Gaussian 09 GINC-KIMIK2063 CBGUSER 000295619 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 296.1895999999998 0 1 AuxInfo=1/0/N:13,23,15,21,19,11,12,9,20,16,22,14,10,8,7,18,17,6,2,4,1,3,5/CRV:4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,22.1/rA:43OOO1O1OCCC3CC3CCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s8;s6;s10;s12;s14s15;s1s3s6;s2s4s7;s14;s16;s19;s5s20s21;s5;s7;s9;s9;s11;s11;s12;s12;s13;s13;s13;s15;s15;s19;s20;s21;s1;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24394.inp" -scrdir="/scratch/" chk=000295619.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 000295619 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 19 19 20 20 21 21 23 23 23 17 39 18 40 17 18 22 23 7 8 13 17 9 18 24 10 12 11 25 26 11 14 27 28 15 29 30 31 32 33 16 19 16 34 35 20 21 36 22 37 22 38 41 42 43 1.3777 0.9959 1.3837 0.9927 1.2083 1.2059 1.376 1.4482 1.5576 1.5182 1.536 1.5427 1.5354 1.5151 1.1279 1.3518 1.5076 1.5296 1.1064 1.113 1.5031 1.4764 1.1173 1.1088 1.5349 1.1109 1.1117 1.0985 1.0999 1.0987 1.4211 1.4004 1.502 1.1126 1.1079 1.3916 1.3983 1.0912 1.4093 1.0871 1.3994 1.0834 1.0937 1.0936 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 22 7 7 7 8 8 13 6 6 6 9 9 18 6 6 10 7 7 7 11 11 25 8 8 11 9 9 9 10 10 27 8 8 8 15 15 29 6 6 6 31 31 32 10 10 16 12 12 12 16 16 34 14 14 15 1 1 3 2 2 4 14 14 21 16 16 22 19 19 22 5 5 20 5 5 5 41 41 42 1 2 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 39 40 23 8 13 17 13 17 17 9 18 24 18 24 24 10 12 12 11 25 26 25 26 26 11 14 14 10 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 16 19 19 16 34 35 34 35 35 15 20 20 3 6 6 4 7 7 21 36 36 22 37 37 22 38 38 20 21 21 41 42 43 42 43 43 112.3185 113.0085 117.9416 113.2547 109.7022 109.7675 111.4265 105.9511 106.4472 111.3539 111.1744 108.1341 109.8907 108.5626 107.5986 123.6603 116.1201 120.219 111.4075 110.4604 108.3356 110.3471 110.1598 105.9682 122.6092 120.3284 117.0618 112.3977 109.6202 109.3598 108.2741 110.5846 106.4194 111.4859 108.8946 111.3613 109.9332 108.9035 106.1194 112.124 112.0134 111.0319 107.0647 107.6828 106.6333 118.7569 122.3273 118.9106 111.2274 109.961 109.7133 108.7886 111.4012 105.5897 118.9821 120.585 120.4302 118.7889 112.6587 128.5524 118.9026 108.5118 132.5662 121.4723 120.1942 118.3312 118.8286 121.9151 119.2548 118.36 119.8886 121.7509 112.5894 125.5986 121.8115 110.3134 110.3267 101.7714 111.9749 110.9971 111.0144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 40 40 23 23 22 22 22 8 8 8 13 13 13 17 17 17 7 7 13 13 17 17 7 7 7 8 8 8 17 17 17 7 7 8 8 13 13 6 6 6 18 18 18 24 24 24 6 6 9 9 24 24 6 6 12 12 6 6 6 10 10 10 7 7 7 25 25 25 26 26 26 8 8 8 14 14 14 8 8 11 11 8 8 8 29 29 29 30 30 30 10 10 19 19 10 10 16 16 12 12 34 34 35 35 14 14 15 15 14 14 36 36 16 16 37 37 19 19 38 38 1 1 2 2 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 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 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 17 17 18 18 22 22 23 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 3 6 4 7 20 21 41 42 43 9 18 24 9 18 24 9 18 24 10 12 10 12 10 12 31 32 33 31 32 33 31 32 33 1 3 1 3 1 3 11 25 26 11 25 26 11 25 26 2 4 2 4 2 4 11 14 11 14 15 29 30 15 29 30 10 27 28 10 27 28 10 27 28 9 27 28 9 27 28 16 19 16 19 16 34 35 16 34 35 16 34 35 15 20 15 20 21 36 21 36 14 20 14 20 14 20 22 37 22 37 22 38 22 38 5 21 5 21 5 20 5 20 -0.8792 179.214 -0.4614 -179.0589 -179.4028 0.3483 62.0726 -62.1661 179.9404 36.8541 -86.0477 156.0447 162.0391 39.1373 -78.7704 -81.3287 155.7695 37.8619 -7.7472 171.9602 -131.9985 47.7089 112.6292 -67.6634 41.4985 161.8996 -79.0063 167.7288 -71.8701 47.224 -77.2049 43.1962 162.2903 13.8992 -165.9964 -108.7206 71.3839 132.5598 -47.3358 -57.9566 179.0261 63.3693 65.678 -57.3393 -172.9961 -176.8914 60.0913 -55.5655 -100.4964 81.1708 135.7642 -42.5686 17.7349 -160.5979 -1.4412 178.2696 178.8628 -1.4264 147.0852 -91.4497 25.2278 -33.1966 88.2685 -155.054 48.4763 -71.9857 171.6977 171.5584 51.0964 -65.2202 -71.7807 167.7573 51.4407 -19.1816 102.0541 -141.7143 161.0987 -77.6655 38.566 19.9149 -159.2493 -160.3587 20.4772 48.7621 -71.8139 172.4732 -72.0977 167.3263 51.6134 172.0306 51.4546 -64.2584 -0.7312 178.6728 178.462 -2.1341 -179.2102 1.3477 1.6268 -177.8153 -33.214 147.3812 88.0504 -91.3545 -155.9586 24.6365 1.194 -179.2588 -179.4107 0.1365 -0.1923 -179.9321 179.2599 -0.4799 -179.9524 0.2858 0.4882 -179.2736 179.4802 -0.7903 -0.785 178.9445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 13847 LenP2D= 44205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.70D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00245 0.00318 0.00600 0.00699 0.00846 0.00977 0.01055 0.01138 0.01290 0.01469 0.01572 0.01740 0.01894 0.01981 0.02001 0.02025 0.02063 0.02085 0.02094 0.02104 0.02121 0.02970 0.03658 0.03712 0.04103 0.04264 0.04342 0.04373 0.04815 0.04930 0.05429 0.05484 0.05534 0.05598 0.05818 0.05952 0.06049 0.06423 0.08299 0.08345 0.08858 0.09064 0.09213 0.09300 0.09498 0.09944 0.10591 0.11327 0.11816 0.13187 0.14717 0.15886 0.15976 0.15999 0.16000 0.16003 0.16003 0.16016 0.16024 0.16086 0.16478 0.16730 0.18203 0.19047 0.20271 0.22254 0.22526 0.23062 0.23536 0.23935 0.24664 0.24876 0.25172 0.25354 0.25910 0.26116 0.26434 0.27681 0.27928 0.28606 0.28970 0.29788 0.30327 0.30678 0.30921 0.31312 0.31630 0.31725 0.32045 0.32303 0.32435 0.32522 0.32683 0.32806 0.32832 0.32992 0.33504 0.33753 0.33887 0.33934 0.33996 0.34384 0.34394 0.34712 0.34881 0.35333 0.35642 0.38764 0.39566 0.41206 0.44157 0.44981 0.45219 0.46715 0.47426 0.48512 0.48897 0.49683 0.50089 0.51513 0.89849 1.01590 RFO step: Lambda=-3.77098842D-08. 