Gaussian 09 GINC-KIMIK2077 CBGUSER 000103517 EM64L-G09RevD.01 29-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 273.13916099999983 0 1 AuxInfo=1/0/N:19,20,14,15,12,13,18,16,17,10,11,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,17.1,20.4/rA:46P4OOO1NCCCC3C3C3CCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s5s7;s6;s9;s9;s2;s3;s5;s5;s10;s11;s16s17;s12;s13;s6;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17400.inp" -scrdir="/scratch/" chk=000103517.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 000103517 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 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R46 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 19 20 20 20 2 3 4 6 12 13 8 14 15 7 9 21 8 22 23 24 25 10 11 16 26 17 27 19 28 29 20 30 31 32 33 34 35 36 37 18 38 18 39 40 41 42 43 44 45 46 1.6077 1.6073 1.4842 1.8277 1.4166 1.4165 1.459 1.4635 1.4637 1.5381 1.5156 1.0972 1.5295 1.0963 1.0957 1.0988 1.0924 1.3831 1.383 1.3949 1.0832 1.3948 1.0859 1.5139 1.0945 1.0942 1.5138 1.0924 1.0937 1.0958 1.0958 1.0961 1.0943 1.0972 1.0961 1.395 1.0862 1.3947 1.0861 1.0861 1.0951 1.095 1.0935 1.0951 1.095 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 2 2 2 3 3 4 1 1 8 8 14 1 1 1 7 7 9 6 6 6 8 8 22 5 5 5 7 7 24 6 6 10 9 9 16 9 9 17 2 2 2 19 19 28 3 3 3 20 20 30 5 5 5 32 32 33 5 5 5 35 35 36 10 10 18 11 11 18 16 16 17 12 12 12 41 41 42 13 13 13 44 44 45 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 6 4 6 6 12 13 14 15 15 7 9 21 9 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 11 11 16 26 26 17 27 27 19 28 29 28 29 29 20 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 18 38 38 18 39 39 17 40 40 41 42 43 42 43 43 44 45 46 45 46 46 104.8114 116.1135 103.4584 115.1383 103.7423 112.1807 119.5645 121.8276 110.5852 110.5807 110.3277 111.6999 112.2561 107.2709 110.6449 107.5188 107.17 112.1103 112.2897 105.1124 112.1899 109.9373 104.669 110.2368 110.808 107.9318 109.3328 111.9951 106.4787 119.1398 119.1356 121.7245 119.1293 124.011 116.813 119.1449 121.4108 119.4443 109.0088 109.1028 109.4982 110.1814 110.3215 108.7087 109.0115 110.1848 109.7601 109.0705 109.993 108.8091 110.6084 110.6405 112.1786 106.4606 108.3718 108.3756 111.9643 110.284 112.6022 104.6498 109.4693 107.4797 119.9981 120.048 119.9516 119.9962 120.0066 119.9971 120.007 119.9916 120.0013 110.6108 110.5727 110.9473 106.8875 108.8586 108.8515 110.5909 110.6057 110.9523 106.9179 108.8318 108.8297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 6 2 4 6 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 14 14 14 15 15 15 8 8 8 15 15 15 8 8 8 14 14 14 1 1 1 9 9 9 21 21 21 1 1 7 7 21 21 6 6 6 22 22 22 23 23 23 6 6 11 11 6 6 10 10 9 9 26 26 9 9 27 27 2 2 2 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 10 10 38 38 11 11 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 12 12 12 13 13 13 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 12 12 12 13 13 13 7 9 21 7 9 21 7 9 21 19 28 29 20 30 31 7 24 25 7 24 25 32 33 34 32 33 34 35 36 37 35 36 37 8 22 23 8 22 23 8 22 23 10 11 10 11 10 11 5 24 25 5 24 25 5 24 25 16 26 16 26 17 27 17 27 18 38 18 38 18 39 18 39 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 17 40 17 40 16 40 16 40 -71.5834 56.6579 179.9992 -48.2187 -177.0473 59.9912 169.1554 -65.8944 51.5746 59.9395 -175.1102 -57.6413 -64.9488 60.0015 177.4704 179.9991 -59.6384 59.2256 -179.9999 -60.3393 59.4671 178.7593 -60.0724 56.1542 -58.7333 62.4349 178.6615 -176.8771 -59.1578 61.9963 60.4679 178.1873 -60.6587 73.3752 -170.5342 -50.4859 -163.9671 -47.8766 72.1717 -175.5121 57.1068 -56.1085 58.6467 -68.7344 178.0502 -58.0804 174.5385 61.3232 -95.5228 84.4922 30.0059 -149.9791 146.9482 -33.0368 179.9204 57.8762 -59.8936 -52.6451 -174.6893 67.5409 63.3873 -58.6568 -176.4267 -179.9829 2.5863 0.0017 -177.4291 179.9887 0.032 0.0041 -179.9526 -0.0019 -179.4453 177.612 -1.8314 -0.0096 179.9688 179.9479 -0.0737 58.8573 -59.3497 179.7711 -60.8391 -179.0462 60.0746 179.1251 60.918 -59.9612 59.1393 -59.1135 -179.9908 -61.2095 -179.4623 59.6604 179.5291 61.2763 -59.601 -0.0036 -179.8641 179.4403 -0.4202 0.0095 179.87 -179.969 -0.1085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 276 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 46 46 46 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= 15576 NPrTT= 76742 LenC2= 13865 LenP2D= 42533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 9.23D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00071730 0.00000032 0.00000022 0.00000000 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 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 3.29396 3.30918 3.00642 3.58395 2.82075 2.81314 2.79639 2.79218 2.79065 2.93685 2.87715 2.09243 2.91711 2.08821 2.09050 2.12683 2.08962 2.68418 2.67845 2.66771 2.07083 2.67068 2.07285 2.88449 2.08988 2.09180 2.88575 2.09796 2.09073 2.08781 2.08712 2.11755 2.08441 2.08702 2.11917 2.67363 2.07077 2.67158 2.07095 2.07075 2.08473 2.08566 2.09021 2.08486 2.08430 2.09032 1.82622 2.01932 1.76982 1.93156 1.84234 2.05152 2.07243 2.09444 1.95410 1.98241 1.95125 1.89466 1.92932 1.82064 1.99593 1.90728 1.90775 1.93942 1.92659 1.90100 1.89679 1.92921 1.86966 1.96598 1.94970 1.87784 1.90449 1.89739 1.86485 2.10829 2.09752 2.07710 2.09937 2.08854 2.09498 2.10620 2.08592 2.09106 1.85778 1.90049 1.89769 1.95851 1.95161 1.89614 1.85550 1.90963 1.90821 1.93869 1.95465 1.89648 1.91276 1.91415 1.98148 1.88483 1.88257 1.88541 1.93035 1.90854 1.97278 1.87652 1.88779 1.88489 2.10140 2.08827 2.09351 2.09498 2.09215 2.09606 2.08728 2.09829 2.09761 1.92803 1.93435 1.91817 1.89402 1.89595 1.89243 1.93161 1.92629 1.92279 1.88922 1.89571 1.89736 -1.80496 0.32506 2.56533 -0.66458 -2.85107 1.19503 2.93208 -1.14877 0.90000 1.03164 -3.04921 -1.00043 -1.13168 1.07066 3.11944 -2.79146 -0.67659 1.38660 2.94338 -1.24488 0.83018 2.86390 -1.26844 0.77305 -1.18873 0.96212 3.00360 -3.04954 -0.98325 1.12752 0.98658 3.05287 -1.11955 1.06060 3.12388 -1.05898 -2.99056 -0.92728 1.17305 -2.97681 1.20063 -0.84750 1.14327 -0.96247 -3.01061 -1.00134 -3.10708 1.12797 -1.08218 2.08482 1.06227 -2.05392 -3.07656 0.09044 -3.06248 1.04487 -0.98297 -0.93925 -3.11508 1.14027 1.10789 -1.06795 -3.09578 -3.10893 0.05872 0.00754 -3.10798 3.10639 -0.03852 -0.01025 3.12802 0.00051 -3.13505 3.11594 -0.01962 0.00488 -3.13831 -3.13338 0.00661 1.06078 -1.03911 -3.13057 -1.01656 -3.11644 1.07528 3.13084 1.03096 -1.06051 1.03896 -1.05199 3.13575 -1.03701 -3.12797 1.05978 3.12209 1.03113 -1.06431 -0.00597 3.13973 3.12958 -0.00791 0.00329 3.14078 -3.13670 0.00079 -0.00005 -0.00024 0.00013 0.00031 0.00002 0.00007 -0.00001 -0.00010 -0.00002 -0.00018 -0.00009 0.00002 0.00006 0.00000 0.00000 -0.00003 0.00001 -0.00004 -0.00004 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00004 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00005 0.00000 -0.00012 -0.00001 0.00000 0.00006 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00011 -0.00014 -0.00002 0.00004 -0.00003 0.00004 -0.00004 0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00005 -0.00001 0.00001 -0.00002 -0.00004 0.00000 -0.00009 0.00007 0.00002 -0.00001 0.00008 -0.00008 -0.00001 0.00000 0.00001 0.00006 0.00002 -0.00003 -0.00007 -0.00002 0.00003 0.00005 -0.00003 0.00001 -0.00002 -0.00005 0.00004 0.00001 