Gaussian 09 GINC-KIMIK2077 CBGUSER 000234951 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:15,16,14,12,13,8,9,5,6,10,11,7,4,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(15,16)/rA:42OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s5s7;s6s7;s1s4;s2s4;s4;s4;s7;s12;s13;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25458.inp" -scrdir="/scratch/" chk=000234951.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 000234951 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 10 3 11 5 6 10 11 12 13 8 17 18 9 19 20 8 9 14 21 22 23 24 25 26 27 28 29 15 30 31 16 32 33 34 35 36 37 38 39 40 41 42 1.4429 1.4384 1.4333 1.4402 1.5358 1.5346 1.5502 1.5492 1.5451 1.545 1.5309 1.1082 1.1046 1.5298 1.1092 1.1081 1.5427 1.5419 1.5322 1.1175 1.1083 1.105 1.1053 1.1089 1.1021 1.1059 1.1043 1.1025 1.5258 1.108 1.1092 1.5251 1.1139 1.1067 1.0951 1.0954 1.0957 1.0973 1.0952 1.0964 1.0954 1.0969 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 3 3 1 1 1 2 2 5 10 10 10 11 11 12 3 3 3 8 8 17 3 3 3 9 9 19 8 8 8 9 9 14 5 5 5 7 7 22 6 6 6 7 7 24 1 1 1 4 4 26 2 2 2 4 4 28 4 4 4 15 15 30 4 4 4 16 16 32 7 7 7 34 34 35 12 12 12 37 37 38 13 13 13 40 40 41 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 11 2 5 6 5 6 6 11 12 13 12 13 13 8 17 18 17 18 18 9 19 20 19 20 20 9 14 21 14 21 21 7 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 4 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 116.4931 116.1729 108.6991 110.2046 103.7053 112.9922 105.4433 115.2043 106.787 108.5501 109.9092 109.7722 108.7183 112.9221 111.1852 108.3139 110.6791 110.5344 109.9697 106.0219 111.784 108.7052 108.459 110.3216 111.3299 106.0365 109.6466 110.6156 108.658 110.6313 108.6547 108.5802 111.2224 109.4392 109.838 109.6912 110.1931 106.3343 111.6041 109.6709 109.2275 110.2392 109.7626 106.1853 111.2457 108.8208 101.8514 112.4224 112.2599 109.701 110.6578 101.837 109.1664 112.7428 112.2745 109.6391 113.9848 109.685 108.8454 109.2228 109.1786 105.5837 114.6028 107.3292 109.4862 109.6226 109.5794 105.8381 111.404 111.3303 111.8006 107.344 107.4056 107.3178 111.5646 112.1106 110.9311 107.4382 107.2664 107.2825 111.9736 111.6128 110.7011 107.8312 107.4385 107.0521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 3 3 3 11 11 11 3 3 3 1 1 1 2 2 2 6 6 6 1 1 1 2 2 2 5 5 5 11 11 11 12 12 12 13 13 13 10 10 10 12 12 12 13 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 9 9 9 14 14 14 21 21 21 8 8 8 14 14 14 21 21 21 8 8 8 9 9 9 21 21 21 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 3 3 10 10 10 3 3 3 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 5 6 4 26 27 1 5 6 4 28 29 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 15 30 31 15 30 31 15 30 31 16 32 33 16 32 33 16 32 33 7 22 23 7 22 23 7 22 23 7 24 25 7 24 25 7 24 25 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 -53.2428 71.0882 -165.0758 55.178 -69.2158 174.9711 54.4678 -68.1954 165.139 -57.5528 -177.6292 66.4967 165.4912 43.8534 -71.9754 -72.6886 165.6736 49.8448 48.6038 -73.034 171.1373 -168.2292 69.7541 -45.1117 77.5832 -44.4335 -159.2993 -47.7198 -169.7364 75.3978 -51.9646 70.3705 -165.3699 -170.2546 -47.9195 76.3401 65.7951 -171.8697 -47.6102 52.8912 166.2039 -69.3578 170.3788 -76.3085 48.1298 -65.6485 47.6641 172.1024 177.5561 54.7433 -60.3181 61.1739 -61.6389 -176.7002 -60.3107 176.8765 61.8151 65.0857 -56.9057 -171.3418 -178.3599 59.6486 -54.7874 -56.2814 -178.2728 67.2911 -54.1084 67.2482 -176.3679 66.2254 -172.418 -56.0341 -177.0505 -55.6939 60.69 52.2416 174.7011 -69.3106 173.3253 -64.2152 51.7732 -69.2321 53.2275 169.2158 59.6393 -61.57 -178.307 -178.0826 60.7081 -56.0289 -58.9823 179.8084 63.0714 -58.6114 179.2555 62.6304 179.1199 56.9868 -59.6384 60.0122 -62.1209 -178.746 59.3668 179.1553 -60.8204 -178.9332 -59.1447 60.8796 -59.7806 60.008 -179.9677 56.7187 -63.837 176.248 179.7834 59.2277 -60.6873 -65.2236 174.2206 54.3056 62.4928 -58.5066 -177.6437 -176.7732 62.2275 -56.9097 -61.0299 177.9707 58.8336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11026 NPrTT= 54370 LenC2= 10195 LenP2D= 33255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.65D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00233 0.00340 0.00394 0.00420 0.00474 0.00518 0.00538 0.00636 0.01157 0.01811 0.01835 0.02050 0.03243 0.03383 0.03645 0.03678 0.03757 0.03860 0.04167 0.04470 0.04552 0.04736 0.04745 0.04779 0.04809 0.04873 0.05318 0.05357 0.05408 0.05439 0.05447 0.05488 0.05531 0.05597 0.05625 0.05749 0.05805 0.05940 0.06751 0.07073 0.08071 0.08087 0.08184 0.08248 0.08278 0.08486 0.08843 0.08879 0.08950 0.09214 0.10256 0.11669 0.11776 0.12110 0.12504 0.12563 0.12598 0.12830 0.13639 0.14798 0.15840 0.15948 0.15966 0.16000 0.16000 0.16004 0.16017 0.16023 0.16071 0.16303 0.16414 0.17054 0.18303 0.20248 0.22005 0.23288 0.26321 0.26807 0.27029 0.27254 0.28068 0.28169 0.28614 0.28733 0.29231 0.29429 0.29838 0.29880 0.31621 0.32080 0.32252 0.32655 0.32726 0.32735 0.32793 0.32800 0.32824 0.32893 0.32986 0.33106 0.33132 0.33151 0.33207 0.33244 0.33443 0.33610 0.33831 0.34006 0.34085 0.34114 0.34157 0.34182 0.34207 0.34237 0.34362 0.34666 0.35407 0.37526 0.42040 RFO step: Lambda=-1.94078656D-07. 