1 2 0.00025730 0.00000008 0.00000011 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 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 2.65295 1.88260 2.66005 1.88392 2.36687 2.36586 2.65431 2.76693 2.97669 2.92889 2.95061 2.92513 2.93222 2.87796 2.08337 2.60064 2.88914 2.90468 2.09117 2.08368 2.87215 2.80888 2.09374 2.09257 2.91494 2.09967 2.08716 2.08833 2.07851 2.08453 2.70729 2.67931 2.86864 2.09942 2.08848 2.65227 2.66907 2.06842 2.68005 2.06959 2.67433 2.06718 2.09308 2.09317 2.07860 1.89083 1.90000 2.04921 1.97487 1.92352 1.93106 1.92643 1.84423 1.85884 1.95789 1.94410 1.88218 1.91842 1.90322 1.85434 2.15339 2.03916 2.08900 1.96339 1.91236 1.86915 1.92128 1.92072 1.87420 2.14079 2.09091 2.04957 1.97255 1.91748 1.90051 1.89630 1.91161 1.86218 1.94569 1.90545 1.92987 1.91226 1.90527 1.86343 1.92617 1.93474 1.91928 1.88454 1.89922 1.89907 2.09482 2.12837 2.05999 1.93891 1.89513 1.92779 1.90030 1.93411 1.86551 2.05338 2.10113 2.12800 2.10115 1.99695 2.18468 2.11052 1.93490 2.23745 2.12839 2.09174 2.06290 2.10544 2.11004 2.06769 2.07849 2.08687 2.11782 2.01214 2.17815 2.09290 1.94370 1.94325 1.83568 1.91111 1.91435 1.91441 -0.01374 3.09875 -0.01017 -3.12700 3.14158 0.00080 1.06998 -1.06845 -3.14075 0.61536 -1.54351 2.71139 2.78167 0.62279 -1.40549 -1.45031 2.67400 0.64572 -0.12470 2.95514 -2.28942 0.79042 1.99074 -1.21261 0.87018 2.95724 -1.22524 3.06420 -1.13193 0.96878 -1.22519 0.86186 2.96257 0.38933 -2.78297 -1.75428 1.35660 2.47983 -0.69247 -0.97581 -3.11896 1.13663 1.19736 -0.94579 -2.97338 -3.05956 1.08048 -0.94711 -1.93640 1.23223 2.16567 -0.94889 0.10885 -3.00571 -0.03248 3.04093 -3.11064 -0.03722 2.62938 -1.53868 0.50646 -0.57157 1.54355 -2.69450 0.81229 -1.30879 2.94079 2.95042 0.82934 -1.20427 -1.27036 2.89175 0.85814 -0.31415 1.81883 -2.43640 2.89410 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0.00002 -0.00009 0.00009 0.00002 -0.00021 -0.00005 0.00010 0.00012 0.00004 0.00000 0.00005 0.00005 -0.00005 -0.00007 0.00002 -0.00003 0.00011 -0.00009 -0.00005 0.00002 0.00006 0.00004 0.00000 -0.00006 0.00000 0.00004 -0.00004 -0.00002 0.00002 0.00004 0.00003 -0.00005 -0.00003 0.00007 -0.00003 0.00000 -0.00006 -0.00005 0.00007 -0.00006 -0.00003 -0.00002 0.00008 -0.00001 0.00004 0.00003 -0.00001 -0.00002 -0.00001 0.00009 -0.00007 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 -0.00005 0.00002 0.00003 -0.00004 -0.00008 0.00013 0.00002 -0.00004 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00009 -0.00002 0.00009 0.00012 0.00019 0.00018 -0.00012 -0.00015 -0.00013 0.00011 0.00014 0.00006 0.00009 0.00012 0.00004 -0.00002 0.00000 -0.00008 -0.00005 -0.00024 0.00014 -0.00006 -0.00001 -0.00021 -0.00013 -0.00009 -0.00007 -0.00019 -0.00015 -0.00012 0.00002 0.00006 0.00008 0.00019 0.00009 0.00012 0.00001 -0.00007 -0.00018 -0.00010 -0.00013 -0.00009 -0.00007 -0.00010 -0.00007 -0.00012 -0.00015 -0.00011 -0.00080 -0.00076 -0.00080 -0.00077 -0.00070 -0.00067 -0.00001 -0.00007 0.00018 0.00013 0.00009 0.00004 0.00010 -0.00010 -0.00015 -0.00009 0.00002 -0.00002 -0.00003 0.00004 -0.00001 -0.00001 -0.00002 -0.00006 -0.00007 0.00001 0.00004 0.00001 0.00006 0.00009 0.00006 -0.00001 -0.00005 -0.00006 -0.00010 -0.00005 -0.00010 -0.00010 -0.00001 -0.00006 -0.00006 -0.00003 -0.00008 -0.00008 -0.00015 -0.00014 -0.00010 -0.00010 0.00012 0.00006 0.00007 0.00002 0.00019 0.00019 0.00030 0.00029 0.00028 0.00028 0.00005 0.00001 0.00005 0.00001 0.00000 0.00001 0.00005 0.00006 0.00003 0.00003 0.00006 0.00007 -0.00005 -0.00006 -0.00006 -0.00007 2.65293 1.88260 2.66021 1.88392 2.36690 2.36583 2.65434 2.76694 2.97650 2.92886 2.95073 2.92515 2.93225 2.87786 2.08336 2.60065 2.88919 2.90468 2.09117 2.08369 2.87217 2.80885 2.09376 2.09256 2.91494 2.09967 2.08713 2.08831 2.07848 2.08453 2.70725 2.67933 2.86864 2.09942 2.08848 2.65231 2.66905 2.06843 2.68002 2.06958 2.67437 2.06716 2.09307 2.09315 2.07860 1.89085 1.89991 2.04930 1.97489 1.92330 1.93101 1.92653 1.84435 1.85887 1.95789 1.94415 1.88223 1.91837 1.90315 1.85436 2.15337 2.03927 2.08891 1.96334 1.91237 1.86921 1.92132 1.92072 1.87414 2.14079 2.09095 2.04953 1.97253 1.91750 1.90055 1.89634 1.91157 1.86216 1.94576 1.90542 1.92988 1.91221 1.90522 1.86350 1.92611 1.93472 1.91926 1.88461 1.89921 1.89911 2.09485 2.12836 2.05996 1.93891 1.89522 1.92772 1.90029 1.93411 1.86550 2.05340 2.10115 2.12797 2.10110 1.99697 2.18471 2.11048 1.93481 2.23758 2.12841 2.09170 2.06292 2.10544 2.11002 2.06772 2.07848 2.08685 2.11784 2.01212 2.17817 2.09290 1.94370 1.94326 1.83568 1.91112 1.91434 1.91439 -0.01366 3.09874 -0.01008 -3.12688 -3.14142 0.00098 1.06986 -1.06860 -3.14088 0.61547 -1.54338 2.71145 2.78176 0.62291 -1.40545 -1.45033 2.67401 0.64564 -0.12475 2.95489 -2.28928 0.79037 1.99073 -1.21282 0.87005 2.95715 -1.22530 3.06402 -1.13208 0.96866 -1.22517 0.86192 2.96266 0.38953 -2.78288 -1.75416 1.35662 2.47976 -0.69265 -0.97591 -3.11909 1.13654 1.19729 -0.94589 -2.97344 -3.05968 1.08033 -0.94722 -1.93719 1.23146 2.16487 -0.94966 0.10815 -3.00638 -0.03250 3.04087 -3.11046 -0.03710 2.62947 -1.53865 0.50655 -0.57167 1.54340 -2.69458 0.81231 -1.30881 2.94076 2.95045 0.82934 -1.20428 -1.27038 2.89169 0.85807 -0.31414 1.81887 -2.43639 2.89416 -1.25602 0.77191 0.32793 -2.81830 -2.87838 0.25858 0.88584 -1.20348 3.03939 -1.22527 2.96860 0.92828 3.02299 0.93368 -1.10664 0.04180 -3.13826 -3.09533 0.00779 3.13723 0.01533 -0.00891 -3.13081 -0.64213 2.53857 1.44416 -1.65833 -2.79202 0.38868 -0.00224 -3.13886 3.09920 -0.03742 0.00434 -3.13213 3.12655 -0.00992 3.13983 -0.00253 -0.00662 3.13421 -3.14091 0.00152 -0.00454 3.13790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000009 0.001373 0.000257 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.817587e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 19 19 20 20 21 21 23 23 23 17 39 18 40 17 18 22 23 7 8 13 17 9 18 24 10 12 11 25 26 11 14 27 28 15 29 30 31 32 33 16 19 16 34 35 20 21 36 22 37 22 38 41 42 43 1.4039 0.9962 1.4076 0.9969 1.2525 1.252 1.4046 1.4642 1.5752 1.5499 1.5614 1.5479 1.5517 1.523 1.1025 1.3762 1.5289 1.5371 1.1066 1.1026 1.5199 1.4864 1.108 1.1073 1.5425 1.1111 1.1045 1.1051 1.0999 1.1031 1.4326 1.4178 1.518 1.111 1.1052 1.4035 1.4124 1.0946 1.4182 1.0952 1.4152 1.0939 1.1076 1.1077 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 18 22 7 7 7 8 8 13 6 6 6 9 9 18 6 6 10 7 7 7 11 11 25 8 8 11 9 9 9 10 10 27 8 8 8 15 15 29 6 6 6 31 31 32 10 10 16 12 12 12 16 16 34 14 14 15 1 1 3 2 2 4 14 14 21 16 16 22 19 19 22 5 5 20 5 5 5 41 41 42 1 2 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 39 40 23 8 13 17 13 17 17 9 18 24 18 24 24 10 12 12 11 25 26 25 26 26 11 14 14 10 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 16 19 19 16 34 35 34 35 35 15 20 20 3 6 6 4 7 7 21 36 36 22 37 37 22 38 38 20 21 21 41 42 43 42 43 43 108.3368 108.8619 117.4112 113.1519 110.2094 110.6414 110.3763 105.6667 106.5035 112.1789 111.3889 107.8407 109.9172 109.0463 106.246 123.3803 116.8351 119.691 112.4937 109.5699 107.0944 110.0812 110.0491 107.384 122.6585 119.8003 117.4317 113.0189 109.8634 108.8909 108.6501 109.5273 106.6952 111.4799 109.1745 110.5736 109.5647 109.1637 106.7669 110.3612 110.8527 109.9664 107.9759 108.8175 108.8088 120.0243 121.9467 118.0285 111.0916 108.583 110.454 108.8789 110.8161 106.8858 117.6501 