1.5352 1.1071 1.1067 1.4978 1.1087 1.1113 1.5347 1.1058 1.1069 1.5346 1.107 1.1059 1.1055 1.1068 1.5045 1.1094 1.1096 1.3406 1.514 1.0902 1.5305 1.5326 1.1238 1.0996 1.0977 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 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 17 17 41 4 4 4 5 5 6 3 3 3 7 7 8 3 3 3 9 9 20 3 3 3 10 10 22 4 4 4 12 12 24 4 4 4 14 14 26 5 5 5 11 11 28 6 6 6 11 11 30 9 9 9 10 10 32 7 7 7 13 13 34 12 12 14 8 8 13 13 13 13 16 16 17 15 15 15 38 38 39 1 1 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 41 42 42 5 6 18 6 18 18 7 8 19 8 19 19 9 20 21 20 21 21 10 22 23 22 23 23 12 24 25 24 25 25 14 26 27 26 27 27 11 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 34 35 34 35 35 14 15 15 13 36 36 16 17 37 17 37 37 38 39 40 39 40 40 2 15 15 122.2931 118.8859 115.8197 110.7536 111.4434 108.5955 109.1903 108.4235 108.3529 111.2201 111.5756 108.5851 108.5377 108.5553 108.279 111.2927 109.8007 110.1287 109.7252 109.676 106.0832 111.2563 110.4068 109.8132 109.2798 109.7662 106.1892 111.0952 109.6259 110.5363 109.6912 109.7153 106.0498 112.8558 109.8256 109.9568 109.6403 108.5345 105.7762 111.2113 109.8498 109.8454 109.962 109.7726 106.0699 111.4533 109.7609 109.7744 109.7234 109.927 106.0579 110.9533 110.0592 109.7678 110.0428 109.7712 106.1322 112.4491 109.1965 109.9194 110.0738 109.125 105.8658 122.5638 115.3644 122.0718 123.677 114.7246 121.5895 110.4906 112.5955 109.8425 109.6449 108.1901 105.8918 110.9642 111.5778 111.2894 106.5146 108.5177 107.782 119.1548 124.7309 115.9558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D127 D128 D129 D130 D131 41 41 42 42 5 5 5 6 6 6 18 18 18 4 4 4 6 6 6 18 18 18 4 4 4 5 5 5 18 18 18 3 3 3 8 8 8 19 19 19 3 3 3 7 7 7 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 26 26 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 34 34 35 35 12 12 15 15 12 12 12 14 14 14 13 13 13 17 17 17 37 37 37 13 13 16 16 37 37 2 2 2 2 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 1 15 1 15 7 8 19 7 8 19 7 8 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 12 24 25 12 24 25 12 24 25 14 26 27 14 26 27 14 26 27 11 28 29 11 28 29 11 28 29 11 30 31 11 30 31 11 30 31 13 34 35 13 34 35 13 34 35 13 36 13 36 13 36 10 32 33 10 32 33 10 32 33 9 32 33 9 32 33 9 32 33 14 15 14 15 14 15 8 36 8 36 16 17 37 16 17 37 38 39 40 38 39 40 38 39 40 1 2 1 2 1 2 167.5078 -16.8509 7.9329 -176.4258 60.693 -177.9554 -58.6938 -177.5382 -56.1866 63.075 -58.2591 63.0926 -177.6459 -179.5026 58.8078 -57.6509 57.4153 -64.2743 179.267 -60.4467 177.8637 61.405 -179.7684 58.716 -58.0426 -57.0981 -178.6137 64.6277 60.8083 -60.7073 -177.4659 -175.3536 63.2475 -53.3056 61.5354 -59.8635 -176.4166 -55.949 -177.3479 66.099 -169.1384 68.1985 -47.8025 -46.2419 -168.905 75.094 71.4186 -51.2445 -167.2455 -57.0141 -178.9821 64.7116 64.7194 -57.2485 -173.5548 -179.1282 58.9038 -57.4025 56.5709 -65.1961 178.6048 178.7414 56.9743 -59.2248 -65.1822 173.0508 56.8517 -45.6038 -168.0897 76.1841 75.7569 -46.7291 -162.4553 -168.1279 69.3862 -46.34 17.0474 -164.0213 139.814 -41.2547 -105.0914 73.8399 54.9894 177.0296 -66.512 176.8922 -61.0676 55.3908 -66.7788 55.2614 171.7198 -54.8353 -176.885 66.6641 66.9535 -55.0962 -171.5471 -176.7809 61.1693 -55.2816 14.9351 -164.9801 136.9247 -42.9905 -107.3033 72.7815 -0.4735 -179.3339 179.436 0.5756 105.6174 -131.4086 -13.6669 -74.2981 48.6758 166.4175 176.9184 58.3062 -62.1294 52.2433 -66.3689 173.1955 -62.8021 178.5857 58.1501 -137.1684 47.4638 -13.7225 170.9097 102.7819 -72.5859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 11628 NPrTT= 57723 LenC2= 10354 LenP2D= 33447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.12D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00278 0.00361 0.00378 0.00465 0.00488 0.00539 0.00576 0.00694 0.01170 0.01299 0.01676 0.01700 0.01797 0.01861 0.01974 0.02918 0.02981 0.03488 0.03606 0.03734 0.03765 0.03806 0.03975 0.04065 0.04189 0.04426 0.04705 0.04802 0.04816 0.04856 0.04937 0.05337 0.05445 0.05592 0.05619 0.05657 0.05695 0.05836 0.05971 0.06059 0.06350 0.06565 0.07954 0.08102 0.08117 0.08156 0.08265 0.08281 0.08349 0.08478 0.08997 0.09560 0.09641 0.10299 0.11957 0.12028 0.12077 0.14237 0.15525 0.15849 0.15900 0.15986 0.16015 0.16068 0.16155 0.16367 0.18508 0.18952 0.19252 0.20002 0.21289 0.23037 0.23120 0.23903 0.25260 0.26680 0.27032 0.27194 0.27527 0.27695 0.28107 0.28606 0.28739 0.28872 0.29410 0.29511 0.30072 0.30996 0.31187 0.31676 0.31904 0.32028 0.32471 0.32592 0.32652 0.32709 0.32823 0.32916 0.32929 0.32939 0.32949 0.32978 0.33006 0.33043 0.33071 0.33084 0.33214 0.33663 0.33804 0.33998 0.34160 0.34328 0.34776 0.35117 0.44787 0.46504 0.47202 0.54960 0.85963 RFO step: Lambda=-1.45748516D-08. 