1 2 3 0.00130879 0.00000239 0.00000000 0.00000230 0.00000037 0.00000037 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 A85 A86 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 2.78857 2.78617 2.79271 2.78746 2.92904 2.89829 2.93895 2.93963 2.94406 2.94429 2.92318 2.09277 2.08955 2.91908 2.08669 2.09108 2.92958 2.93006 2.91619 2.10320 2.09513 2.09388 2.09296 2.09319 2.10141 2.08376 2.08433 2.10296 2.92133 2.09881 2.09499 2.91744 2.08941 2.09528 2.09075 2.09045 2.09234 2.08744 2.08841 2.08882 2.08980 2.08853 2.08904 1.98256 1.98542 1.92190 1.95221 1.84217 1.94719 1.84892 1.94600 1.84935 1.87945 1.94027 1.91354 1.90256 1.97444 1.94106 1.86961 1.94445 1.92207 1.91843 1.86615 1.95502 1.88282 1.87538 1.93919 1.93037 1.87796 1.91375 1.94444 1.88038 1.94744 1.88250 1.89291 1.95589 1.90527 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0.00007 0.00000 0.00003 0.00010 0.00004 0.00006 0.00008 0.00002 0.00004 0.00199 0.00199 0.00195 0.00197 0.00197 0.00193 0.00207 0.00207 0.00203 -0.00430 -0.00436 -0.00432 -0.00409 -0.00415 -0.00410 -0.00399 -0.00405 -0.00401 2.78811 2.78613 2.79301 2.78733 2.92905 2.89829 2.93892 2.93979 2.94391 2.94420 2.92297 2.09276 2.08965 2.91880 2.08681 2.09103 2.92957 2.93004 2.91610 2.10326 2.09520 2.09388 2.09299 2.09324 2.10142 2.08374 2.08435 2.10296 2.92121 2.09882 2.09506 2.91729 2.08944 2.09532 2.09076 2.09047 2.09236 2.08746 2.08844 2.08885 2.08988 2.08856 2.08906 1.98255 1.98569 1.92218 1.95216 1.84233 1.94693 1.84862 1.94618 1.84968 1.87919 1.94037 1.91360 1.90253 1.97426 1.94128 1.86966 1.94408 1.92221 1.91833 1.86622 1.95510 1.88258 1.87537 1.93909 1.93054 1.87806 1.91370 1.94458 1.88034 1.94745 1.88252 1.89283 1.95595 1.90540 1.91164 1.89742 1.92046 1.87090 1.95645 1.90995 1.90290 1.91964 1.90207 1.87075 1.96122 1.92714 1.82370 1.91307 1.94867 1.88736 1.95442 1.81542 1.92926 1.94787 1.92025 1.89364 2.01910 1.89240 1.89764 1.89782 1.90157 1.84778 2.02362 1.87692 1.89135 1.90873 1.90300 1.85269 1.94421 1.94205 1.93103 1.88298 1.88084 1.88014 1.94948 1.95243 1.92605 1.88144 1.87635 1.87470 1.95884 1.95313 1.92167 1.88412 1.87452 1.86750 -0.94055 1.23496 -2.92863 0.99325 -1.14852 3.10907 0.94569 -1.23282 2.92975 -0.99718 -3.10315 1.15060 2.99845 0.89702 -1.13813 -1.12307 3.05868 1.02354 0.93993 -1.16149 3.08654 -3.05984 1.08406 -0.93612 1.18474 -0.95455 -2.97473 -0.93637 -3.07565 1.18735 -0.95383 1.19586 -2.99640 -3.00056 -0.85088 1.24005 1.11105 -3.02245 -0.93153 0.95300 2.98023 -1.19987 2.97653 -1.27942 0.82367 -1.13683 0.89040 2.99349 -3.13153 1.01522 -0.98604 1.14691 -0.98952 -2.99079 -0.98054 -3.11697 1.16495 1.12270 -1.01907 -3.01488 -3.12776 1.01366 -0.98215 -0.99412 -3.13588 1.15149 -0.97129 1.13178 -3.10780 1.09883 -3.08129 -1.03768 -3.13261 -1.02954 1.01407 0.95990 3.09451 -1.14764 3.06673 -1.08184 0.95920 -1.13184 1.00277 3.04380 0.97369 -1.13399 3.10517 3.13832 1.03063 -1.01339 -1.07070 3.10480 1.06078 -0.96264 -3.09173 1.14538 -3.12558 1.02851 -1.01756 1.08039 -1.04870 -3.09478 1.02135 3.12328 -1.07043 -3.11641 -1.01448 1.07500 -1.04534 1.05659 -3.13712 1.07949 -1.03134 -3.11744 -3.07014 1.10222 -0.98389 -1.06393 3.10843 1.02233 1.04875 -1.07273 3.13587 -3.10950 1.05220 -1.02238 -1.09073 3.07098 0.99639 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000019 0.009539 0.001309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.754112e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 10 3 11 5 6 10 11 12 13 8 17 18 9 19 20 8 9 14 21 22 23 24 25 26 27 28 29 15 30 31 16 32 33 34 35 36 37 38 39 40 41 42 1.4756 1.4744 1.4778 1.4751 1.55 1.5337 1.5552 1.5556 1.5579 1.558 1.5469 1.1074 1.1057 1.5447 1.1042 1.1065 1.5503 1.5505 1.5432 1.113 1.1087 1.108 1.1075 1.1077 1.112 1.1027 1.103 1.1128 1.5459 1.1106 1.1086 1.5438 1.1057 1.1088 1.1064 1.1062 1.1072 1.1046 1.1051 1.1054 1.1059 1.1052 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 3 3 1 1 1 2 2 5 10 10 10 11 11 12 3 3 3 8 8 17 3 3 3 9 9 19 8 8 8 9 9 14 5 5 5 7 7 22 6 6 6 7 7 24 1 1 1 4 4 26 2 2 2 4 4 28 4 4 4 15 15 30 4 4 4 16 16 32 7 7 7 34 34 35 12 12 12 37 37 38 13 13 13 40 40 41 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 11 2 5 6 5 6 6 11 12 13 12 13 13 8 17 18 17 18 18 9 19 20 19 20 20 9 14 21 14 21 21 7 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 4 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 113.5923 113.7562 110.1167 111.8531 105.5484 111.5657 105.9351 111.4976 105.9601 107.6846 111.1691 109.6378 109.0084 113.1268 111.2147 107.1206 111.409 110.1265 109.9182 106.9226 112.0145 107.8774 107.4513 111.1071 110.6023 107.5989 109.6499 111.4084 107.7379 111.58 107.8592 108.456 112.0642 109.1641 109.5391 108.7143 110.029 107.2006 112.0834 109.446 109.0243 109.9845 108.9821 107.191 112.3592 110.4316 104.4812 109.6088 111.6629 108.1319 111.9746 104.0128 110.5408 111.6061 110.0278 108.4964 115.6878 108.4325 108.7271 108.727 108.9551 105.8684 115.9547 107.5283 108.3748 109.3566 109.0326 106.1502 111.3983 111.2751 110.6324 107.8857 107.7645 107.7249 111.6991 111.8599 110.3561 107.8008 107.5069 107.4131 112.2301 111.9073 110.1095 107.9508 107.4018 106.9978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 3 3 3 11 11 11 3 3 3 1 1 1 2 2 2 6 6 6 1 1 1 2 2 2 5 5 5 11 11 11 12 12 12 13 13 13 10 10 10 12 12 12 13 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 9 9 9 14 14 14 21 21 21 8 8 8 14 14 14 21 21 21 8 8 8 9 9 9 21 21 21 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 3 3 10 10 10 3 3 3 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 5 6 4 26 27 1 5 6 4 28 29 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 15 30 31 15 30 31 15 30 31 16 32 33 16 32 33 16 32 33 7 22 23 7 22 23 7 22 23 7 24 25 7 24 25 7 24 25 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 -53.9019 70.7543 -167.8184 56.9214 -65.7945 178.1522 54.2096 -70.6117 167.8787 -57.1918 -177.8525 65.8721 171.8153 51.4313 -65.1792 -64.3387 175.2773 58.6669 53.8876 -66.4963 176.8932 -175.3454 62.0691 -53.6793 67.8656 -54.7198 -170.4683 -53.6878 -176.2732 67.9783 -54.6747 68.5039 -171.696 -171.9375 -48.7589 71.0412 63.6216 -173.1998 -53.3997 54.6515 170.797 -68.7021 170.5972 -73.2573 47.2436 -65.07 51.0755 171.5764 -179.4701 58.1285 -56.5365 65.6826 -56.7188 -171.3839 -56.2175 -178.6189 66.7161 64.3367 -58.3683 -172.7167 -179.2222 58.0728 -56.2756 -56.97 -179.675 65.9766 -55.6687 64.8209 -178.0798 62.9237 -176.5867 -59.4875 -179.526 -59.0364 58.0629 55.0157 177.3175 -65.728 175.7468 -61.9514 55.0031 -64.824 57.4779 174.4324 55.7961 -64.9543 177.9281 179.816 59.0656 -58.052 -61.3404 177.9092 60.7917 -55.1572 -177.1519 65.611 -179.0768 58.9285 -58.3086 61.9032 -60.0915 -177.3286 58.5153 