120.386 121.9257 120.3871 114.4167 125.1729 120.9242 110.8614 128.1965 121.9476 119.8478 118.1953 120.6331 120.8965 118.4698 119.0887 119.5687 121.3419 115.2871 124.7987 119.9142 111.366 111.3401 105.177 109.4984 109.6839 109.6878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 40 40 23 23 22 22 22 8 8 8 13 13 13 17 17 17 7 7 13 13 17 17 7 7 7 8 8 8 17 17 17 7 7 8 8 13 13 6 6 6 18 18 18 24 24 24 6 6 9 9 24 24 6 6 12 12 6 6 6 10 10 10 7 7 7 25 25 25 26 26 26 8 8 8 14 14 14 8 8 11 11 8 8 8 29 29 29 30 30 30 10 10 19 19 10 10 16 16 12 12 34 34 35 35 14 14 15 15 14 14 36 36 16 16 37 37 19 19 38 1 1 2 2 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 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 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 17 17 18 18 22 22 23 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 3 6 4 7 20 21 41 42 43 9 18 24 9 18 24 9 18 24 10 12 10 12 10 12 31 32 33 31 32 33 31 32 33 1 3 1 3 1 3 11 25 26 11 25 26 11 25 26 2 4 2 4 2 4 11 14 11 14 15 29 30 15 29 30 10 27 28 10 27 28 10 27 28 9 27 28 9 27 28 16 19 16 19 16 34 35 16 34 35 16 34 35 15 20 15 20 21 36 21 36 14 20 14 20 14 20 22 37 22 37 22 38 22 38 5 21 5 21 5 20 5 -0.7874 177.5453 -0.5828 -179.1639 -180.0007 0.0459 61.3054 -61.2176 -179.9516 35.2576 -88.4368 155.3512 159.3778 35.6835 -80.5285 -83.0966 153.2091 36.9971 -7.1448 169.3169 -131.1738 45.2879 114.0611 -69.4773 49.8578 169.4371 -70.2008 175.5659 -64.8548 55.5073 -70.1984 49.3809 169.7429 22.3071 -159.4524 -100.5129 77.7276 142.0838 -39.6758 -55.9098 -178.7032 65.1244 68.6038 -54.1896 -170.362 -175.2998 61.9068 -54.2656 -110.9475 70.6014 124.0837 -54.3675 6.2367 -172.2145 -1.861 174.2327 -178.2264 -2.1327 150.6526 -88.16 29.0178 -32.7484 88.439 -154.3833 46.5408 -74.9879 168.4947 169.0465 47.5179 -68.9996 -72.7862 165.6852 49.1678 -17.9994 104.211 -139.5954 165.8196 -71.97 44.2236 18.7893 -161.474 -164.9157 14.821 50.7575 -68.9487 174.1498 -70.2022 170.0915 53.1901 173.2065 53.5002 -63.4012 2.4034 -179.8013 -177.3435 0.4517 179.7432 0.8747 -0.515 -179.3836 -36.8024 145.4385 82.7273 -95.0318 -159.9871 22.2538 -0.1307 -179.8437 177.5682 -2.1448 0.2483 -179.4586 179.1348 -0.572 179.8975 -0.1467 -0.3827 179.5731 -179.9582 0.0904 -0.2567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1895999999998 AuxInfo=1/0/N:13,23,15,21,19,11,12,9,20,16,22,14,10,8,7,18,17,6,2,4,1,3,5/CRV:4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,22.1/rA:43OOO1O1OCCC3CC3CCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s8;s6;s10;s12;s14s15;s1s3s6;s2s4s7;s14;s16;s19;s5s20s21;s5;s7;s9;s9;s11;s11;s12;s12;s13;s13;s13;s15;s15;s19;s20;s21;s1;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.542399 0.000000 2.227446 5.311430 0.000000 5.106321 2.232000 5.767985 0.000000 9.111477 10.190034 8.708176 8.368453 0.000000 2.432176 3.295605 2.482567 3.297594 7.897636 0.000000 2.628293 2.354029 3.700767 2.494275 8.537719 1.557578 0.000000 3.337938 4.404937 3.082697 3.610173 6.384216 1.518185 2.568693 0.000000 2.933886 3.557476 4.413215 3.020823 7.918542 2.554454 1.535424 2.859285 0.000000 3.976668 4.803181 4.237806 3.486729 5.638349 2.531242 2.903646 1.351779 2.520132 0.000000 4.007201 4.362861 4.974590 2.997814 6.510195 3.003442 2.532151 2.505280 1.529629 1.503066 0.000000 4.217424 5.533282 3.105616 4.808991 6.009252 2.567686 3.941920 1.507588 4.350437 2.480227 3.889482 0.000000 3.551335 3.089606 2.938121 3.493268 8.639717 1.536036 2.529550 2.523505 3.874432 3.669354 4.254334 2.965849 0.000000 5.249143 6.156460 5.241799 4.568059 4.164425 3.882783 4.374894 2.454060 3.853685 1.476355 2.541251 2.856372 4.851920 0.000000 4.997586 6.873957 3.992160 5.901440 4.827333 3.829399 5.048142 2.514726 5.051107 2.859280 4.318668 1.534900 4.476566 2.518773 0.000000 5.667767 7.070595 5.148752 5.671526 3.606103 4.383030 5.257475 2.874132 4.935876 2.493567 3.817369 2.506304 5.184221 1.421103 1.502045 0.000000 1.377732 4.346798 1.208296 4.749296 8.489888 1.542654 2.535963 2.443754 3.238472 3.463201 3.946867 3.049054 2.465967 4.681841 4.048103 4.912501 0.000000 4.106319 1.383727 4.898234 1.205887 8.859636 2.535023 1.515088 3.314044 2.497191 3.496610 3.032250 4.583527 2.792197 4.822240 5.792844 5.822153 3.839678 0.000000 6.350838 6.807311 6.585866 4.925028 3.704686 5.028525 5.209915 3.714740 4.454158 2.520298 2.947333 4.214033 5.983166 1.400390 3.799375 2.429986 5.931538 5.429650 0.000000 6.996443 8.375824 6.414106 6.829363 2.317118 5.770650 6.615151 4.258956 6.198003 3.777985 4.961537 3.743136 6.504949 2.443088 2.512007 1.391628 6.265472 7.103503 2.806697 0.000000 7.575784 8.157847 7.634776 6.221528 2.468473 6.286990 6.585058 4.878914 5.828011 3.805216 4.331664 5.064940 7.168874 2.441495 4.319956 2.818117 7.108858 6.788147 1.398276 2.454272 0.000000 7.832557 8.840317 7.539801 7.047672 1.375975 6.576784 7.167739 5.073822 6.555347 4.270300 5.148194 4.855035 7.373791 2.794380 3.797265 2.411213 7.228627 7.503140 2.402594 1.409259 1.399402 0.000000 10.162630 10.958958 9.951442 8.991044 1.448232 8.938632 9.401240 7.452504 8.661674 6.545709 7.187302 7.248464 9.712246 5.087475 6.159304 4.826723 9.628140 9.605889 4.268142 3.660297 2.872670 2.420363 0.000000 2.311608 2.336513 3.712114 3.299157 9.572262 2.189007 1.127891 3.480998 2.175377 3.939260 3.496899 4.735945 2.919621 5.414766 5.868703 6.226131 2.589610 2.144986 6.274497 7.599982 7.648394 8.207067 10.457970 0.000000 3.659120 3.601334 5.375592 3.165805 8.641276 3.518956 2.183908 3.927760 1.106444 3.470588 2.177368 5.430242 4.688613 4.696605 6.120238 5.888390 4.178124 2.729938 5.053614 7.087095 6.413413 7.292657 9.252604 2.513285 0.000000 2.289238 4.359102 4.026514 4.096557 8.046960 2.803988 2.161341 3.099047 1.112969 2.880048 2.179888 4.454736 4.270531 4.114810 4.982305 5.012426 2.927238 3.449437 4.830776 6.261235 6.126776 6.720712 8.858272 2.453585 1.772136 0.000000 4.877375 4.132589 5.772045 2.337111 6.686382 3.529758 2.880606 3.097256 2.176204 2.135591 1.117300 4.418797 4.494431 2.938400 4.952710 4.304962 4.728916 2.785933 3.003497 5.345233 4.363176 5.348753 7.222548 3.887248 2.460565 3.095954 0.000000 4.531091 5.355207 5.643978 3.975281 6.227979 3.959153 3.483863 3.331882 2.166509 2.158853 1.108825 4.581688 5.299376 2.692392 4.679720 3.969483 4.664907 4.060291 2.758316 4.927267 4.018733 4.926303 6.787896 4.318409 2.543230 2.454656 1.782761 0.000000 5.086859 5.556876 3.914053 4.702099 6.037559 3.076529 4.369954 2.142773 4.934776 2.980852 4.357880 