Gaussian 09 GINC-KIMIK2065 CBGUSER 000102880 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.1821999999998 0 1 AuxInfo=1/0/N:14,18,19,20,21,10,12,9,13,16,17,8,22,7,11,15,5,6,2,3,4,1/E:(2,3)(4,5)(20,21)/CRV:2.3,3.3,4.3,5.3,11.3,13.3,16.3,19.1,20.1,21.1/rA:42OO1O1O1NNCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s7;s8s9;s1s7;s8;s11s12;s5;s1s2;s15;s16;s17;s17;s18;s19;s6s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1342.inp" -scrdir="/scratch/" chk=000102880.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102880 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 11 15 15 6 6 7 8 14 22 9 11 23 10 12 24 10 25 26 27 28 13 29 13 30 31 32 33 34 35 36 16 17 37 38 18 19 20 39 21 40 22 41 22 42 1.4237 1.3703 1.2237 1.2541 1.2543 1.4743 1.4751 1.4606 1.4199 1.5354 1.545 1.0945 1.5328 1.5432 1.0958 1.5306 1.0945 1.0966 1.0965 1.0949 1.5346 1.0995 1.5332 1.0964 1.0979 1.0966 1.0979 1.0948 1.0956 1.0956 1.5102 1.5068 1.0968 1.0967 1.3871 1.3872 1.3948 1.0864 1.3948 1.0864 1.3949 1.087 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 11 7 7 8 3 3 4 5 5 5 9 9 11 5 5 5 10 10 12 7 7 7 10 10 25 8 8 8 9 9 27 1 1 1 7 7 13 8 8 8 13 13 30 11 11 11 12 12 32 5 5 5 34 34 35 1 1 2 15 15 15 17 17 37 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 6 6 20 1 5 5 5 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 8 14 14 4 22 22 9 11 23 11 23 23 10 12 24 12 24 24 10 25 26 25 26 26 9 27 28 27 28 28 7 13 29 13 29 29 13 30 31 30 31 31 12 32 33 32 33 33 34 35 36 35 36 36 2 16 16 17 37 38 37 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 20 21 21 115.8157 102.645 112.8348 112.8407 122.5276 118.7448 118.7276 104.4335 106.1317 111.8888 112.3567 110.5898 111.1875 104.4889 106.6145 112.8355 111.7029 112.1056 108.9435 104.5422 113.1698 110.6027 111.7715 109.425 107.3242 104.6045 110.6738 112.7632 109.4588 111.8414 107.4979 110.495 108.6849 108.1974 112.2603 109.4095 107.6718 112.5287 110.0813 109.0993 109.3255 108.9693 106.6579 111.8424 110.0784 109.7487 110.3628 109.6164 104.9665 113.978 110.0213 109.9969 107.9815 107.969 106.6041 125.4683 109.1017 125.43 112.9787 108.4786 108.5779 109.6528 109.5583 107.4348 119.4491 119.4358 121.1151 119.4402 121.079 119.4806 119.4461 121.0915 119.4623 120.0044 117.9454 122.0502 119.9981 117.9528 122.049 119.9995 120.0044 119.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 11 11 8 8 8 14 14 14 7 7 7 14 14 14 7 7 7 8 8 8 3 3 4 4 5 5 5 11 11 11 23 23 23 5 5 5 9 9 9 23 23 23 5 5 5 12 12 12 24 24 24 5 5 5 10 10 10 24 24 24 7 7 7 25 25 25 26 26 26 1 1 1 7 7 7 29 29 29 8 8 8 30 30 30 31 31 31 1 1 1 2 2 2 15 15 37 37 38 38 16 16 19 19 16 16 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 42 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 11 11 11 15 15 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 22 22 22 22 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 7 13 29 2 16 9 11 23 9 11 23 10 12 24 10 12 24 34 35 36 34 35 36 20 21 20 21 10 25 26 10 25 26 10 25 26 1 13 29 1 13 29 1 13 29 9 27 28 9 27 28 9 27 28 13 30 31 13 30 31 13 30 31 8 27 28 8 27 28 8 27 28 12 32 33 12 32 33 12 32 33 11 32 33 11 32 33 11 32 33 17 37 38 17 37 38 18 19 18 19 18 19 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 6 21 6 21 6 20 6 20 58.7581 -177.6466 -60.9992 30.0019 -149.9387 42.4227 -76.4791 162.0764 -79.3208 161.7774 40.333 -42.4598 75.9444 -164.5019 79.2797 -162.3161 -42.7624 57.7856 -63.6587 179.1956 -58.0054 -179.4497 63.4046 -0.0035 -179.9641 179.9608 0.0003 -25.8323 -147.6905 91.8503 88.7548 -33.1035 -153.5626 -146.3574 91.7844 -28.6747 -178.8811 59.6153 -59.8565 67.5708 -53.9329 -173.4047 -56.9879 -178.4916 62.0366 25.8335 -91.9588 147.5872 -89.0456 153.1621 32.7081 148.3535 30.5612 -89.8927 -58.3777 179.4067 62.69 55.1863 -67.0293 176.254 179.5763 57.3607 -59.356 -0.0059 118.6139 -122.3634 122.7667 -118.6135 0.4092 -118.4924 0.1274 119.1501 -163.5455 73.3857 -41.6622 -41.0116 -164.0805 80.8717 79.4706 -43.5982 -158.646 40.3876 163.295 -81.5718 163.0292 -74.0633 41.0699 -80.7544 42.153 157.2863 -178.4635 59.7423 -56.7191 1.5959 -120.1983 123.3403 -89.9674 89.9974 31.1635 -148.8717 148.8419 -31.1933 179.9654 0.1287 0.0012 -179.8355 -179.961 -0.0987 0.0032 179.8655 -0.007 -179.9539 179.8323 -0.1146 -0.0016 179.9583 -179.8662 0.0937 -179.952 0.0085 -0.0074 179.9531 179.9564 -0.0042 -0.0019 -179.9624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 14878 NPrTT= 75988 LenC2= 12279 LenP2D= 38977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.15D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00146 0.00362 0.00474 0.00596 0.00675 0.00987 0.01325 0.01554 0.01713 0.01938 0.02067 0.02139 0.02150 0.02160 0.02189 0.02225 0.02231 0.02318 0.02493 0.02601 0.03022 0.03605 0.03803 0.04036 0.04216 0.04412 0.04812 0.04994 0.05198 0.05273 0.05369 0.05496 0.05574 0.05694 0.06060 0.06477 0.06818 0.06962 0.07013 0.07074 0.07216 0.07642 0.07763 0.08035 0.08103 0.08549 0.08967 0.09675 0.09918 0.10094 0.10433 0.11740 0.12618 0.13392 0.15076 0.15574 0.15786 0.15892 0.15982 0.16029 0.16117 0.16143 0.17482 0.19221 0.21128 0.21964 0.22328 0.22874 0.24067 0.24436 0.24867 0.25124 0.25265 0.25726 0.26151 0.26364 0.26847 0.27047 0.28429 0.28577 0.29257 0.30174 0.31606 0.32176 0.33460 0.33633 0.33796 0.33909 0.33921 0.33939 0.34054 0.34086 0.34114 0.34157 0.34181 0.34201 0.34222 0.34256 0.34289 0.34485 0.34688 0.34861 0.35158 0.35223 0.35305 0.35790 0.37688 0.40406 0.41734 0.42460 0.43525 0.45225 0.46833 0.47655 0.48815 0.50851 0.74001 0.81755 0.91977 RFO step: Lambda=-2.63400852D-09. 