178.9506 -61.3325 -178.563 -58.1277 61.5892 -59.8985 60.5368 -179.7462 61.7361 -59.2051 -178.7279 -176.019 63.0399 -56.483 -61.0771 177.9817 58.4589 60.3353 -61.2132 179.9194 -177.9271 60.5244 -58.343 -62.2653 176.1862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:15,16,14,12,13,8,9,5,6,10,11,7,4,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(15,16)/rA:42OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s5s7;s6s7;s1s4;s2s4;s4;s4;s7;s12;s13;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337124 0.000000 1.442858 1.433283 0.000000 2.467484 2.459422 2.935004 0.000000 2.443617 2.476430 1.535822 3.726275 0.000000 2.342235 2.362352 1.534604 4.175854 2.592508 0.000000 4.170700 3.688145 2.949084 5.786730 2.536477 2.540639 0.000000 3.782639 3.110381 2.530202 4.944772 1.530937 2.977596 1.542736 0.000000 3.722357 3.041856 2.537287 5.295440 2.981684 1.529817 1.541913 2.521329 0.000000 1.438435 2.807274 2.450024 1.550248 3.061041 3.685472 5.267427 4.522474 4.960220 0.000000 2.809255 1.440250 2.439192 1.549229 3.071263 3.700175 4.857107 3.921075 4.435303 2.488105 0.000000 3.792561 3.801421 4.294288 1.545129 4.732836 5.651829 7.010599 5.951314 6.698430 2.512921 2.531219 0.000000 3.009698 2.974848 3.589232 1.545019 4.781744 4.380358 6.441554 5.897076 5.599886 2.534088 2.514652 2.575671 0.000000 5.676050 4.872591 4.385889 7.115408 3.890332 3.892827 1.532189 2.528277 2.527838 6.730094 6.009680 8.288747 7.753681 0.000000 5.027169 4.434161 5.292030 2.575321 5.787081 6.570926 7.873449 6.790786 7.468995 3.907103 3.056494 1.525828 3.108097 9.013928 0.000000 3.763920 4.393291 4.727517 2.583592 5.876858 5.431072 7.637291 7.140463 6.799225 3.110782 3.912825 3.081442 1.525090 9.027925 3.677065 0.000000 2.561535 3.392670 2.157882 4.281090 1.108196 2.936221 2.843038 2.182220 3.450633 3.238029 3.952832 5.228684 5.316523 4.230434 6.454163 6.200887 0.000000 2.812869 2.688700 2.185617 3.377824 1.104561 3.533350 3.494586 2.172295 3.964007 2.882270 2.729970 4.071792 4.686528 4.694735 5.096861 5.767434 1.767442 0.000000 2.651826 2.470125 2.162685 4.133124 3.518783 1.109229 3.501925 3.943610 2.179306 3.899252 3.779145 5.673363 3.942253 4.700491 6.457777 4.957878 3.935547 4.323404 0.000000 2.439476 3.296961 2.158639 4.698985 2.957751 1.108095 2.885166 3.487021 2.191215 3.874092 4.499759 6.137393 4.894006 4.270214 7.218256 5.703999 2.876532 3.955233 1.771260 0.000000 4.201787 4.323982 3.268202 6.154974 2.761255 2.775451 1.117456 2.175266 2.174505 5.365202 5.455552 7.372542 6.822272 2.165042 8.395847 7.863871 2.609863 3.783429 3.813803 2.669455 0.000000 4.196872 2.863284 2.830456 4.858278 2.168299 3.356379 2.181893 1.108316 2.771657 4.789117 3.575062 5.806107 5.772773 2.776945 6.413625 7.145031 3.091421 2.476258 4.117166 4.121910 3.096608 0.000000 4.588327 4.105001 3.486848 5.697877 2.170907 3.996581 2.185818 1.104956 3.487246 5.186629 4.714003 6.525409 6.794225 2.745810 7.387475 7.990617 2.493470 2.512846 5.008673 4.348727 2.531361 1.771476 0.000000 4.492573 4.014056 3.489276 6.211237 3.992804 2.168012 2.185911 3.488211 1.105259 5.826180 5.440566 7.666339 6.340993 2.753757 8.436762 7.452790 4.294839 5.020086 2.540496 2.484970 2.525015 3.779139 4.340202 0.000000 4.158147 2.806522 2.854214 5.238827 3.383862 2.165043 2.182546 2.781711 1.108926 5.228628 4.159421 6.599807 5.481085 2.769122 7.156620 6.815111 4.113009 4.175135 2.455590 3.092936 3.097070 2.570503 3.781919 1.770481 0.000000 2.075201 3.285934 2.782385 2.218362 2.795484 4.163854 5.246989 4.288833 5.262188 1.102059 2.840686 2.691781 3.508824 6.668843 4.145434 4.065735 2.840552 2.345942 4.613521 4.302055 5.285390 4.633824 4.740901 6.194754 5.577772 0.000000 1.986362 3.749550 3.310014 2.219301 3.996614 4.294032 6.089057 5.484358 5.701724 1.105942 3.467758 2.922416 2.716556 7.592952 4.337176 2.712246 3.962255 3.896787 4.381106 4.269957 6.053692 5.832592 6.132481 6.454130 6.057690 1.805380 0.000000 3.761931 1.986562 3.299468 2.223181 4.007042 4.322876 5.460617 4.601292 4.892955 3.471514 1.104347 2.948686 2.698488 6.450420 2.908734 4.158000 4.964583 3.693478 4.204137 5.239075 6.192914 4.030586 5.418748 5.842772 4.382932 3.900242 4.347531 0.000000 3.264850 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3.071165 2.545936 3.109180 9.730665 9.562913 9.127911 4.092842 5.163742 5.143630 1.788242 0.000000 4.560557 5.059873 5.459776 3.569164 6.768465 6.005244 8.312328 7.900698 7.268563 4.159745 4.721052 4.153288 2.186112 9.600425 4.463771 1.105471 7.183285 6.750943 5.327207 6.429615 8.671951 7.771898 8.826426 7.833988 7.116637 5.177941 3.796362 4.803538 5.666879 5.209228 3.902709 2.505003 2.494941 10.396203 10.062852 9.509504 3.746081 5.087640 5.252608 1.782207 1.777041 0.000000 1.1557382 0.2755164 0.2573273 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= 206 206 207 207 207 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 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= 11026 NPrTT= 54370 LenC2= 10176 LenP2D= 33136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.60D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -698.171195425439 -698.294435705305 -0.123240279867 -698.579587900584 -0.285152195279 -698.580213262873 -0.000625362288 -698.583846211124 -0.003632948251 -698.583959674683 -0.000113463560 -698.583967794625 -0.000008119942 -698.584369402986 -0.000401608361 -698.584369958178 -0.000000555192 -698.584369990287 -0.000000032109 -698.584370155375 -0.000000165088 -698.584370158136 -0.000000002761 -698.584370158456 -0.000000000321 -698.584370158497 -0.000000000041 -698.584370158499 -0.000000000001 -698.584370158 15 6.955394332106e+02 -4.150833918873e+03 1.494552496056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 402653184 MDV= 147602844 LenX= 147602844 LenY= 147557459 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.28485647e-01 5.93483468e-01 -3.26093440e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004214360 -0.027338413 -0.006570317 -0.014820829 0.002753129 0.025119882 -0.001560127 -0.012905464 -0.004815762 0.002011056 0.006720921 -0.004640755 -0.001513029 0.002902830 -0.004590815 -0.002276280 -0.004553990 0.000017977 -0.003214720 0.002616679 0.002670169 -0.002384399 0.002424629 -0.001621469 -0.002567507 -0.001919810 0.002717288 0.004924215 -0.002942574 -0.000988667 0.004329520 0.001952269 0.003482389 0.001226979 -0.003231076 -0.005711762 -0.008296556 -0.003567399 0.006310571 -0.002724709 -0.001405407 -0.002457464 0.004764174 0.002551363 0.002536849 0.002332861 -0.003530282 0.000578298 -0.000645310 -0.001428026 0.001929361 0.001281786 0.000838223 -0.000275438 0.001733265 0.003473670 -0.003070923 -0.000774268 0.003511152 -0.001257072 0.001742590 0.001750176 0.002222597 -0.000788825 -0.001061834 0.001789619 -0.001188632 0.000760446 -0.001731235 -0.001461482 -0.001346353 -0.000111667 -0.000352566 0.001660992 -0.001238256 0.004825567 0.006877925 -0.003936684 0.003757573 0.007071982 -0.002218806 0.005031003 0.003090792 -0.003658074 0.004072141 0.006763174 -0.004105468 -0.001658912 0.000447278 -0.000495454 -0.000666653 0.000528889 -0.000295485 0.004054571 0.002510109 -0.000985836 0.000204946 0.000963834 0.000501256 -0.003433001 0.004425760 -0.005240034 -0.004458149 -0.005454143 0.002181517 0.003054930 0.003786696 0.005618735 0.002534020 -0.002708351 0.003291640 -0.004046016 0.004121325 0.002705841 0.004342069 0.003344822 -0.002277142 0.006002356 0.002723680 -0.001362857 -0.000663606 -0.003203248 -0.003839258 0.001484314 -0.003976374 0.003822711 0.027338413 0.004966563 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -698.594038546190 -698.594082027084 -0.000043480893 -698.594157997837 -0.000075970754 -698.594156203100 0.000001794737 -698.594159183429 -0.000002980329 -698.594159184662 -0.000000001234 -698.594159203709 -0.000000019047 -698.594159203851 -0.000000000142 -698.594159203877 -0.000000000026 -698.594159203870 0.000000000007 -698.594159204 10 6.948906277633e+02 -4.125640311737e+03 1.482382174986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 402653184 MDV= 147602844 LenX= 147602844 LenY= 147557459 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.755952 -18.754825 -9.988301 -9.936952 -9.935535 -9.909978 -9.898083 -9.892117 -9.890228 -9.886771 -9.884955 -9.882489 -9.881024 -9.879365 -9.877965 -9.874703 -0.956870 -0.893833 -0.758755 -0.738119 -0.683510 -0.670342 -0.667013 -0.644990 -0.609438 -0.596915 -0.563947 -0.554540 -0.543617 -0.511588 -0.490375 -0.461790 -0.441773 -0.435828 -0.417418 -0.408252 -0.404839 -0.386318 -0.384642 -0.377136 -0.372598 -0.355492 -0.353834 -0.346670 -0.339783 -0.339602 -0.337303 -0.328242 -0.321011 -0.313588 -0.305602 -0.303296 -0.298082 -0.292951 -0.286597 -0.273450 -0.270861 -0.264709 -0.261433 -0.251530 -0.248497 -0.202519 -0.199527 0.052389 0.063915 0.070491 0.088057 0.090204 0.101877 0.108089 0.110611 0.120471 0.121773 0.125294 0.131378 0.134463 0.141340 0.141420 0.144971 0.152033 0.155237 0.160140 0.163754 0.167214 0.167982 0.172075 0.174399 0.177018 0.179891 0.183946 0.185686 0.198194 0.201396 0.204557 0.206923 0.214006 0.218891 0.225528 0.228493 0.239259 0.242957 0.245170 0.248142 0.252125 0.258906 0.268797 0.276902 0.284313 0.287840 0.295590 0.301707 0.321535 0.324184 0.329281 0.341720 0.343885 0.351864 0.363650 0.367818 0.375617 0.378088 0.381562 0.397811 0.402487 0.411535 0.414825 0.417292 0.427566 0.433301 0.470833 0.472919 0.479172 0.486761 0.501115 0.509998 0.516897 0.526054 0.540328 0.546349 0.570117 0.574174 0.594303 0.605538 0.640965 0.656220 0.669677 0.753521 0.762813 0.791533 0.837491 0.850165 0.874121 0.903633 0.909297 0.941175 0.943665 0.947609 0.960702 0.977452 0.987695 0.993088 1.007897 1.036710 1.043790 1.050978 1.063317 1.070166 1.076361 1.084825 1.101031 1.104683 1.117837 1.118546 1.129806 1.143888 1.152752 1.170158 1.174859 1.182393 1.195308 1.214726 1.226473 1.227994 1.243629 1.248201 1.260585 1.302893 1.341393 1.368235 1.404196 1.421489 1.442607 1.500588 1.517254 1.822923 1.852319 22.442462 22.482306 22.564642 22.585576 22.615121 22.621977 22.627689 22.651868 22.664799 22.668836 22.686878 22.693342 22.702772 22.714000 41.593712 41.615371 29.116706 29.116381 15.961761 15.957696 15.957499 15.958937 15.957973 15.959525 15.956183 15.957378 15.957558 15.957720 15.955492 15.957663 15.957364 15.956925 2.298128 2.683490 1.358586 1.391063 1.474209 1.375535 1.403408 1.472279 1.585157 1.526750 1.411355 1.354198 1.406733 1.531522 1.244009 1.263208 1.259244 1.356645 1.053204 1.059978 1.097943 1.079722 1.117056 1.159360 1.108530 1.024947 1.149379 1.157565 1.217194 1.379139 1.373261 1.223612 1.136149 1.232442 1.222544 1.257241 1.353898 1.220294 1.234768 1.330176 1.293775 1.478340 1.323281 1.615681 2.013823 2.151295 2.342429 1.754026 1.822546 1.136608 1.210491 1.159102 1.148359 1.366490 1.097868 1.212536 1.134201 1.284329 1.114938 1.515137 1.224042 1.155259 1.157504 1.062838 1.285852 1.219590 1.255067 1.314180 1.212841 1.355831 1.216144 1.172733 1.606445 1.506619 1.184897 1.316689 1.140531 1.245017 1.236912 1.286032 1.363854 1.262693 1.354788 1.376588 1.216636 1.623430 1.451094 1.374553 1.501061 1.673947 1.736679 1.314114 1.522868 1.536136 1.579833 1.555566 1.788934 1.629257 1.661574 1.910843 1.793489 1.657758 1.825088 1.882545 2.060391 1.480288 2.014971 2.245063 1.773028 1.798356 2.423506 2.027735 2.088068 2.351878 2.377273 2.430577 2.132570 2.059614 2.258761 2.170162 2.186479 2.105221 1.991365 2.015135 1.840683 2.000799 1.961056 2.080546 2.031540 1.751524 2.164322 1.726287 2.076591 2.663740 2.860900 2.838572 3.013194 2.983161 2.958763 3.030046 3.013353 2.989532 3.005452 2.985288 3.053398 2.960351 2.870652 3.046254 2.750402 2.720100 2.667607 2.707317 2.809689 2.741624 2.727863 2.747611 2.691395 2.831134 2.761489 2.672459 2.732757 2.690183 2.704052 2.713042 2.786386 2.751186 2.786150 2.840310 2.801085 2.725603 2.997115 