1.110860 3.008514 3.197265 2.180027 2.862020 3.854255 4.661749 4.392688 3.918560 5.157076 4.943891 7.233978 5.223810 5.950924 5.239596 4.632522 5.137708 0.000000 3.954148 5.706358 2.330782 5.402915 6.919012 2.652885 4.188563 2.174788 4.803298 3.369347 4.651999 1.111716 2.817403 3.900404 2.167365 3.454218 2.663458 4.966944 5.282590 4.617208 6.124911 5.829403 8.215849 4.760841 5.890086 4.761234 5.258872 5.366121 1.776422 0.000000 3.689533 2.546169 3.383032 3.653842 9.691393 2.199361 2.659989 3.480728 4.170758 4.527291 4.841262 4.045539 1.098540 5.810252 5.541259 6.238568 2.872853 2.761578 6.877067 7.574934 8.118871 8.405288 10.729051 2.665989 4.800443 4.579235 5.016808 5.893036 4.094435 3.801176 0.000000 3.868474 4.128675 2.573965 4.542534 8.719327 2.199025 3.485759 2.899103 4.731306 4.202017 5.034990 2.791017 1.099902 5.210407 4.273168 5.246216 2.591855 3.889686 6.454465 6.505179 7.527162 7.530453 9.894384 3.784515 5.627439 4.957237 5.376552 6.019250 2.815991 2.289015 1.767971 0.000000 4.487496 3.103030 3.911749 3.028321 8.303824 2.185832 2.942386 2.693580 4.185035 3.643177 4.264284 3.064226 1.098690 4.670544 4.559702 5.061453 3.425580 2.691823 5.669380 6.300715 6.806603 7.061528 9.307386 3.561109 4.940447 4.789705 4.257692 5.348147 2.741624 3.204249 1.774015 1.763160 0.000000 4.585199 7.207818 3.675225 6.418567 5.260997 3.995318 5.170232 2.869063 5.035211 3.194588 4.488912 2.181713 4.856357 3.010499 1.112632 2.137901 3.823233 6.156853 4.269299 3.031432 4.801986 4.281705 6.588327 5.857718 6.102656 4.722129 5.313399 4.704928 3.094384 2.450355 5.843467 4.628725 5.159729 0.000000 5.884521 7.691545 4.557764 6.752638 4.834370 4.685448 6.008736 3.465881 6.125746 3.904516 5.387169 2.175003 5.077805 3.418350 1.107920 2.167512 4.836895 6.676745 4.569199 2.659300 4.842169 4.047563 6.242868 6.802080 7.200161 6.063124 5.949340 5.754495 2.461218 2.527556 6.150068 4.678934 5.100709 1.768618 0.000000 6.439293 6.435862 6.977569 4.453022 4.600495 5.151773 5.006331 4.055606 4.124393 2.755663 2.614096 4.850943 6.132163 2.165390 4.680989 3.425144 6.167104 5.064636 1.091210 3.897732 2.143390 3.386043 4.924177 6.053212 4.510164 4.648070 2.391451 2.341154 5.009743 5.900358 6.908695 6.763738 5.787270 5.109445 5.526529 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4.782293 2.959104 5.440847 5.939436 6.293501 2.610795 2.115247 6.295024 7.673513 7.688163 8.291510 10.535219 0.000000 3.794354 3.473873 5.509566 3.231546 8.762614 3.548370 2.186896 3.963315 1.106598 3.492665 2.180651 5.491608 4.725573 4.735287 6.207916 5.973842 4.258691 2.710989 5.063860 7.174549 6.448175 7.385469 9.318714 2.521466 0.000000 2.340547 4.323489 4.203760 4.118756 8.261525 2.836906 2.151583 3.142246 1.102636 2.910210 2.177273 4.551805 4.326239 4.192320 5.120912 5.161891 3.012442 3.445370 4.875024 6.431056 6.216902 6.889509 9.017927 2.431371 1.780302 0.000000 4.938792 4.213148 5.885296 2.461883 6.694106 3.595244 2.941632 3.144748 2.178881 2.148167 1.107960 4.461839 4.569960 2.921206 4.971948 4.304516 4.801728 2.906018 2.967275 5.324543 4.328571 5.342563 7.189783 3.923178 2.441994 3.082486 0.000000 4.497214 5.382108 5.764923 4.067683 6.371179 3.985429 3.506122 3.347242 2.165870 2.159013 1.107338 4.617958 5.340415 2.736016 4.722176 4.042204 4.703121 4.134833 2.789481 5.013785 4.085539 5.039798 6.891885 4.314584 2.564287 2.433268 1.777272 0.000000 5.106141 5.776775 3.944088 4.533672 6.107896 3.105943 4.399972 2.165142 4.977833 3.015838 4.395690 1.111095 2.995518 3.210730 2.182146 2.855426 3.895454 4.694316 4.444014 3.915619 5.205414 4.982088 7.310973 5.236737 5.972200 5.305148 4.666344 5.172851 0.000000 3.973861 5.970682 2.400732 5.296047 7.022241 2.706971 4.254582 2.178094 4.879385 3.388349 4.695573 1.104480 2.862572 3.906855 2.172043 3.469585 2.730201 5.032912 5.312872 4.651493 6.166715 5.886836 8.314205 4.823007 5.960473 4.858704 5.304144 5.385996 1.778325 0.000000 3.791658 2.907571 3.196358 3.663385 9.794588 2.204522 2.735730 3.516235 4.257238 4.601595 4.940304 4.056678 1.105096 5.865447 5.566905 6.281208 2.815220 2.859340 6.967226 7.614827 8.203911 8.484984 10.823546 2.728432 4.884703 4.630356 5.168537 5.972714 4.086898 3.802341 0.000000 4.006268 4.422608 2.530655 4.366415 8.694164 2.206895 3.530482 2.848026 4.774891 4.167958 5.033601 2.711325 1.099898 5.139056 4.214559 5.171152 2.645306 3.902580 6.406970 6.426308 7.471967 7.476125 9.859819 3.864922 5.663995 5.019998 5.386006 6.002463 2.684697 2.261001 1.783608 0.000000 4.577662 3.245381 3.905756 2.759473 8.391489 2.197958 2.895379 2.760229 4.155131 3.691655 4.267671 3.169286 1.103087 4.707168 4.659301 5.120082 3.458288 2.597495 5.718027 6.349263 6.854538 7.124776 9.372335 3.498841 4.863111 4.776190 4.272227 5.351617 2.831229 3.339227 1.795671 1.791348 0.000000 4.571582 7.396931 3.893037 6.314994 5.390879 4.045746 5.226649 2.844380 5.104655 3.158990 4.494844 2.169293 4.891874 2.973413 1.110965 2.151743 3.931829 6.209602 4.237467 3.099437 4.806305 4.341965 6.697900 5.917271 6.176399 4.843004 5.289115 4.690899 3.086058 2.448268 5.854840 4.595835 5.243454 0.000000 5.902729 7.930137 4.718003 6.637571 4.939302 4.759443 6.086304 3.495745 6.218241 3.934583 5.440250 2.189121 5.116026 3.431464 1.105177 2.172139 4.945329 6.750941 4.600889 2.691951 4.884399 4.099005 6.355993 6.872588 7.283832 6.198639 5.973454 5.798861 2.482524 2.538369 6.168218 4.619866 5.222366 1.780150 0.000000 6.413714 6.510710 7.103750 4.513205 4.647844 5.203409 5.036044 4.098634 4.106475 2.766774 2.594084 4.901446 6.192383 2.180149 4.701994 3.442236 6.222928 5.154317 1.094560 3.903514 2.157275 3.420165 4.942620 6.051595 4.474127 4.625042 2.350882 2.322939 5.081310 5.934967 7.023555 6.737650 5.840783 5.061742 5.563108 0.000000 7.628548 9.333887 6.947405 7.588515 2.558796 6.489872 7.486757 4.976826 7.198077 4.705225 5.999330 4.146959 7.047766 3.460104 2.790807 2.178959 6.909003 7.998474 3.904084 1.095179 3.434379 2.166007 4.019756 8.424355 8.124455 7.258669 6.352641 6.021463 4.252450 4.856645 8.143015 6.782281 6.917323 3.280473 2.495050 4.998349 0.000000 8.464316 8.847201 8.834122 6.712614 2.794388 7.250327 7.367514 5.888994 6.500998 4.710416 4.975363 6.167938 8.107468 3.456161 5.449613 3.932963 8.163907 7.474728 2.171723 3.453244 1.093903 2.193139 2.591657 8.407302 6.922478 6.884582 4.790872 4.582175 6.215903 7.230814 9.062249 8.437964 7.688622 5.875454 5.963681 2.469425 4.347207 0.000000 0.996228 5.646887 2.354759 6.176010 9.749319 3.331712 