1 2 3 0.00201847 0.00000143 0.00000000 0.00000055 0.00000002 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.85441 2.62274 2.36854 2.44101 2.44205 2.82810 2.83643 2.79883 2.80235 2.96186 2.92956 2.08339 2.97141 2.92571 2.08653 2.96009 2.08682 2.08647 2.08735 2.08743 2.90422 2.08613 2.93543 2.09144 2.08909 2.08762 2.09110 2.10987 2.08650 2.08694 2.89212 2.88390 2.09115 2.07991 2.68549 2.68084 2.65895 2.06886 2.66239 2.07016 2.66983 2.06560 2.66677 2.06557 2.04688 1.77435 1.98782 2.00032 2.16317 2.06003 2.05999 1.84711 1.83125 1.92701 1.96170 1.98305 1.90684 1.83507 1.86548 1.91568 1.95926 1.96487 1.91882 1.81366 1.94353 1.92592 1.96652 1.94261 1.87257 1.81517 1.92910 1.94908 1.93767 1.96086 1.87303 1.92628 1.84046 1.88650 1.95616 1.88444 1.96890 1.93762 1.92832 1.88248 1.91044 1.92266 1.88136 1.94059 1.92152 1.88740 1.93356 1.91580 1.86278 2.00078 1.90381 1.90379 1.88611 1.88514 1.88071 2.17077 1.93113 2.18123 1.95717 1.86465 1.90576 1.90821 1.93307 1.89273 2.10443 2.09820 2.08054 2.10630 2.08136 2.09539 2.11032 2.08787 2.08499 2.07246 2.12583 2.08490 2.06864 2.12878 2.08577 2.07878 2.07633 2.12808 1.41852 -2.74864 -0.63871 -0.01330 3.11732 0.73832 -1.33935 2.89134 -1.42266 2.78285 0.73035 -0.74727 1.33814 -2.86475 1.40523 -2.79254 -0.71225 1.02247 -1.09475 3.13842 -1.01074 -3.12796 1.10520 -0.00499 3.13719 3.13697 -0.00404 -0.44074 -2.56223 1.64338 1.54854 -0.57295 -2.65052 -2.55795 1.60374 -0.47383 3.13952 1.09381 -1.08517 1.14056 -0.90515 -3.08413 -1.07748 -3.12319 0.98101 0.47086 -1.60988 2.58945 -1.55092 2.65152 0.56767 2.55586 0.47512 -1.60873 -1.04843 3.11181 1.05952 0.95490 -1.16805 3.06285 -3.12669 1.03355 -1.01874 -0.01935 2.05554 -2.13007 2.08674 -2.12156 -0.02398 -2.09206 -0.01717 2.08041 -2.88583 1.24770 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-0.00007 -0.00002 -0.00002 -0.00004 -0.00005 -0.00005 -0.00006 0.00001 0.00002 -0.00004 -0.00001 0.00001 -0.00005 0.00001 0.00002 -0.00003 -0.00003 -0.00005 -0.00006 -0.00002 -0.00004 -0.00005 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 0.00008 0.00008 0.00007 0.00009 0.00010 0.00007 0.00010 0.00011 0.00002 0.00005 0.00001 0.00000 0.00002 -0.00001 0.00004 0.00006 0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00217 -0.00227 -0.00203 -0.00196 -0.00206 -0.00182 -0.00009 0.00000 -0.00002 0.00007 -0.00017 -0.00008 0.00008 0.00010 -0.00001 0.00001 -0.00007 -0.00008 0.00002 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 2.85444 2.62274 2.36853 2.44100 2.44204 2.82809 2.83643 2.79883 2.80237 2.96186 2.92956 2.08340 2.97142 2.92571 2.08653 2.96009 2.08682 2.08647 2.08734 2.08744 2.90420 2.08613 2.93544 2.09143 2.08909 2.08761 2.09110 2.10986 2.08650 2.08693 2.89214 2.88385 2.09118 2.07991 2.68550 2.68083 2.65895 2.06885 2.66240 2.07017 2.66983 2.06560 2.66676 2.06557 2.04688 1.77434 1.98779 2.00032 2.16316 2.06002 2.06001 1.84711 1.83128 1.92701 1.96172 1.98304 1.90681 1.83508 1.86547 1.91570 1.95924 1.96489 1.91879 1.81366 1.94354 1.92591 1.96651 1.94260 1.87258 1.81516 1.92913 1.94906 1.93768 1.96085 1.87303 1.92626 1.84047 1.88647 1.95616 1.88446 1.96894 1.93764 1.92831 1.88247 1.91043 1.92266 1.88137 1.94058 1.92155 1.88740 1.93354 1.91580 1.86280 2.00077 1.90381 1.90378 1.88612 1.88514 1.88071 2.17076 1.93106 2.18131 1.95737 1.86460 1.90568 1.90822 1.93311 1.89258 2.10447 2.09816 2.08053 2.10630 2.08138 2.09538 2.11034 2.08787 2.08497 2.07246 2.12585 2.08487 2.06863 2.12877 2.08579 2.07876 2.07634 2.12809 1.41832 -2.74886 -0.63890 -0.01318 3.11765 0.73834 -1.33935 2.89135 -1.42262 2.78287 0.73039 -0.74727 1.33812 -2.86479 1.40519 -2.79260 -0.71233 1.02222 -1.09501 3.13816 -1.01096 -3.12819 1.10498 -0.00490 3.13728 3.13704 -0.00397 -0.44079 -2.56228 1.64331 1.54852 -0.57297 -2.65056 -2.55800 1.60369 -0.47390 3.13953 1.09383 -1.08520 1.14055 -0.90515 -3.08418 -1.07747 -3.12317 0.98098 0.47083 -1.60994 2.58939 -1.55094 2.65148 0.56762 2.55587 0.47511 -1.60875 -1.04843 3.11182 1.05953 0.95490 -1.16804 3.06285 -3.12669 1.03355 -1.01874 -0.01930 2.05562 -2.12999 2.08680 -2.12146 -0.02388 -2.09199 -0.01707 2.08051 -2.88580 1.24775 -0.78136 -0.78937 -2.93900 1.31508 1.34218 -0.80745 -2.83656 0.75787 2.90062 -1.32974 2.89124 -1.24920 0.80363 -1.32619 0.81656 2.86939 -1.95366 2.23906 0.19572 1.17709 -0.91338 -2.95671 -1.02258 2.12642 1.04223 -2.09195 3.12674 -0.00744 -3.12858 0.03015 0.00568 -3.11878 3.12739 -0.01420 -0.00689 3.13470 0.00018 -3.14156 3.12450 -0.01724 0.00218 -3.13975 -3.13942 0.00184 3.13711 -0.00508 -0.00433 3.13666 -3.13829 0.00391 0.00363 -3.13736 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.006723 0.002018 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.256776e-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 1 1 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 11 15 15 6 6 7 8 14 22 9 11 23 10 12 24 10 25 26 27 28 13 29 13 30 31 32 33 34 35 36 16 17 37 38 18 19 20 39 21 40 22 41 22 42 1.5105 1.3879 1.2534 1.2917 1.2923 1.4966 1.501 1.4811 1.4829 1.5674 1.5503 1.1025 1.5724 1.5482 1.1041 1.5664 1.1043 1.1041 1.1046 1.1046 1.5368 1.1039 1.5534 1.1067 1.1055 1.1047 1.1066 1.1165 1.1041 1.1044 1.5304 1.5261 1.1066 1.1006 1.4211 1.4186 1.4071 1.0948 1.4089 1.0955 1.4128 1.0931 1.4112 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 11 7 7 8 3 3 4 5 5 5 9 9 11 5 5 5 10 10 12 7 7 7 10 10 25 8 8 8 9 9 27 1 1 1 7 7 13 8 8 8 13 13 30 11 11 11 12 12 32 5 5 5 34 34 35 1 1 2 15 15 15 17 17 37 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 6 6 20 1 5 5 5 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 8 14 14 4 22 22 9 11 23 11 23 23 10 12 24 12 24 24 10 25 26 25 26 26 9 27 28 27 28 28 7 13 29 13 29 29 13 30 31 30 31 31 12 32 33 32 33 33 34 35 36 35 36 36 2 16 16 17 37 38 37 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 20 21 21 117.2776 101.6629 113.8938 114.6098 123.9404 118.031 118.0286 105.8317 104.9231 110.4093 112.3974 113.6205 109.2538 105.1418 106.8839 109.7605 112.2576 112.5785 109.94 103.9149 111.3559 110.3473 112.6731 111.3032 107.2901 104.0018 110.5294 111.6742 111.0202 112.3489 107.3165 110.3676 105.4505 108.0884 112.0798 107.9705 112.8095 111.0176 110.4849 107.8582 109.4599 110.1604 107.794 111.1876 110.0949 108.1398 110.7851 109.7674 106.7295 114.6362 109.0801 109.0789 108.0662 108.0109 107.7567 124.3758 110.6455 124.9754 112.1373 106.8366 109.192 109.3322 110.7568 108.4455 120.575 120.2178 119.2059 120.6824 119.2533 120.0571 120.9127 119.6263 119.461 118.743 121.801 119.456 118.5243 121.97 119.5057 119.1051 118.9647 121.9301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 11 11 8 8 8 14 14 14 7 7 7 14 14 14 7 7 7 8 8 8 3 3 4 4 5 5 5 11 11 11 23 