1 2 0.00104153 0.00000049 0.00000027 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 2.39539 2.61422 1.92657 1.92649 2.95088 2.93825 2.93840 2.10676 2.93195 2.93546 2.10476 2.92381 2.10067 2.09027 2.92444 2.09026 2.10082 2.91748 2.09727 2.08799 2.86901 2.09405 2.10391 2.92002 2.09313 2.09775 2.92002 2.09803 2.09330 2.09270 2.09772 2.87866 2.09690 2.10101 2.57606 2.89640 2.07966 2.93423 2.93419 2.10276 2.08322 2.08608 2.08814 2.10664 2.06710 2.10386 1.95403 1.96113 1.87694 1.90756 1.88294 1.87781 1.96617 1.96011 1.87837 1.89242 1.88061 1.88277 1.96703 1.89396 1.93009 1.90459 1.90236 1.86275 1.96536 1.92624 1.89700 1.90221 1.90650 1.86369 1.95262 1.89340 1.93770 1.90695 1.90319 1.86784 1.98591 1.92307 1.90664 1.89849 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0.00071 0.00057 0.00040 0.00053 0.00039 0.00001 0.00006 0.00004 -0.00009 -0.00004 -0.00007 -0.00001 0.00004 0.00002 -0.00084 -0.00086 -0.00072 -0.00074 -0.00073 -0.00075 2.39538 2.61423 1.92656 1.92648 2.95092 2.93821 2.93838 2.10674 2.93192 2.93549 2.10476 2.92382 2.10066 2.09027 2.92440 2.09029 2.10081 2.91751 2.09727 2.08800 2.86898 2.09406 2.10391 2.92002 2.09314 2.09775 2.92003 2.09804 2.09331 2.09271 2.09771 2.87856 2.09693 2.10101 2.57603 2.89642 2.07964 2.93414 2.93419 2.10278 2.08322 2.08608 2.08814 2.10672 2.06707 2.10383 1.95396 1.96091 1.87700 1.90770 1.88298 1.87787 1.96624 1.96011 1.87830 1.89241 1.88065 1.88276 1.96710 1.89401 1.93003 1.90454 1.90237 1.86273 1.96546 1.92615 1.89703 1.90226 1.90645 1.86364 1.95266 1.89339 1.93772 1.90696 1.90319 1.86777 1.98585 1.92304 1.90663 1.89850 1.90500 1.83901 1.94516 1.91752 1.90528 1.92673 1.90437 1.86279 1.94872 1.90369 1.91739 1.90288 1.92677 1.86217 1.92862 1.92799 1.90636 1.92713 1.90690 1.86560 1.97031 1.91509 1.92048 1.90265 1.91030 1.84042 2.10734 2.02146 2.15168 2.17317 2.02827 2.08169 1.94183 2.04202 1.87441 1.91672 1.86597 1.80981 1.92090 1.92838 1.92838 1.88847 1.90734 1.88958 2.12384 2.12795 2.02874 3.03187 -0.18659 0.00279 3.06752 1.09677 -3.04341 -0.97382 -3.03192 -0.88891 1.18068 -0.96869 1.17431 -3.03928 3.12965 1.01824 -1.01933 0.94546 -1.16595 3.07967 -1.09163 3.08014 1.04258 -3.12184 1.03125 -1.00700 -0.94169 -3.07179 1.17315 1.09864 -1.03146 -3.06971 -3.04107 1.13725 -0.91044 1.06165 -1.04322 -3.09091 -0.97185 -3.07672 1.15877 -2.92427 1.22159 -0.79077 -0.74017 -2.87750 1.39332 1.29196 -0.84537 -2.85773 -0.97674 -3.11801 1.12805 1.12865 -1.01262 -3.04975 -3.12644 1.01547 -1.02165 0.97215 -1.13198 3.11583 3.11569 1.01156 -1.02382 -1.13731 3.04174 1.00637 -0.82481 -2.95079 1.31493 1.27214 -0.85383 -2.87130 -2.97510 1.18211 -0.83536 0.21106 -2.94125 2.36184 -0.79048 -1.92333 1.20754 0.96343 3.10118 -1.13479 3.09942 -1.04602 1.00119 -1.14189 0.99586 3.04308 -0.96265 -3.10090 1.13525 1.14195 -0.99629 -3.04333 -3.10096 1.04397 -1.00306 0.26086 -2.80428 2.39383 -0.67131 -1.88456 1.33348 0.04774 -3.08282 3.10700 -0.02356 1.63954 -2.42114 -0.39690 -1.42345 0.79905 2.82329 -3.11006 1.08861 -1.00208 0.88415 -1.20036 2.99214 -1.06847 3.13020 1.03952 -2.76044 0.45822 -0.52575 2.69290 1.46322 -1.60131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.005063 0.001042 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.590413e-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 1 2 2 2 3 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 12 12 12 13 13 14 15 15 15 16 16 16 17 17 41 42 4 5 6 18 7 8 19 9 20 21 10 22 23 12 24 25 14 26 27 11 28 29 11 30 31 32 33 13 34 35 14 15 36 16 17 37 38 39 40 1.2676 1.3834 1.0195 1.0195 1.5615 1.5549 1.5549 1.1149 1.5515 1.5534 1.1138 1.5472 1.1116 1.1061 1.5475 1.1061 1.1117 1.5439 1.1098 1.1049 1.5182 1.1081 1.1133 1.5452 1.1076 1.1101 1.5452 1.1102 1.1077 1.1074 1.1101 1.5233 1.1096 1.1118 1.3632 1.5327 1.1005 1.5527 1.5527 1.1127 1.1024 1.1039 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 41 4 4 4 5 5 6 3 3 3 7 7 8 3 3 3 9 9 20 3 3 3 10 10 22 4 4 4 12 12 24 4 4 4 14 14 26 5 5 5 11 11 28 6 6 6 11 11 30 9 9 9 10 10 32 7 7 7 13 13 34 12 12 14 8 8 13 13 13 13 16 16 17 15 15 15 38 38 39 1 1 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 41 42 42 5 6 18 6 18 18 7 8 19 8 19 19 9 20 21 20 21 21 10 22 23 22 23 23 12 24 25 24 25 25 14 26 27 26 27 27 11 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 34 35 34 35 35 14 15 15 13 36 36 16 17 37 17 37 37 38 39 40 39 40 40 2 15 15 120.7018 118.4361 120.5421 111.9574 112.3646 107.541 109.2951 107.8845 107.5908 112.6533 112.3061 107.6229 108.4278 107.7513 107.875 112.7025 108.5159 110.5861 109.1249 108.9971 106.728 112.6066 110.3655 108.6899 108.9888 109.2346 106.7815 111.8766 108.4839 111.0221 109.2604 109.0446 107.0193 113.7845 110.184 109.2427 108.7754 109.1407 105.3689 111.4476 109.8685 109.1609 110.3895 109.1154 106.7334 111.6557 109.0686 109.8591 109.0297 110.3918 106.6969 110.5041 110.4644 109.2253 110.4132 109.2573 106.8935 112.8832 109.734 110.0307 109.0176 109.4495 105.4529 120.7359 115.827 123.2814 124.5179 116.2097 119.2696 111.2559 116.9979 107.3982 109.817 106.9117 103.7 110.0551 110.4855 110.4836 108.2072 109.2859 108.2674 121.6903 121.9238 116.2335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D126 D127 D128 D129 D130 41 41 42 42 5 5 5 6 6 6 18 18 18 4 4 4 6 6 6 18 18 18 4 4 4 5 5 5 18 18 18 3 3 3 8 8 8 19 19 19 3 3 3 7 7 7 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 26 26 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 34 34 35 35 12 12 15 15 12 12 12 14 14 14 13 13 13 17 17 17 37 37 37 13 13 16 16 37 2 2 2 2 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 1 15 1 15 7 8 19 7 8 19 7 8 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 12 24 25 12 24 25 12 24 25 14 26 27 14 26 27 14 26 27 11 28 29 11 28 29 11 28 29 11 30 31 11 30 31 11 30 31 13 34 35 13 34 35 13 34 35 13 36 13 36 13 36 10 32 33 10 32 33 10 32 33 9 32 33 9 32 33 9 32 33 14 15 14 15 14 15 8 36 8 36 16 17 37 16 17 37 38 39 40 38 39 40 38 39 40 1 2 1 2 1 173.6977 -10.7077 0.1588 175.7535 62.8677 -174.3492 -55.7665 -173.6873 -50.9042 67.6784 -55.472 67.3111 -174.1062 179.3539 58.3803 -58.3657 54.1967 -66.7769 176.4772 -62.5107 176.5157 59.7697 -178.896 59.0623 -57.7258 -53.9753 -176.017 67.1948 62.918 -59.1237 -175.9118 -174.2373 65.1644 -52.1638 60.8328 -59.7655 -177.0937 -55.6782 -176.2765 66.3953 -167.5166 70.0199 -45.2831 -42.3818 -164.8453 79.8517 74.0493 -48.4142 -163.7172 -55.9738 -178.6561 64.6218 64.6516 -58.0307 -174.7528 -179.1441 58.1736 -58.5485 55.7049 -64.8548 178.5258 178.5214 57.9617 -58.6577 -65.154 174.2863 57.6669 -47.2959 -169.1102 75.2902 72.8494 -48.9649 -164.5644 -170.4954 67.6903 -47.9092 12.0677 -168.5548 135.3029 -45.3196 -110.2221 69.1554 55.1925 177.6734 -65.0281 177.5754 -59.9437 57.3548 -65.4298 57.0511 174.3496 -55.1463 -177.6572 65.0551 65.4361 -57.0748 -174.3625 -177.6628 59.8263 -57.4614 14.9866 -160.6234 137.2039 -38.4061 -107.9238 76.4662 2.7257 -176.6341 177.9982 -1.3615 93.9054 -138.762 -22.7733 -81.5807 45.7519 161.7405 -178.1942 62.369 -57.4168 50.6632 -68.7736 171.4406 -61.2185 179.3447 59.5589 -158.113 26.3035 -30.0825 154.3341 83.8782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 AuxInfo=1/0/N:16,11,9,10,5,6,14,12,8,7,15,13,3,4,17,2,1/E:(3,4)(5,6)/CRV:7.3,12.3,15.3,17.1/rA:42O1NCCCCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s9s10;s7;s12;s8s13;s13;s15;s1s2s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s16;s16;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259815 0.000000 7.691919 6.414520 0.000000 6.200493 4.918249 1.551112 0.000000 8.669943 7.186234 1.544604 2.547486 0.000000 8.166470 6.815879 1.543772 2.557342 2.517270 0.000000 6.108809 5.049175 2.553043 1.542684 3.029773 3.925728 0.000000 5.355825 4.453307 2.560178 1.544772 3.925205 3.005391 2.506293 0.000000 10.108260 8.655530 2.541940 3.914719 1.534399 2.955112 4.435853 5.101811 0.000000 9.679164 8.349134 2.541483 3.921585 2.951282 1.535347 5.094220 4.431403 2.528756 0.000000 10.478951 8.969178 2.983562 4.420472 2.532528 2.536855 5.349601 5.342278 1.534703 1.534566 0.000000 4.864648 3.888409 3.915176 2.538018 4.401802 5.095040 1.535202 2.980976 5.879545 6.418597 6.729022 0.000000 3.591090 2.932029 4.381049 2.882113 5.260907 5.249907 2.526688 2.503471 6.700482 6.693326 7.302386 1.504454 0.000000 3.899918 3.274886 3.894771 2.535166 5.077954 4.456938 2.846148 1.497788 6.397366 5.915814 6.757320 2.496326 1.340587 0.000000 2.441395 2.487546 5.893754 4.385170 6.717742 6.727911 3.890749 3.904936 8.180054 8.190074 8.803814 2.550909 1.514025 2.498978 0.000000 2.791128 3.784458 6.621247 5.240504 7.563612 7.496047 4.623745 4.542287 8.936030 8.881265 9.600316 3.494557 2.501421 3.176625 1.530525 0.000000 1.218252 1.400208 6.642128 5.118342 7.534553 7.196450 5.000063 4.450487 8.999271 8.717855 9.422596 3.733976 2.534599 3.015358 1.532591 2.503702 0.000000 8.006190 6.999896 1.116531 2.181082 2.173136 2.171481 2.768681 2.816781 2.774430 2.775507 3.338159 4.216268 4.643662 4.131257 6.131405 6.614600 7.021600 0.000000 6.104281 4.475711 2.180683 1.116175 2.764143 2.813218 2.172926 2.171120 4.192133 4.223656 4.571038 2.734687 3.088320 2.868726 4.468770 5.582636 4.970063 3.097926 0.000000 8.588213 6.881379 2.183441 2.778381 1.106303 2.789467 3.386070 4.204582 2.173507 3.359867 2.815235 4.506950 5.364522 5.241965 6.758931 7.789093 7.422221 3.093919 2.530008 0.000000 8.614920 7.225338 2.188012 2.774333 1.106789 3.486373 2.641239 4.225568 2.173239 3.962314 3.489686 3.998116 5.095447 5.167409 6.474950 7.261228 7.460642 2.517772 3.090748 1.768420 0.000000 7.732238 6.590478 2.189858 2.799259 3.487452 1.105488 4.218067 2.630127 3.961441 2.168003 3.488310 5.239038 5.087312 4.072238 6.504929 7.149925 6.873444 2.514788 3.176833 3.802723 4.344018 0.000000 8.055896 6.474771 2.182763 2.784953 2.792415 1.106159 4.230645 3.324059 3.369875 2.174759 2.824841 5.205314 5.349023 4.615566 6.764822 7.716525 7.061340 3.092526 2.582604 2.608231 3.801884 1.768494 0.000000 6.439140 5.724805 2.819771 2.180106 3.449084 4.227358 1.107107 2.736084 4.632214 5.242728 5.598679 2.174377 2.910439 3.110046 4.189901 4.558631 5.437683 2.575218 3.092451 4.077560 2.992252 4.394480 4.774015 0.000000 6.982346 5.762212 2.754203 2.191439 2.616697 4.215584 1.106673 3.480680 3.996537 5.191745 5.122035 2.174363 3.466883 3.908074 4.713299 5.506577 5.830918 3.043907 2.555645 2.923651 1.917767 4.752055 4.455156 1.768583 0.000000 5.624487 4.595481 2.873479 2.185677 4.264684 2.717544 3.469170 1.108671 5.307112 4.161467 5.230758 3.911060 3.308570 2.142146 4.583132 5.292390 4.800505 3.291638 2.446213 4.400469 4.800263 2.112378 2.855196 3.792069 4.336518 0.000000 5.915478 5.348690 2.714761 2.189312 4.183774 3.184303 2.876513 1.111275 5.152758 4.379201 5.410804 3.558813 3.114119 2.129901 4.438372 4.733665 5.126232 2.517726 3.089593 4.710140 4.442225 2.658888 3.812120 2.663192 3.846251 1.770315 0.000000 10.833084 9.281407 3.500142 4.716932 2.174727 3.955024 5.058437 6.030120 1.105796 3.487849 2.176430 6.433385 7.407192 7.242700 8.842132 9.659190 9.684908 3.785516 4.855687 2.491513 2.501641 5.004676 4.188520 5.324232 4.411006 6.265315 6.153763 0.000000 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10.790550 9.371477 2.859398 4.295184 2.180282 3.384267 4.694432 5.368610 1.110084 2.816880 2.177932 6.215002 7.045838 6.690015 8.531280 9.042849 9.599969 2.650380 