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-0.00002 -0.00002 0.00003 0.00002 0.00000 -0.00001 0.00042 0.00044 0.00044 -0.00019 -0.00022 -0.00019 0.00018 0.00013 0.00018 0.00014 0.00008 0.00013 0.00018 0.00012 0.00017 0.00066 0.00068 0.00068 0.00099 0.00102 0.00100 0.00015 0.00016 0.00016 0.00001 0.00003 0.00002 -0.00003 -0.00003 -0.00004 0.00007 0.00007 0.00007 0.00013 0.00013 0.00012 0.00000 0.00000 -0.00001 0.00009 0.00009 0.00009 0.00005 0.00004 0.00004 0.00010 0.00009 0.00009 0.00013 0.00018 0.00010 0.00015 0.00006 0.00011 -0.00024 -0.00025 -0.00024 -0.00025 -0.00025 -0.00025 -0.00024 -0.00025 -0.00025 0.00006 0.00003 0.00001 -0.00002 -0.00006 -0.00009 -0.00001 -0.00004 0.00001 0.00000 0.00003 0.00003 0.00000 0.00000 0.00003 0.00003 0.00013 0.00014 0.00014 0.00011 0.00012 0.00012 0.00010 0.00011 0.00011 0.00005 0.00005 0.00005 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00003 -0.00001 -0.00003 0.00001 0.00003 0.00002 0.00003 3.29395 3.30922 3.00632 3.58387 2.82078 2.81317 2.79654 2.79230 2.79075 2.93689 2.87718 2.09246 2.91712 2.08822 2.09046 2.12687 2.08962 2.68426 2.67850 2.66771 2.07085 2.67073 2.07286 2.88451 2.08993 2.09178 2.88577 2.09800 2.09075 2.08781 2.08712 2.11757 2.08439 2.08701 2.11920 2.67361 2.07078 2.67152 2.07096 2.07076 2.08471 2.08566 2.09023 2.08484 2.08432 2.09034 1.82628 2.01932 1.76981 1.93154 1.84231 2.05152 2.07250 2.09438 1.95405 1.98240 1.95119 1.89463 1.92942 1.82065 1.99585 1.90729 1.90774 1.93945 1.92657 1.90099 1.89679 1.92920 1.86967 1.96603 1.94968 1.87783 1.90449 1.89737 1.86485 2.10833 2.09751 2.07707 2.09936 2.08850 2.09503 2.10619 2.08593 2.09106 1.85779 1.90049 1.89766 1.95852 1.95161 1.89615 1.85548 1.90969 1.90820 1.93869 1.95466 1.89645 1.91277 1.91414 1.98145 1.88483 1.88258 1.88542 1.93037 1.90853 1.97277 1.87652 1.88779 1.88490 2.10141 2.08826 2.09349 2.09498 2.09215 2.09605 2.08730 2.09828 2.09760 1.92799 1.93432 1.91820 1.89405 1.89596 1.89243 1.93159 1.92627 1.92282 1.88924 1.89571 1.89736 -1.80454 0.32550 2.56576 -0.66477 -2.85129 1.19484 2.93226 -1.14864 0.90018 1.03177 -3.04913 -1.00031 -1.13150 1.07078 3.11960 -2.79080 -0.67591 1.38728 2.94437 -1.24386 0.83118 2.86405 -1.26828 0.77320 -1.18871 0.96214 3.00362 -3.04957 -0.98328 1.12748 0.98665 3.05294 -1.11948 1.06073 3.12401 -1.05886 -2.99056 -0.92728 1.17304 -2.97671 1.20072 -0.84741 1.14331 -0.96244 -3.01057 -1.00124 -3.10699 1.12806 -1.08205 2.08500 1.06237 -2.05376 -3.07650 0.09055 -3.06272 1.04463 -0.98321 -0.93950 -3.11534 1.14001 1.10764 -1.06819 -3.09603 -3.10888 0.05875 0.00755 -3.10800 3.10632 -0.03862 -0.01026 3.12798 0.00052 -3.13505 3.11597 -0.01960 0.00489 -3.13831 -3.13335 0.00664 1.06091 -1.03897 -3.13044 -1.01644 -3.11632 1.07540 3.13094 1.03107 -1.06040 1.03901 -1.05195 3.13581 -1.03703 -3.12799 1.05976 3.12210 1.03115 -1.06428 -0.00599 3.13969 3.12956 -0.00794 0.00330 3.14080 -3.13668 0.00082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000309 0.000044 0.003658 0.000717 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.491029e-06 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 R46 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 19 20 20 20 2 3 4 6 12 13 8 14 15 7 9 21 8 22 23 24 25 10 11 16 26 17 27 19 28 29 20 30 31 32 33 34 35 36 37 18 38 18 39 40 41 42 43 44 45 46 1.7431 1.7511 1.5909 1.8965 1.4927 1.4886 1.4798 1.4776 1.4767 1.5541 1.5225 1.1073 1.5437 1.105 1.1062 1.1255 1.1058 1.4204 1.4174 1.4117 1.0958 1.4133 1.0969 1.5264 1.1059 1.1069 1.5271 1.1102 1.1064 1.1048 1.1045 1.1206 1.103 1.1044 1.1214 1.4148 1.0958 1.4137 1.0959 1.0958 1.1032 1.1037 1.1061 1.1033 1.103 1.1061 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 2 2 2 3 3 4 1 1 8 8 14 1 1 1 7 7 9 6 6 6 8 8 22 5 5 5 7 7 24 6 6 10 9 9 16 9 9 17 2 2 2 19 19 28 3 3 3 20 20 30 5 5 5 32 32 33 5 5 5 35 35 36 10 10 18 11 11 18 16 16 17 12 12 12 41 41 42 13 13 13 44 44 45 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 6 4 6 6 12 13 14 15 15 7 9 21 9 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 11 11 16 26 26 17 27 27 19 28 29 28 29 29 20 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 18 38 38 18 39 39 17 40 40 41 42 43 42 43 43 44 45 46 45 46 46 104.6347 115.6983 101.4034 110.6702 105.5582 117.5432 118.7416 120.0026 111.9618 113.5837 111.7984 108.5562 110.5418 104.3147 114.3583 109.279 109.3058 111.1208 110.3854 108.9191 108.6779 110.5355 107.1239 112.6426 111.7094 107.5924 109.1195 108.7127 106.8478 120.7963 120.1792 119.0088 120.2853 119.6645 120.0334 120.6764 119.5144 119.8089 106.4427 108.8903 108.7296 112.2146 111.8191 108.6408 106.3123 109.4138 109.3325 111.0785 111.9934 108.6604 109.5933 109.6726 113.5304 107.993 107.8633 108.0259 110.6012 109.3516 113.0319 107.5165 108.1621 107.9962 120.4011 119.649 119.9491 120.0334 119.8715 120.0951 119.5922 120.2234 120.184 110.4677 110.83 109.9032 108.5195 108.6301 108.4285 110.673 110.3683 110.1679 108.2441 108.6162 108.711 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 3 4 6 2 4 6 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 14 14 14 15 15 15 8 8 8 15 15 15 8 8 8 14 14 14 1 1 1 9 9 9 21 21 21 1 1 7 7 21 21 6 6 6 22 22 22 23 23 23 6 6 11 11 6 6 10 10 9 9 26 26 9 9 27 27 2 2 2 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 10 10 38 38 11 11 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 12 12 12 13 13 13 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 12 12 12 13 13 13 7 9 21 7 9 21 7 9 21 19 28 29 20 30 31 7 24 25 7 24 25 32 33 34 32 33 34 35 36 37 35 36 37 8 22 23 8 22 23 8 22 23 10 11 10 11 10 11 5 24 25 5 24 25 5 24 25 16 26 16 26 17 27 17 27 18 38 18 38 18 39 18 39 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 17 40 17 40 16 40 16 -103.4168 18.6246 146.9825 -38.0779 -163.3545 68.4702 167.9956 -65.82 51.5664 59.1085 -174.707 -57.3206 -64.8403 61.3441 178.7305 -159.939 -38.7659 79.4464 168.6432 -71.3263 47.5657 164.0895 -72.6763 44.2923 -68.109 55.1251 172.0937 -174.7258 -56.336 64.6019 56.5267 174.9165 -64.1456 60.7679 178.985 -60.6753 -171.3463 -53.1292 67.2106 -170.5586 68.7912 -48.5583 65.5045 -55.1457 -172.4952 -57.3725 -178.0227 64.6278 -62.0043 119.4515 60.8633 -117.6809 -176.2742 5.1816 -175.4672 59.8667 -56.3199 -53.8149 -178.481 65.3324 63.4773 -61.1888 -177.3753 -178.1288 3.3646 0.4322 -178.0744 177.9828 -2.2073 -0.5873 179.2226 0.0292 -179.6254 178.5303 -1.1243 0.2797 -179.812 -179.5297 0.3786 60.7781 -59.5364 -179.3687 -58.2444 -178.5589 61.6088 179.3842 59.0697 -60.7626 59.5282 -60.2747 179.6654 -59.4165 -179.2194 60.7208 178.8823 59.0794 -60.9804 -0.3421 179.8931 179.3115 -0.4533 0.1884 179.9533 -179.7196 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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AuxInfo=1/0/N:19,20,14,15,12,13,18,16,17,10,11,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,17.1,20.4/rA:46P4OOO1NCCCC3C3C3CCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s5s7;s6;s9;s9;s2;s3;s5;s5;s10;s11;s16s17;s12;s13;s6;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.743088 0.000000 1.751141 2.765368 0.000000 1.590928 2.823906 2.750336 0.000000 5.320024 6.640292 5.483698 5.848155 0.000000 1.896546 2.818239 2.906019 2.986371 3.880877 0.000000 2.808579 4.183221 3.263224 3.488580 2.516250 1.554113 0.000000 4.216540 5.340821 4.599638 4.981561 