3.726911 4.078306 3.967631 4.768195 4.927962 4.758445 4.376068 5.944849 5.412688 6.246791 1.960445 5.198751 7.081869 7.549527 8.268615 8.471067 10.816705 3.364762 4.696248 3.168048 5.881284 5.290810 5.690103 4.325314 4.438651 4.519391 5.357274 4.814667 6.206389 7.216468 8.015631 9.155455 0.000000 5.744044 0.996926 6.304713 2.376934 10.650765 4.253886 3.280742 5.242355 4.292408 5.510953 4.973484 6.341748 3.946138 6.742402 7.671573 7.724930 5.400470 1.970447 7.247784 8.945065 8.546891 9.318375 11.290641 3.338242 4.132378 5.173798 4.563190 5.939520 6.198972 6.614577 3.530473 4.986599 3.592793 8.080355 8.466107 6.798700 9.763489 9.066155 6.631626 0.000000 10.428165 10.744727 10.421091 8.514910 2.133626 9.030055 9.373656 7.574363 8.692451 6.614754 7.158910 7.448081 9.655796 5.208445 6.550350 5.133485 9.940525 9.383641 4.227287 4.094507 2.876485 2.775908 1.107612 10.448272 9.189064 9.085270 6.933081 6.886868 7.285223 8.472931 10.681701 9.810302 9.141348 7.113266 6.686721 4.733197 4.519473 2.384672 11.069273 10.878353 0.000000 10.132509 11.108474 10.336371 9.011005 2.133340 9.140674 9.452140 7.668025 8.557844 6.617163 7.072969 7.632215 10.009964 5.209599 6.534910 5.133182 9.841319 9.714261 4.225795 4.093687 2.874390 2.774912 1.107657 10.464199 9.051536 8.756253 7.063726 6.559321 7.731026 8.601683 11.027463 10.165785 9.670019 6.824370 6.766975 4.736894 4.516428 2.384876 10.680102 11.376575 1.809062 0.000000 11.185235 12.096140 11.049552 9.944068 2.048667 10.001795 10.510518 8.476372 9.807394 7.614722 8.310404 8.142727 10.673783 6.136468 6.984353 5.722117 10.711304 10.706305 5.366878 4.432990 3.962435 3.329165 1.099949 11.553336 10.396374 10.039504 8.272087 7.956711 8.081187 9.064764 11.740825 10.687719 10.274825 7.405097 6.936357 6.039265 4.486900 3.685495 11.704980 12.318121 1.804834 1.804914 0.000000 0.5006385 0.1455603 0.1275675 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= 259 259 259 259 259 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 13790 LenP2D= 43905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.72D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 258 258 258 259 259 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1072.19964095993 -1072.21355544856 -0.013914488623 -1072.51375054005 -0.300195091497 -1072.47281523116 0.040935308896 -1072.65693404764 -0.184118816484 -1072.67336398756 -0.016429939916 -1072.67400261703 -0.000638629469 -1072.67430814768 -0.000305530651 -1072.67431610105 -0.000007953372 -1072.67466630839 -0.000350207346 -1072.67467154007 -0.000005231674 -1072.67466944137 0.000002098697 -1072.67467225714 -0.000002815769 -1072.67467232819 -0.000000071047 -1072.67467233089 -0.000000002706 -1072.67467233103 -0.000000000135 -1072.67467233108 -0.000000000056 -1072.67467233113 -0.000000000042 -1072.67467233 18 1.068683880579e+03 -6.495602981553e+03 2.359658916173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.47234611e-02 5.63110798e-01 4.94799120e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009734005 0.011518300 0.025885146 0.030844740 -0.005161286 -0.001704272 -0.007594808 -0.062789584 -0.029783163 -0.057575234 0.041282139 -0.019368337 -0.011742433 -0.005949430 -0.002154597 0.009709437 -0.001832936 0.003464977 0.009013131 -0.000724858 0.012253190 0.006231635 -0.011741483 -0.004608744 -0.001230822 -0.000356597 0.011832624 -0.011594598 0.009634439 0.011358791 -0.001199436 0.014026956 0.001543622 0.000387332 -0.010207959 -0.008038848 0.002279433 -0.006586902 -0.015316892 0.009340299 -0.004314078 -0.005130381 0.002840469 -0.009468575 0.000147902 -0.003167348 -0.005890108 -0.004097738 0.005968894 0.045784792 0.016403939 0.044070559 -0.032710235 0.016184976 0.003167486 0.008379469 0.004803001 0.005620229 0.006400091 0.001513888 -0.002525180 0.003197566 0.000520962 -0.000145195 -0.010523208 -0.002275829 -0.005893814 -0.011885720 -0.003614656 -0.013657653 0.004949109 -0.008843527 0.000380856 0.001202127 -0.001467653 -0.000393788 0.003855801 -0.005543147 0.000133835 -0.003488356 0.004346807 0.000210195 -0.001415905 -0.001368293 -0.001676701 -0.000606940 -0.000649141 -0.002583310 0.004491075 0.000700648 0.003184071 0.000804142 0.002479694 -0.001599351 -0.002149100 0.000994256 -0.001797652 0.004149541 -0.001047291 0.002678656 0.000911408 -0.000615608 -0.000923935 0.001952352 0.000930406 0.001661902 0.001697354 0.000769257 -0.002410398 -0.003446952 -0.001339031 -0.004563230 0.005338262 0.001121687 -0.002212852 -0.001097823 -0.004815139 -0.004719993 0.001936967 -0.000939659 -0.001282443 0.008680508 -0.003089810 -0.001648478 0.005928719 0.007059930 -0.005318512 0.006226919 0.001496052 0.062789584 0.012860560 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1072.69316165860 -1072.69320938983 -0.000047731234 -1072.69320929862 0.000000091210 -1072.69320959048 -0.000000291855 -1072.69320976260 -0.000000172119 -1072.69320977434 -0.000000011742 -1072.69320977481 -0.000000000475 -1072.69320977485 -0.000000000038 -1072.69320977490 -0.000000000049 -1072.69320977 9 1.067561694968e+03 -6.444203029497e+03 2.334569612766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818254 -18.813301 -18.789468 -18.772292 -18.769241 -10.042034 -10.038912 -9.958956 -9.950647 -9.948863 -9.927345 -9.909324 -9.908195 -9.906791 -9.901790 -9.900892 -9.900458 -9.899137 -9.894474 -9.893971 -9.892430 -9.891608 -9.890837 -1.024388 -1.018410 -0.964479 -0.941874 -0.937623 -0.794355 -0.773651 -0.730056 -0.717516 -0.693568 -0.674251 -0.656282 -0.636063 -0.622207 -0.615241 -0.579132 -0.566263 -0.550968 -0.535083 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0.51086 0.22359 0.50796 0.23677 0.51243 0.26430 0.50939 0.26318 0.51107 0.22943 0.50981 0.25584 0.51045 0.23282 0.51002 0.24713 0.50881 0.26808 0.51383 0.25623 0.51902 0.23572 0.51241 0.22723 0.51599 0.24510 0.47118 0.14807 0.47350 0.15352 0.51173 0.26715 0.51184 0.26818 0.51315 0.24301 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.420021 -0.417245 -0.246381 -0.224247 -0.265128 0.054570 -0.193356 0.239374 -0.519306 0.139755 -0.541931 -0.554563 -0.758997 0.171564 -0.634976 0.418558 0.148328 0.116519 -0.389535 -0.596021 -0.408250 0.332921 -0.536376 0.269140 0.214395 0.265547 0.255266 0.223265 0.227430 0.259493 0.234356 0.256736 0.242851 0.223111 0.229937 0.245258 0.260364 0.238913 0.380751 0.372986 0.221119 0.219982 0.243842 0.00000 6.50355787e-03 6.98359304e-01 6.22393981e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0165 