4.779936 3.094365 2.491838 4.206790 4.071175 4.667689 4.316171 5.694104 5.186789 1.779655 0.000000 10.438365 8.917365 2.858586 4.298982 3.381307 2.179483 5.320435 4.676719 2.815719 1.110232 2.176928 6.729330 7.013002 6.180679 8.518823 9.021549 9.296052 2.647613 4.844129 4.061730 4.209851 2.486822 3.094690 5.229057 5.474873 4.593643 4.294053 3.828170 2.638171 0.000000 10.669921 8.880534 3.534744 4.772099 3.977352 2.187845 6.094648 5.059336 3.505530 1.107729 2.192613 7.335138 7.483361 6.552765 8.972659 9.698002 9.507191 3.827651 4.964755 4.207258 5.025865 2.502277 2.502387 6.267515 6.282089 4.602576 4.957629 4.356061 3.829193 1.779428 0.000000 12.024327 10.284733 4.034642 5.529846 3.518047 3.520191 6.446957 6.392388 2.193302 2.192647 1.107410 7.864854 8.469944 7.862534 10.000505 10.709410 10.800180 4.226243 5.705956 3.841906 4.345763 4.345966 3.850212 6.623811 6.202860 6.276513 6.319420 2.539650 2.502804 2.500906 2.538202 0.000000 10.964894 9.057397 3.434255 4.660194 2.833882 2.838649 5.729143 5.617162 2.179344 2.179759 1.110064 6.965948 7.547465 6.999532 9.045051 9.962368 9.714395 4.081155 4.520026 2.655930 3.829206 3.835955 2.668744 6.184176 5.498955 5.387231 5.847274 2.505402 3.091779 3.091422 2.506660 1.781305 0.000000 5.119148 4.701789 4.767247 3.514345 5.183364 6.076029 2.184417 3.925272 6.621248 7.342355 7.608535 1.109631 2.157174 3.307874 2.692865 3.162709 4.171537 4.868766 3.801314 5.373225 4.616896 6.213698 6.268602 2.443615 2.558850 4.903310 4.363032 7.109172 6.730603 7.468061 8.235657 8.601194 7.819191 0.000000 5.174926 4.034184 4.318372 2.943522 4.590067 5.434425 2.189864 3.599478 6.130093 6.785726 6.951431 1.111809 2.164373 3.152351 2.980857 4.123382 4.027206 4.819799 2.693237 4.424433 4.236505 5.704253 5.325094 3.089705 2.437544 4.306673 4.414691 6.554715 6.526093 7.169138 7.583281 8.014884 6.923305 1.767719 0.000000 3.833398 2.863763 4.811467 3.559115 6.119941 5.126826 3.938138 2.234266 7.389213 6.589563 7.588476 3.510968 2.129875 1.100508 2.761215 3.346757 2.899120 4.992473 3.858439 6.248244 6.316801 4.548721 5.233858 4.047901 5.014249 2.488530 2.637372 8.280088 7.568389 6.758456 7.028326 8.591068 7.747596 4.199963 4.107450 0.000000 2.874194 2.946582 6.384109 4.862874 7.024332 7.352779 4.109459 4.686343 8.542877 8.815454 9.274600 2.592083 2.146462 3.399227 1.112733 2.157395 2.113640 6.659991 4.833249 6.974792 6.689147 7.273083 7.315203 4.489467 4.712507 5.370929 5.325486 9.088564 8.794212 9.070145 9.525625 10.340353 9.317472 2.464946 2.676021 3.780889 0.000000 2.530582 4.075051 7.761038 6.349488 8.670143 8.666469 5.590381 5.719221 10.085295 10.083126 10.782909 4.358099 3.500295 4.300252 2.190938 1.102392 2.706676 7.740309 6.642435 8.849730 8.336209 8.329794 8.842432 5.496770 6.368027 6.434239 5.966710 10.765945 10.120220 10.118765 10.763254 11.791990 11.004129 3.979281 4.892234 4.200963 2.495341 0.000000 3.113197 3.962601 6.611516 5.326441 7.730837 7.387729 4.806691 4.428364 9.044524 8.753901 9.614446 3.941389 2.821934 3.125862 2.197572 1.103905 2.861441 6.479482 5.814082 8.033079 7.534669 6.916127 7.686605 4.536011 5.762305 5.136497 4.468354 9.847069 9.004775 8.702019 9.386393 10.581571 9.926908 3.837078 4.744531 2.895172 3.086177 1.787274 0.000000 3.901211 4.641261 6.482809 5.206921 7.312564 7.571793 4.207713 4.814366 8.663459 8.884788 9.494118 3.214389 2.782944 3.669706 2.198366 1.104997 3.503710 6.331043 5.689592 7.635930 6.874135 7.340115 7.891189 3.931071 4.928137 5.739187 4.928476 9.323796 8.598044 8.830315 9.675147 10.457066 9.821133 2.640579 4.006809 3.951101 2.491958 1.800263 1.790065 0.000000 3.227267 1.019497 5.661621 4.201302 6.551522 5.994564 4.518535 3.597943 7.989895 7.538726 8.215401 3.568825 2.512612 2.558263 2.649223 4.053435 2.096022 6.249646 3.806597 6.259123 6.713928 5.753606 5.645854 5.157556 5.312059 3.607482 4.535505 8.665377 8.466737 8.026101 7.942948 9.306255 8.048579 4.347320 3.435457 2.548839 3.098013 4.583863 4.228617 4.773402 0.000000 2.541263 1.019453 7.388559 5.946257 8.315906 7.610605 6.209318 5.175879 9.739799 9.143683 9.893307 5.117354 3.934636 4.001256 3.429671 4.580389 2.072716 7.938115 5.564277 7.995815 8.480869 7.256995 7.225204 6.762934 7.014252 5.076940 5.996093 10.420427 10.214998 9.626296 9.449831 10.974164 9.688585 5.707141 4.971049 3.588135 3.823122 4.734732 4.711385 5.527557 1.770586 0.000000 1.3003454 0.1698928 0.1609847 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= 213 213 214 214 214 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 11628 NPrTT= 57723 LenC2= 10275 LenP2D= 33132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.20D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 213 213 213 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -715.140368569626 -715.188535344232 -0.048166774606 -715.484756574968 -0.296221230736 -715.387358260892 0.097398314076 -715.592751017785 -0.205392756892 -715.602099429613 -0.009348411829 -715.602539046727 -0.000439617114 -715.602576579022 -0.000037532294 -715.602585987388 -0.000009408366 -715.603093962010 -0.000507974622 -715.603094327675 -0.000000365666 -715.603094516201 -0.000000188525 -715.603094620366 -0.000000104165 -715.603094639203 -0.000000018837 -715.603094640115 -0.000000000912 -715.603094640295 -0.000000000180 -715.603094640332 -0.000000000038 -715.603094640 17 7.123972325957e+02 -4.146094699109e+03 1.476968172479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 402653184 MDV= 106986506 LenX= 106986506 LenY= 106937665 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.54224710e+00 -4.20389362e-01 -4.76511091e-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 8 7 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 1 -0.058509306 0.029788211 0.023372286 0.002778860 -0.003031966 0.006207281 -0.004564188 -0.000197864 -0.007214281 0.002699269 0.000088653 0.006686214 0.000502690 -0.004579177 0.005393281 -0.000337907 0.003683774 0.005969877 0.001052919 -0.004964510 -0.003558513 0.006577840 0.003373014 -0.001963168 0.004336670 -0.006210681 -0.002996571 0.003128036 0.007158905 -0.001914450 0.007043023 0.000573647 0.000777897 0.006033735 -0.006768999 0.002422349 -0.008664460 -0.015427552 -0.007308705 0.007452148 0.013407126 0.003501848 -0.004516207 -0.004878103 -0.001405931 -0.009161632 -0.000258956 0.005775756 0.043265186 -0.019978544 -0.033066518 -0.000851181 0.000112431 -0.001879339 0.000730324 -0.000381983 0.002017246 -0.000662631 0.001904626 -0.002703312 0.002393006 0.000288555 0.000129356 0.000394118 0.000513556 0.000756758 -0.000345464 -0.001415452 -0.003045578 -0.000166498 0.002118005 0.001601616 -0.002647535 0.000110630 -0.000135203 -0.001423972 -0.000286576 0.000819636 0.002994621 0.000449084 0.000501755 0.001153259 -0.001236376 -0.000685977 -0.000702613 0.000887780 0.001952865 -0.000454020 -0.001307790 0.001790224 0.000835905 0.001545825 -0.000381969 0.001720371 0.000185377 0.000359942 -0.001588927 -0.000051886 -0.001828852 -0.001879207 0.000228016 -0.000788557 -0.000327087 -0.001612714 -0.001284935 -0.007626804 0.002915568 0.000444184 0.003294988 0.006929873 0.002410691 -0.002831389 -0.001144176 -0.000649882 0.002126378 0.003739194 0.000076053 0.003385269 -0.005273811 0.002899618 0.012449036 -0.006930148 0.000462764 -0.009086624 0.005935413 -0.003517755 0.058509306 0.009035068 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -715.613516137981 -715.613527297030 -0.000011159050 -715.613527189124 0.000000107906 -715.613527332057 -0.000000142933 -715.613527357551 -0.000000025494 -715.613527358813 -0.000000001262 -715.613527358889 -0.000000000075 -715.613527358903 -0.000000000014 -715.613527359 8 7.117518216305e+02 -4.112666934851e+03 1.460614095194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 402653184 MDV= 106986506 LenX= 106986506 LenY= 106937665 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13251 0.85920 0.97273 0.85231 1.03460 1.13941 1.20513 0.22777 0.41081 0.42990 1.15914 0.83126 0.82672 0.72977 1.00478 1.10037 1.03537 0.20940 0.40877 0.30365 1.17435 0.81405 0.72032 0.58816 0.85677 0.85710 0.89033 0.01806 -0.02210 0.10949 1.17435 0.81404 0.71917 0.60408 0.86187 0.85244 0.89197 0.03391 -0.02592 0.11538 1.17430 0.81418 0.72114 0.64153 0.86446 0.89286 0.89815 0.07712 0.18429 0.20176 1.17429 0.81419 0.72060 0.64518 0.87199 0.88322 0.90176 0.07608 0.16778 0.21684 1.17428 0.81418 0.71976 0.65155 0.86682 0.89235 0.90181 0.09740 0.16949 0.19514 1.17426 0.81415 0.72084 0.67159 0.86827 0.89747 0.90842 0.05761 0.16725 0.22045 1.17430 0.81423 0.72206 0.63190 0.86506 0.88196 0.90555 0.09988 0.11623 0.19504 1.17430 0.81423 0.72161 0.63541 0.85860 0.89192 0.90224 0.08175 0.14008 0.19078 1.17431 0.81428 0.72382 0.62147 0.89909 0.85524 0.89805 0.15336 0.05856 0.18315 1.17427 0.81412 0.72084 0.67548 0.87581 0.88606 0.91041 0.12069 0.17594 0.22574 1.17444 0.81397 0.74720 0.43083 0.88115 0.90882 0.76699 -0.16551 -0.15057 0.20536 1.17439 0.81399 0.73806 0.60085 0.89612 0.92983 0.77128 0.10781 0.13343 0.26144 1.17430 0.81401 0.72107 0.65628 0.86311 0.89917 0.87523 0.04037 0.16994 0.08633 1.17426 0.81432 0.72589 0.70003 0.93179 0.92496 0.84482 0.21829 0.23206 0.13486 1.17462 0.81405 0.79192 0.26971 0.86110 0.78369 0.80772 0.05459 0.15231 0.11788 0.51473 0.28948 0.51540 0.27743 0.51278 0.29690 0.51771 0.27995 0.51885 0.26123 0.51318 0.29509 0.51270 0.27856 0.51710 0.27127 0.51415 0.26301 0.50933 0.27409 0.51512 0.28873 0.51344 0.29488 0.51335 0.29584 0.51508 0.28863 0.51535 0.28534 0.51337 0.29937 0.51237 0.26380 0.51122 0.27053 0.51549 0.24768 0.51097 0.24971 0.50704 0.23663 0.51060 0.26576 0.51165 0.28353 0.48718 0.17584 0.48949 0.18643 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 O N 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 H -0.264373 -0.609235 -0.006533 -0.041282 -0.469780 -0.471941 -0.482789 -0.500312 -0.406221 -0.410916 -0.381338 -0.579356 0.387315 -0.427202 -0.299804 -0.701290 0.172415 0.195792 0.207170 0.190326 0.202339 0.219926 0.191733 0.208746 0.211627 0.222838 0.216577 0.196156 0.191685 0.190808 0.196288 0.199314 0.187254 0.223829 0.218241 0.236834 0.239318 0.256328 0.223637 0.204818 0.336980 0.324078 0.00000 1.76260942e+00 -9.59879839e-02 -4.56038448e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4801 -0.2440 -1.1591 4.6341 -139.6157 -101.4414 -100.4317 2.5280 3.4700 -3.0623 -25.7861 12.3882 13.3979 2.5280 3.4700 -3.0623 235.6537 22.4704 -11.0567 -14.4953 -11.8701 -5.6474 -17.2436 16.6250 -4.6662 12.7589 -9299.3985 -853.5339 -479.4143 76.3009 58.1453 -62.6712 63.6781 101.5832 50.0557 -1394.1634 -1294.2435 -210.9555 -25.9577 36.6057 -57.2168 0 -715.6135274 8.06E-9 8.896E-6 -19.1713078,9.2103076,9.9610001,1.8794938,2.5798642,-2.2767414 C01 [X(C15H25N1O1)] 