1.479788 2.554818 1.543668 0.000000 2.818043 3.264892 4.252182 3.481389 4.461710 1.522520 2.585565 3.136776 0.000000 3.332716 3.969318 4.927565 3.318385 4.888042 2.559310 3.188620 3.842194 1.420407 0.000000 3.899763 3.810939 5.226082 4.754936 5.147243 2.548858 3.659081 3.756135 1.417375 2.445227 0.000000 2.787238 1.492674 3.747238 3.184212 7.965821 4.158307 5.467397 6.708481 4.345824 4.703773 4.861469 0.000000 2.808844 3.114967 1.488649 4.111035 5.978651 3.506649 4.000311 5.018640 4.872365 5.840526 5.523124 4.192318 0.000000 6.605323 7.785741 6.868158 7.161145 1.477559 4.981337 3.816012 2.451201 5.271069 5.672558 5.666456 9.132844 7.247060 0.000000 5.650814 7.042159 5.346051 6.235936 1.476747 4.518131 3.086313 2.473693 5.454010 5.983435 6.204998 8.381715 5.711046 2.446320 0.000000 4.630598 4.965241 6.285764 4.510461 5.853559 3.855147 4.495195 4.877726 2.456189 1.411689 2.819768 5.486660 7.141154 6.379654 7.093993 0.000000 5.058181 4.844696 6.525990 5.655253 6.072298 3.852175 4.842690 4.811780 2.459719 2.827380 1.413265 5.627477 6.887716 6.374096 7.282613 2.444558 0.000000 5.362227 5.347073 6.982569 5.558135 6.386587 4.366087 5.186513 5.294179 2.843987 2.452764 2.448668 5.912585 7.600350 6.704172 7.680636 1.414823 1.413738 0.000000 4.039326 2.418231 5.027246 4.576514 8.880862 5.000106 6.467739 7.514949 4.891676 5.336122 4.987888 1.526406 5.173665 9.912571 9.404090 5.831579 5.520151 5.923640 0.000000 4.075267 4.475190 2.413509 5.101104 6.786065 4.893403 5.089348 6.069394 6.321403 7.211626 7.027516 5.317936 1.527072 8.084414 6.206430 8.552697 8.401419 9.086189 6.347677 0.000000 2.421024 2.848957 3.002013 3.822540 4.174925 1.107265 2.185777 2.770058 2.158428 3.459467 2.609361 4.322260 3.095110 5.165930 4.666822 4.614429 4.020857 4.843278 4.973615 4.531901 0.000000 3.069656 4.601991 3.731208 3.211819 2.712971 2.198361 1.105035 2.167158 2.818508 2.890368 4.077640 5.697139 4.749720 3.995494 3.404902 4.163739 5.062574 5.100615 6.786279 5.762911 3.104921 0.000000 2.858166 4.326919 2.679162 3.603335 2.816365 2.180345 1.106244 2.191974 3.514585 4.153696 4.560174 5.606214 3.372699 4.238558 2.815756 5.512858 5.827612 6.229730 6.724994 4.231431 2.537947 1.778973 0.000000 4.468548 5.349152 4.636768 5.519228 2.165308 2.792299 2.188080 1.125470 3.515030 4.519183 3.828083 6.803469 4.709853 2.848496 2.737064 5.530752 4.983837 5.731242 7.493150 5.745124 2.540206 3.096429 2.536503 0.000000 4.554250 5.509498 5.280316 5.223640 2.098011 2.749262 2.168159 1.105777 2.743994 3.329249 3.162383 6.811405 5.744017 2.553789 3.398820 4.123922 3.991821 4.411379 7.475340 6.929310 3.054072 2.520022 3.092856 1.791878 0.000000 3.118825 4.114315 4.629286 2.664425 4.835602 2.766008 3.066299 3.995391 2.181543 1.095836 3.438836 4.744883 5.760806 5.786792 5.801377 2.177674 3.922972 3.444626 5.634417 7.003381 3.827946 2.458624 3.893471 4.812787 3.695370 0.000000 4.130762 3.851726 5.182029 5.269527 5.277402 2.747378 3.881863 3.833455 2.178073 3.439468 1.096905 5.034402 5.178532 5.758992 6.187825 3.916643 2.177561 3.441191 5.053578 6.665414 2.340516 4.548173 4.625509 3.578696 3.409840 4.345546 0.000000 2.857809 2.126037 4.083428 2.696176 7.940369 4.261110 5.457443 6.760387 4.257869 4.272241 4.945752 1.105919 4.846233 9.112623 8.446023 4.973856 5.567808 5.584480 2.197595 5.953274 4.685867 5.471177 5.691474 7.032170 6.787988 4.171506 5.346259 0.000000 3.172389 2.124731 3.641441 3.504880 8.463900 4.789183 5.959040 7.279141 5.230168 5.611063 5.824092 1.106932 4.002485 9.713445 8.706196 6.490713 6.680442 6.985636 2.193446 4.862900 4.895073 6.205988 5.900484 7.334926 7.520826 5.518222 5.911635 1.797479 0.000000 3.138511 3.512888 2.132435 4.580172 5.276351 3.181894 3.561651 4.294874 4.574893 5.698182 5.085378 4.811183 1.110194 6.440097 5.019841 6.976754 6.489417 7.320841 5.648543 2.187220 2.534900 4.487423 2.980285 3.809679 5.049580 5.746430 4.613552 5.454129 4.821894 0.000000 2.951109 2.601180 2.128518 4.300337 6.763396 3.795143 4.641936 5.650019 4.944135 5.947249 5.420304 3.535772 1.106365 7.972858 6.645538 7.142260 6.714036 7.481606 4.320099 2.195774 3.295373 5.382705 4.210323 5.300336 6.229055 5.983188 5.022883 4.372565 3.314539 1.800714 0.000000 7.415823 8.706560 7.585219 7.840715 2.121005 5.906865 4.609141 3.402761 6.234230 6.502233 6.713545 10.025980 8.024420 1.104822 2.670580 7.188690 7.379882 7.601587 10.879857 8.735799 6.155358 4.634513 4.910376 3.849474 3.571124 6.495378 6.849806 9.955889 10.565209 7.254641 8.823608 0.000000 6.693741 7.785749 7.225604 7.166749 2.121731 4.987501 4.012364 2.675095 4.949505 5.206035 5.239254 9.073401 7.684459 1.104455 3.398762 5.703454 5.733391 5.951658 9.763270 8.667849 5.263613 4.064351 4.676926 3.211132 2.298960 5.425967 5.465176 8.980875 9.756963 6.911283 8.309073 1.787264 0.000000 6.996410 8.020990 7.149775 7.756616 2.181937 5.297133 4.295562 2.805660 5.641039 6.261536 5.820620 9.435050 7.301968 1.120557 2.797173 6.958440 6.564445 7.098479 10.115811 8.117740 5.247474 4.713796 4.636811 2.749994 2.952180 6.503771 5.711861 9.535689 10.005757 6.381455 7.992695 1.798832 1.800393 0.000000 5.005049 6.500148 4.530496 5.501898 2.131599 4.207452 2.764267 2.752095 5.324398 5.806285 6.252806 7.767942 5.024078 3.402059 1.103020 7.038147 7.411987 7.759312 8.903824 5.413295 4.445578 3.017181 2.181517 3.093576 3.771867 5.475084 6.277733 7.815210 7.993431 4.496413 6.019036 3.644485 4.229149 3.833357 0.000000 6.618670 8.077376 6.287617 7.054833 2.116918 5.541879 4.053604 3.417444 6.399519 6.791615 7.169385 9.380767 6.706048 2.640293 1.104402 7.837842 8.167689 8.471628 10.443583 7.077863 5.754110 4.173619 3.793493 3.754631 4.205134 6.537049 7.204383 9.386978 9.687093 6.055304 7.676738 2.384329 3.638540 3.072770 1.780351 0.000000 5.958255 7.174204 5.488784 6.778064 2.175822 4.772439 3.552789 2.796630 5.788365 6.536297 6.356624 8.583165 5.554817 2.814698 1.121419 7.649352 7.497324 8.081755 9.515363 5.985147 4.655957 4.140399 3.190215 2.586036 3.750017 6.483513 6.144103 8.786062 8.876391 4.725671 6.470090 3.151145 3.829057 2.705276 1.801489 1.800711 0.000000 5.300585 5.727537 6.962246 4.866916 6.451411 4.731084 5.210001 5.645727 3.446284 2.173509 3.915534 6.066748 7.948505 6.957478 7.697277 1.095804 3.438424 2.179562 6.460587 9.305268 5.584981 4.679843 6.196614 6.410940 4.904889 2.502309 5.012386 5.388688 7.034843 7.860173 7.976561 7.656692 6.235133 7.644915 7.609109 8.347052 8.359382 0.000000 5.955091 5.542750 7.344034 6.662294 6.796164 4.725032 5.733859 5.539475 3.449680 3.923272 2.177406 6.295122 7.539531 6.942350 7.999281 3.439695 1.095902 2.180236 5.958802 9.055879 4.696813 6.050703 6.686088 5.551688 4.701544 5.018835 2.504374 6.341369 7.346760 7.077441 7.285398 7.967434 6.277655 6.991594 8.211676 8.886245 8.105557 4.346902 0.000000 6.410344 6.310814 8.055786 6.514890 7.289634 5.461826 6.245048 6.272653 3.939782 3.445498 3.442645 6.743921 8.671721 7.473976 8.635090 2.182500 2.181100 1.095796 6.612347 10.163444 5.917754 6.106480 7.301762 6.712270 5.326047 4.349312 4.347198 6.367421 7.835307 8.396576 8.511759 8.328958 6.628242 7.864211 8.762838 9.377720 9.048595 2.513487 2.514206 0.000000 4.182168 2.669044 5.428711 4.718006 8.598240 4.774711 6.290315 7.198436 4.353188 4.754342 4.257931 2.173616 5.635107 9.515174 9.278141 5.051056 4.592703 4.982677 