1.7751 1.5820 2.3778 -116.7676 -132.8547 -130.2224 -4.1721 -1.0202 -1.1423 9.8473 -6.2398 -3.6075 -4.1721 -1.0202 -1.1423 -103.6237 26.5969 9.2228 -11.9263 87.8997 12.4505 31.5520 -11.5799 15.5898 -37.5135 -7155.0404 -2013.1676 -788.9707 -291.7625 -56.0006 187.3694 -80.3197 71.0234 -79.0983 -1525.5147 -1412.1387 -402.7778 -145.5794 32.8089 -4.0314 0 -1072.6932098 6.593E-9 1.944E-5 7.3212376,-4.6391373,-2.6821003,-3.1018356,-0.7584752,-0.8492708 C01 [X(C18H20O5)] 0.0065036 0.6983593 0.622394 @ -0.000007281 -0.000011004 -0.000015506 0.000065672 0.000016848 0.000007626 0.000009080 -0.000031301 -0.000004043 0.000029129 -0.000000830 0.000018205 -0.000008030 -0.000002936 -0.000000572 -0.000032676 0.000000413 0.000049918 0.000010374 -0.000003329 -0.000052405 0.000033300 0.000005860 0.000013917 0.000004742 -0.000007959 -0.000002739 -0.000013594 -0.000014834 -0.000000649 -0.000003846 0.000001119 0.000002453 -0.000007607 0.000001541 -0.000019102 0.000033595 0.000021562 -0.000039430 0.000015484 -0.000017981 -0.000004999 0.000001754 -0.000003329 -0.000015765 0.000023986 0.000020103 0.000005445 0.000017612 0.000063189 0.000015175 -0.000113491 -0.000018013 0.000032964 -0.000023249 -0.000002565 -0.000005720 -0.000033472 -0.000009216 -0.000011103 0.000000960 0.000007918 0.000007979 0.000025509 -0.000023679 -0.000014147 -0.000003474 -0.000004735 -0.000009279 -0.000001201 0.000002505 0.000014389 -0.000004839 -0.000003910 0.000017842 -0.000006818 -0.000002430 0.000014628 -0.000004338 0.000005570 0.000014153 -0.000010674 -0.000012102 0.000001869 0.000000859 0.000008539 -0.000004345 -0.000002881 0.000009757 -0.000004933 -0.000004458 0.000017206 0.000007988 0.000003423 0.000021496 0.000006293 0.000004713 0.000016253 0.000004781 -0.000003555 -0.000003626 -0.000009335 0.000011873 0.000001972 -0.000014817 0.000000586 -0.000005507 0.000008003 0.000010805 -0.000000350 -0.000012872 0.000001807 -0.000013384 -0.000000286 0.000000773 -0.000000751 -0.000001901 -0.000008518 0.000012778 0.000018789 -0.000003459 -0.000013038 -0.000000250 -0.000006827 -0.000017839 -0.000009574 -0.000001745 -0.000009984 -0.000008643 296.1895999999998 AuxInfo=1/0/N:13,23,15,21,19,11,12,9,20,16,22,14,10,8,7,18,17,6,2,4,1,3,5/CRV:4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,22.1/rA:43OOO1O1OCCC3CC3CCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s8;s6;s10;s12;s14s15;s1s3s6;s2s4s7;s14;s16;s19;s5s20s21;s5;s7;s9;s9;s11;s11;s12;s12;s13;s13;s13;s15;s15;s19;s20;s21;s1;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000295619 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H20O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.1895999999998 0 1 AuxInfo=1/0/N:13,23,15,21,19,11,12,9,20,16,22,14,10,8,7,18,17,6,2,4,1,3,5/CRV:4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,22.1/rA:43OOO1O1OCCC3CC3CCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s8;s6;s10;s12;s14s15;s1s3s6;s2s4s7;s14;s16;s19;s5s20s21;s5;s7;s9;s9;s11;s11;s12;s12;s13;s13;s13;s15;s15;s19;s20;s21;s1;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25197.inp" -scrdir="/scratch/" chk=000295619-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 000295619 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000140 0.000026 0.005572 0.001862 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.440469e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1969.3784913714 270 632 270 84 84 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1895999999998 AuxInfo=1/0/N:13,23,15,21,19,11,12,9,20,16,22,14,10,8,7,18,17,6,2,4,1,3,5/CRV:4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,22.1/rA:43OOO1O1OCCC3CC3CCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s8;s6;s10;s12;s14s15;s1s3s6;s2s4s7;s14;s16;s19;s5s20s21;s5;s7;s9;s9;s11;s11;s12;s12;s13;s13;s13;s15;s15;s19;s20;s21;s1;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.767539 0.000000 2.306190 5.449108 0.000000 5.193762 2.315204 5.685024 0.000000 9.238234 10.353354 9.008744 8.298625 0.000000 2.482637 3.466130 2.489657 3.225938 8.040992 0.000000 2.742558 2.414054 3.745169 2.498963 8.663606 1.575195 0.000000 3.323148 4.597401 3.138589 3.543883 6.500296 1.549904 2.608296 0.000000 3.023380 3.539213 4.547072 3.067327 8.061560 2.595045 1.551665 2.902766 0.000000 3.964618 4.944615 4.347951 3.465192 5.737306 2.577447 2.946041 1.376201 2.549456 0.000000 4.031951 4.416891 5.099421 3.054110 6.611908 3.049440 2.568123 2.541927 1.537088 1.519876 0.000000 4.234996 5.767097 3.190857 4.694361 6.110325 2.622788 4.002263 1.528867 4.423811 2.513106 3.939884 0.000000 3.675451 3.352897 2.879267 3.366128 8.717634 1.561395 2.572640 2.554481 3.929930 3.715430 4.307820 2.990473 0.000000 5.250567 6.284341 5.387044 4.506340 4.251828 3.932872 4.420849 2.477201 3.902921 1.486397 2.569227 2.872857 4.876290 0.000000 5.018913 7.092843 4.170335 5.799888 4.937434 3.903408 5.126309 2.538483 5.145833 2.881955 4.370066 1.542518 4.514463 2.524940 0.000000 5.712054 7.243250 5.345486 5.571560 3.689177 4.461542 5.335068 2.914761 5.033311 2.528409 3.875499 2.523691 5.212773 1.432636 1.518018 0.000000 1.403881 4.498817 1.252494 4.706961 8.705150 1.547912 2.568333 2.468593 3.314856 3.516332 4.009896 3.118031 2.491414 4.761180 4.162435 5.041193 0.000000 4.232334 1.407639 4.903297 1.251962 8.958055 2.559374 1.522951 3.382162 2.517357 3.577387 3.106637 4.647502 2.812711 4.887016 5.867516 5.891890 3.865086 0.000000 6.349522 6.907585 6.740474 4.913445 3.759121 5.089204 5.254786 3.758695 4.479981 2.539655 2.958733 4.257123 6.029547 1.417828 3.820396 2.443702 6.014200 5.506913 0.000000 7.063588 8.529934 6.645268 6.706329 2.384546 5.856794 6.694220 4.309138 6.300450 3.816955 5.018690 3.773577 6.529333 2.460989 2.554921 1.403521 6.418706 7.160577 2.809135 0.000000 7.603205 8.258310 7.827214 6.181918 2.498901 6.363399 6.644247 4.936469 5.881249 3.842239 4.364470 5.115650 7.212902 2.474756 4.356100 2.839198 7.223688 6.859622 1.412411 2.452751 0.000000 7.910580 8.986343 7.782177 6.975625 1.404599 6.683560 7.263336 5.153397 6.665469 4.337190 5.223618 4.915759 7.424720 2.850863 3.856073 2.451469 7.393050 7.586268 2.437459 1.418222 1.415196 0.000000 10.255026 11.064230 10.230135 8.913888 1.464194 9.056093 9.489716 7.550776 8.755370 6.619005 7.248371 7.345129 9.774739 5.156970 6.263535 4.901184 9.814018 9.673245 4.300728 3.724753 2.889600 2.451606 0.000000 2.477041 2.350267 3.742310 3.307702 9.691359 2.181920 1.102471 3.494707 2.177062 3.954745 3.507178 4.782293 2.959104 