Gaussian 09 GINC-KIMIK2104 CBGUSER 000120892 EM64L-G09RevD.01 28-Aug-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:20,21,22,12,10,11,8,9,16,15,7,14,17,18,19,13,5,6,1,2,3,4/E:(1,2)(5,6)(7,8)(9,10)(13,14)(20,21)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:46O1OOONNCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s1s5s6;s6;s14;s14;s2s16;s3s15;s4s17s18;s2;s3;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3263.inp" -scrdir="/scratch/" chk=000120892.chk nprocshared=8 mem=21GB #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 000120892 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 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 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 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 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 R47 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 15 15 16 16 17 18 20 20 20 21 21 21 22 22 22 13 17 20 18 21 19 22 7 13 34 13 14 35 8 9 23 10 24 25 11 26 27 12 28 29 12 30 31 32 33 15 16 18 36 17 37 19 19 38 39 40 41 42 43 44 45 46 1.2287 1.3624 1.4262 1.3623 1.4262 1.3635 1.4258 1.4461 1.3987 1.015 1.3976 1.4144 1.017 1.5325 1.5324 1.0971 1.5287 1.0975 1.0965 1.5287 1.0976 1.0968 1.5257 1.0959 1.0969 1.5256 1.0963 1.0961 1.0958 1.097 1.3855 1.3852 1.395 1.0869 1.3949 1.0801 1.3949 1.395 1.0933 1.0945 1.0946 1.0944 1.0946 1.0935 1.0935 1.0956 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 17 18 19 7 7 13 13 13 14 5 5 5 8 8 9 7 7 7 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 12 12 30 10 10 10 11 11 32 1 1 5 6 6 15 14 14 18 14 14 17 2 2 16 3 3 15 4 4 17 2 2 2 38 38 39 3 3 3 41 41 42 4 4 4 44 44 45 2 3 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 20 21 22 13 34 34 14 35 35 8 9 23 9 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 5 6 6 15 16 16 18 36 36 17 37 37 16 19 19 15 19 19 17 18 18 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 117.0251 117.0274 116.973 123.0804 118.7054 118.0403 127.8627 116.612 115.5253 111.0608 111.0768 107.2024 111.2505 108.0275 108.0395 112.4926 108.8906 110.5873 108.6532 109.2938 106.7385 112.4986 108.96 110.3051 108.7179 109.3381 106.8475 111.6643 109.5092 109.7184 109.5531 109.5006 106.7714 111.6599 110.0949 109.3804 109.5712 109.4336 106.5662 111.7202 109.6822 109.3655 109.6803 109.3707 106.9001 123.1171 126.596 110.2868 119.303 119.3229 121.374 119.3112 120.879 119.8097 119.3152 124.6605 116.0243 119.4337 120.5591 120.0072 119.4252 120.5769 119.9979 120.0277 119.9779 119.9945 108.2457 110.659 110.4778 108.6437 108.6693 110.0817 110.707 110.4917 108.2567 110.0633 108.6177 108.639 110.0656 112.2546 107.8954 110.3868 107.9783 108.1148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 17 17 17 21 21 18 18 18 22 22 19 19 19 13 13 13 34 34 34 7 7 34 34 14 14 35 35 13 13 35 35 5 5 5 9 9 9 23 23 23 5 5 5 8 8 8 23 23 23 7 7 7 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 6 6 16 16 6 6 15 15 14 14 36 36 14 14 37 37 2 2 16 16 3 3 15 15 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 