23 23 5 5 5 9 9 9 23 23 23 5 5 5 12 12 12 24 24 24 5 5 5 10 10 10 24 24 24 7 7 7 25 25 25 26 26 26 1 1 1 7 7 7 29 29 29 8 8 8 30 30 30 31 31 31 1 1 1 2 2 2 15 15 37 37 38 38 16 16 19 19 16 16 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 11 11 11 15 15 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 22 22 22 22 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 7 13 29 2 16 9 11 23 9 11 23 10 12 24 10 12 24 34 35 36 34 35 36 20 21 20 21 10 25 26 10 25 26 10 25 26 1 13 29 1 13 29 1 13 29 9 27 28 9 27 28 9 27 28 13 30 31 13 30 31 13 30 31 8 27 28 8 27 28 8 27 28 12 32 33 12 32 33 12 32 33 11 32 33 11 32 33 11 32 33 17 37 38 17 37 38 18 19 18 19 18 19 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 6 21 6 21 6 20 6 81.2753 -157.4854 -36.5953 -0.762 178.6094 42.3026 -76.7393 165.6614 -81.5127 159.4454 41.8461 -42.8154 76.67 -164.1382 80.5138 -160.0007 -40.8089 58.5831 -62.7243 179.818 -57.9113 -179.2187 63.3235 -0.286 179.7476 179.7349 -0.2315 -25.2526 -146.805 94.1586 88.725 -32.8274 -151.8638 -146.5599 91.8877 -27.1487 179.8814 62.6708 -62.1756 65.3491 -51.8614 -176.7078 -61.7353 -178.9459 56.2077 26.9782 -92.2395 148.3646 -88.8613 151.921 32.5251 146.44 27.2223 -92.1736 -60.0706 178.2934 60.706 54.7116 -66.9244 175.4882 -179.1462 59.2179 -58.3695 -1.1087 117.7739 -122.044 119.5613 -121.5562 -1.3741 -119.8662 -0.9837 119.1985 -165.3457 71.4879 -44.7693 -45.2272 -168.3937 75.3492 76.8992 -46.2672 -162.5244 43.4225 166.1923 -76.1894 165.6561 -71.5741 46.0442 -75.9853 46.7845 164.4028 -111.8121 128.4188 11.3307 67.5547 -52.2144 -169.3025 -58.5842 121.8351 59.7167 -119.864 179.159 -0.4217 -179.2587 1.7218 0.3262 -178.6933 179.1906 -0.8089 -0.3958 179.6047 0.0105 -179.9999 179.0222 -0.9882 0.1249 -179.8944 -179.8756 0.1051 179.7425 -0.2922 -0.2474 179.718 -179.8097 0.2249 0.2091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1821999999998 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0.10330 0.07176 0.05869 1.17424 0.81419 0.72379 0.60750 0.87154 0.93133 0.88428 0.12010 0.26290 0.11723 1.17425 0.81419 0.72523 0.60320 0.86163 0.93087 0.89282 0.09921 0.27390 0.12945 1.17439 0.81394 0.74665 0.55145 0.77245 0.86496 0.93400 -0.00495 0.02607 0.15136 1.17427 0.81416 0.72554 0.62061 0.88182 0.85973 0.93163 0.15552 0.05777 0.22646 1.17422 0.81417 0.72298 0.63092 0.85806 0.90361 0.92713 0.08552 0.17201 0.20898 1.17423 0.81425 0.73516 0.68982 0.95745 0.80362 0.94558 0.25067 0.09810 0.20930 1.17456 0.81388 0.80577 0.22676 0.83860 0.74479 0.88582 0.06305 0.14333 0.06541 1.17415 0.81405 0.72231 0.73318 0.87986 0.94822 0.90264 0.10502 0.24909 0.18924 1.17438 0.81390 0.76291 0.35555 0.89990 0.92279 0.77564 -0.12472 -0.23626 0.10366 1.17434 0.81400 0.75287 0.54058 0.92148 0.92136 0.79825 0.12965 0.08419 0.23689 1.17434 0.81400 0.75293 0.54693 0.91031 0.93971 0.79048 0.04690 0.19623 0.20338 1.17435 0.81400 0.75600 0.54963 0.91041 0.95244 0.76639 0.08546 0.16849 0.18897 1.17436 0.81401 0.75647 0.54581 0.93876 0.91660 0.77350 0.14542 0.09499 0.20415 1.17427 0.81397 0.76931 0.31134 0.81603 0.94220 0.87000 -0.04962 -0.17048 0.15668 0.52281 0.18301 0.52297 0.23175 0.51757 0.25329 0.52014 0.23809 0.52045 0.23406 0.51861 0.25732 0.51622 0.22083 0.51875 0.27621 0.51612 0.25679 0.51760 0.25267 0.51701 0.26183 0.52160 0.27710 0.51629 0.24316 0.51678 0.24860 0.51040 0.23392 0.50885 0.22696 0.51886 0.23261 0.51829 0.22900 0.51114 0.20171 0.51094 0.20138 -7.0214 1.1127 3.5478 7.9451 -162.5464 -122.2171 -133.3741 13.4278 2.1368 -1.7270 -23.1672 17.1621 6.0051 13.4278 2.1368 -1.7270 -357.1856 17.9553 -2.0625 1.7352 61.4778 37.4384 24.7651 1.3702 -7.6206 -2.4291 -14154.8252 -1303.1147 -621.4374 396.5126 211.5355 58.5490 -9.5268 -7.9549 3.1276 -2234.9661 -2122.2805 -310.3440 -10.6286 17.5546 -37.4923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:14,18,19,20,21,10,12,9,13,16,17,8,22,7,11,15,5,6,2,3,4,1/E:(2,3)(4,5)(20,21)/CRV:2.3,3.3,4.3,5.3,11.3,13.3,16.3,19.1,20.1,21.1/rA:42OO1O1O1NNCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s7;s8s9;s1s7;s8;s11s12;s5;s1s2;s15;s16;s17;s17;s18;s19;s6s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337002 0.000000 8.033490 7.122855 0.000000 7.987550 7.726055 2.280905 0.000000 3.774939 4.364736 11.038728 11.352050 0.000000 7.343509 6.771304 1.291725 1.292275 10.586683 0.000000 2.512937 3.297723 10.115516 10.343639 1.496564 9.590574 0.000000 4.177420 5.398859 11.739906 11.792542 1.500974 11.163654 2.323967 0.000000 3.088568 4.425057 11.067175 11.056465 2.444613 10.412482 1.567351 2.473452 0.000000 4.138335 5.651925 12.111439 12.008147 2.440971 11.432860 2.468006 1.572401 1.566413 0.000000 1.510488 2.804843 8.938849 9.041479 2.416181 8.356529 1.550257 2.868995 2.590661 3.270172 0.000000 3.814562 5.298711 10.914176 10.820496 2.449437 10.287860 2.901459 1.548218 3.273693 2.591062 2.549603 0.000000 2.424942 4.232018 9.596032 9.409033 2.923237 8.898825 2.560540 2.556363 3.000935 3.012843 1.536849 1.553361 0.000000 4.968631 5.144745 12.053109 12.530211 1.481075 11.686642 2.495768 2.509587 3.142543 3.136307 3.755628 3.787964 4.390693 0.000000 1.387892 1.253379 7.133922 7.363357 4.494016 6.564424 3.210168 5.231048 3.999581 5.250557 2.475758 4.993259 3.691207 5.471582 0.000000 2.401322 2.472319 6.529336 6.526899 5.912320 5.820589 4.533696 6.512040 4.980332 6.295754 3.815867 6.209728 4.772666 6.869453 1.530442 0.000000 3.432593 3.149495 5.032760 5.032568 6.963100 4.294594 5.712437 7.567369 6.332486 7.540225 4.732897 7.035264 5.558781 7.995505 2.536031 1.526093 0.000000 4.256617 3.165039 4.185089 4.807138 7.361657 3.781285 6.238519 8.166865 7.108606 8.330605 5.311134 7.670633 6.303665 8.283616 3.111732 2.560234 1.421099 0.000000 4.168020 4.434496 4.804126 4.183262 7.862823 3.778847 6.633271 8.254618 7.095204 8.174092 5.500919 7.534447 6.000774 9.017264 3.644181 2.553568 1.418638 2.449386 0.000000 5.467977 4.441669 2.778804 3.654475 8.541842 2.496668 7.504080 9.312375 8.419267 9.569085 6.457980 8.675367 7.316467 9.504601 4.433332 3.856113 2.457642 1.407057 2.831463 0.000000 5.401873 5.429797 3.651259 2.775193 8.983530 2.493486 