2.884237 2.841471 2.860758 2.979031 2.970995 3.082471 3.023958 5.412580 5.444627 57.413239 57.420204 57.410601 57.401481 57.403295 57.408217 57.408194 57.391643 57.383044 57.387152 57.384784 57.384423 57.377521 57.390536 105.843407 105.839073 6.948906277633D+02 PT2653.300S 2017-12-18T03:12:04.000+01:00 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.252039 -0.241777 0.358462 0.431780 -0.487813 -0.521958 0.022039 -0.418340 -0.425462 -0.459845 -0.473450 -0.459815 -0.403002 -0.765639 -0.739751 -0.747692 0.231043 0.203454 0.225226 0.222156 0.194785 0.207488 0.194873 0.198556 0.214494 0.191057 0.222842 0.235791 0.194913 0.200265 0.212130 0.245202 0.195225 0.215389 0.217693 0.215414 0.230605 0.229326 0.221027 0.219509 0.222909 0.222928 0.00000 -9.90998 -9.89808 -9.89212 -9.89023 -9.88677 -9.88495 -9.88249 -9.88102 -9.87936 -9.87796 -9.87470 -0.95687 -0.89383 -0.75876 -0.73812 -0.68351 -0.67034 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-0.10139 -0.90542 0.27400 -0.40851 0.32554 -0.60908 0.11723 0.57357 -0.01217 -0.20815 -0.11949 -0.27198 -0.23355 1.20931 -0.78788 -0.17257 0.53563 0.77827 0.02985 0.43105 -0.62079 -0.35536 -0.72773 0.11057 1.31050 -0.20305 -0.72010 0.06778 0.25442 -0.45246 -0.41843 -0.47125 0.36143 -0.73012 -0.02410 -0.03548 0.28331 -0.17084 0.08733 0.21742 -0.08439 0.18281 -0.18249 0.15429 0.08406 -0.02944 -0.05228 0.01822 0.09439 0.01091 -0.05695 -0.06810 -0.03143 0.03632 0.02207 0.04000 0.04098 -0.03326 -0.01381 0.00798 0.00117 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 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13239 0.85929 0.94161 0.93884 1.00673 1.13164 1.27091 0.21113 0.35671 0.41339 1.13240 0.85931 0.94242 0.93111 1.10555 1.19420 1.10933 0.32102 0.34120 0.33107 1.17465 0.81381 0.76187 0.44668 0.80264 0.84559 0.77317 -0.01696 0.01723 0.01997 1.17437 0.81400 0.72640 0.47922 0.85366 0.86203 0.85826 -0.04773 -0.04276 -0.06832 1.17426 0.81417 0.72273 0.63592 0.88305 0.90017 0.89016 0.12103 0.15926 0.17512 1.17425 0.81410 0.72424 0.64671 0.87800 0.88245 0.91672 0.10448 0.15741 0.21339 1.17434 0.81419 0.72461 0.53698 0.86053 0.86649 0.88047 0.01191 0.04100 0.08098 1.17430 0.81418 0.72200 0.64340 0.86346 0.88314 0.90888 0.08010 0.15518 0.16056 1.17429 0.81423 0.72222 0.63232 0.87456 0.89517 0.88927 0.11507 0.13774 0.16027 1.17441 0.81400 0.73752 0.66762 0.78468 0.89660 0.90271 0.12146 0.20336 0.13504 1.17442 0.81401 0.73899 0.66519 0.77681 0.85029 0.95413 0.08676 0.12774 0.24912 1.17430 0.81420 0.71966 0.66225 0.88554 0.88753 0.88077 0.13003 0.13817 0.14713 1.17428 0.81421 0.72128 0.64643 0.89675 0.88483 0.87867 0.11380 0.11850 0.14431 1.17426 0.81430 0.72408 0.71137 0.88976 0.90641 0.90634 0.18177 0.21905 0.21805 1.17424 0.81436 0.72235 0.69964 0.90561 0.90610 0.89420 0.21480 0.21333 0.18176 1.17424 0.81435 0.72224 0.69973 0.89030 0.90117 0.91441 0.18734 0.20175 0.23460 0.51062 0.26490 0.51683 0.28369 0.51125 0.26303 0.51115 0.27495 0.51625 0.29385 0.51112 0.28085 0.51456 0.29565 0.51513 0.29144 0.51115 0.27136 0.51560 0.30185 0.51709 0.25359 0.51702 0.25198 0.51557 0.29840 0.51376 0.29256 0.51419 0.27541 0.51064 0.24387 0.51507 0.29201 0.51126 0.27760 0.51106 0.27545 0.51015 0.27915 0.51184 0.25971 0.51280 0.26460 0.51072 0.27146 0.51298 0.27146 0.51244 0.26327 0.51062 0.27014 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.262651 -0.267605 0.361348 0.390865 -0.475880 -0.511769 0.008506 -0.405194 -0.415125 -0.437397 -0.437453 -0.439579 -0.393050 -0.745389 -0.726403 -0.740141 0.224481 0.199484 0.225720 0.213906 0.189892 0.208035 0.189789 0.193435 0.217495 0.182545 0.229319 0.230999 0.186037 0.193679 0.210407 0.245481 0.192922 0.211145 0.213490 0.210699 0.228449 0.222597 0.217822 0.215562 0.224283 0.219241 0.00000 3.42250962e-01 6.39533441e-01 -3.40498236e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8699 1.6255 -0.8655 2.0367 -95.1062 -101.5632 -101.2980 2.3777 0.8252 -1.9839 4.2163 -2.2407 -1.9755 2.3777 0.8252 -1.9839 -0.6262 -4.4780 -4.4169 -2.9351 -7.7836 -6.3019 0.4342 -0.8072 3.0532 1.4557 -4943.0345 -944.0160 -559.5554 38.0339 4.8010 9.1233 7.5338 3.2447 19.6645 -968.0555 -903.9388 -242.6193 -5.8567 -0.1774 -4.3049 0 -698.5941592 3.165E-9 3.486E-5 3.134691,-1.6659307,-1.4687602,1.7677945,0.6135153,-1.4749935 C01 [X(C14H26O2)] 0.342251 0.6395334 -0.3404982 @ -0.000004336 0.000010803 -0.000077443 0.000038778 0.000137490 0.000000447 0.000026062 -0.000090410 -0.000033651 0.000045824 0.000044967 -0.000020188 -0.000129731 0.000023146 -0.000014807 -0.000088184 0.000004284 0.000033085 -0.000048137 0.000054736 0.000069537 0.000075898 -0.000079825 -0.000030679 0.000109724 -0.000003350 -0.000073496 -0.000018497 -0.000045402 0.000034515 -0.000038308 -0.000052914 0.000089132 -0.000007612 -0.000028098 -0.000005599 0.000005151 -0.000032182 -0.000011008 0.000031465 -0.000029249 -0.000001646 -0.000022741 -0.000021408 -0.000025911 -0.000035440 0.000051301 -0.000016979 -0.000002075 -0.000008779 0.000018444 0.000032506 0.000014653 0.000028075 0.000028609 -0.000002248 0.000049695 0.000007896 0.000022630 0.000011175 -0.000019000 -0.000013258 -0.000009262 -0.000009720 0.000025246 0.000017756 0.000013406 -0.000000382 -0.000007777 0.000012733 -0.000025234 0.000015322 -0.000001733 0.000011076 0.000024844 -0.000035467 -0.000002775 -0.000009126 0.000018042 0.000005872 0.000010632 0.000004412 -0.000001311 0.000001638 -0.000005535 0.000009098 -0.000014137 -0.000023712 0.000001883 -0.000013355 0.000006101 -0.000014697 -0.000008232 -0.000000316 -0.000000545 -0.000015311 0.000011989 0.000011852 0.000008295 0.000006584 -0.000001172 0.000007616 0.000007892 -0.000013084 0.000017423 -0.000005550 0.000008551 0.000021579 0.000004031 -0.000006450 -0.000007586 -0.000006076 0.000007667 -0.000007271 -0.000000117 0.000005865 -0.000026294 0.000018378 0.000020117 -0.000036568 -0.000009293 -0.000014672 -0.000011495 0.000006101 0.000016207 0.000018608 