20 20 20 18 18 21 21 21 19 19 22 22 22 7 7 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 19 16 19 38 39 40 15 19 41 42 43 17 18 44 45 46 8 9 23 8 9 23 1 6 1 6 1 5 1 5 15 16 15 16 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 12 30 31 12 30 31 12 30 31 11 32 33 11 32 33 11 32 33 10 32 33 10 32 33 10 32 33 18 36 18 36 17 37 17 37 3 19 3 19 2 19 2 19 4 18 4 18 4 17 4 17 -90.053 89.9981 -179.1634 -60.2138 61.9618 -90.0126 89.9925 -60.6265 61.5678 -179.5793 60.0035 -120.0374 -96.8131 26.5666 145.5895 87.8042 -147.8179 -29.9952 -87.3043 37.0736 154.8963 -0.014 -179.9994 175.1251 -4.8603 0.0214 -179.9938 179.9604 -0.0549 -179.9676 0.039 0.0929 -179.9005 71.7287 -167.7693 -50.7879 -52.5507 67.9512 -175.0673 -170.9741 -50.4721 66.5093 -71.7115 167.6537 50.6612 52.5589 -68.0759 174.9316 170.9751 50.3403 -66.6522 53.7487 175.2682 -67.8479 -66.8899 54.6296 171.5135 176.9912 -61.4892 55.3946 -53.7633 68.1802 -175.0417 67.0106 -171.0459 -54.2678 -176.6801 -54.7366 62.0415 -54.3272 -176.1636 66.9013 -175.8213 62.3424 -54.5928 67.3953 -54.4411 -171.3763 54.3298 176.1673 -66.8956 -67.9149 53.9226 170.8597 175.5774 -62.5851 54.352 179.9973 0.0613 -0.0095 -179.9455 -179.9969 0.1092 0.0099 -179.8839 -179.9791 0.0158 -0.0425 179.9524 -179.9658 -0.0167 -0.063 179.8862 -0.0692 179.9717 179.9822 0.0232 0.0131 179.9722 -179.9818 -0.0227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 276 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= 16290 NPrTT= 82344 LenC2= 13151 LenP2D= 40523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.96D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 59 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00315 0.00482 0.00545 0.00566 0.00603 0.00667 0.00732 0.01013 0.01336 0.01382 0.01553 0.01712 0.01731 0.01898 0.02032 0.02069 0.02106 0.02174 0.02214 0.02222 0.02274 0.02345 0.02676 0.03150 0.03407 0.03781 0.03908 0.04128 0.04403 0.04818 0.04839 0.04919 0.05461 0.05510 0.05700 0.05719 0.06360 0.06788 0.08007 0.08141 0.08147 0.08183 0.08216 0.08428 0.08840 0.10142 0.10229 0.10281 0.10541 0.10734 0.10820 0.12058 0.12153 0.13041 0.14323 0.14916 0.15503 0.15879 0.15984 0.15997 0.16009 0.16034 0.16084 0.16138 0.16193 0.16647 0.16903 0.17415 0.17804 0.21391 0.21931 0.22479 0.23291 0.23803 0.23975 0.24735 0.24855 0.24873 0.25533 0.25950 0.26488 0.28101 0.28174 0.28425 0.29567 0.30134 0.30724 0.30864 0.32175 0.33944 0.33971 0.33973 0.34017 0.34032 0.34053 0.34087 0.34097 0.34125 0.34133 0.34152 0.34174 0.34282 0.34310 0.34386 0.34436 0.34564 0.34647 0.34862 0.35168 0.35473 0.35986 0.37158 0.37893 0.39223 0.41968 0.42280 0.42925 0.44020 0.44805 0.45194 0.45274 0.46079 0.47660 0.48157 0.48944 0.49823 0.51493 0.53165 0.61293 0.62210 0.87690 RFO step: Lambda=-5.92909425D-08. 