7.840730 9.392862 8.410610 9.434819 6.619191 8.557122 7.058096 10.158007 4.828007 3.854703 2.459887 2.836037 1.408877 2.469097 0.000000 5.932110 5.409436 2.380777 2.381205 9.269095 1.482942 8.203276 9.856973 8.980007 10.050365 7.018474 9.064984 7.636355 10.358027 5.123852 4.337682 2.811659 2.426469 2.423893 1.412814 1.411194 0.000000 2.764756 2.751129 9.833073 10.253801 2.146140 9.401506 1.102482 3.308098 2.248727 3.404000 2.178519 3.941008 3.504724 2.640399 2.963130 4.287472 5.486398 5.847176 6.581777 7.157045 7.776139 8.004590 0.000000 5.267092 6.361593 12.684577 12.776501 2.143053 12.143461 3.300982 1.104143 3.402073 2.241599 3.909538 2.186797 3.514174 2.641994 6.286418 7.600013 8.634450 9.181757 9.324578 10.302296 10.433570 10.866190 4.175161 0.000000 2.659824 4.375500 10.602711 10.414435 3.356019 9.853186 2.221860 3.244819 1.104299 2.237565 2.681277 3.642085 2.958539 4.211277 3.660917 4.367135 5.737882 6.683675 6.361897 7.979809 7.712888 8.411091 2.821448 4.240290 0.000000 3.848177 4.810059 11.637220 11.716279 2.988027 11.022218 2.208869 3.234499 1.104113 2.220221 3.493492 4.277688 4.089483 3.183544 4.503919 5.391333 6.832755 7.556052 7.689639 8.919908 9.036856 9.564305 2.440798 3.983344 1.778568 0.000000 5.123811 6.459595 13.111591 13.055023 2.969424 12.455073 3.211382 2.216012 2.216978 1.104576 4.263429 3.495947 4.101344 3.156205 6.142016 7.173953 8.484213 9.248467 9.167391 10.523446 10.454384 11.055297 3.967777 2.432254 2.984125 2.363817 0.000000 4.342759 6.190866 12.250361 11.942057 3.363627 11.478326 3.254700 2.230609 2.233767 1.104622 3.665708 2.686060 2.997149 4.209623 5.598286 6.482072 7.674025 8.598654 8.125386 9.787619 9.373968 10.119018 4.251465 2.820147 2.412243 2.971159 1.779502 0.000000 2.129718 2.495877 8.455761 8.776173 2.637724 8.003917 2.162866 3.386297 3.525816 4.130892 1.103935 2.974384 2.212691 3.877241 2.596339 4.058117 4.719885 5.015798 5.582342 6.065528 6.548411 6.740640 2.460189 4.282617 3.742516 4.321194 5.059002 4.615465 0.000000 4.565393 6.277246 11.575020 11.300060 3.426135 10.874768 3.855671 2.195711 3.887652 2.901111 3.489675 1.106740 2.187070 4.647271 5.842118 6.927152 7.726479 8.466980 8.066133 9.426193 9.067786 9.686363 4.935493 2.529130 4.122949 4.885810 3.708537 2.605918 3.995952 0.000000 4.310489 5.426269 10.790598 10.837790 2.662376 10.261937 3.400835 2.160749 4.127039 3.527364 2.934161 1.105497 2.195164 3.912168 5.322430 6.636818 7.305961 7.766985 7.845370 8.676907 8.750559 9.119200 4.296719 2.482681 4.580686 5.071986 4.327817 3.751871 2.944731 1.787397 0.000000 2.759295 4.455679 8.977702 8.704058 3.825486 8.263332 3.507936 3.508235 4.071865 4.087516 2.179209 2.202556 1.104721 5.306211 3.897112 4.857252 5.351091 6.058932 5.622072 6.904895 6.524869 7.098495 4.331945 4.351829 3.911570 5.152796 5.170631 3.957610 2.479569 2.613306 2.467376 0.000000 2.503437 4.674334 9.926590 9.539766 3.526085 9.120122 2.911551 2.935852 2.777987 2.811625 2.155299 2.190906 1.106561 4.899167 3.888818 4.704045 5.611546 6.560625 5.919103 7.613586 7.066752 7.818753 3.866830 3.911706 2.407829 3.859695 3.899629 2.483087 3.084747 2.436773 3.094000 1.774444 0.000000 5.316667 5.661185 12.707180 13.103505 2.195170 12.284758 2.823225 2.834365 2.914930 2.903477 4.279789 4.300271 4.858398 1.116493 5.859324 7.131764 8.391390 8.788277 9.397292 10.076347 10.618457 10.905046 2.948827 2.939990 4.010229 2.635416 2.598233 3.996342 4.624294 5.024773 4.649119 5.876317 5.140062 0.000000 5.054083 4.722585 11.634664 12.292852 2.117026 11.365760 2.765142 3.447476 3.684715 4.041878 3.972784 4.543377 4.913204 1.104127 5.273475 6.679338 7.752087 7.876401 8.890216 9.087155 9.988052 10.056115 2.465820 3.684325 4.677989 3.601025 4.122423 5.118136 3.889916 5.505196 4.553403 5.749142 5.490891 1.797287 0.000000 5.846093 6.030061 12.757892 13.264628 2.117185 12.426425 3.436794 2.785558 4.053485 3.688057 4.506612 4.009249 4.919890 1.104359 6.401117 7.841841 8.895386 9.135433 9.886097 10.297098 10.976370 11.144874 3.680739 2.479064 5.123786 4.156582 3.587571 4.686112 4.514058 4.761582 3.933787 5.758002 5.510567 1.796845 1.783943 0.000000 3.161523 2.728653 6.875700 7.045528 6.302221 6.268122 4.881295 7.029298 5.256317 6.704314 4.476066 6.936590 5.584996 7.063913 2.132570 1.106588 2.161390 2.852813 3.265156 4.177693 4.474176 4.813808 4.424327 8.100126 4.698334 5.446982 7.470998 6.987016 4.715663 7.701315 7.386414 5.802777 5.492594 7.229511 6.763959 8.092081 0.000000 2.406643 3.324026 7.152940 6.814005 6.053969 6.292315 4.638541 6.417193 4.767130 6.008081 3.915266 6.071495 4.590156 7.084957 2.158967 1.100638 2.175070 3.469714 2.637503 4.632107 4.044484 4.835987 4.595654 7.521223 3.957639 5.226944 6.895660 6.027294 4.406765 6.647440 6.645003 4.700386 4.277273 7.243269 7.052385 8.060060 1.790717 0.000000 4.241870 2.590589 4.849122 5.780432 6.927695 4.666514 5.856260 7.897551 6.841113 8.113394 5.126098 7.567560 6.315525 7.700848 2.936259 2.756019 2.176847 1.094796 3.438642 2.172898 3.930678 3.423706 5.307384 8.875155 6.560569 7.189768 8.963461 8.517199 4.734759 8.459891 7.617657 6.204133 6.665050 8.218891 7.179243 8.552927 2.798528 3.820892 0.000000 4.097750 4.889615 5.773878 4.840023 7.857792 4.659305 6.594088 8.073183 6.829378 7.840497 5.484798 7.337847 5.785903 9.057706 3.884159 2.752793 2.179248 3.442313 1.095483 3.926938 2.168686 3.418330 6.671622 9.150928 5.979269 7.447877 8.828242 7.664091 5.764914 7.751554 7.775656 5.444238 5.514987 9.349696 9.049476 9.936721 3.510637 2.373797 4.342980 0.000000 6.264069 4.928507 2.434269 3.976563 9.052601 2.693707 8.106342 9.927696 9.137192 10.286353 7.118570 9.325757 8.050238 9.929825 5.159228 4.748080 3.458596 2.189879 3.924184 1.093066 3.448510 2.170177 7.677735 10.874282 8.789675 9.601443 11.216265 10.579966 6.595565 10.128494 9.227701 7.637140 8.445524 10.557457 9.419726 10.678677 4.956668 5.611889 2.531533 5.019646 0.000000 6.161850 6.434398 3.972560 2.429157 9.773520 2.690049 8.646706 10.059215 9.122255 10.065474 7.373247 9.131493 7.634124 11.006056 5.746679 4.745203 3.460829 3.928744 2.193277 3.449115 1.093055 2.169249 8.669428 11.091124 