1.7626094 -0.095988 -0.4560384 @ 0.000020265 0.000008168 -0.000016684 0.000011313 0.000005625 0.000002236 0.000025513 -0.000003897 0.000014355 -0.000006341 -0.000007831 -0.000008049 -0.000009099 0.000000133 0.000000800 0.000003081 -0.000013338 -0.000005750 0.000002316 0.000003407 -0.000002689 -0.000011780 0.000000699 0.000008178 -0.000008045 -0.000000353 -0.000003246 -0.000013350 -0.000002342 -0.000007926 -0.000000477 -0.000007920 0.000007620 -0.000015900 0.000023639 -0.000010885 0.000026267 0.000018373 0.000014559 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0.000006715 -0.000003575 0.000005633 -0.000012032 0.000003297 0.000004510 -0.000002462 210.1665999999999 AuxInfo=1/0/N:16,11,9,10,5,6,14,12,8,7,15,13,3,4,17,2,1/E:(3,4)(5,6)/CRV:7.3,12.3,15.3,17.1/rA:42O1NCCCCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s9s10;s7;s12;s8s13;s13;s15;s1s2s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s16;s16;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000206763 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:16,11,9,10,5,6,14,12,8,7,15,13,3,4,17,2,1/E:(3,4)(5,6)/CRV:7.3,12.3,15.3,17.1/rA:42O1NCCCCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s9s10;s7;s12;s8s13;s13;s15;s1s2s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s16;s16;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21085.inp" -scrdir="/scratch/" chk=000206763-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 000206763 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 16 14 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 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000454 0.000104 0.079669 0.026623 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.224776e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1224.6874419710 220 508 220 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 42 42 42 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 0 210.1665999999999 AuxInfo=1/0/N:16,11,9,10,5,6,14,12,8,7,15,13,3,4,17,2,1/E:(3,4)(5,6)/CRV:7.3,12.3,15.3,17.1/rA:42O1NCCCCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s9s10;s7;s12;s8s13;s13;s15;s1s2s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s16;s16;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315799 0.000000 8.092172 6.568997 0.000000 6.577957 5.079889 1.561541 0.000000 9.065265 7.488765 1.554854 2.582963 0.000000 8.658450 6.934793 1.554933 2.589209 2.536367 0.000000 6.313120 5.232468 2.590735 1.551523 3.123581 3.972090 0.000000 5.763744 4.368818 2.587032 1.553378 3.966906 3.008250 2.518713 0.000000 10.532369 8.940551 2.582321 3.969120 1.547215 2.974342 4.550008 5.166802 0.000000 10.184215 8.480958 2.581224 3.972557 2.970390 1.547547 5.170252 4.472213 2.539295 0.000000 10.956799 9.197454 3.028828 4.474074 2.555370 2.558803 5.452976 5.386723 1.545209 1.545208 0.000000 5.001859 4.112577 3.959897 2.564331 4.490822 5.153523 1.543865 3.003235 5.988443 6.500868 6.827709 0.000000 3.777382 2.923366 4.457477 2.944373 5.371126 5.328467 2.555982 2.551240 6.830466 6.797155 7.417380 1.523322 0.000000 4.263388 3.116449 3.942714 2.572977 5.152815 4.498712 2.851428 1.518216 6.490417 5.983934 6.833621 2.510260 1.363192 0.000000 2.469655 2.494720 5.988308 4.472026 6.851756 6.835460 3.926910 3.975179 8.329832 8.316801 8.944481 2.589217 1.532709 2.549625 0.000000 2.851443 3.765733 6.683696 5.302552 7.629184 7.602860 4.566999 4.676200 9.022475 9.001189 9.709890 3.443549 2.546713 3.316082 1.552730 0.000000 1.267584 1.383388 6.884813 5.356462 7.828130 7.466094 5.159548 4.624866 9.302121 8.999325 9.724714 3.881265 2.630743 3.150633 1.552709 2.540979 0.000000 8.356606 7.076835 1.114851 2.175009 2.173736 2.169909 2.771337 2.864028 2.826094 2.823449 3.400317 4.237441 4.707360 4.174089 6.198065 6.641603 7.213138 0.000000 6.537525 4.770278 2.175326 1.113789 2.763167 2.870044 2.168289 2.171545 4.208121 4.277668 4.603167 2.747172 3.148929 2.920971 4.578432 5.672920 5.274391 3.081523 0.000000 8.988319 7.234000 2.179692 2.795837 1.111625 2.812372 3.469447 4.207864 2.180958 3.379249 2.830337 4.582936 5.451690 5.291797 6.884941 7.854977 7.726641 3.087543 2.511996 0.000000 8.975528 7.588788 2.202391 2.825897 1.106121 3.507048 2.767562 4.299999 2.175219 3.976548 3.504645 4.120416 5.238726 5.273774 6.636692 7.324136 7.768452 2.513589 3.095407 1.779616 0.000000 8.257966 6.625312 2.199641 2.835897 3.505071 1.106120 4.244075 2.642390 3.976731 2.175401 3.506937 5.289952 5.164340 4.117782 6.609156 7.276672 7.131586 2.501484 3.261589 3.829181 4.364106 0.000000 8.557346 6.631558 2.182100 2.801254 2.818680 1.111704 4.276455 3.277262 3.391134 2.182732 2.840382 5.256131 5.405118 4.627325 6.864789 7.825019 7.341060 3.086239 2.633259 2.638187 3.834113 1.780297 0.000000 6.560075 5.771590 2.860857 2.175034 3.565573 4.247416 1.109829 2.729619 4.782203 5.311474 5.719322 2.178446 2.908894 3.071192 4.175330 4.438714 5.505927 2.588476 3.080964 4.176212 3.157589 4.371589 4.792579 0.000000 7.158058 6.049476 2.795724 2.204088 2.732617 4.286158 1.104917 3.495708 4.128440 5.287644 5.252689 2.172005 3.490791 3.918069 4.744226 5.403756 6.006344 3.031006 2.558376 3.051451 2.060737 4.796125 4.543849 1.780564 0.000000 6.085574 4.432136 2.921453 2.197444 4.299969 2.757987 3.477089 1.108122 5.372504 4.238160 5.282743 3.905993 3.323562 2.148462 4.631336 5.452781 4.964816 3.382009 2.435006 