1 2 3 0.00106808 0.00000109 0.00000000 0.00000064 0.00000017 0.00000017 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 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.39823 2.67439 2.79767 2.66231 2.79687 2.68323 2.80509 2.79899 2.63205 1.92898 2.66447 2.68465 1.93100 2.93654 2.92591 2.08876 2.92240 2.09677 2.08817 2.92981 2.09352 2.09223 2.92584 2.09158 2.09736 2.92551 2.10164 2.09164 2.09229 2.09741 2.68260 2.68072 2.66453 2.07100 2.66107 2.06040 2.68907 2.68786 2.08032 2.08755 2.09144 2.09281 2.08312 2.08034 2.08787 2.08961 2.08093 2.00756 2.03539 1.97208 2.10783 2.06097 2.11413 2.23126 2.04791 2.00402 1.95204 1.91860 1.84874 1.93559 1.89012 1.91641 1.96012 1.88523 1.89883 1.90912 1.94093 1.86646 1.96861 1.87914 1.91613 1.89427 1.93573 1.86608 1.94382 1.91723 1.91115 1.92263 1.90965 1.85733 1.94093 1.92846 1.91221 1.90526 1.92730 1.84752 1.94237 1.92688 1.90339 1.92399 1.90080 1.86446 2.13433 2.16634 1.98250 2.04185 2.15148 2.08981 2.10704 2.12265 2.05343 2.07783 2.10935 2.09600 2.04713 2.10572 2.12776 2.03409 2.14946 2.09687 2.11817 2.09939 2.06555 1.83786 1.93626 1.91967 1.93056 1.91627 1.92168 1.92006 1.93469 1.83301 1.92247 1.91678 1.93509 1.92334 1.92113 1.84385 1.92347 1.92825 1.92244 -2.10078 1.11634 -3.10939 -1.02019 1.11016 2.27168 -0.94982 -1.10863 1.02194 3.11284 1.24964 -1.87813 -1.04317 1.08185 -3.12628 1.46082 -2.66421 -0.59484 -1.65683 0.50132 2.57069 0.00765 -3.14064 3.12457 -0.02372 0.01436 -3.12039 -3.12939 0.01904 -3.09655 0.03506 0.04715 -3.10442 1.22212 -2.95431 -0.93421 -0.92644 1.18032 -3.08277 -3.03034 -0.92358 1.09652 -1.24556 2.94820 0.92274 0.92217 -1.16726 3.09047 3.01041 0.92098 -1.10448 0.95780 3.09277 -1.15665 -1.13512 0.99984 3.03361 3.09041 -1.05780 0.97596 -0.94531 1.17340 -3.08080 1.13535 -3.02911 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0.00002 0.00003 0.00003 0.00003 0.00003 0.00000 0.00003 0.00004 0.00001 0.00006 0.00006 0.00003 0.00000 -0.00003 -0.00003 -0.00001 -0.00004 -0.00004 -0.00001 -0.00003 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00003 0.00003 -0.00005 -0.00007 0.00005 0.00003 0.00016 0.00007 0.00004 -0.00004 -0.00002 -0.00006 0.00000 -0.00004 -0.00002 -0.00013 0.00007 -0.00005 0.00006 0.00000 0.00018 0.00013 -0.00013 -0.00007 -0.00008 -0.00003 0.00007 0.00009 -0.00008 -0.00001 -0.00035 -0.00005 -0.00009 0.00003 -0.00004 0.00000 -0.00006 0.00000 0.00001 -0.00002 0.00000 -0.00004 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00006 0.00006 0.00002 -0.00001 -0.00011 0.00000 0.00007 -0.00008 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00027 0.00019 0.00023 0.00006 -0.00006 -0.00001 0.00008 -0.00003 -0.00005 -0.00011 0.00010 -0.00019 0.00000 0.00006 0.00014 -0.00004 0.00008 0.00004 -0.00002 -0.00005 0.00001 -0.00004 0.00002 -0.00002 -0.00002 0.00002 0.00004 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00010 0.00013 0.00017 -0.00021 0.00005 -0.00015 0.00016 0.00001 0.00007 -0.00002 -0.00004 0.00007 0.00002 0.00004 -0.00008 -0.00004 -0.00001 0.00016 0.00019 0.00010 -0.00015 -0.00002 -0.00026 0.00006 0.00000 -0.00005 0.00006 -0.00001 -0.00007 0.00129 0.00111 -0.00019 -0.00023 -0.00020 0.00067 0.00085 0.00027 0.00032 0.00017 -0.00170 -0.00216 0.00043 0.00055 0.00044 0.00178 0.00178 0.00188 0.00277 0.00277 0.00287 -0.00019 -0.00021 -0.00121 -0.00123 -0.00128 -0.00126 -0.00163 -0.00161 0.00037 0.00026 0.00071 0.00060 -0.00008 -0.00008 -0.00001 -0.00013 -0.00013 -0.00006 -0.00033 -0.00033 -0.00027 0.00015 0.00018 0.00013 0.00009 0.00012 0.00007 0.00024 0.00027 0.00022 0.00007 0.00009 0.00009 0.00001 0.00003 0.00003 0.00005 0.00007 0.00007 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00004 0.00005 0.00006 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00006 -0.00005 -0.00001 -0.00004 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00004 0.00003 -0.00006 -0.00001 0.00005 0.00009 0.00026 0.00013 0.00015 0.00002 0.00004 -0.00013 0.00000 -0.00018 -0.00043 -0.00027 -0.00030 -0.00013 -0.00009 0.00037 -0.00028 0.00018 0.00031 -0.00015 0.00048 0.00003 2.39830 2.67448 2.79759 2.66230 2.79652 2.68319 2.80500 2.79902 2.63201 1.92898 2.66440 2.68465 1.93101 2.93653 2.92591 2.08872 2.92239 2.09676 2.08818 2.92979 2.09353 2.09220 2.92584 2.09157 2.09736 2.92552 2.10165 2.09163 2.09228 2.09740 2.68253 2.68078 2.66455 2.07099 2.66096 2.06040 2.68914 2.68778 2.08032 2.08757 2.09143 2.09280 2.08315 2.08037 2.08785 2.08961 2.08093 2.00729 2.03559 1.97231 2.10789 2.06091 2.11412 2.23133 2.04788 2.00397 1.95194 1.91870 1.84855 1.93559 1.89018 1.91654 1.96008 1.88530 1.89886 1.90909 1.94088 1.86647 1.96856 1.87916 1.91610 1.89425 1.93576 1.86613 1.94380 1.91726 1.91115 1.92264 1.90965 1.85731 1.94094 1.92843 1.91223 1.90528 1.92731 1.84747 1.94238 1.92688 1.90338 1.92401 1.90078 1.86446 2.13436 2.16631 1.98249 2.04185 2.15149 2.08981 2.10706 2.12264 2.05343 2.07780 2.10925 2.09614 2.04729 2.10551 2.12782 2.03394 2.14962 2.09687 2.11823 2.09937 2.06550 1.83793 1.93627 1.91971 1.93048 1.91624 1.92166 1.92022 1.93488 1.83311 1.92232 1.91676 1.93483 1.92340 1.92113 1.84380 1.92354 1.92824 1.92237 -2.09950 1.11745 -3.10958 -1.02042 1.10996 2.27235 -0.94898 -1.10836 1.02226 3.11300 1.24794 -1.88029 -1.04274 1.08240 -3.12585 1.46260 -2.66243 -0.59295 -1.65406 0.50409 2.57357 0.00746 -3.14085 3.12336 -0.02495 0.01308 -3.12166 -3.13102 0.01743 -3.09618 0.03532 0.04786 -3.10382 1.22204 -2.95439 -0.93422 -0.92657 1.18019 -3.08283 -3.03067 -0.92392 1.09625 -1.24541 2.94838 0.92287 0.92225 -1.16714 3.09053 3.01065 0.92126 -1.10425 0.95787 3.09286 -1.15657 -1.13512 0.99988 3.03364 3.09046 -1.05774 0.97602 -0.94531 1.17342 -3.08084 1.13535 -3.02910 -1.00018 -3.10275 -0.98402 1.04490 -0.96862 -3.11109 1.12869 -3.10051 1.04021 -1.00319 1.14669 -0.99578 -3.03918 0.95806 3.10218 -1.14079 -1.17414 0.96997 3.01019 3.08484 -1.05423 0.98599 -3.11434 0.01472 0.03697 -3.11716 3.12552 -0.01508 -0.02642 3.11616 3.06252 -0.00189 -0.06702 -3.13144 -3.08427 -0.01906 0.05635 3.12156 -0.01245 3.11603 -3.07515 0.05332 0.02727 -3.10136 3.08637 -0.04226 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000010 0.006018 0.001068 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.505467e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 15 15 16 16 17 18 20 20 20 21 21 21 22 22 22 13 17 20 18 21 19 22 7 13 