8.360060 9.790469 11.101431 9.899908 7.361021 9.536450 9.348590 7.025935 7.564906 11.451195 10.903002 11.805906 5.390741 4.747183 5.023410 2.526554 4.333376 0.000000 0.8169505 0.0926039 0.0910188 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= 247 247 247 247 247 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 12015 LenP2D= 37985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.51D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 244 244 244 244 244 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1030.13809760879 -1030.23288998994 -0.094792381148 -1028.01945181872 2.213438171220 -1030.40438630868 -2.384934489965 -1029.02731653488 1.377069773800 -1030.62031686524 -1.593000330358 -1030.66348883663 -0.043171971392 -1030.66742372082 -0.003934884187 -1030.67897297969 -0.011549258873 -1030.68059684542 -0.001623865731 -1030.68072999810 -0.000133152678 -1030.68073960393 -0.000009605825 -1030.68093864737 -0.000199043447 -1030.68094061247 -0.000001965093 -1030.68093987800 0.000000734470 -1030.68093998456 -0.000000106569 -1030.68094297006 -0.000002985494 -1030.68094303622 -0.000000066165 -1030.68094303789 -0.000000001669 -1030.68094303818 -0.000000000286 -1030.68094303820 -0.000000000024 -1030.68094304 21 1.027363587316e+03 -5.977268692778e+03 2.133410336777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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. -2.76243816e+00 4.37780255e-01 1.39579857e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009666044 0.014589192 0.027353385 0.004357332 -0.017433139 -0.033674302 0.007124782 -0.050360381 0.012022967 0.031061780 0.036345149 -0.020242113 -0.000779531 -0.005819991 -0.018197540 0.000214862 0.000225324 -0.000147963 -0.000090468 0.004638249 -0.001706000 -0.008103879 0.016630209 -0.003717597 0.008498358 -0.001064321 0.014414579 -0.007906116 -0.003839772 0.016348013 -0.029068365 -0.004850825 -0.024819903 -0.005883874 -0.000170845 -0.003897385 0.004179786 0.002000973 0.007238871 0.000799737 -0.004877474 -0.010592112 0.011733051 0.014039087 0.022400917 0.010510042 0.003070101 0.003786935 -0.029636533 0.011653771 0.007539434 0.007730314 -0.011294278 0.000576665 0.011935425 0.004150604 -0.005224358 -0.005810694 -0.019206252 0.006924615 0.004826415 0.019398818 -0.007452992 -0.023878591 0.008467269 0.005344755 0.002454376 -0.000331671 -0.007681220 -0.001701936 -0.004501799 -0.004802273 0.004272020 0.004874586 0.002850552 0.005199872 -0.003385564 0.001241881 -0.004397455 -0.003784374 0.002720368 -0.004062759 0.003462869 0.003407639 0.000651565 -0.006889150 -0.005900507 -0.005215666 0.002423573 0.004270540 -0.001650718 -0.003133288 -0.005332876 0.000530789 0.004436769 -0.003883503 0.003103488 -0.001531875 0.007010613 0.000846635 -0.008152474 0.011151702 0.005201564 -0.000751444 -0.002906895 -0.005497014 -0.001016424 -0.002093578 -0.005299980 -0.000378503 0.004093636 -0.003801371 0.005288454 0.003159992 -0.004330723 -0.002789144 0.002309859 -0.002211600 0.005067284 -0.000739801 0.007103812 -0.003178660 -0.001366536 0.007325227 -0.002020634 -0.001788465 0.050360381 0.011320929 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1030.71087963774 -1030.71110489766 -0.000225259919 -1030.71110423030 0.000000667365 -1030.71125243655 -0.000148206257 -1030.71121821992 0.000034216630 -1030.71125587914 -0.000037659220 -1030.71125457239 0.000001306757 -1030.71125461238 -0.000000039993 -1030.71125661779 -0.000002005408 -1030.71125664996 -0.000000032171 -1030.71125665010 -0.000000000143 -1030.71125665015 -0.000000000048 -1030.71125665 12 1.025821543307e+03 -5.884319541374e+03 2.088115243457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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. (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 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 -18.816538 -18.798419 -18.798273 -18.772517 -14.209154 -13.993784 -10.043122 -9.976073 -9.962351 -9.953694 -9.940291 -9.938662 -9.937036 -9.936547 -9.932523 -9.931167 -9.930339 -9.915788 -9.904878 -9.900287 -9.899460 -9.899348 -1.107293 -1.017965 -0.951836 -0.942026 -0.860980 -0.820587 -0.761764 -0.737131 -0.708538 -0.707352 -0.691923 -0.689488 -0.630947 -0.623865 -0.594501 -0.581702 -0.560842 -0.541984 -0.534232 -0.505528 -0.495177 -0.484223 -0.466811 -0.466171 -0.461826 -0.453048 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85923 0.95221 0.90636 1.03772 1.18742 1.18443 0.23378 0.37294 0.40456 1.13253 0.85916 0.97513 0.85986 1.24760 1.05015 1.07956 0.43168 0.26320 0.34150 1.13276 0.85883 0.99131 0.93077 1.18304 1.08966 1.01283 0.37747 0.30870 0.32333 1.13276 0.85883 0.99105 0.93061 1.22843 0.90708 1.15040 0.40286 0.21085 0.39827 1.15949 0.83075 0.83590 0.78164 0.93577 0.89479 1.15608 0.10138 0.02501 0.35428 1.15967 0.83046 0.89551 0.64545 0.99357 0.94584 0.96720 0.21399 0.07259 0.24950 1.17440 0.81396 0.73245 0.60491 0.84397 0.91633 0.82244 0.03231 0.20799 0.05402 1.17443 0.81404 0.73287 0.58814 0.88971 0.80556 0.87416 0.12504 0.02229 0.08775 1.17431 0.81423 0.72334 0.62697 0.86475 0.90015 0.88900 0.12282 0.19893 0.16272 1.17432 0.81423 0.72424 0.62562 0.88272 0.91266 0.85350 0.17971 0.21261 0.10067 1.17452 0.81389 0.74974 0.58350 0.76146 0.91713 0.84301 0.04269 0.01834 0.12383 1.17431 0.81418 0.72490 0.63323 0.85335 0.89715 0.90530 0.10752 0.14222 0.18460 1.17426 0.81419 0.72272 0.64290 0.87731 0.87179 0.92381 0.11418 0.14561 0.19377 1.17429 0.81430 0.73451 0.69564 0.90757 0.83362 0.93625 0.20405 0.12904 0.22106 1.17465 0.81395 0.80726 0.24859 0.82285 0.80773 0.80089 0.06421 0.07330 0.09526 1.17418 0.81412 0.72106 0.74334 0.86875 0.95237 0.88987 0.10481 0.24746 0.15428 1.17445 0.81397 0.76098 0.40019 0.85034 0.90822 0.80321 -0.03117 -0.20888 0.05974 1.17438 0.81403 0.75229 0.57309 0.87147 0.93801 0.80619 0.07296 0.18558 0.13842 1.17439 0.81405 0.75269 0.56232 0.87843 0.91043 0.82382 0.13721 0.11629 0.22603 1.17439 0.81403 0.75587 0.56119 0.88491 0.90893 0.81887 0.13155 0.10189 0.20056 1.17439 0.81404 0.75605 0.55731 0.87625 0.93986 0.79689 0.12757 0.14753 0.15999 1.17440 0.81401 0.76857 0.36790 0.79016 0.93952 