4.379869 4.859501 2.212721 2.803010 3.794569 4.351894 0.000000 6.305376 5.196862 2.714813 2.189169 4.215714 3.102345 2.921997 1.113342 5.205324 4.352486 5.417320 3.628477 3.199610 2.157074 4.531772 4.896171 5.272102 2.557383 3.079781 4.703116 4.526842 2.539996 3.692607 2.699997 3.885399 1.766752 0.000000 11.233761 9.621709 3.535464 4.766290 2.187604 3.981215 5.176272 6.088770 1.107636 3.505400 2.192516 6.543156 7.534283 7.332451 8.992419 9.731115 9.993615 3.830768 4.860552 2.502792 2.499063 5.026712 4.220072 5.487386 4.553245 6.314696 6.209296 0.000000 10.790550 9.371476 2.859398 4.295183 2.180281 3.384267 4.694431 5.368609 1.110083 2.816880 2.177932 6.215001 7.045838 6.690015 8.531280 9.042849 9.599969 2.650380 4.779936 3.094364 2.491838 4.206790 4.071174 4.667689 4.316171 5.694103 5.186789 1.779655 0.000000 10.438365 8.917365 2.858586 4.298982 3.381306 2.179483 5.320435 4.676719 2.815719 1.110233 2.176928 6.729331 7.013002 6.180680 8.518823 9.021549 9.296053 2.647613 4.844129 4.061730 4.209851 2.486823 3.094691 5.229057 5.474873 4.593643 4.294053 3.828170 2.638171 0.000000 10.669921 8.880533 3.534744 4.772099 3.977352 2.187844 6.094648 5.059336 3.505529 1.107728 2.192613 7.335138 7.483361 6.552765 8.972659 9.698001 9.507192 3.827651 4.964755 4.207258 5.025865 2.502277 2.502386 6.267515 6.282089 4.602576 4.957629 4.356062 3.829193 1.779429 0.000000 12.024327 10.284733 4.034642 5.529846 3.518047 3.520191 6.446957 6.392388 2.193302 2.192647 1.107410 7.864854 8.469945 7.862535 10.000506 10.709411 10.800181 4.226244 5.705956 3.841906 4.345763 4.345966 3.850211 6.623811 6.202861 6.276513 6.319420 2.539651 2.502805 2.500906 2.538202 0.000000 10.964894 9.057396 3.434255 4.660194 2.833882 2.838650 5.729143 5.617161 2.179343 2.179758 1.110064 6.965948 7.547466 6.999532 9.045051 9.962368 9.714395 4.081156 4.520026 2.655931 3.829206 3.835955 2.668744 6.184176 5.498955 5.387231 5.847274 2.505402 3.091778 3.091422 2.506660 1.781305 0.000000 5.119148 4.701789 4.767247 3.514344 5.183364 6.076028 2.184417 3.925272 6.621248 7.342355 7.608535 1.109630 2.157174 3.307874 2.692865 3.162709 4.171537 4.868765 3.801313 5.373224 4.616895 6.213697 6.268601 2.443615 2.558849 4.903310 4.363032 7.109171 6.730602 7.468061 8.235656 8.601194 7.819190 0.000000 5.174926 4.034185 4.318373 2.943522 4.590067 5.434426 2.189865 3.599479 6.130094 6.785727 6.951432 1.111809 2.164374 3.152352 2.980857 4.123382 4.027207 4.819799 2.693237 4.424433 4.236505 5.704253 5.325095 3.089705 2.437543 4.306674 4.414691 6.554715 6.526093 7.169139 7.583282 8.014885 6.923306 1.767718 0.000000 3.833397 2.863763 4.811467 3.559115 6.119941 5.126825 3.938138 2.234266 7.389213 6.589564 7.588476 3.510968 2.129874 1.100507 2.761215 3.346757 2.899120 4.992473 3.858438 6.248244 6.316800 4.548721 5.233859 4.047900 5.014248 2.488530 2.637372 8.280088 7.568388 6.758456 7.028326 8.591068 7.747595 4.199962 4.107450 0.000000 2.874193 2.946582 6.384109 4.862874 7.024333 7.352779 4.109460 4.686344 8.542877 8.815455 9.274601 2.592083 2.146462 3.399227 1.112733 2.157395 2.113640 6.659991 4.833249 6.974792 6.689147 7.273083 7.315204 4.489468 4.712507 5.370929 5.325486 9.088565 8.794212 9.070146 9.525625 10.340354 9.317473 2.464946 2.676021 3.780889 0.000000 2.530582 4.075052 7.761038 6.349489 8.670143 8.666469 5.590381 5.719221 10.085295 10.083127 10.782909 4.358099 3.500295 4.300251 2.190938 1.102392 2.706675 7.740309 6.642435 8.849729 8.336209 8.329794 8.842432 5.496770 6.368026 6.434239 5.966710 10.765945 10.120220 10.118765 10.763254 11.791990 11.004129 3.979281 4.892234 4.200962 2.495341 0.000000 3.113197 3.962602 6.611516 5.326442 7.730837 7.387729 4.806691 4.428365 9.044524 8.753902 9.614447 3.941389 2.821934 3.125862 2.197572 1.103905 2.861441 6.479482 5.814083 8.033079 7.534669 6.916127 7.686606 4.536011 5.762304 5.136497 4.468355 9.847069 9.004775 8.702019 9.386393 10.581571 9.926909 3.837078 4.744530 2.895172 3.086176 1.787273 0.000000 3.901210 4.641261 6.482809 5.206921 7.312564 7.571793 4.207713 4.814366 8.663459 8.884788 9.494118 3.214389 2.782944 3.669706 2.198366 1.104997 3.503709 6.331042 5.689592 7.635929 6.874135 7.340115 7.891189 3.931071 4.928137 5.739187 4.928476 9.323796 8.598044 8.830315 9.675147 10.457066 9.821133 2.640579 4.006808 3.951101 2.491958 1.800262 1.790065 0.000000 3.227268 1.019497 5.661621 4.201302 6.551522 5.994563 4.518536 3.597943 7.989895 7.538727 8.215401 3.568825 2.512611 2.558263 2.649224 4.053435 2.096023 6.249645 3.806596 6.259123 6.713928 5.753605 5.645854 5.157556 5.312058 3.607483 4.535506 8.665377 8.466736 8.026101 7.942948 9.306255 8.048579 4.347319 3.435457 2.548839 3.098013 4.583863 4.228617 4.773402 0.000000 2.541263 1.019453 7.388559 5.946258 8.315906 7.610604 6.209319 5.175879 9.739799 9.143684 9.893307 5.117354 3.934635 4.001256 3.429672 4.580390 2.072716 7.938115 5.564276 7.995815 8.480868 7.256995 7.225204 6.762934 7.014251 5.076941 5.996094 10.420427 10.214997 9.626297 9.449830 10.974164 9.688585 5.707141 4.971049 3.588135 3.823122 4.734732 4.711386 5.527557 1.770586 0.000000 C15H25NO 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 0 210.1665999999999 AuxInfo=1/0/N:16,11,9,10,5,6,14,12,8,7,15,13,3,4,17,2,1/E:(3,4)(5,6)/CRV:7.3,12.3,15.3,17.1/rA:42O1NCCCCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s9s10;s7;s12;s8s13;s13;s15;s1s2s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s16;s16;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3003451 