1.103190 6.950776 4.786591 6.583089 6.720403 7.209088 7.005072 5.221426 4.413173 2.536311 3.106028 5.934259 4.865490 10.508552 9.257855 9.719137 8.884105 10.313069 9.413783 5.708377 4.977702 5.605650 0.000000 4.398869 2.664261 5.101862 5.220789 9.073862 5.242421 6.721547 7.677193 5.298055 5.978037 5.240615 2.178569 4.924968 10.080812 9.506468 6.541571 5.880716 6.504534 1.103684 6.041991 4.981504 7.197732 6.890926 7.493595 7.706069 6.342683 5.070516 3.112147 2.541785 5.352834 3.939739 11.076645 10.000865 10.168861 9.033476 10.577972 9.488572 7.275398 6.195678 7.220177 1.791261 0.000000 4.903007 3.393624 5.856103 5.189111 9.878103 6.004979 7.436432 8.538168 5.837691 6.112338 5.958164 2.168615 6.061550 10.929306 10.401375 6.491565 6.351744 6.612008 1.106092 7.116607 6.048640 7.668567 7.680255 8.564386 8.480437 6.339885 6.091618 2.550426 2.539683 6.633241 5.190771 11.878752 10.754621 11.171908 9.858252 11.422811 10.551526 6.991858 6.764801 7.195041 1.794461 1.792591 0.000000 4.385928 5.140161 2.657389 5.272918 6.286104 5.027754 4.879255 5.793216 6.527701 7.350005 7.339567 6.064053 2.176852 7.599924 5.524194 8.736605 8.730782 9.356732 7.197445 1.103260 4.770113 5.494689 3.880993 5.532995 6.753535 7.050228 7.031135 6.569932 5.669649 2.532508 3.109393 8.142141 8.278046 7.670210 4.676098 6.298938 5.331094 9.448469 9.437159 10.449051 7.730260 6.979191 7.988938 0.000000 4.262322 4.576081 2.658951 5.042963 7.573987 5.440256 5.716433 6.856529 6.797222 7.552370 7.580240 5.125272 2.172772 8.931714 7.027814 8.877702 8.904928 9.490621 6.222527 1.102965 5.215536 6.249886 4.888054 6.643932 7.675278 7.252758 7.309175 5.718722 4.473842 3.101862 2.537404 9.561840 9.473947 9.049209 6.148482 7.863397 6.915938 9.554850 9.599394 10.549873 6.955564 5.975765 6.852900 1.787632 0.000000 4.943634 5.093552 3.391042 6.095720 7.383542 5.585828 5.843380 6.647739 6.983127 7.995653 7.518827 5.942044 2.172617 8.584977 6.750470 9.300089 8.896876 9.707528 6.781566 1.106147 5.037067 6.624174 5.013703 6.155214 7.505201 7.890942 7.011552 6.701823 5.473770 2.534700 2.548004 9.257259 9.204789 8.481549 6.063308 7.623182 6.357562 10.116175 9.448298 10.774148 7.398112 6.305769 7.554378 1.794407 1.795233 0.000000 0.2988126 0.2384104 0.1522725 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= 252 252 252 252 252 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 15576 NPrTT= 76742 LenC2= 13753 LenP2D= 41703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 9.84D-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= 252 252 252 252 252 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1206.94067323929 -1206.89134430465 0.049328934645 -1207.31301604739 -0.421671742737 -1205.94151410109 1.371501946298 -1207.45645757639 -1.514943475299 -1207.56043239775 -0.103974821361 -1207.56118927130 -0.000756873553 -1207.56149711202 -0.000307840716 -1207.56154482563 -0.000047713614 -1207.56154883297 -0.000004007338 -1207.56159696476 -0.000048131796 -1207.56159874519 -0.000001780423 -1207.56159796444 0.000000780745 -1207.56159964791 -0.000001683466 -1207.56159967731 -0.000000029403 -1207.56159967835 -0.000000001037 -1207.56159967845 -0.000000000104 -1207.56159967846 -0.000000000010 -1207.56159968 18 1.204171950975e+03 -6.562790711826e+03 2.285206391211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224562 IEndB= 224562 NGot= 402653184 MDV= 402513123 LenX= 402513123 LenY= 402445082 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. -2.82926397e-01 -6.38565811e-01 2.01393488e+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 43 44 45 46 15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.062704468 0.018794189 0.041942291 -0.017250348 0.029175771 0.050959776 -0.009490146 -0.062064187 -0.020268825 -0.002741943 0.024070416 -0.112193524 0.005845751 -0.004379621 -0.005363920 0.021611230 0.013073489 0.014088576 -0.015072524 -0.008809823 0.003642756 -0.002567894 0.002006309 -0.012656584 -0.012558710 -0.033527706 -0.002279787 0.009534173 0.016279293 -0.016861876 -0.005882583 0.012172361 0.013178449 -0.032527681 0.005202055 -0.006513362 -0.005547474 -0.019287730 0.022080949 0.006674607 0.004356994 -0.007525359 0.008967247 -0.008480963 -0.013835663 0.005867183 0.005516598 -0.006678051 -0.005615347 0.007442794 0.009210825 0.003306432 0.013815996 -0.000040453 0.002686497 0.002568027 0.005443772 -0.000541878 -0.003784086 -0.006064943 -0.002974662 -0.002481614 0.005860622 0.003148777 0.004131403 -0.003817160 0.002582595 -0.008699525 0.000094107 -0.005055841 -0.004306620 0.015818956 -0.000521645 0.007299289 -0.001748553 0.000618493 -0.008371063 -0.001778836 -0.004188383 -0.004619050 0.002835588 -0.001837181 0.001626374 -0.008625848 -0.004200347 -0.009687342 -0.002427828 0.008023219 0.003708392 0.007702519 -0.006294535 0.004898959 0.006594137 0.003399567 -0.004303835 -0.002348426 -0.000735467 0.006436528 0.000314309 0.000730437 -0.003396896 0.014939918 -0.005885301 0.000611284 -0.001984483 0.006340531 -0.000966820 0.000154313 -0.006114225 -0.005433639 0.013042011 0.004018700 0.002465988 -0.004579848 -0.002727786 0.004346054 0.004614608 0.001372139 0.006801310 0.000125420 0.000994240 0.005839269 -0.001431634 -0.000674200 -0.003538869 0.005742184 -0.006538888 -0.000537807 -0.002238866 0.005274757 -0.002317081 -0.001586321 -0.005464073 -0.001135219 -0.002272445 -0.000691981 -0.002509648 0.006736506 0.112193524 0.016191653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1207.61748653139 -1207.61746725883 0.000019272561 -1207.61741855162 0.000048707209 -1207.61742016314 -0.000001611518 -1207.61741979837 0.000000364763 -1207.61742045810 -0.000000659730 -1207.61742047391 -0.000000015812 -1207.61742047440 -0.000000000488 -1207.61742047464 -0.000000000232 -1207.61742047463 0.000000000010 -1207.61742047 10 1.202076406688e+03 -6.440373238962e+03 2.225640563039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224562 IEndB= 224562 NGot= 402653184 MDV= 402513123 LenX= 402513123 LenY= 402445082 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 -76.476591 -18.780791 -18.777758 -18.731147 -13.988011 -9.955867 -9.950387 -9.937908 -9.923038 -9.919535 -9.909603 -9.909293 -9.908424 -9.908141 -9.907815 -9.907148 -9.903621 -9.903195 -9.892512 -9.889385 -6.447733 -4.665004 -4.664288 -4.661806 -0.949963 -0.914872 -0.864814 -0.834117 -0.784481 -0.737234 -0.692040 -0.683124 -0.677109 -0.675339 -0.635271 -0.633609 -0.580447 -0.566895 -0.558232 -0.549267 -0.535210 -0.514503 -0.504063 -0.464589 -0.456878 -0.439428 -0.433637 -0.422859 -0.415993 -0.415929 -0.410907 -0.395656 -0.391811 -0.386098 -0.377941 -0.373471 -0.361527 -0.359022 -0.353927 -0.349324 -0.343612 -0.341439 -0.333816 -0.327673 -0.323512 -0.321002 -0.318866 -0.315480 -0.309265 -0.303788 -0.299578 -0.296844 -0.291321 -0.276599 -0.243400 -0.240544 -0.232185 -0.229585 -0.223757 -0.216031 -0.159060 -0.050501 -0.040431 -0.019764 0.014941 0.039193 0.064011 0.068065 0.074517 0.082476 0.093213 0.095873 0.098647 0.101410 0.109420 0.111094 0.115646 0.120826 0.122212 0.129424 0.134235 0.136022 0.139362 0.146182 0.151330 0.156722 0.157527 0.165750 0.168063 0.168356 0.173308 0.176922 0.181918 0.183932 0.188024 0.191121 0.193034 0.194509 0.196041 0.200835 0.209949 0.214585 0.223790 0.233651 0.242253 0.243581 0.250147 0.256972 0.260703 0.266252 0.272355 