0.84282 0.00859 -0.18157 0.10488 0.51792 0.20381 0.51968 0.24845 0.51296 0.26076 0.51606 0.25153 0.51629 0.25029 0.51449 0.27185 0.51136 0.21594 0.51391 0.28415 0.51225 0.26474 0.51367 0.26077 0.51306 0.26708 0.51214 0.29135 0.51265 0.25152 0.51307 0.25695 0.50377 0.24634 0.50979 0.24344 0.50960 0.21291 0.51446 0.24014 0.50655 0.20690 0.50667 0.20715 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.271085 -0.240373 -0.208702 -0.211141 -0.075096 0.026209 -0.202784 -0.113978 -0.477216 -0.480277 -0.028106 -0.436759 -0.480543 -0.650333 0.291306 -0.670234 0.468950 -0.326430 -0.395666 -0.352184 -0.349886 0.370708 0.278271 0.231878 0.226285 0.232412 0.233426 0.213657 0.272698 0.201945 0.223008 0.225562 0.219864 0.196515 0.235828 0.229980 0.249888 0.246776 0.277491 0.245408 0.286549 0.286181 0.00000 -2.80202481e+00 -2.34515071e-03 1.46508708e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1220 -0.0060 3.7239 8.0368 -156.9859 -129.8426 -130.0486 -8.5650 12.8190 0.8805 -18.0269 9.1164 8.9105 -8.5650 12.8190 0.8805 -387.9211 -7.7709 3.7960 -13.8215 -92.2444 91.3996 -4.5614 -1.5989 10.6961 27.1325 -14821.1705 -1350.5301 -876.7062 -1361.8318 987.2622 -945.7844 95.7079 342.1308 52.0156 -2454.3891 -2471.5264 -365.8688 125.6973 142.7699 -320.1892 0 -1030.7112567 7.155E-9 8.187E-6 -13.4025521,6.777831,6.6247212,-6.3678708,9.5306173,0.6546423 C01 [X(C16H20N2O4)] -2.8020248 -0.0023452 1.4650871 @ 0.000010265 -0.000002349 0.000011149 -0.000006665 -0.000002086 -0.000013167 -0.000009809 0.000006786 -0.000010097 -0.000001116 -0.000013544 -0.000004445 0.000001716 0.000008239 0.000005457 0.000012535 0.000001780 -0.000007544 -0.000006566 0.000002476 -0.000003633 -0.000003294 0.000001909 0.000003368 0.000003511 0.000000248 0.000002582 0.000000516 0.000002015 0.000014779 -0.000011091 0.000007763 -0.000008993 -0.000001749 0.000014210 0.000011932 0.000005752 0.000001687 0.000015308 -0.000003179 0.000010035 -0.000004801 0.000002270 -0.000005839 -0.000007585 0.000005712 -0.000013941 -0.000012755 -0.000001065 0.000002437 -0.000004905 -0.000000506 -0.000008106 -0.000013344 0.000001656 -0.000018718 0.000001397 -0.000005321 -0.000009206 -0.000007640 0.000010040 -0.000005322 -0.000004988 -0.000006609 -0.000003750 -0.000004254 0.000002419 -0.000001225 -0.000006472 -0.000001578 0.000015323 0.000007454 0.000003461 -0.000008556 0.000004226 0.000002225 -0.000010301 -0.000001102 0.000002163 0.000001734 0.000009986 0.000004576 0.000000027 0.000013323 -0.000001245 0.000007897 0.000001871 -0.000000128 0.000012525 0.000019993 -0.000004335 0.000016680 0.000010147 -0.000003586 0.000009401 0.000011823 0.000001975 0.000001619 0.000016238 -0.000001069 0.000003862 -0.000005684 -0.000006076 0.000007766 -0.000013324 -0.000006151 0.000014342 -0.000004034 -0.000000780 -0.000012575 -0.000004119 0.000004338 -0.000013813 0.000003332 0.000001348 -0.000002431 -0.000016013 0.000005269 -0.000010381 0.000006516 -0.000001881 0.000001306 -0.000019366 0.000002052 -0.000009926 0.000007387 284.1821999999998 AuxInfo=1/0/N:14,18,19,20,21,10,12,9,13,16,17,8,22,7,11,15,5,6,2,3,4,1/E:(2,3)(4,5)(20,21)/CRV:2.3,3.3,4.3,5.3,11.3,13.3,16.3,19.1,20.1,21.1/rA:42OO1O1O1NNCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s7;s8s9;s1s7;s8;s11s12;s5;s1s2;s15;s16;s17;s17;s18;s19;s6s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000102880 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:14,18,19,20,21,10,12,9,13,16,17,8,22,7,11,15,5,6,2,3,4,1/E:(2,3)(4,5)(20,21)/CRV:2.3,3.3,4.3,5.3,11.3,13.3,16.3,19.1,20.1,21.1/rA:42OO1O1O1NNCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s7;s8s9;s1s7;s8;s11s12;s5;s1s2;s15;s16;s17;s17;s18;s19;s6s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10746.inp" -scrdir="/scratch/" chk=000102880-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 000102880 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000418 0.000086 0.069461 0.026600 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.773446e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1739.6714926336 260 608 260 81 81 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 0 284.1821999999998 AuxInfo=1/0/N:14,18,19,20,21,10,12,9,13,16,17,8,22,7,11,15,5,6,2,3,4,1/E:(2,3)(4,5)(20,21)/CRV:2.3,3.3,4.3,5.3,11.3,13.3,16.3,19.1,20.1,21.1/rA:42OO1O1O1NNCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s7;s8s9;s1s7;s8;s11s12;s5;s1s2;s15;s16;s17;s17;s18;s19;s6s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337002 0.000000 8.033490 7.122855 0.000000 7.987550 7.726055 2.280904 0.000000 3.774939 4.364736 11.038728 11.352049 0.000000 7.343509 6.771304 1.291725 1.292274 10.586683 0.000000 2.512937 3.297723 10.115516 10.343638 1.496564 9.590574 0.000000 4.177419 5.398859 11.739906 11.792542 1.500973 11.163654 2.323967 0.000000 3.088568 4.425057 11.067175 11.056464 2.444613 10.412482 1.567351 2.473452 0.000000 4.138335 5.651925 12.111439 12.008147 2.440972 11.432860 2.468007 1.572402 1.566413 0.000000 1.510487 2.804844 8.938849 9.041478 2.416181 8.356529 1.550257 2.868995 2.590661 3.270172 0.000000 3.814562 5.298711 10.914176 10.820496 2.449437 10.287860 2.901459 1.548218 3.273693 2.591062 2.549603 0.000000 2.424942 4.232018 9.596032 9.409033 2.923236 8.898826 2.560540 2.556363 3.000935 3.012842 1.536849 1.553361 0.000000 4.968631 5.144745 12.053109 12.530211 1.481076 11.686642 2.495768 2.509587 3.142544 3.136307 3.755628 3.787965 4.390693 0.000000 1.387892 1.253379 7.133922 7.363357 4.494016 6.564424 3.210167 5.231047 3.999580 5.250556 2.475758 4.993259 3.691207 5.471582 0.000000 2.401322 2.472319 6.529335 6.526899 5.912320 5.820589 4.533696 6.512040 4.980332 6.295754 3.815867 6.209728 4.772666 6.869454 1.530443 0.000000 3.432593 3.149495 5.032760 5.032567 6.963100 4.294594 5.712437 7.567369 6.332486 7.540225 4.732897 7.035265 5.558781 7.995505 2.536031 1.526093 0.000000 4.256618 3.165039 4.185088 4.807137 7.361657 3.781285 6.238519 8.166865 7.108607 8.330606 5.311135 7.670634 6.303665 8.283617 3.111733 2.560234 1.421100 0.000000 4.168021 4.434497 4.804125 4.183262 7.862823 3.778847 6.633271 8.254618 7.095204 8.174093 5.500920 