5.440847 5.939436 6.293501 2.610795 2.115247 6.295025 7.673513 7.688164 8.291510 10.535219 0.000000 3.794354 3.473872 5.509566 3.231547 8.762614 3.548369 2.186895 3.963314 1.106597 3.492665 2.180650 5.491608 4.725573 4.735288 6.207915 5.973841 4.258691 2.710989 5.063860 7.174548 6.448175 7.385468 9.318713 2.521466 0.000000 2.340546 4.323489 4.203760 4.118757 8.261526 2.836906 2.151583 3.142246 1.102636 2.910211 2.177273 4.551805 4.326239 4.192320 5.120912 5.161891 3.012443 3.445370 4.875024 6.431056 6.216903 6.889509 9.017927 2.431372 1.780302 0.000000 4.938792 4.213148 5.885296 2.461883 6.694106 3.595244 2.941633 3.144747 2.178882 2.148167 1.107961 4.461839 4.569960 2.921207 4.971947 4.304515 4.801729 2.906018 2.967275 5.324542 4.328571 5.342562 7.189783 3.923179 2.441994 3.082486 0.000000 4.497214 5.382108 5.764924 4.067683 6.371180 3.985430 3.506122 3.347242 2.165870 2.159013 1.107338 4.617958 5.340415 2.736017 4.722176 4.042203 4.703121 4.134833 2.789481 5.013785 4.085540 5.039797 6.891885 4.314584 2.564286 2.433268 1.777272 0.000000 5.106141 5.776775 3.944089 4.533671 6.107896 3.105943 4.399972 2.165142 4.977833 3.015838 4.395690 1.111096 2.995518 3.210730 2.182145 2.855427 3.895454 4.694315 4.444014 3.915620 5.205415 4.982088 7.310973 5.236737 5.972200 5.305149 4.666343 5.172852 0.000000 3.973861 5.970683 2.400732 5.296048 7.022241 2.706971 4.254583 2.178095 4.879385 3.388349 4.695573 1.104480 2.862573 3.906856 2.172043 3.469585 2.730201 5.032912 5.312873 4.651493 6.166715 5.886835 8.314204 4.823007 5.960473 4.858704 5.304144 5.385996 1.778326 0.000000 3.791658 2.907571 3.196359 3.663385 9.794589 2.204522 2.735730 3.516235 4.257238 4.601595 4.940304 4.056679 1.105096 5.865447 5.566904 6.281208 2.815220 2.859340 6.967227 7.614828 8.203911 8.484984 10.823546 2.728431 4.884702 4.630356 5.168537 5.972714 4.086899 3.802342 0.000000 4.006269 4.422609 2.530656 4.366414 8.694165 2.206895 3.530482 2.848027 4.774891 4.167958 5.033601 2.711325 1.099898 5.139056 4.214559 5.171152 2.645306 3.902580 6.406971 6.426308 7.471967 7.476124 9.859819 3.864922 5.663994 5.019998 5.386006 6.002463 2.684697 2.261002 1.783608 0.000000 4.577662 3.245381 3.905757 2.759472 8.391490 2.197958 2.895379 2.760229 4.155131 3.691654 4.267671 3.169287 1.103088 4.707169 4.659301 5.120082 3.458288 2.597495 5.718027 6.349263 6.854538 7.124776 9.372335 3.498840 4.863111 4.776190 4.272226 5.351617 2.831229 3.339228 1.795672 1.791348 0.000000 4.571582 7.396931 3.893037 6.314994 5.390879 4.045746 5.226648 2.844380 5.104655 3.158989 4.494844 2.169293 4.891874 2.973413 1.110965 2.151743 3.931828 6.209601 4.237467 3.099437 4.806305 4.341964 6.697900 5.917271 6.176398 4.843003 5.289115 4.690899 3.086058 2.448267 5.854840 4.595835 5.243453 0.000000 5.902729 7.930137 4.718004 6.637571 4.939302 4.759443 6.086304 3.495746 6.218241 3.934583 5.440251 2.189121 5.116026 3.431464 1.105178 2.172139 4.945329 6.750940 4.600889 2.691952 4.884399 4.099005 6.355993 6.872587 7.283832 6.198639 5.973453 5.798861 2.482524 2.538368 6.168219 4.619866 5.222366 1.780151 0.000000 6.413714 6.510710 7.103751 4.513205 4.647844 5.203409 5.036044 4.098634 4.106475 2.766774 2.594084 4.901446 6.192384 2.180150 4.701994 3.442236 6.222928 5.154317 1.094560 3.903514 2.157275 3.420164 4.942620 6.051596 4.474127 4.625043 2.350882 2.322940 5.081310 5.934967 7.023555 6.737651 5.840783 5.061742 5.563108 0.000000 7.628548 9.333887 6.947405 7.588514 2.558796 6.489872 7.486757 4.976826 7.198077 4.705224 5.999330 4.146959 7.047766 3.460103 2.790808 2.178959 6.909002 7.998474 3.904084 1.095179 3.434378 2.166006 4.019755 8.424355 8.124454 7.258670 6.352640 6.021463 4.252450 4.856645 8.143015 6.782281 6.917324 3.280474 2.495050 4.998348 0.000000 8.464316 8.847201 8.834123 6.712614 2.794388 7.250328 7.367514 5.888995 6.500998 4.710417 4.975364 6.167938 8.107469 3.456161 5.449613 3.932963 8.163908 7.474728 2.171723 3.453243 1.093903 2.193140 2.591656 8.407303 6.922479 6.884583 4.790872 4.582176 6.215903 7.230814 9.062250 8.437964 7.688623 5.875455 5.963682 2.469425 4.347207 0.000000 0.996227 5.646887 2.354759 6.176010 9.749319 3.331711 3.726910 4.078306 3.967631 4.768196 4.927961 4.758445 4.376067 5.944849 5.412688 6.246791 1.960445 5.198751 7.081869 7.549527 8.268616 8.471067 10.816705 3.364761 4.696247 3.168047 5.881284 5.290810 5.690103 4.325315 4.438650 4.519391 5.357274 4.814667 6.206389 7.216468 8.015632 9.155455 0.000000 5.744045 0.996926 6.304714 2.376934 10.650766 4.253886 3.280743 5.242355 4.292408 5.510953 4.973484 6.341748 3.946139 6.742403 7.671572 7.724929 5.400470 1.970447 7.247784 8.945066 8.546892 9.318375 11.290641 3.338242 4.132378 5.173798 4.563190 5.939520 6.198972 6.614578 3.530473 4.986599 3.592793 8.080355 8.466107 6.798700 9.763489 9.066155 6.631625 0.000000 10.428165 10.744726 10.421091 8.514909 2.133626 9.030055 9.373656 7.574363 8.692451 6.614753 7.158910 7.448081 9.655796 5.208444 6.550350 5.133485 9.940525 9.383641 4.227287 4.094506 2.876485 2.775909 1.107613 10.448272 9.189064 9.085270 6.933081 6.886868 7.285223 8.472931 10.681701 9.810301 9.141348 7.113266 6.686721 4.733196 4.519473 2.384671 11.069273 10.878353 0.000000 10.132509 11.108474 10.336371 9.011005 2.133340 9.140674 9.452140 7.668025 8.557844 6.617163 7.072970 7.632214 10.009965 5.209598 6.534910 5.133182 9.841319 9.714261 4.225795 4.093687 2.874389 2.774912 1.107656 10.464200 9.051536 8.756254 7.063725 6.559322 7.731026 8.601683 11.027463 10.165785 9.670019 6.824370 6.766975 4.736894 4.516428 2.384876 10.680102 11.376575 1.809063 0.000000 11.185235 12.096140 11.049553 9.944068 2.048666 10.001796 10.510518 8.476372 9.807394 7.614722 8.310404 8.142727 10.673783 6.136467 6.984353 5.722117 10.711304 10.706304 5.366878 4.432990 3.962434 3.329165 1.099950 11.553336 10.396374 10.039504 8.272087 7.956712 8.081187 9.064764 11.740825 10.687719 10.274825 7.405097 6.936358 6.039265 4.486899 3.685495 11.704980 12.318122 1.804835 1.804914 0.000000 C18H20O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1895999999998 AuxInfo=1/0/N:13,23,15,21,19,11,12,9,20,16,22,14,10,8,7,18,17,6,2,4,1,3,5/CRV:4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,22.1/rA:43OOO1O1OCCC3CC3CCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s8;s6;s10;s12;s14s15;s1s3s6;s2s4s7;s14;s16;s19;s5s20s21;s5;s7;s9;s9;s11;s11;s12;s12;s13;s13;s13;s15;s15;s19;s20;s21;s1;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5006385 0.1455603 