0.273543 0.281231 0.284242 0.290232 0.291477 0.297651 0.303981 0.308311 0.316830 0.326376 0.331319 0.338490 0.341625 0.350762 0.355064 0.363872 0.365921 0.369073 0.373545 0.384375 0.389388 0.393387 0.400989 0.405194 0.412813 0.423409 0.433029 0.440582 0.451021 0.458364 0.462856 0.472499 0.486541 0.491534 0.503862 0.508944 0.528174 0.539076 0.572415 0.586222 0.602913 0.609618 0.619142 0.629618 0.645089 0.661870 0.666378 0.680686 0.705429 0.731799 0.761798 0.768014 0.784385 0.803675 0.822509 0.828622 0.843987 0.849519 0.865368 0.876859 0.882276 0.900639 0.910528 0.918099 0.942682 0.943790 0.957399 0.965555 0.972634 0.978215 0.991487 0.998348 1.012395 1.024879 1.037613 1.045437 1.060200 1.065909 1.074485 1.076328 1.080206 1.089549 1.094259 1.100179 1.120503 1.125896 1.131521 1.139157 1.170804 1.182583 1.201666 1.219331 1.235359 1.240789 1.264655 1.276355 1.310365 1.341825 1.349904 1.415706 1.498957 1.537684 1.550390 1.601561 1.766154 4.705110 4.786063 4.821490 6.347793 22.330607 22.479644 22.494203 22.517656 22.542508 22.556524 22.591909 22.596625 22.617608 22.623449 22.638699 22.673815 22.682632 22.693078 22.778118 31.533182 41.462202 41.514696 41.553698 166.724967 106.132625 29.117989 29.117871 29.118872 22.050062 15.960460 15.960601 15.955407 15.955370 15.958333 15.955035 15.955629 15.956196 15.957725 15.957716 15.955726 15.954321 15.956697 15.956663 15.956746 15.606430 14.672395 14.669700 14.674817 2.479618 2.642852 2.805431 1.743033 1.482648 1.480312 1.569682 1.551519 1.579595 1.592660 1.541048 1.469255 1.667944 1.531497 1.520177 1.433022 1.547709 1.503798 1.582992 1.109168 1.550501 1.322376 1.078620 1.082342 1.150572 1.098001 1.242571 1.202499 1.468038 1.230774 1.544159 1.208586 1.470402 1.300978 1.209187 1.292094 1.240819 1.081776 1.548952 1.165108 1.149304 1.172857 1.218134 1.310450 1.345804 1.433125 1.420291 1.893523 1.411790 2.031039 1.908143 2.189956 1.930683 1.763730 1.664059 1.704077 1.655536 1.937372 1.380642 2.733723 2.529332 2.140812 1.726187 1.391220 1.365599 1.435109 1.567538 1.475150 1.300885 1.479288 1.337769 1.261234 1.210112 1.254227 1.322343 1.314328 1.192120 1.200102 1.174383 1.169048 1.302634 1.378795 1.147370 1.145172 1.233638 1.100087 1.131325 1.044065 1.180808 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1.23942 1.13576 0.30173 0.48107 0.46313 1.13247 0.85933 0.93871 0.96839 1.29297 1.02770 1.06679 0.51034 0.36250 0.34093 1.13271 0.85904 0.96447 1.01459 1.19387 1.17014 0.95018 0.50668 0.48425 0.34882 1.15939 0.83094 0.83221 0.73208 0.89219 0.91740 1.20007 0.06071 0.05365 0.39788 1.17430 0.81392 0.69691 0.86000 0.84540 0.88312 0.91009 0.13838 0.13714 0.30296 1.17428 0.81413 0.72180 0.63774 0.83951 0.91163 0.91016 0.01599 0.17582 0.14591 1.17436 0.81415 0.73062 0.63210 0.82053 0.91977 0.88091 0.02961 0.18332 0.15860 1.17439 0.81396 0.75269 0.38994 0.77919 0.87833 0.92433 0.20082 -0.19397 -0.28569 1.17438 0.81401 0.75257 0.56274 0.75408 0.92337 0.93652 0.22023 0.05719 0.16965 1.17440 0.81403 0.75310 0.55415 0.76570 0.91934 0.92424 0.24329 0.10840 0.18526 1.17446 0.81426 0.74966 0.60143 0.74430 0.91698 0.90529 0.05199 0.13424 0.11938 1.17445 0.81425 0.74863 0.60256 0.94860 0.88985 0.73049 0.17146 0.07699 0.06652 1.17431 0.81432 0.73458 0.68313 0.83634 0.92943 0.90578 0.13035 0.21505 0.19368 1.17429 0.81434 0.73339 0.69317 0.95085 0.79260 0.93242 0.23047 0.08957 0.21374 1.17442 0.81412 0.75519 0.53318 0.75360 0.91802 0.93216 0.24443 0.02439 0.09374 1.17442 0.81415 0.75530 0.52152 0.75832 0.91499 0.93071 0.24158 0.02875 0.08609 1.17442 0.81417 0.75526 0.53753 0.75692 0.93527 0.90888 0.24375 0.14319 -0.02643 1.17423 0.81437 0.72767 0.67434 0.91362 0.90215 0.89952 0.19603 0.18306 0.17192 1.17423 0.81436 0.72735 0.67748 0.93258 0.85777 0.92438 0.23318 0.11206 0.20419 0.50922 0.21486 0.50937 0.23984 0.51294 0.25203 0.50967 0.32912 0.51535 0.24510 0.51123 0.21311 0.51645 0.25290 0.51151 0.24653 0.51589 0.27295 0.51664 0.28748 0.51299 0.25548 0.51321 0.26464 0.51357 0.25631 0.50907 0.30637 0.51509 0.24921 0.51309 0.26504 0.50818 0.30970 0.51568 0.25555 0.51606 0.25773 0.51581 0.25502 0.50808 0.25595 0.50932 0.26762 0.50699 0.28505 0.50853 0.26141 0.50816 0.25698 0.50725 0.28861 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 P O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1.290435 -0.537139 -0.500133 -0.624761 -0.076514 -0.762232 -0.346986 -0.343965 0.565995 -0.364729 -0.441903 -0.211984 -0.223815 -0.616956 -0.624868 -0.243241 -0.225809 -0.242964 -0.656917 -0.657577 0.275928 0.250786 0.235033 0.161212 0.239551 0.275656 0.230642 0.241957 0.211163 0.195880 0.231525 0.222150 0.230118 0.184562 0.235709 0.221870 0.182118 0.228778 0.226210 0.229164 0.235969 0.223060 0.207962 0.230066 0.234858 0.204136 0.00000 1.92436858e-02 4.17595100e-02 1.88185462e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0489 0.1061 4.7832 4.7846 -119.1503 -117.6765 -136.2838 -1.2614 -2.7314 -7.8577 5.2199 6.6937 -11.9136 -1.2614 -2.7314 -7.8577 -8.8293 87.9580 28.3509 16.0070 6.8874 7.9959 22.8270 42.2863 13.3298 9.6514 -4751.7471 -3822.7965 -846.6952 -17.1428 -62.3639 142.3021 -13.0979 -175.7552 -0.3708 -1500.3940 -1048.1184 -780.5675 -22.7203 -82.1786 33.8820 0 -1207.6174205 9.353E-9 7.835E-5 3.8808359,4.9766179,-8.8574538,-0.937799,-2.0307534,-5.8420177 C01 [X(C15H26N1O3P1)] 0.0192437 0.0417595 1.8818546 @ -0.000348508 -0.000274420 -0.000026697 0.000064203 -0.000053620 0.000002670 0.000142533 0.000262399 -0.000073928 -0.000019202 0.000043624 -0.000126338 0.000070008 0.000025263 0.000116277 0.000529560 0.000048859 0.000094109 -0.000223581 0.000130395 0.000020140 0.000091189 -0.000039177 0.000015512 -0.000045142 0.000012808 0.000074651 -0.000041455 -0.000178406 0.000068468 -0.000017179 0.000023985 -0.000038254 0.000076480 -0.000007143 -0.000017535 -0.000051296 0.000042331 0.000061545 -0.000122722 -0.000057082 -0.000052348 -0.000012909 0.000069510 0.000016706 0.000007572 0.000054766 -0.000021024 -0.000020525 -0.000021958 -0.000005670 0.000020448 -0.000026417 -0.000022672 -0.000046205 0.000005364 -0.000053895 -0.000039989 0.000024903 0.000043406 -0.000041416 -0.000052250 -0.000002698 0.000040677 -0.000031158 0.000001001 -0.000015345 0.000002093 0.000014390 -0.000003163 0.000002424 -0.000030752 -0.000035026 0.000014576 0.000016224 0.000014453 0.000065071 -0.000036400 0.000008714 -0.000004529 -0.000000598 -0.000045132 0.000003095 -0.000032129 0.000002736 0.000027282 0.000073869 0.000007844 -0.000039818 -0.000039353 -0.000006911 -0.000032337 -0.000006497 0.000012782 0.000007841 0.000004153 0.000019791 0.000006687 -0.000000205 0.000009048 0.000000716 0.000001442 0.000021574 -0.000021696 -0.000005936 -0.000007577 -0.000039318 -0.000006633 0.000004868 -0.000001715 -0.000006875 0.000006772 -0.000008833 0.000001999 0.000005476 0.000006418 -0.000010357 -0.000008448 -0.000001873 0.000006710 0.000023448 -0.000020296 -0.000016556 -0.000008689 0.000020950 0.000014474 -0.000001718 0.000019341 -0.000005198 -0.000004866 0.000020719 -0.000005546 -0.000017432 -0.000022516 -0.000005792 0.000004261 -0.000006860 0.000002138 273.13916099999983 AuxInfo=1/0/N:19,20,14,15,12,13,18,16,17,10,11,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,17.1,20.4/rA:46P4OOO1NCCCC3C3C3CCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s5s7;s6;s9;s9;s2;s3;s5;s5;s10;s11;s16s17;s12;s13;s6;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000103517 