200.14859999999993 AuxInfo=1/0/N:15,16,14,12,13,8,9,5,6,10,11,7,4,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(15,16)/rA:42OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s5s7;s6s7;s1s4;s2s4;s4;s4;s7;s12;s13;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000234951 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:15,16,14,12,13,8,9,5,6,10,11,7,4,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(15,16)/rA:42OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s5s7;s6s7;s1s4;s2s4;s4;s4;s7;s12;s13;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26070.inp" -scrdir="/scratch/" chk=000234951-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 000234951 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000279 0.000094 0.052426 0.013109 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.228715e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1249.7733491175 212 488 212 63 63 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 0 200.14859999999993 AuxInfo=1/0/N:15,16,14,12,13,8,9,5,6,10,11,7,4,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(15,16)/rA:42OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s5s7;s6s7;s1s4;s2s4;s4;s4;s7;s12;s13;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.421076 0.000000 1.475647 1.477836 0.000000 2.517358 2.512546 2.971838 0.000000 2.506535 2.504069 1.549982 3.773755 0.000000 2.396479 2.404335 1.533708 4.255689 2.548926 0.000000 4.319508 3.627571 3.007848 5.817745 2.568624 2.567328 0.000000 3.864658 3.047953 2.555489 4.922685 1.546882 2.971310 1.550268 0.000000 3.797608 2.979830 2.552351 5.307324 2.978418 1.544713 1.550523 2.534574 0.000000 1.474380 2.857874 2.468369 1.555227 3.097987 3.747874 5.363510 4.538063 5.006040 0.000000 2.865109 1.475060 2.473080 1.555586 3.096365 3.755890 4.809169 3.847044 4.403479 2.483754 0.000000 3.843824 3.860998 4.335338 1.557931 4.778835 5.730014 7.027918 5.913058 6.708812 2.513552 2.544787 0.000000 3.063569 3.029969 3.639654 1.558050 4.842743 4.502488 6.494486 5.896752 5.631262 2.568332 2.534993 2.600273 0.000000 5.816294 4.761344 4.438205 7.090242 3.936955 3.936941 1.543180 2.555624 2.558442 6.799276 5.897395 8.239984 7.742796 0.000000 5.130053 4.565967 5.408479 2.627715 5.909212 6.724749 7.932184 6.814941 7.539076 3.944253 3.158058 1.545902 3.136788 8.988008 0.000000 3.816390 4.467686 4.788283 2.629916 5.964451 5.561217 7.743637 7.181861 6.859431 3.178127 3.960134 3.147878 1.543844 9.078456 3.698954 0.000000 2.659035 3.429422 2.153950 4.413597 1.107443 2.809966 2.843765 2.190479 3.378845 3.380620 4.029896 5.382756 5.443192 4.264981 6.662242 6.369372 0.000000 2.831301 2.776915 2.208240 3.423912 1.105744 3.515446 3.523041 2.186535 3.985520 2.859069 2.803668 4.110554 4.748587 4.737020 5.239828 5.839263 1.778196 0.000000 2.621215 2.567082 2.147408 4.224820 3.487972 1.104227 3.529107 3.960683 2.198626 3.924728 3.891886 5.774169 4.077557 4.749608 6.655630 5.061276 3.804313 4.331966 0.000000 2.543670 3.354286 2.143510 4.835196 2.823958 1.106550 2.864675 3.396904 2.193974 3.992488 4.567693 6.258085 5.120734 4.286196 7.407709 5.965939 2.632510 3.831336 1.783997 0.000000 4.420758 4.321311 3.359205 6.272797 2.797180 2.802946 1.112964 2.166414 2.168240 5.552779 5.471792 7.478815 6.971346 2.169685 8.534512 8.080826 2.617383 3.800738 3.825222 2.648702 0.000000 4.222146 2.741122 2.829558 4.745149 2.179000 3.365854 2.176114 1.108695 2.798016 4.720463 3.420987 5.671562 5.680399 2.777235 6.347606 7.088167 3.099164 2.507999 4.167357 4.060912 3.080831 0.000000 4.675119 4.052609 3.512331 5.677896 2.183365 3.981517 2.192651 1.108035 3.501779 5.206762 4.639404 6.482094 6.797281 2.789318 7.401450 8.041068 2.520374 2.507162 5.015355 4.232840 2.505608 1.784239 0.000000 4.571871 3.964110 3.502989 6.241462 3.981655 2.179894 2.191939 3.500674 1.107546 5.891180 5.422485 7.695687 6.396001 2.798934 8.521803 7.537428 4.201497 5.031506 2.545825 2.510642 2.502115 3.812991 4.352386 0.000000 4.168064 2.674781 2.836888 5.164806 3.387644 2.174522 2.179066 2.807311 1.107666 5.194473 4.064364 6.530072 5.405522 2.778411 7.151077 6.760306 4.058901 4.218797 2.495223 3.097764 3.083533 2.614604 3.818718 1.782907 0.000000 2.134260 3.298737 2.788742 2.194562 2.815650 4.201291 5.325887 4.277961 5.291737 1.112017 2.781627 2.649254 3.526494 6.722156 4.138030 4.141985 3.020146 2.265462 4.622095 4.369525 5.460655 4.528869 4.734952 6.245250 5.532208 0.000000 2.050070 3.836981 3.366543 2.213761 4.043874 4.433612 6.257175 5.533651 5.825683 1.102680 3.468797 2.863014 2.785837 7.738886 4.302782 2.813048 4.118265 3.842723 4.474627 4.500477 6.328764 5.790489 6.175617 6.613171 6.087414 1.793233 0.000000 3.839132 2.044571 3.366243 2.213595 4.040821 4.435630 5.404708 4.522483 4.889606 3.467541 1.102982 2.917955 2.724025 6.305353 2.962387 4.201287 5.038254 3.773826 4.411464 5.365836 6.198998 3.870169 5.325375 5.857912 4.315781 3.825657 4.353102 0.000000 3.310016 2.136853 2.796249 2.200907 2.816511 4.210490 4.734037 3.490926 4.692333 2.789883 1.112840 2.686295 3.504893 5.751968 3.354540 4.805136 3.771292 2.195132 4.594303 4.930645 5.374162 3.055831 4.064965 5.779648 4.421965 2.626248 3.831231 1.798272 0.000000 4.040835 4.057160 4.380122 2.180565 4.448225 5.880542 6.818431 5.544650 6.748870 2.707168 2.734338 1.110640 3.540835 7.988441 2.173893 4.168593 5.022610 3.587672 6.125821 6.355548 7.234554 5.342714 5.944693 7.792285 6.627347 2.368167 3.203461 3.253987 2.407054 0.000000 4.118472 4.665147 4.923039 2.182943 5.410528 6.258756 7.750512 6.690189 7.395565 2.697535 3.496855 1.108623 2.888912 9.051632 2.175373 2.860049 5.841141 4.774240 6.248573 6.646234 8.086450 6.574366 7.241619 8.332702 7.321108 2.883558 2.598812 3.933808 3.685446 1.770847 0.000000 2.675990 2.623648 3.132347 2.165109 4.545581 3.674801 5.861215 5.506758 4.826368 2.761646 2.717295 3.528489 1.105671 7.106905 4.145350 2.176582 5.108361 4.707149 3.089830 4.313805 