0.1275675 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= 15931 NPrTT= 81546 LenC2= 13790 LenP2D= 43905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.72D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 258 258 258 259 259 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1072.22324856199 -1072.15374784613 0.069500715861 -1072.47739309937 -0.323645253245 -1072.50185393288 -0.024460833504 -1072.68378498745 -0.181931054578 -1072.69161313469 -0.007828147237 -1072.69247621521 -0.000863080516 -1072.69283783297 -0.000361617759 -1072.69284867826 -0.000010845290 -1072.69322948467 -0.000380806410 -1072.69323255474 -0.000003070079 -1072.69322991601 0.000002638737 -1072.69323585716 -0.000005941157 -1072.69323599897 -0.000000141809 -1072.69323600780 -0.000000008823 -1072.69323600802 -0.000000000223 -1072.69323600812 -0.000000000103 -1072.69323600815 -0.000000000030 -1072.69323601 18 1.067561572220e+03 -6.444202806218e+03 2.334569506619e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241024 IEndB= 241024 NGot= 402653184 MDV= 402501971 LenX= 402501971 LenY= 402428630 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652480 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 7.11D+02 1.74D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 2.47D+02 3.25D+00. 129 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 8.52D-01 8.84D-02. 129 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 5.51D-04 1.96D-03. 85 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 7.14D-08 1.48D-05. 11 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 4.97D-12 1.74D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 2.87D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 615 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.948 -20.332 198.588 0.503 -13.731 147.808 545.616 -62.336 395.621 -3.048 -51.235 266.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7536S 2018-04-18T08:56:27.000+02:00 -18.81826 -18.81330 -18.78947 -18.77229 -18.76924 -10.04203 -10.03891 -9.95896 -9.95065 -9.94886 -9.92735 -9.90933 -9.90820 -9.90679 -9.90179 -9.90089 -9.90046 -9.89914 -9.89447 -9.89397 -9.89243 -9.89161 -9.89084 -1.02439 -1.01841 -0.96448 -0.94187 -0.93762 -0.79436 -0.77365 -0.73006 -0.71752 -0.69357 -0.67425 -0.65628 -0.63606 -0.62221 -0.61524 -0.57913 -0.56626 -0.55097 -0.53508 -0.52137 -0.50579 -0.47469 -0.46775 -0.45269 -0.44175 -0.43191 -0.42212 -0.42106 -0.41175 -0.41013 -0.40696 -0.40035 -0.39434 -0.38606 -0.37802 -0.37497 -0.37168 -0.36771 -0.35730 -0.35370 -0.34290 -0.33841 -0.33543 -0.33339 -0.32790 -0.32603 -0.31680 -0.31274 -0.30538 -0.29967 -0.28294 -0.28031 -0.27916 -0.27422 -0.27145 -0.26206 -0.24279 -0.23047 -0.22108 -0.21166 -0.17183 -0.06957 -0.05485 -0.03632 -0.03002 0.02260 0.03045 0.03580 0.04655 0.08445 0.08953 0.09597 0.09863 0.10300 0.10777 0.11020 0.11551 0.12649 0.13325 0.14046 0.14462 0.15111 0.15321 0.15621 0.15850 0.16616 0.16933 0.16990 0.17466 0.17809 0.18417 0.18762 0.18903 0.19362 0.20039 0.20607 0.20825 0.20946 0.21539 0.22147 0.23240 0.23373 0.23607 0.25027 0.25505 0.26839 0.26967 0.28161 0.28461 0.28875 0.29282 0.29885 0.30555 0.30829 0.31530 0.32905 0.33533 0.33595 0.34155 0.34665 0.35271 0.35801 0.36690 0.37310 0.37638 0.38699 0.38931 0.39747 0.40425 0.40957 0.41401 0.42392 0.42894 0.43365 0.44219 0.44773 0.45275 0.45772 0.46696 0.47132 0.47689 0.48636 0.50063 0.50577 0.51296 0.52093 0.52603 0.52861 0.54429 0.56302 0.56367 0.56421 0.57543 0.58612 0.60537 0.61108 0.62265 0.62888 0.64136 0.64421 0.65601 0.67178 0.67336 0.69771 0.71309 0.72061 0.73715 0.75841 0.77573 0.78044 0.78992 0.79795 0.80136 0.81304 0.82235 0.84048 0.84186 0.86203 0.87207 0.87648 0.89493 0.91101 0.91777 0.93720 0.94778 0.97011 0.98029 0.99227 1.00726 1.01833 1.02570 1.04148 1.04744 1.06160 1.07113 1.08482 1.09482 1.09994 1.11673 1.14029 1.15160 1.17081 1.18278 1.20449 1.21040 1.21815 1.22745 1.24396 1.27916 1.29162 1.30494 1.31864 1.33034 1.34189 1.37262 1.44307 1.46894 1.47133 1.51919 1.61963 1.69486 1.72836 1.77896 1.79070 22.31462 22.42904 22.47279 22.51405 22.51832 22.58710 22.60121 22.61975 22.64400 22.65209 22.66983 22.70211 22.70281 22.70913 22.73662 22.74631 22.80851 22.83700 41.45119 41.47678 41.54911 41.56124 41.56657 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.420008 -0.417242 -0.246388 -0.224243 -0.265130 0.054457 -0.193351 0.239360 -0.519328 0.139758 -0.541890 -0.554535 -0.758943 0.171460 -0.634960 0.418626 0.148376 0.116518 -0.389537 -0.596016 -0.408251 0.332945 -0.536363 0.269150 0.214395 0.265556 0.255266 0.223253 0.227422 0.259481 0.234349 0.256733 0.242849 0.223104 0.229931 0.245250 0.260366 0.238908 0.380753 0.372986 0.221113 0.219977 0.243843 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O C C C C C C C C C C C C C C C C C C -0.039255 -0.044256 -0.246388 -0.224243 -0.265130 0.054457 0.075799 0.239360 -0.039377 0.139758 -0.063371 -0.067632 -0.025012 0.171460 -0.181925 0.418626 0.148376 0.116518 -0.144288 -0.335651 -0.169343 0.332945 0.148570 0.00000 9.27937216e-03 -7.05551429e-01 6.14306686e-01 3.15948481e+02 -2.03322887e+01 1.98588031e+02 5.03443808e-01 -1.37312602e+01 1.47807981e+02 -7.2172 0.0007 0.0007 0.0007 4.4587 10.5189 32.0063 33.5987 44.0443 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.9253 33.5837 44.0080 57.2909 77.1006 88.0901 111.0757 132.7883 169.3529 185.4996 189.9531 222.7811 231.5297 237.0086 247.2026 261.3695 271.1798 282.6117 303.8255 310.1359 337.5601 358.4984 376.3992 399.9463 424.3601 443.9079 448.2813 458.3818 502.4285 516.6878 553.3712 559.5285 574.1592 592.8797 611.0604 623.4564 633.0737 653.9543 684.1025 710.9763 717.5344 727.4243 750.4858 777.3150 797.0595 807.4229 856.7737 873.4533 882.9724 886.9788 897.3438 923.0471 938.0231 958.5031 984.4262 1009.3068 1024.3971 1035.8792 1040.5076 1050.3351 1055.0597 1092.2617 1111.5795 1112.2801 1118.5446 1131.8377 1146.1096 1151.9872 1162.3663 1184.2920 1186.2465 1193.0795 1227.9810 1235.9673 1241.8068 1254.4315 1276.3982 1281.0206 1286.2796 1304.0000 1318.5549 1349.0143 1355.8693 1368.1395 1373.5278 1381.4395 1390.5477 1430.6929 1445.4874 1450.5396 1457.7049 1461.5267 1465.2568 1474.1986 1474.4629 1479.9477 1487.0734 1496.1874 1568.4275 1623.9810 1629.1917 1632.7251 1656.2286 2949.9751 2957.9885 2960.3037 2975.7452 2999.0542 3007.3174 3022.6126 3042.8364 3045.2370 3048.0370 3061.5763 3079.9303 3093.5330 3123.2079 3127.6397 3143.0687 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