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C15H26NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.13916099999983 0 1 AuxInfo=1/0/N:19,20,14,15,12,13,18,16,17,10,11,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,17.1,20.4/rA:46P4OOO1NCCCC3C3C3CCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s5s7;s6;s9;s9;s2;s3;s5;s5;s10;s11;s16s17;s12;s13;s6;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23049.inp" -scrdir="/scratch/" chk=000103517-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 000103517 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 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000548 0.000096 0.109955 0.025439 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.973831e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1805.0388853229 260 596 260 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.13916099999983 AuxInfo=1/0/N:19,20,14,15,12,13,18,16,17,10,11,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,17.1,20.4/rA:46P4OOO1NCCCC3C3C3CCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s5s7;s6;s9;s9;s2;s3;s5;s5;s10;s11;s16s17;s12;s13;s6;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.743088 0.000000 1.751140 2.765367 0.000000 1.590928 2.823906 2.750336 0.000000 5.320023 6.640292 5.483698 5.848155 0.000000 1.896546 2.818239 2.906018 2.986371 3.880877 0.000000 2.808578 4.183221 3.263223 3.488579 2.516250 1.554113 0.000000 4.216539 5.340821 4.599638 4.981561 1.479788 2.554818 1.543668 0.000000 2.818043 3.264892 4.252181 3.481389 4.461710 1.522520 2.585565 3.136776 0.000000 3.332716 3.969318 4.927564 3.318386 4.888042 2.559310 3.188619 3.842194 1.420407 0.000000 3.899763 3.810940 5.226081 4.754936 5.147243 2.548858 3.659081 3.756135 1.417375 2.445226 0.000000 2.787238 1.492674 3.747238 3.184211 7.965821 4.158306 5.467397 6.708481 4.345824 4.703772 4.861469 0.000000 2.808844 3.114967 1.488650 4.111035 5.978651 3.506648 4.000310 5.018640 4.872364 5.840526 5.523124 4.192318 0.000000 6.605323 7.785741 6.868158 7.161145 1.477559 4.981338 3.816012 2.451201 5.271069 5.672558 5.666456 9.132844 7.247061 0.000000 5.650814 7.042159 5.346051 6.235936 1.476746 4.518131 3.086313 2.473693 5.454009 5.983435 6.204997 8.381715 5.711046 2.446320 0.000000 4.630598 4.965241 6.285764 4.510461 5.853559 3.855146 4.495195 4.877725 2.456189 1.411689 2.819767 5.486659 7.141154 6.379653 7.093993 0.000000 5.058181 4.844696 6.525990 5.655253 6.072299 3.852175 4.842690 4.811781 2.459720 2.827380 1.413266 5.627477 6.887716 6.374096 7.282614 2.444558 0.000000 5.362228 5.347073 6.982569 5.558135 6.386588 4.366088 5.186514 5.294179 2.843988 2.452764 2.448669 5.912585 7.600350 6.704172 7.680636 1.414824 1.413738 0.000000 4.039327 2.418231 5.027245 4.576514 8.880863 5.000106 6.467739 7.514949 4.891677 5.336123 4.987889 1.526407 5.173665 9.912571 9.404090 5.831580 5.520151 5.923640 0.000000 4.075267 4.475189 2.413509 5.101103 6.786066 4.893402 5.089347 6.069394 6.321403 7.211626 7.027516 5.317936 1.527072 8.084415 6.206431 8.552697 8.401419 9.086189 6.347677 0.000000 2.421023 2.848957 3.002013 3.822540 4.174925 1.107265 2.185777 2.770058 2.158427 3.459467 2.609360 4.322259 3.095110 5.165931 4.666822 4.614429 4.020858 4.843278 4.973615 4.531901 0.000000 3.069656 4.601992 3.731208 3.211820 2.712970 2.198362 1.105035 2.167158 2.818508 2.890368 4.077639 5.697139 4.749720 3.995494 3.404901 4.163739 5.062574 5.100616 6.786280 5.762911 3.104921 0.000000 2.858165 4.326919 2.679162 3.603335 2.816365 2.180345 1.106243 2.191974 3.514584 4.153695 4.560174 5.606214 3.372700 4.238558 2.815756 5.512858 5.827612 6.229730 6.724994 4.231431 2.537947 1.778973 0.000000 4.468548 5.349153 4.636768 5.519229 2.165308 2.792300 2.188081 1.125471 3.515030 4.519182 3.828083 6.803470 4.709853 2.848496 2.737065 5.530752 4.983837 5.731243 7.493151 5.745125 2.540206 3.096429 2.536503 0.000000 4.554249 5.509499 5.280316 5.223640 2.098011 2.749263 2.168159 1.105777 2.743994 3.329249 3.162383 6.811405 5.744016 2.553789 3.398820 4.123923 3.991822 4.411380 7.475340 6.929310 3.054072 2.520022 3.092855 1.791877 0.000000 3.118825 4.114316 4.629286 2.664425 4.835602 2.766008 3.066299 3.995391 2.181544 1.095837 3.438836 4.744882 5.760806 5.786792 5.801377 2.177673 3.922972 3.444626 5.634418 7.003381 3.827946 2.458624 3.893471 4.812787 3.695370 0.000000 4.130762 3.851726 5.182028 5.269527 5.277402 2.747378 3.881863 3.833455 2.178072 3.439468 1.096905 5.034402 5.178532 5.758992 6.187825 3.916642 2.177561 3.441191 5.053579 6.665414 2.340516 4.548173 4.625508 3.578696 3.409840 4.345545 0.000000 2.857809 2.126037 4.083427 2.696175 7.940369 4.261109 5.457443 6.760386 4.257869 4.272241 4.945751 1.105918 4.846232 9.112623 8.446022 4.973856 5.567808 5.584480 2.197595 5.953273 4.685867 5.471177 5.691473 7.032170 6.787988 4.171506 5.346258 0.000000 3.172389 2.124730 3.641440 3.504879 8.463900 4.789182 5.959039 7.279140 5.230168 5.611063 5.824092 1.106932 4.002485 9.713445 8.706195 6.490713 6.680441 6.985636 2.193447 4.862899 4.895073 6.205988 5.900483 7.334925 7.520826 5.518223 5.911634 1.797479 0.000000 3.138510 3.512888 2.132435 4.580172 5.276351 3.181894 3.561651 4.294874 4.574893 5.698182 5.085378 4.811183 1.110194 6.440097 5.019842 6.976754 6.489417 7.320841 5.648543 2.187221 2.534900 4.487423 2.980285 3.809680 5.049579 5.746430 4.613552 5.454128 4.821893 0.000000 2.951109 2.601181 2.128518 4.300337 6.763396 3.795143 4.641936 5.650019 4.944135 5.947249 5.420305 3.535772 1.106364 7.972858 6.645538 7.142260 6.714037 7.481607 4.320099 2.195774 3.295373 5.382705 4.210323 5.300337 6.229055 5.983188 5.022884 4.372565 3.314538 1.800714 0.000000 7.415823 8.706560 7.585220 7.840715 2.121005 5.906865 4.609142 3.402761 6.234230 6.502233 6.713545 10.025980 8.024421 1.104822 2.670580 7.188690 7.379883 7.601588 10.879858 8.735800 6.155359 4.634513 4.910376 3.849475 3.571124 6.495378 6.849806 9.955889 10.565209 7.254641 8.823609 0.000000 6.693741 7.785749 7.225604 7.166749 2.121731 4.987502 4.012365 2.675095 4.949505 5.206035 5.239254 9.073401 7.684460 1.104454 3.398761 5.703454 5.733392 5.951659 9.763271 8.667849 5.263613 4.064351 4.676925 3.211132 2.298960 5.425967 5.465177 8.980874 9.756963 6.911283 8.309073 1.787263 0.000000 6.996410 8.020990 7.149774 7.756616 2.181937 5.297134 4.295563 2.805660 5.641039 6.261535 5.820619 9.435049 7.301967 1.120558 2.797174 6.958440 6.564446 7.098479 10.115811 8.117740 5.247474 4.713796 4.636811 2.749994 2.952179 6.503771 5.711861 9.535689 10.005756 6.381455 7.992695 1.798833 1.800392 0.000000 5.005048 6.500148 4.530496 5.501898 2.131598 4.207452 2.764267 2.752095 5.324397 5.806285 6.252805 7.767943 5.024078 3.402059 1.103019 7.038147 7.411987 7.759313 8.903825 5.413296 4.445578 3.017181 2.181517 3.093576 3.771866 5.475084 6.277732 7.815210 7.993431 4.496414 6.019036 3.644485 4.229148 3.833357 0.000000 6.618670 8.077377 6.287617 7.054834 2.116918 5.541880 4.053605 3.417444 6.399519 6.791616 7.169386 9.380767 6.706049 2.640293 1.104402 7.837842 8.167690 8.471629 10.443584 7.077864 5.754110 4.173620 3.793494 3.754631 4.205134 6.537050 7.204383 9.386978 9.687093 6.055305 7.676739 2.384329 3.638540 3.072770 1.780352 