6.319001 5.355948 6.496034 5.485256 4.640275 3.802040 3.053356 2.970820 3.771425 4.332695 3.859527 0.000000 4.011650 3.349864 4.306964 2.178543 5.469109 5.128903 6.950091 6.331534 6.052742 3.512113 2.716698 2.877532 1.108777 8.056846 2.833700 2.174692 6.208101 5.326679 4.653187 5.889841 7.562176 5.927695 7.241734 6.819245 5.629294 4.349995 3.830983 2.439450 3.703157 3.854714 3.336047 1.770283 0.000000 6.408161 5.479260 5.073072 7.659046 4.255721 4.761889 2.202572 2.811580 3.527822 7.289912 6.465415 8.684434 8.470513 1.106379 9.465307 9.795137 4.471902 4.923121 5.672341 4.991645 2.524095 3.130499 2.589092 3.811674 3.803455 7.051407 8.237533 6.923939 6.142850 8.299753 9.494464 7.917603 8.810058 0.000000 6.378555 5.449207 5.069952 7.835424 4.761293 4.256250 2.200898 3.524645 2.810050 7.501343 6.707722 9.080519 8.339015 1.106219 9.841567 9.628178 4.966803 5.661663 4.949408 4.491142 2.526336 3.798495 3.805405 2.595454 3.121105 7.519861 8.377204 7.093542 6.680398 8.904309 9.854413 7.594903 8.666978 1.788731 0.000000 6.080691 4.594485 4.624426 6.993822 4.256443 4.254710 2.193509 2.822753 2.828251 6.947890 5.656556 8.097408 7.598801 1.107217 8.667242 9.022846 4.822775 4.928340 4.930380 4.839607 3.098451 2.587656 3.159112 3.176384 2.592796 6.914017 7.948148 5.880928 5.531772 7.881864 8.994307 7.006386 7.762410 1.788159 1.787578 0.000000 5.400022 4.866234 5.776149 2.928268 6.515462 6.946056 8.409630 7.435812 7.824089 4.320949 3.617445 2.207429 2.848623 9.482075 1.104624 3.187513 7.258921 5.980623 6.699823 7.648661 9.023258 6.960912 8.128564 8.731474 7.395906 4.753766 4.530294 3.280176 4.090043 3.107075 2.543310 3.887943 2.330155 10.057882 10.259911 9.139369 0.000000 5.326173 4.257155 5.298456 2.912000 5.721540 6.582606 7.532380 6.399748 7.187013 4.318670 2.857474 2.209837 3.492620 8.443759 1.105140 4.396258 6.602115 5.067317 6.560194 7.376393 8.244679 5.783125 6.975830 8.188327 6.677570 4.454750 4.900212 2.383594 2.964753 2.556286 3.109936 4.338157 3.005608 8.911409 9.321251 8.015185 1.785476 0.000000 6.005322 5.573350 6.336132 3.569879 6.680359 7.713160 8.808919 7.596931 8.523713 4.704527 4.126179 2.190990 4.152540 9.848118 1.105358 4.484456 7.383702 5.894473 7.699456 8.348325 9.382980 7.141613 8.075502 9.531874 8.157684 4.727244 4.960819 3.967188 4.121040 2.491351 2.506589 5.195419 3.883693 10.247802 10.746433 9.531135 1.782306 1.781652 0.000000 4.556292 5.131311 5.519600 2.929562 6.531600 6.461865 8.495925 7.775578 7.724443 3.610377 4.335388 2.858457 2.213199 9.817833 3.202153 1.105876 6.957547 6.230482 6.051432 6.874911 8.852787 7.632285 8.557663 8.473446 7.587900 4.385111 3.195135 4.504132 5.035313 3.902722 2.343213 3.113407 2.558897 10.472477 10.443140 9.725607 2.633544 4.087967 3.781676 0.000000 3.436478 4.686370 4.657852 2.930881 5.783683 5.368855 7.625426 7.121083 6.795038 2.896786 4.341807 3.535896 2.208657 9.048682 4.425425 1.105204 5.999910 5.719317 4.933407 5.571977 7.812013 7.198637 7.940613 7.427173 6.875116 3.858602 2.217972 4.816981 5.096874 4.399835 3.071165 2.545937 3.109180 9.730665 9.562913 9.127911 4.092843 5.163742 5.143630 1.788243 0.000000 4.560557 5.059873 5.459776 3.569165 6.768465 6.005243 8.312328 7.900698 7.268563 4.159745 4.721052 4.153288 2.186112 9.600425 4.463772 1.105472 7.183285 6.750942 5.327206 6.429614 8.671951 7.771898 8.826426 7.833988 7.116637 5.177941 3.796362 4.803538 5.666880 5.209228 3.902709 2.505003 2.494941 10.396203 10.062852 9.509504 3.746081 5.087640 5.252608 1.782207 1.777041 0.000000 C14H26O2 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 0 200.14859999999993 AuxInfo=1/0/N:15,16,14,12,13,8,9,5,6,10,11,7,4,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(15,16)/rA:42OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s5s7;s6s7;s1s4;s2s4;s4;s4;s7;s12;s13;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1557382 0.2755164 0.2573273 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= 11026 NPrTT= 54370 LenC2= 10176 LenP2D= 33136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.60D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -698.200252254247 -698.316357622750 -0.116105368503 -698.588672688832 -0.272315066082 -698.589145624606 -0.000472935774 -698.594187107686 -0.005041483080 -698.594348803558 -0.000161695872 -698.594358698382 -0.000009894824 -698.594360968889 -0.000002270506 -698.594082477683 0.000278491206 -698.594083379986 -0.000000902303 -698.594083354517 0.000000025469 -698.594083404851 -0.000000050334 -698.594083406272 -0.000000001421 -698.594083406578 -0.000000000306 -698.594083406572 0.000000000006 -698.594083407 15 6.948911626092e+02 -4.125641073042e+03 1.482382477909e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882393. IVT= 156370 IEndB= 156370 NGot= 402653184 MDV= 147602484 LenX= 147602484 LenY= 147557099 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= 22578 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259738153. 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= 22578 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= 9.39D-15 1.00D-09 XBig12= 1.35D+02 1.58D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.39D-15 1.00D-09 XBig12= 1.46D+01 4.13D-01. 126 vectors produced by pass 2 Test12= 9.39D-15 1.00D-09 XBig12= 4.00D-02 1.30D-02. 126 vectors produced by pass 3 Test12= 9.39D-15 1.00D-09 XBig12= 7.94D-06 1.66D-04. 52 vectors produced by pass 4 Test12= 9.39D-15 1.00D-09 XBig12= 2.92D-10 1.16D-06. 3 vectors produced by pass 5 Test12= 9.39D-15 1.00D-09 XBig12= 1.30D-14 7.