7.534448 6.000774 9.017265 3.644182 2.553568 1.418638 2.449387 0.000000 5.467977 4.441668 2.778804 3.654474 8.541841 2.496668 7.504080 9.312374 8.419267 9.569085 6.457980 8.675367 7.316467 9.504601 4.433332 3.856113 2.457642 1.407057 2.831463 0.000000 5.401874 5.429797 3.651258 2.775193 8.983530 2.493486 7.840730 9.392862 8.410610 9.434819 6.619191 8.557122 7.058096 10.158008 4.828008 3.854703 2.459887 2.836037 1.408877 2.469098 0.000000 5.932111 5.409437 2.380776 2.381204 9.269095 1.482941 8.203276 9.856973 8.980008 10.050366 7.018474 9.064984 7.636356 10.358028 5.123853 4.337683 2.811660 2.426470 2.423894 1.412814 1.411194 0.000000 2.764756 2.751129 9.833073 10.253800 2.146140 9.401505 1.102482 3.308098 2.248728 3.404001 2.178519 3.941009 3.504724 2.640399 2.963129 4.287472 5.486398 5.847176 6.581777 7.157045 7.776140 8.004590 0.000000 5.267092 6.361594 12.684577 12.776501 2.143053 12.143462 3.300983 1.104143 3.402073 2.241599 3.909538 2.186797 3.514174 2.641995 6.286418 7.600014 8.634451 9.181758 9.324579 10.302296 10.433571 10.866190 4.175162 0.000000 2.659824 4.375500 10.602711 10.414436 3.356020 9.853186 2.221860 3.244819 1.104299 2.237565 2.681277 3.642085 2.958539 4.211277 3.660917 4.367136 5.737882 6.683676 6.361898 7.979809 7.712888 8.411092 2.821449 4.240290 0.000000 3.848177 4.810059 11.637220 11.716279 2.988028 11.022218 2.208868 3.234498 1.104113 2.220221 3.493491 4.277688 4.089483 3.183545 4.503918 5.391333 6.832755 7.556052 7.689640 8.919908 9.036856 9.564305 2.440799 3.983345 1.778567 0.000000 5.123811 6.459595 13.111591 13.055022 2.969425 12.455073 3.211382 2.216012 2.216977 1.104576 4.263429 3.495947 4.101343 3.156205 6.142015 7.173953 8.484213 9.248468 9.167391 10.523445 10.454384 11.055298 3.967778 2.432254 2.984124 2.363816 0.000000 4.342759 6.190866 12.250361 11.942057 3.363627 11.478327 3.254701 2.230610 2.233767 1.104622 3.665708 2.686060 2.997150 4.209623 5.598286 6.482073 7.674026 8.598655 8.125387 9.787620 9.373969 10.119019 4.251466 2.820147 2.412243 2.971159 1.779502 0.000000 2.129718 2.495877 8.455760 8.776173 2.637724 8.003917 2.162867 3.386297 3.525817 4.130893 1.103936 2.974385 2.212692 3.877241 2.596339 4.058117 4.719885 5.015798 5.582343 6.065528 6.548411 6.740640 2.460189 4.282617 3.742516 4.321194 5.059002 4.615466 0.000000 4.565393 6.277246 11.575020 11.300060 3.426135 10.874768 3.855671 2.195712 3.887652 2.901111 3.489675 1.106740 2.187070 4.647271 5.842117 6.927152 7.726479 8.466980 8.066133 9.426193 9.067786 9.686363 4.935493 2.529130 4.122949 4.885810 3.708538 2.605918 3.995953 0.000000 4.310489 5.426269 10.790598 10.837790 2.662375 10.261936 3.400835 2.160749 4.127039 3.527364 2.934161 1.105497 2.195164 3.912168 5.322430 6.636818 7.305961 7.766985 7.845370 8.676906 8.750559 9.119200 4.296719 2.482682 4.580686 5.071986 4.327817 3.751871 2.944731 1.787397 0.000000 2.759295 4.455680 8.977702 8.704059 3.825485 8.263332 3.507936 3.508235 4.071865 4.087516 2.179209 2.202555 1.104721 5.306211 3.897112 4.857253 5.351092 6.058933 5.622073 6.904896 6.524869 7.098496 4.331945 4.351828 3.911570 5.152796 5.170630 3.957611 2.479570 2.613305 2.467375 0.000000 2.503437 4.674334 9.926590 9.539766 3.526084 9.120122 2.911551 2.935852 2.777987 2.811625 2.155298 2.190906 1.106560 4.899166 3.888817 4.704045 5.611546 6.560625 5.919104 7.613586 7.066752 7.818754 3.866830 3.911706 2.407829 3.859694 3.899629 2.483087 3.084747 2.436774 3.094000 1.774444 0.000000 5.316667 5.661185 12.707180 13.103505 2.195171 12.284758 2.823226 2.834365 2.914930 2.903478 4.279790 4.300271 4.858398 1.116493 5.859324 7.131764 8.391390 8.788277 9.397293 10.076347 10.618458 10.905046 2.948828 2.939991 4.010228 2.635416 2.598233 3.996342 4.624294 5.024774 4.649120 5.876317 5.140062 0.000000 5.054082 4.722585 11.634664 12.292851 2.117026 11.365760 2.765142 3.447475 3.684715 4.041878 3.972784 4.543377 4.913204 1.104127 5.273474 6.679338 7.752087 7.876401 8.890216 9.087154 9.988052 10.056115 2.465819 3.684326 4.677988 3.601025 4.122423 5.118136 3.889916 5.505196 4.553403 5.749141 5.490891 1.797287 0.000000 5.846093 6.030061 12.757892 13.264627 2.117185 12.426426 3.436794 2.785558 4.053485 3.688057 4.506613 4.009250 4.919890 1.104358 6.401117 7.841841 8.895386 9.135434 9.886098 10.297098 10.976370 11.144875 3.680739 2.479064 5.123785 4.156581 3.587570 4.686112 4.514059 4.761583 3.933788 5.758002 5.510567 1.796844 1.783943 0.000000 3.161523 2.728653 6.875700 7.045528 6.302221 6.268122 4.881294 7.029298 5.256317 6.704314 4.476066 6.936590 5.584996 7.063913 2.132570 1.106588 2.161390 2.852814 3.265156 4.177693 4.474177 4.813809 4.424327 8.100126 4.698334 5.446981 7.470998 6.987017 4.715664 7.701315 7.386414 5.802778 5.492594 7.229511 6.763959 8.092081 0.000000 2.406643 3.324026 7.152939 6.814004 6.053969 6.292315 4.638541 6.417193 4.767130 6.008081 3.915265 6.071495 4.590156 7.084957 2.158968 1.100639 2.175070 3.469714 2.637503 4.632107 4.044484 4.835988 4.595654 7.521223 3.957639 5.226944 6.895660 6.027295 4.406766 6.647440 6.645003 4.700387 4.277273 7.243269 7.052385 8.060060 1.790717 0.000000 4.241870 2.590588 4.849122 5.780431 6.927694 4.666515 5.856259 7.897550 6.841112 8.113394 5.126098 7.567560 6.315524 7.700848 2.936259 2.756019 2.176847 1.094796 3.438642 2.172898 3.930678 3.423706 5.307383 8.875155 6.560568 7.189767 8.963460 8.517198 4.734758 8.459890 7.617656 6.204133 6.665050 8.218891 7.179242 8.552927 2.798528 3.820891 0.000000 4.097750 4.889614 5.773878 4.840023 7.857791 4.659305 6.594087 8.073182 6.829377 7.840496 5.484797 7.337847 5.785902 9.057705 3.884159 2.752792 2.179248 3.442313 1.095483 3.926938 2.168686 3.418331 6.671621 9.150927 5.979269 7.447876 8.828241 7.664091 5.764914 7.751554 7.775655 5.444238 5.514987 9.349695 9.049475 9.936720 3.510637 2.373796 4.342979 0.000000 6.264069 4.928507 2.434269 3.976562 9.052601 2.693708 8.106342 9.927696 9.137192 10.286353 7.118570 9.325757 8.050238 9.929825 5.159228 4.748080 3.458596 2.189878 3.924184 1.093066 3.448510 2.170178 7.677734 10.874282 8.789675 9.601443 11.216265 10.579967 6.595565 10.128494 9.227701 7.637141 