0.000000 5.958254 7.174204 5.488783 6.778064 2.175822 4.772439 3.552789 2.796630 5.788364 6.536296 6.356623 8.583164 5.554817 2.814699 1.121419 7.649351 7.497324 8.081755 9.515363 5.985147 4.655957 4.140398 3.190214 2.586036 3.750016 6.483513 6.144103 8.786061 8.876390 4.725671 6.470090 3.151146 3.829056 2.705276 1.801489 1.800712 0.000000 5.300585 5.727537 6.962246 4.866916 6.451411 4.731084 5.210001 5.645727 3.446284 2.173510 3.915534 6.066747 7.948505 6.957477 7.697277 1.095804 3.438424 2.179562 6.460588 9.305268 5.584981 4.679843 6.196613 6.410940 4.904889 2.502309 5.012386 5.388688 7.034843 7.860173 7.976562 7.656692 6.235133 7.644915 7.609109 8.347053 8.359381 0.000000 5.955091 5.542749 7.344034 6.662294 6.796164 4.725032 5.733859 5.539475 3.449679 3.923272 2.177406 6.295121 7.539531 6.942351 7.999280 3.439695 1.095902 2.180236 5.958802 9.055878 4.696813 6.050703 6.686088 5.551688 4.701544 5.018835 2.504374 6.341369 7.346759 7.077440 7.285398 7.967434 6.277655 6.991594 8.211676 8.886246 8.105557 4.346902 0.000000 6.410344 6.310814 8.055785 6.514890 7.289634 5.461826 6.245048 6.272653 3.939782 3.445498 3.442645 6.743921 8.671720 7.473975 8.635089 2.182500 2.181100 1.095795 6.612347 10.163443 5.917754 6.106480 7.301761 6.712270 5.326047 4.349312 4.347197 6.367421 7.835307 8.396575 8.511759 8.328958 6.628242 7.864210 8.762837 9.377720 9.048595 2.513487 2.514206 0.000000 4.182168 2.669044 5.428710 4.718005 8.598241 4.774711 6.290315 7.198436 4.353189 4.754342 4.257931 2.173616 5.635106 9.515175 9.278141 5.051056 4.592703 4.982677 1.103190 6.950775 4.786592 6.583089 6.720403 7.209089 7.005073 5.221426 4.413173 2.536311 3.106027 5.934259 4.865490 10.508552 9.257856 9.719137 8.884105 10.313070 9.413783 5.708377 4.977702 5.605650 0.000000 4.398869 2.664261 5.101862 5.220788 9.073862 5.242420 6.721547 7.677193 5.298055 5.978036 5.240615 2.178569 4.924968 10.080812 9.506468 6.541571 5.880716 6.504534 1.103684 6.041991 4.981504 7.197732 6.890926 7.493595 7.706069 6.342684 5.070516 3.112147 2.541785 5.352834 3.939740 11.076645 10.000866 10.168860 9.033476 10.577973 9.488571 7.275398 6.195678 7.220177 1.791261 0.000000 4.903008 3.393624 5.856103 5.189110 9.878103 6.004979 7.436432 8.538168 5.837692 6.112338 5.958165 2.168615 6.061550 10.929306 10.401375 6.491565 6.351744 6.612008 1.106092 7.116607 6.048640 7.668567 7.680255 8.564387 8.480437 6.339886 6.091619 2.550426 2.539683 6.633241 5.190771 11.878753 10.754622 11.171908 9.858252 11.422812 10.551526 6.991858 6.764801 7.195041 1.794461 1.792591 0.000000 4.385927 5.140161 2.657390 5.272917 6.286104 5.027754 4.879255 5.793216 6.527701 7.350004 7.339567 6.064053 2.176852 7.599924 5.524194 8.736605 8.730782 9.356732 7.197445 1.103261 4.770113 5.494688 3.880993 5.532994 6.753534 7.050228 7.031135 6.569931 5.669648 2.532508 3.109392 8.142141 8.278046 7.670209 4.676099 6.298938 5.331093 9.448469 9.437159 10.449050 7.730260 6.979191 7.988938 0.000000 4.262322 4.576080 2.658951 5.042962 7.573986 5.440255 5.716432 6.856528 6.797222 7.552369 7.580239 5.125273 2.172772 8.931714 7.027813 8.877701 8.904928 9.490621 6.222527 1.102965 5.215535 6.249886 4.888054 6.643932 7.675277 7.252758 7.309174 5.718721 4.473841 3.101862 2.537403 9.561840 9.473946 9.049208 6.148482 7.863397 6.915938 9.554850 9.599394 10.549872 6.955564 5.975766 6.852900 1.787632 0.000000 4.943633 5.093552 3.391042 6.095719 7.383542 5.585828 5.843379 6.647738 6.983126 7.995653 7.518827 5.942044 2.172617 8.584978 6.750470 9.300089 8.896876 9.707528 6.781566 1.106147 5.037067 6.624173 5.013703 6.155214 7.505201 7.890942 7.011552 6.701822 5.473770 2.534700 2.548004 9.257260 9.204789 8.481548 6.063308 7.623182 6.357562 10.116175 9.448297 10.774148 7.398112 6.305769 7.554378 1.794406 1.795232 0.000000 C15H26NO3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.13916099999983 AuxInfo=1/0/N:19,20,14,15,12,13,18,16,17,10,11,7,8,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,17.1,20.4/rA:46P4OOO1NCCCC3C3C3CCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s5s7;s6;s9;s9;s2;s3;s5;s5;s10;s11;s16s17;s12;s13;s6;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2988126 0.2384104 0.1522725 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= 15576 NPrTT= 76742 LenC2= 13753 LenP2D= 41703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 9.84D-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= 252 252 252 252 252 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1207.01254274158 -1206.74663499871 0.265907742868 -1207.17622995528 -0.429594956572 -1206.23235178600 0.943878169285 -1207.58586019573 -1.353508409731 -1207.60965941738 -0.023799221654 -1207.61656926869 -0.006909851309 -1207.61716604786 -0.000596779162 -1207.61722598971 -0.000059941859 -1207.61723204360 -0.000006053888 -1207.61734562466 -0.000113581058 -1207.61734736342 -0.000001738756 -1207.61734655845 0.000000804970 -1207.61734794160 -0.000001383155 -1207.61734799050 -0.000000048901 -1207.61734799588 -0.000000005375 -1207.61734799619 -0.000000000314 -1207.61734799625 -0.000000000060 -1207.61734799622 0.000000000032 -1207.61734800 19 1.202076863034e+03 -6.440373996732e+03 2.225640900379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224998 IEndB= 224998 NGot= 402653184 MDV= 402512687 LenX= 402512687 LenY= 402444646 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652460 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= 780000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 3.32D+02 9.36D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 8.82D+01 1.79D+00. 138 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 3.33D-01 6.16D-02. 138 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 6.00D-05 7.34D-04. 73 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 1.07D-08 1.10D-05. 6 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 1.28D-12 8.99D-08. 2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 8.47D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 633 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.858 1.572 239.805 -1.239 2.127 175.505 263.384 1.641 391.090 -3.314 5.096 379.178 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6317.700S 2017-07-29T19:24:43.000+02:00 -76.47658 -18.78080 -18.77774 -18.73114 -13.98801 -9.95586 -9.95038 -9.93791 -9.92302 -9.91954 -9.90959 -9.90928 -9.90843 -9.90814 -9.90781 -9.90714 -9.90360 -9.90320 -9.89251 -9.88939 -6.44773 -4.66500 -4.66428 -4.66180 -0.94996 -0.91487 -0.86481 -0.83412 -0.78448 -0.73724 -0.69204 -0.68312 -0.67711 -0.67533 -0.63527 -0.63361 -0.58045 -0.56689 -0.55823 -0.54926 -0.53521 -0.51451 -0.50406 -0.46459 -0.45687 -0.43943 -0.43364 -0.42286 -0.41599 -0.41593 -0.41091 -0.39566 -0.39181 -0.38610 -0.37794 -0.37347 -0.36152 -0.35902 -0.35393 -0.34932 -0.34361 -0.34144 -0.33381 -0.32767 -0.32351 -0.32100 -0.31887 -0.31548 -0.30926 -0.30379 -0.29958 -0.29684 -0.29132 -0.27659 -0.24339 -0.24055 -0.23217 -0.22958 -0.22375 -0.21603 -0.15906 -0.05049 -0.04042 -0.01976 0.01496 0.03924 0.06404 0.06807 0.07453 0.08248 0.09322 0.09588 0.09864 0.10140 0.10942 0.11109 0.11564 0.12083 0.12222 0.12942 0.13423 0.13603 0.13937 0.14619 0.15133 0.15673 0.15753 0.16576 0.16806 0.16836 0.17331 0.17692 0.18192 0.18393 0.18802 0.19113 0.19303 0.19451 0.19604 0.20084 0.20996 0.21461 