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 559 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.291 -1.094 141.740 1.360 -1.046 130.713 245.754 -5.951 234.765 1.805 2.608 231.798 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3260.400S 2017-12-18T03:26:53.000+01:00 -18.75594 -18.75482 -9.98830 -9.93693 -9.93553 -9.90994 -9.89806 -9.89212 -9.89024 -9.88677 -9.88497 -9.88246 -9.88103 -9.87936 -9.87797 -9.87470 -0.95686 -0.89383 -0.75875 -0.73812 -0.68351 -0.67035 -0.66701 -0.64499 -0.60943 -0.59691 -0.56395 -0.55454 -0.54362 -0.51159 -0.49037 -0.46179 -0.44177 -0.43582 -0.41741 -0.40824 -0.40483 -0.38631 -0.38464 -0.37713 -0.37260 -0.35550 -0.35383 -0.34668 -0.33978 -0.33960 -0.33730 -0.32824 -0.32101 -0.31359 -0.30560 -0.30330 -0.29808 -0.29295 -0.28660 -0.27345 -0.27086 -0.26471 -0.26143 -0.25153 -0.24849 -0.20251 -0.19952 0.05240 0.06393 0.07050 0.08807 0.09020 0.10188 0.10809 0.11061 0.12047 0.12179 0.12530 0.13138 0.13446 0.14135 0.14143 0.14497 0.15203 0.15524 0.16016 0.16375 0.16721 0.16798 0.17208 0.17441 0.17702 0.17989 0.18395 0.18569 0.19821 0.20140 0.20456 0.20692 0.21401 0.21889 0.22553 0.22850 0.23926 0.24296 0.24517 0.24814 0.25213 0.25892 0.26880 0.27692 0.28431 0.28784 0.29559 0.30172 0.32154 0.32421 0.32934 0.34171 0.34389 0.35187 0.36365 0.36783 0.37563 0.37809 0.38158 0.39782 0.40249 0.41154 0.41482 0.41730 0.42759 0.43330 0.47084 0.47293 0.47918 0.48675 0.50111 0.50999 0.51690 0.52606 0.54033 0.54640 0.57019 0.57420 0.59437 0.60565 0.64097 0.65631 0.66971 0.75347 0.76286 0.79153 0.83750 0.85019 0.87413 0.90363 0.90929 0.94117 0.94366 0.94763 0.96069 0.97746 0.98770 0.99311 1.00791 1.03671 1.04380 1.05098 1.06331 1.07016 1.07637 1.08482 1.10104 1.10468 1.11784 1.11854 1.12979 1.14388 1.15275 1.17017 1.17487 1.18239 1.19531 1.21473 1.22647 1.22800 1.24362 1.24821 1.26060 1.30290 1.34140 1.36824 1.40423 1.42150 1.44262 1.50060 1.51725 1.82292 1.85231 22.44247 22.48232 22.56464 22.58558 22.61513 22.62198 22.62769 22.65187 22.66481 22.66885 22.68689 22.69335 22.70280 22.71400 41.59372 41.61538 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.262695 -0.267630 0.361107 0.391830 -0.475576 -0.511828 0.008607 -0.405507 -0.414905 -0.437682 -0.437378 -0.439704 -0.392930 -0.745446 -0.726524 -0.740395 0.224474 0.199503 0.225719 0.213911 0.189883 0.208116 0.189819 0.193411 0.217455 0.182589 0.229325 0.230908 0.185978 0.193695 0.210361 0.245396 0.192759 0.211141 0.213506 0.210705 0.228422 0.222608 0.217843 0.215561 0.224301 0.219268 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C C C C C C C -0.262695 -0.267630 0.361107 0.391830 -0.051600 -0.072197 0.198489 -0.007573 -0.004038 -0.025768 -0.020493 -0.035648 0.045226 -0.110095 -0.057651 -0.081266 0.00000 3.41685496e-01 -6.62254343e-01 2.94550868e-01 1.85291410e+02 -1.09354870e+00 1.41739777e+02 1.35976585e+00 -1.04624926e+00 1.30713219e+02 -19.2902 -10.2699 -0.0010 -0.0009 0.0003 18.4059 45.2754 55.6939 75.0675 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 44.6549 55.2621 74.9438 95.5965 111.7371 164.0998 173.5720 188.9044 213.1781 219.2571 237.6917 240.8732 257.1772 288.7482 295.1561 300.8350 321.7034 374.3496 382.7603 404.7020 427.7119 445.8623 469.4366 480.7889 502.0818 516.5977 575.9197 631.1087 676.7123 724.8704 755.6760 767.2783 771.1110 784.6776 841.5516 897.8514 902.6902 910.3628 923.4682 931.7956 933.3069 953.0433 961.2684 978.7663 1001.2792 1010.8156 1022.2605 1033.3051 1049.8418 1054.3975 1063.1808 1072.6805 1088.0454 1094.4186 1147.3761 1152.6311 1165.1966 1176.9838 1196.2750 1202.9081 1231.7399 1248.5212 1257.7532 1261.5372 1275.6209 1283.4063 1299.7668 1304.8296 1312.5183 1324.3365 1331.8648 1340.6590 1342.4310 1349.4232 1352.4419 1364.8260 1369.0972 1383.2295 1386.5416 1392.6781 1445.9804 1452.7214 1454.1439 1462.2955 1466.7738 1468.0902 1474.1326 1475.2803 1476.5717 1479.8444 1481.4272 1484.8806 1487.3142 1491.3646 2933.2750 2938.3867 2944.9201 2962.5965 2964.6711 2973.8713 2977.6515 2979.9600 2981.9343 2984.3702 2992.2532 3004.3542 3011.0011 3031.0819 3040.4462 3042.2926 3049.6065 3060.8517 3062.7442 3064.6997 3066.0856 3070.3798 3073.1101 3074.1351 3076.2403 3079.8260 3.1676 3.4555 2.1782 2.0444 2.7570 2.6757 2.1553 1.8050 1.1069 1.2112 2.5827 3.3107 1.8315 1.9638 2.3998 2.7533 2.1053 2.6829 2.2418 2.1276 2.0564 3.0028 3.2165 3.1817 3.3776 4.0306 2.7633 3.6830 4.2177 2.7027 1.3253 2.2395 1.5318 1.2790 2.2545 1.9270 2.5079 2.0886 1.7960 1.6308 1.7507 4.5276 1.4802 2.5613 1.5724 1.8776 1.6383 2.4437 2.3416 2.8601 1.9708 2.2084 1.3429 2.5392 1.6765 2.3685 2.2527 1.8866 2.3034 1.8993 1.1692 1.4130 1.3335 1.4268 1.5422 1.1954 1.3953 1.2602 1.3622 1.5072 1.3410 1.4988 1.7104 1.3995 1.5318 1.5490 1.3294 1.2263 1.2193 1.2044 1.0845 1.0879 1.0838 1.0658 1.0818 1.0733 1.0724 1.0571 1.0570 1.0693 1.0528 1.0476 1.0520 1.0681 1.0684 1.0829 1.0681 1.0598 1.0363 1.0586 1.0394 1.0529 1.0592 1.0451 1.0620 1.0635 1.0991 1.1002 1.1002 1.0955 1.1010 1.0992 1.0946 1.0992 1.0959 1.0975 1.1014 1.0992 1.0988 1.1001 0.0037 0.0062 0.0072 0.0110 0.0203 0.0425 0.0383 0.0380 0.0296 0.0343 0.0860 0.1132 0.0714 0.0965 0.1232 0.1468 0.1284 0.2215 0.1935 0.2053 0.2216 0.3517 0.4176 0.4333 0.5017 0.6338 0.5400 0.8643 1.1380 0.8367 0.4459 0.7768 0.5367 0.4640 0.9407 0.9153 1.2040 1.0198 0.9024 0.8343 0.8985 2.4230 0.8059 1.4457 0.9288 1.1303 1.0087 1.5373 1.5206 1.8734 1.3125 1.4971 0.9367 1.7919 1.3004 1.8540 1.8020 1.5399 1.9421 1.6192 1.0451 1.2978 1.2429 1.3378 1.4785 1.1601 1.3888 1.2642 1.3826 1.5574 1.4015 1.5872 1.8160 1.5015 1.6508 1.7000 1.4682 1.3824 1.3811 1.3764 1.3359 1.3527 1.3503 1.3427 1.3713 1.3629 1.3731 1.3555 1.3578 1.3798 1.3613 1.3610 1.3711 1.3997 5.4160 5.5085 5.4576 5.4803 5.3665 5.5162 5.4299 5.5090 5.5494 5.4841 5.6022 5.6557 5.8709 5.9554 5.9925 5.9742 6.0330 6.0673 6.0494 6.0826 6.0701 6.0961 6.1286 6.1201 6.1263 6.1481 0.1266 0.1405 0.1698 0.1027 0.0720 1.0284 0.8581 0.5619 0.2767 0.1088 2.3452 2.8636 1.0066 1.9560 1.5681 4.7545 0.3756 0.4771 1.6838 1.5987 3.1413 0.8633 10.4439 6.0311 1.0828 2.3673 5.8427 1.1489 2.9387 1.6605 4.6235 10.0776 1.3638 13.0413 38.8193 3.3970 17.0080 1.0743 2.0555 3.0245 13.7717 18.8387 8.3385 3.2406 12.6876 55.3119 17.8832 28.6836 21.4974 101.3736 59.2965 1.9000 1.9907 15.3432 8.4429 11.1992 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