8.445524 10.557457 9.419726 10.678677 4.956668 5.611888 2.531533 5.019646 0.000000 6.161851 6.434398 3.972559 2.429156 9.773520 2.690048 8.646706 10.059215 9.122255 10.065474 7.373247 9.131493 7.634124 11.006057 5.746680 4.745203 3.460829 3.928745 2.193277 3.449116 1.093055 2.169249 8.669428 11.091124 8.360061 9.790469 11.101431 9.899908 7.361022 9.536450 9.348590 7.025936 7.564907 11.451196 10.903002 11.805907 5.390742 4.747183 5.023410 2.526554 4.333377 0.000000 C16H20N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:14,18,19,20,21,10,12,9,13,16,17,8,22,7,11,15,5,6,2,3,4,1/E:(2,3)(4,5)(20,21)/CRV:2.3,3.3,4.3,5.3,11.3,13.3,16.3,19.1,20.1,21.1/rA:42OO1O1O1NNCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s7;s8s9;s1s7;s8;s11s12;s5;s1s2;s15;s16;s17;s17;s18;s19;s6s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8169505 0.0926039 0.0910188 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= 14878 NPrTT= 75988 LenC2= 12015 LenP2D= 37985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.51D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 244 244 244 244 244 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1030.17537456023 -1030.26424365620 -0.088869095969 -1028.07375448652 2.190489169673 -1030.39817488697 -2.324420400447 -1029.08872723339 1.309447653582 -1030.65532185186 -1.566594618469 -1030.67239491738 -0.017073065520 -1030.69326239303 -0.020867475654 -1030.70927272945 -0.016010336422 -1030.71075068587 -0.001477956418 -1030.71092501056 -0.000174324683 -1030.71093806115 -0.000013050592 -1030.71128724762 -0.000349186477 -1030.71128780047 -0.000000552850 -1030.71128552468 0.000002275790 -1030.71128689961 -0.000001374926 -1030.71129105966 -0.000004160052 -1030.71129117844 -0.000000118780 -1030.71129118165 -0.000000003211 -1030.71129118188 -0.000000000229 -1030.71129118189 -0.000000000011 -1030.71129118196 -0.000000000064 -1030.71129118 22 1.025821446243e+03 -5.884319068929e+03 2.088114838870e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224986 IEndB= 224986 NGot= 402653184 MDV= 402512699 LenX= 402512699 LenY= 402444658 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= 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= 402652500 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= 690000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 4.54D+02 1.15D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 5.76D+02 7.50D+00. 126 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 1.23D+00 1.34D-01. 126 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 9.57D-04 3.48D-03. 82 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 1.50D-07 3.54D-05. 11 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 1.61D-11 5.87D-07. 2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 5.65D-15 9.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 599 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.653 10.720 181.129 -21.602 15.396 151.717 412.734 28.661 408.384 -59.738 80.965 288.961 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5132.800S 2017-07-30T13:10:16.000+02:00 -18.81655 -18.79842 -18.79827 -18.77252 -14.20915 -13.99380 -10.04312 -9.97608 -9.96236 -9.95369 -9.94029 -9.93866 -9.93704 -9.93654 -9.93254 -9.93116 -9.93035 -9.91579 -9.90489 -9.90029 -9.89946 -9.89935 -1.10729 -1.01797 -0.95183 -0.94203 -0.86099 -0.82059 -0.76176 -0.73714 -0.70854 -0.70735 -0.69193 -0.68949 -0.63095 -0.62387 -0.59451 -0.58170 -0.56085 -0.54199 -0.53424 -0.50553 -0.49518 -0.48423 -0.46681 -0.46617 -0.46183 -0.45305 -0.44484 -0.43371 -0.43010 -0.42017 -0.41695 -0.41001 -0.40414 -0.39516 -0.38131 -0.37511 -0.37027 -0.36727 -0.36349 -0.35918 -0.35153 -0.34545 -0.33486 -0.33316 -0.32951 -0.31502 -0.30216 -0.29690 -0.29067 -0.28451 -0.27948 -0.26802 -0.26398 -0.25817 -0.25510 -0.25432 -0.23684 -0.23635 -0.17361 -0.13685 -0.06652 -0.06405 -0.04451 0.03730 0.05576 0.06456 0.07080 0.08280 0.08991 0.09174 0.09546 0.09952 0.10343 0.11124 0.11268 0.11898 0.12760 0.13039 0.13567 0.13715 0.13849 0.14437 0.14888 0.15265 0.15527 0.15630 0.15965 0.16258 0.16977 0.17811 0.18112 0.18693 0.19064 0.19670 0.20148 0.20864 0.21040 0.21517 0.22273 0.23321 0.24195 0.25105 0.26132 0.26346 0.26589 0.27610 0.28022 0.28517 0.28817 0.29673 0.29947 0.30630 0.30983 0.31505 0.32733 0.32906 0.32969 0.33249 0.33456 0.34521 0.35251 0.35900 0.36178 0.36711 0.37170 0.37358 0.38106 0.39691 0.40299 0.40889 0.41274 0.41931 0.42309 0.42827 0.43928 0.44545 0.45497 0.45790 0.46468 0.47086 0.47418 0.48221 0.49154 0.49978 0.50756 0.52317 0.53415 0.54005 0.54622 0.56376 0.58320 0.59609 0.60147 0.60751 0.62471 0.63000 0.64551 0.65731 0.66521 0.67698 0.68150 0.70928 0.73318 0.73649 0.75014 0.78065 0.80324 0.81476 0.82737 0.83558 0.84219 0.84846 0.87370 0.88824 0.89265 0.89523 0.90187 0.92231 0.93594 0.94193 0.96447 0.97223 0.99427 1.00380 1.01404 1.02283 1.03585 1.03882 1.07454 1.08416 1.08811 1.10046 1.11669 1.11830 1.13857 1.14119 1.17931 1.18370 1.19802 1.22891 1.24084 1.25126 1.26395 1.29735 1.33424 1.34758 1.36899 1.40823 1.44165 1.45044 1.51847 1.54333 1.54687 1.66764 1.74078 1.77402 22.25103 22.42207 22.43906 22.51834 22.54968 22.55962 22.58090 22.59114 22.59923 22.63327 22.63963 22.65815 22.67963 22.68375 22.69292 22.75012 31.34362 31.55093 41.44994 41.51193 41.53285 41.55450 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.271044 -0.240496 -0.208684 -0.211123 -0.075129 0.026196 -0.202874 -0.114103 -0.477163 -0.480088 -0.028294 -0.436599 -0.480381 -0.650267 0.291480 -0.670417 0.469085 -0.326458 -0.395672 -0.352170 -0.349897 0.370595 0.278286 0.231907 0.226279 0.232384 0.233370 0.213620 0.272715 0.201924 0.222948 0.225542 0.219819 0.196504 0.235825 0.229977 0.249927 0.246828 0.277500 0.245412 0.286555 0.286181 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 O O O O N N C C C C C C C C C C C C C C C C -0.271044 -0.240496 -0.208684 -0.211123 -0.075129 0.026196 0.075412 0.117804 -0.018500 -0.033097 0.244421 -0.011727 -0.035020 0.012038 0.291480 -0.173662 0.469085 -0.048958 -0.150261 -0.065615 -0.063716 0.370595 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