0.22380 0.23366 0.24229 0.24358 0.25015 0.25698 0.26072 0.26627 0.27237 0.27354 0.28124 0.28426 0.29025 0.29150 0.29765 0.30392 0.30832 0.31685 0.32638 0.33132 0.33853 0.34164 0.35080 0.35508 0.36387 0.36591 0.36909 0.37355 0.38439 0.38940 0.39339 0.40102 0.40507 0.41282 0.42342 0.43305 0.44058 0.45105 0.45840 0.46292 0.47250 0.48656 0.49163 0.50388 0.50896 0.52817 0.53912 0.57245 0.58624 0.60294 0.60963 0.61914 0.62963 0.64518 0.66190 0.66647 0.68068 0.70545 0.73180 0.76179 0.76803 0.78438 0.80368 0.82252 0.82862 0.84401 0.84953 0.86538 0.87688 0.88230 0.90065 0.91053 0.91812 0.94268 0.94379 0.95740 0.96555 0.97264 0.97821 0.99151 0.99835 1.01240 1.02488 1.03763 1.04547 1.06021 1.06592 1.07449 1.07633 1.08021 1.08954 1.09425 1.10017 1.12051 1.12588 1.13152 1.13915 1.17082 1.18258 1.20167 1.21934 1.23536 1.24078 1.26466 1.27638 1.31038 1.34182 1.34992 1.41570 1.49896 1.53769 1.55040 1.60157 1.76619 4.70511 4.78607 4.82149 6.34780 22.33062 22.47964 22.49420 22.51765 22.54251 22.55654 22.59190 22.59663 22.61761 22.62345 22.63870 22.67382 22.68264 22.69309 22.77813 31.53318 41.46220 41.51470 41.55370 166.72498 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 P O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1.290823 -0.537197 -0.500173 -0.624832 -0.076480 -0.762349 -0.346994 -0.344094 0.566079 -0.364920 -0.441798 -0.211989 -0.223775 -0.617044 -0.624732 -0.243244 -0.225829 -0.243069 -0.656881 -0.657536 0.275897 0.250805 0.235029 0.161250 0.239581 0.275775 0.230599 0.241939 0.211149 0.195845 0.231512 0.222171 0.230135 0.184588 0.235653 0.221858 0.182080 0.228783 0.226205 0.229199 0.235940 0.223061 0.207969 0.230065 0.234836 0.204109 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 P O O O N C C C C C C C C C C C C C C C 1.290823 -0.537197 -0.500173 -0.624832 -0.076480 -0.486452 0.138840 0.056737 0.566079 -0.089146 -0.211199 0.241099 0.203582 0.019850 0.014859 -0.014461 0.000377 -0.013870 0.010089 0.011474 0.00000 -1.20643061e-01 4.12998757e-02 -1.87819454e+00 1.94857998e+02 1.57200269e+00 2.39804901e+02 -1.23927408e+00 2.12659309e+00 1.75505328e+02 -21.5464 -10.4411 -9.7633 -6.4269 -0.0009 0.0004 0.0012 8.7254 15.4294 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.3538 -6.4571 15.0762 19.1151 27.2813 32.8428 38.9519 42.3619 64.0638 79.7754 104.6675 120.7440 131.9880 172.1803 180.5018 197.1966 203.6347 217.0032 231.3459 233.0302 238.0460 241.3909 252.1552 274.6794 295.3165 329.7982 360.9095 394.0045 401.3137 411.7171 414.9268 463.1277 503.3207 537.9286 574.4177 614.0582 631.6354 673.4521 701.2016 711.6294 760.1485 780.0789 805.5991 807.9290 821.1387 836.1483 850.1529 876.1968 880.6204 923.6474 974.5484 988.9559 995.5280 1004.9090 1013.7171 1018.9134 1023.3710 1030.1895 1034.1982 1042.9632 1053.8597 1072.8920 1087.0367 1093.5952 1102.1260 1104.3245 1129.0492 1130.0276 1137.1974 1163.6453 1172.3810 1193.0618 1195.5654 1211.0620 1238.1959 1249.8602 1253.3731 1264.2602 1294.6978 1305.6642 1318.6048 1339.6631 1350.6945 1356.3951 1379.8291 1382.8259 1392.7119 1392.9708 1418.7790 1441.5074 1442.3418 1455.7974 1458.2524 1460.9308 1462.2212 1472.7905 1475.8860 1477.3198 1478.8039 1481.3426 1482.4595 1487.3081 1489.6926 1493.1033 1591.4585 1610.8676 2799.8267 2837.9032 2856.8304 2959.7397 2988.5452 2992.6960 2993.5563 3004.3420 3010.4000 3020.0496 3027.8387 3031.1108 3037.1902 3053.3227 3072.2729 3079.6633 3087.4419 3087.7612 3090.4686 3105.8031 3108.6383 3118.0822 3127.1007 3138.4079 3148.7712 3163.9186 1.8463 2.4725 3.2966 2.6578 3.3495 3.2661 3.6258 3.4889 3.6396 4.3134 2.3852 3.7931 4.7613 3.6859 3.9944 3.5211 2.6754 1.3832 1.8364 1.7285 1.5339 1.7338 1.5669 3.0961 4.3713 2.3320 5.0905 3.0606 2.8132 4.4683 3.1389 3.1252 4.9456 3.4572 3.9977 6.3184 5.7269 6.2681 2.0151 2.8622 2.1515 2.1235 1.0927 1.0930 2.4342 2.3557 1.2512 3.8511 3.6024 1.4753 1.4161 4.8358 1.3925 2.7554 2.7706 2.7177 2.8100 2.0171 1.6565 5.4512 2.1798 2.1773 1.5399 1.4914 2.1680 2.2229 1.3604 1.4163 1.4575 1.6104 1.0605 1.1556 1.8685 1.3945 1.7380 1.1772 1.1417 2.6270 1.4102 1.2408 1.4122 1.2735 1.2646 1.2538 1.3768 6.4453 1.2444 1.2481 1.1421 1.3642 1.6971 1.0403 1.0407 1.0659 1.0544 1.0725 1.0665 1.0548 1.0490 1.2426 1.7027 1.0653 1.0813 1.0846 6.0093 6.0125 1.0706 1.0578 1.0575 1.0608 1.0478 1.0454 1.0369 1.0619 1.0833 1.0717 1.0820 1.0737 1.1020 1.1070 1.1020 1.1010 1.1004 1.0982 1.0982 1.1022 1.1016 1.0865 1.0869 1.0919 1.0963 1.1016 0.0004 0.0001 0.0004 0.0006 0.0015 0.0021 0.0032 0.0037 0.0088 0.0162 0.0154 0.0326 0.0489 0.0644 0.0767 0.0807 0.0654 0.0384 0.0579 0.0553 0.0512 0.0595 0.0587 0.1376 0.2246 0.1494 0.3907 0.2799 0.2669 0.4463 0.3184 0.3949 0.7382 0.5894 0.7772 1.4037 1.3462 1.6749 0.5838 0.8540 0.7325 0.7614 0.4178 0.4204 0.9670 0.9703 0.5328 1.7420 1.6460 0.7416 0.7924 2.7866 0.8131 1.6394 1.6775 1.6623 1.7339 1.2613 1.0439 3.4936 1.4264 1.4767 1.0721 1.0509 1.5516 1.5972 1.0218 1.0656 1.1105 1.2848 0.8588 0.9692 1.5736 1.2050 1.5699 1.0835 1.0567 2.4739 1.3927 1.2463 1.4467 1.3466 1.3593 1.3591 1.5444 7.2615 1.4221 1.4269 1.3545 1.6702 2.0802 1.2990 1.3039 1.3404 1.3282 1.3707 1.3688 1.3564 1.3516 1.6065 2.2048 1.3885 1.4138 1.4246 8.9673 9.1923 4.9448 5.0191 5.0850 5.4752 5.5137 5.5162 5.4746 5.6473 5.7841 5.7592 5.8445 5.8123 5.9893 6.0807 6.1287 6.1526 6.1802 6.1689 6.1797 6.2643 6.2720 6.2238 6.2624 6.3368 6.4039 6.4971 1.4208 0.5265 0.1720 0.5766 0.0162 1.6746 0.0921 2.4381 0.7386 2.2557 1.3905 2.9197 0.6856 4.3595 8.8663 1.8054 3.7387 1.4500 0.9823 2.9786 1.6669 0.9336 1.1533 13.6669 11.3749 9.6562 7.2423 4.9270 0.5546 16.3697 7.1831 15.2454 39.4840 30.7414 6.6430 1.8122 88.9514 107.7810 57.5779 13.8111 14.5927 34.9264 4.1475 2.1093 8.6437 4.6294 0.7191 173.0144 167.9061 5.5939 0.6263 0.4715 0.7287 19.7516 62.5877 101.2995 133.6290 3.0859 18.6887 44.9351 23.8412 19.5791 10.1770 5.9865 5.3247 18.2325 9.9231 1.5170 3.9856 14.7533 0.2447 0.6530 2.6592 17.8521 0.5238 0.9483 1.5460 8.7985 5.5946 9.4956 7.2334 0.8883 9.0636 6.3283 8.7455 0.1558 13.3471 38.0162 3.7769 5.1768 7.5804 10.6846 10.9579 7.7947 21.0534 4.2062 13.4405 2.5506 4.0169 15.5465 15.2629 32.4520 3.1967 5.0409 1.4320 4.6999 76.4416 76.4997 212.1633 40.6764 27.0717 38.2349 29.5605 5.6684 8.9398 40.7045 32.1264 29.7671 21.3783 10.6923 18.0589 35.7867 51.3856 25.9803 29.0923 35.8350 34.7873 5.7901 0.5855 19.2013 22.9429 24.6592 15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.01 0.00 0.00 0.00 0.02 0.00 -0.01 -0.03 -0.03 -0.02 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.01 -0.05 0.17 0.05 0.13 -0.01 -0.01 -0.01 0.02 0.02 -0.02 0.01 0.00 0.00 -0.01 0.01 0.02 0.00 0.01 0.02 -0.01 0.01 0.01 -0.07 -0.10 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 -0.01 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.01 0.01 -0.02 -0.02 0.00 0.02 0.00 0.00 -0.14 0.41 -0.09 -0.05 0.23 0.34 0.24 0.07 -0.12 0.23 -0.08 0.12 -0.01 0.02 0.02 0.00 0.02 0.02 -0.02 0.03 0.02 -0.02 0.00 -0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 -0.02 0.01 0.03 0.00 0.01 0.03 -0.01 0.02 0.00 -0.14 -0.40 0.12 -0.32 0.05 -0.03 0.06 -0.08 -0.12 0.05 -0.14 -0.13 -0.09 0.12 0.09 -0.02 0.01 0.00 -0.03 -0.02 0.01 -0.03 -0.01 -0.02 -0.02 -0.03 -0.01 -0.03 -0.02 0.00 0.02 0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 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