0.1698928 0.1609847 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= 11628 NPrTT= 57723 LenC2= 10275 LenP2D= 33132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.20D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 213 213 213 213 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -715.167921919860 -715.168216680145 -0.000294760285 -715.455039886274 -0.286823206129 -714.014087498729 1.440952387545 -715.452674820852 -1.438587322124 -715.608435143190 -0.155760322338 -715.612366965990 -0.003931822800 -715.613322610253 -0.000955644263 -715.613549277275 -0.000226667022 -715.613560013036 -0.000010735761 -715.613624517569 -0.000064504533 -715.613624592413 -0.000000074844 -715.613624694033 -0.000000101620 -715.613624809644 -0.000000115611 -715.613624829422 -0.000000019778 -715.613624829703 -0.000000000281 -715.613624829737 -0.000000000034 -715.613624829730 0.000000000007 -715.613624830 18 7.117513726371e+02 -4.112666208011e+03 1.460613768573e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063871. IVT= 166846 IEndB= 166846 NGot= 402653184 MDV= 106986134 LenX= 106986134 LenY= 106937293 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= 24310 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300909206. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 1.95D+02 4.62D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 8.09D+01 2.52D+00. 126 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 1.53D-01 3.88D-02. 126 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 7.15D-05 8.23D-04. 54 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 4.54D-09 7.99D-06. 3 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 2.61D-13 6.91D-08. 1 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 2.52D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 562 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.316 6.298 153.727 2.251 -1.937 132.164 295.780 19.982 270.131 4.224 -7.527 243.196 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3010S 2017-11-14T12:14:13.000+01:00 -18.72324 -14.01239 -9.99579 -9.91461 -9.90883 -9.90062 -9.90006 -9.89722 -9.89674 -9.89640 -9.89149 -9.88776 -9.88768 -9.88693 -9.88677 -9.88669 -9.87872 -0.93561 -0.81915 -0.76940 -0.74802 -0.71584 -0.67652 -0.67291 -0.66213 -0.63441 -0.58494 -0.56529 -0.55369 -0.53643 -0.51816 -0.50680 -0.49183 -0.48445 -0.45651 -0.44117 -0.42003 -0.41279 -0.39879 -0.39088 -0.38326 -0.37532 -0.37206 -0.36272 -0.35531 -0.34894 -0.34249 -0.34153 -0.33657 -0.32716 -0.32029 -0.31621 -0.31033 -0.29731 -0.29674 -0.29333 -0.28041 -0.27747 -0.27437 -0.26733 -0.24976 -0.24471 -0.22245 -0.21048 -0.18937 -0.02328 -0.01340 0.06247 0.08330 0.08513 0.09513 0.09771 0.10006 0.10520 0.10946 0.11119 0.11653 0.11934 0.12757 0.13225 0.13913 0.14995 0.15054 0.15299 0.15980 0.16204 0.16802 0.16862 0.17382 0.18000 0.18641 0.18938 0.19291 0.19470 0.19508 0.19799 0.20347 0.20983 0.21355 0.22225 0.22558 0.22752 0.23138 0.24335 0.24693 0.25890 0.26740 0.27346 0.27553 0.29243 0.29508 0.30053 0.31112 0.31478 0.32048 0.32395 0.33193 0.33988 0.34492 0.35895 0.36205 0.37343 0.37953 0.38149 0.38680 0.39377 0.39769 0.40412 0.41690 0.42320 0.43795 0.44147 0.45822 0.46693 0.46862 0.48260 0.48406 0.48911 0.49755 0.50386 0.51049 0.51837 0.52974 0.54276 0.55191 0.56216 0.58180 0.58730 0.59854 0.61257 0.62947 0.67550 0.70666 0.71811 0.72209 0.78323 0.79223 0.79901 0.81857 0.82066 0.83743 0.85600 0.87152 0.88528 0.92194 0.92452 0.93189 0.95021 0.95452 0.96862 0.98568 0.99191 1.01727 1.02249 1.04053 1.05273 1.08347 1.08958 1.10286 1.11662 1.12233 1.12977 1.13528 1.14150 1.14527 1.15501 1.16310 1.17839 1.19286 1.21296 1.22166 1.23366 1.25650 1.30827 1.33597 1.34046 1.38179 1.42595 1.45372 1.45493 1.50772 1.65056 1.70316 22.40353 22.48221 22.50819 22.57326 22.60960 22.61381 22.61985 22.63901 22.67460 22.68115 22.68968 22.70151 22.71196 22.72018 22.75348 31.46423 41.56995 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 O N 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 H -0.264384 -0.609197 -0.007141 -0.041494 -0.469771 -0.471610 -0.482658 -0.500267 -0.405942 -0.411061 -0.381580 -0.579425 0.387321 -0.427291 -0.299658 -0.701245 0.172341 0.195964 0.207242 0.190379 0.202334 0.219903 0.191725 0.208759 0.211622 0.222844 0.216598 0.196144 0.191669 0.190866 0.196306 0.199345 0.187325 0.223845 0.218255 0.236848 0.239309 0.256297 0.223610 0.204795 0.336997 0.324081 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 O N C C C C C C C C C C C C C C C -0.264384 0.051880 0.188823 0.165748 -0.077057 -0.059982 -0.062277 -0.060825 -0.018129 -0.023890 0.005091 -0.137325 0.387321 -0.190444 -0.060348 -0.016543 0.172341 0.00000 -1.76600080e+00 -4.88372610e-02 -4.50376072e-01 2.11316260e+02 6.29776365e+00 1.53727098e+02 2.25078507e+00 -1.93673675e+00 1.32164031e+02 -5.5895 -0.0006 -0.0003 0.0002 3.9710 12.6688 18.4383 37.6654 46.5159 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3538 37.6250 45.7999 62.4711 93.8808 106.8089 162.4163 165.9549 193.9831 204.1046 214.7570 221.8760 272.0202 300.6696 317.2328 345.4209 370.4264 390.6029 401.1028 429.9015 449.4697 471.2963 478.4054 516.1036 549.5597 556.4528 563.8494 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