34 13 14 35 8 9 23 10 24 25 11 26 27 12 28 29 12 30 31 32 33 15 16 18 36 17 37 19 19 38 39 40 41 42 43 44 45 46 1.2691 1.4152 1.4805 1.4088 1.48 1.4199 1.4844 1.4812 1.3928 1.0208 1.41 1.4207 1.0218 1.554 1.5483 1.1053 1.5465 1.1096 1.105 1.5504 1.1078 1.1072 1.5483 1.1068 1.1099 1.5481 1.1121 1.1068 1.1072 1.1099 1.4196 1.4186 1.41 1.0959 1.4082 1.0903 1.423 1.4224 1.1009 1.1047 1.1067 1.1075 1.1023 1.1009 1.1049 1.1058 1.1012 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 17 18 19 7 7 13 13 13 14 5 5 5 8 8 9 7 7 7 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 12 12 30 10 10 10 11 11 32 1 1 5 6 6 15 14 14 18 14 14 17 2 2 16 3 3 15 4 4 17 2 2 2 38 38 39 3 3 3 41 41 42 4 4 4 44 44 45 2 3 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 20 21 22 13 34 34 14 35 35 8 9 23 9 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 5 6 6 15 16 16 18 36 36 17 37 37 16 19 19 15 19 19 17 18 18 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 115.0245 116.6195 112.992 120.7698 118.0849 121.1307 127.8415 117.3366 114.8218 111.8439 109.9279 105.9251 110.9012 108.2962 109.802 112.3064 108.0155 108.7947 109.3842 111.207 106.9405 112.793 107.6665 109.786 108.5337 110.9093 106.9188 111.3729 109.849 109.501 110.1586 109.4149 106.4171 111.2071 110.4924 109.5615 109.1635 110.4263 105.8548 111.2897 110.4019 109.0562 110.2366 108.9078 106.8256 122.2881 124.1221 113.5886 116.9893 123.2708 119.7375 120.7245 121.6186 117.6532 119.0512 120.8567 120.0921 117.2917 120.6491 121.9119 116.5448 123.155 120.1417 121.362 120.2863 118.3471 105.3018 110.9394 109.989 110.613 109.7944 110.1039 110.0115 110.8496 105.0237 110.1494 109.8235 110.8725 110.1994 110.0724 105.6449 110.2068 110.4804 110.1477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 17 17 17 21 21 18 18 18 22 22 19 19 19 13 13 13 34 34 34 7 7 34 34 14 14 35 35 13 13 35 35 5 5 5 9 9 9 23 23 23 5 5 5 8 8 8 23 23 23 7 7 7 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 6 6 16 16 6 6 15 15 14 14 36 36 14 14 37 37 2 2 16 16 3 3 15 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 17 17 20 20 20 18 18 21 21 21 19 19 22 22 22 7 7 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 16 19 38 39 40 15 19 41 42 43 17 18 44 45 46 8 9 23 8 9 23 1 6 1 6 1 5 1 5 15 16 15 16 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 12 30 31 12 30 31 12 30 31 11 32 33 11 32 33 11 32 33 10 32 33 10 32 33 10 32 33 18 36 18 36 17 37 17 37 3 19 3 19 2 19 2 19 4 18 4 18 4 17 4 -120.3661 63.9616 -178.1551 -58.4525 63.6077 130.1576 -54.4208 -63.52 58.5529 178.3524 71.5989 -107.6087 -59.7693 61.9856 -179.1227 83.6991 -152.6479 -34.0816 -94.9296 28.7235 147.2897 0.4383 -179.9456 179.0248 -1.359 0.8227 -178.7853 -179.301 1.091 -177.4194 2.0088 2.7016 -177.8701 70.0221 -169.2695 -53.5263 -53.0812 67.6272 -176.6296 -173.6258 -52.9175 62.8257 -71.3653 168.9194 52.8691 52.8362 -66.879 177.0707 172.4838 52.7685 -63.2818 54.878 177.2028 -66.2712 -65.0379 57.2869 173.8129 177.0676 -60.6077 55.9183 -54.1625 67.231 -176.517 65.051 -173.5554 -57.3035 -177.7776 -56.384 59.8679 -55.4984 -178.251 64.6703 -177.6444 59.603 -57.4757 65.7012 -57.0514 -174.1301 54.8945 177.7421 -65.3618 -67.2724 55.5752 172.4712 176.7475 -60.4049 56.4911 -178.4351 0.8442 2.1155 -178.6053 179.0645 -0.8715 -1.5222 178.5418 175.4672 -0.1008 -3.8399 -179.4079 -176.6906 -1.0768 3.2459 178.8597 -0.7086 178.514 -176.1774 3.0451 1.5449 -177.6863 176.8084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:20,21,22,12,10,11,8,9,16,15,7,14,17,18,19,13,5,6,1,2,3,4/E:(1,2)(5,6)(7,8)(9,10)(13,14)(20,21)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:46O1OOONNCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s1s5s6;s6;s14;s14;s2s16;s3s15;s4s17s18;s2;s3;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.687125 0.000000 6.623743 4.789056 0.000000 6.493742 2.769883 2.769261 0.000000 2.311636 6.575502 7.053813 7.769783 0.000000 2.347433 4.797313 4.797224 5.548601 2.294577 0.000000 2.865056 7.509127 8.466718 9.001261 1.446073 3.675032 0.000000 3.491726 7.997594 9.110236 9.568374 2.456096 4.437858 1.532492 0.000000 4.242999 8.802634 9.336590 10.130997 2.456226 4.677470 1.532367 2.529619 0.000000 4.653583 8.944546 9.384642 10.197617 3.094277 4.963696 2.545191 1.528715 2.953799 0.000000 5.239926 9.669859 9.604087 10.726354 3.094364 5.178631 2.545156 2.953937 1.528690 2.525442 0.000000 5.602409 10.050454 10.184493 11.208721 3.680773 5.750524 2.968824 2.527224 2.527002 1.525717 1.525551 0.000000 1.228668 5.178505 6.114182 6.500932 1.398655 1.397614 2.501050 3.302869 3.724921 4.149586 4.492207 4.984075 0.000000 3.001042 3.640700 3.640866 4.134218 3.669318 1.414383 4.986799 5.671307 6.051170 6.246472 6.592655 7.128618 2.525939 0.000000 4.368977 4.152035 2.380945 3.660844 4.681807 2.416281 6.087337 6.769473 7.000458 7.129533 7.348776 7.930515 3.748071 1.385531 0.000000 2.834924 2.381035 4.152056 3.661156 4.316219 2.416281 5.416355 6.018326 6.642278 6.837915 7.392070 7.843580 2.952443 1.385245 2.416002 0.000000 4.158828 1.362352 3.664214 2.389236 5.703183 3.690787 6.808351 7.370788 8.029043 8.170033 8.767467 9.210649 4.346712 2.399302 2.789728 1.394866 0.000000 5.324286 3.664171 1.362268 2.388706 5.984745 3.690902 7.353500 7.995979 8.327895 8.415721 8.731103 9.284899 4.921999 2.399586 1.394965 2.789835 2.416012 0.000000 5.239461 2.394589 2.394798 1.363524 6.412571 4.185077 7.663110 8.257604 8.779724 8.876122 9.362955 9.858106 5.162289 2.770694 2.416124 2.416082 1.394884 1.394964 0.000000 5.206892 1.426233 5.511358 3.394053 7.159595 5.514202 8.005466 8.236516 9.409942 9.148252 10.215767 10.394838 5.788736 4.443322 4.965796 3.218773 2.378212 4.467055 3.233116 0.000000 7.361073 5.511328 1.426156 3.394004 7.701247 5.513631 9.109759 9.930776 9.830404 10.234775 10.137485 10.888849 6.823826 4.443132 3.218302 4.965557 4.467079 2.378105 3.233268 6.440158 0.000000 7.011808 2.908740 3.813947 1.425769 8.459099 6.324687 9.617364 10.304356 10.710794 11.072833 11.451333 12.033430 7.154499 4.947247 4.630602 4.286535 2.978796 3.455565 2.378143 3.737826 3.988377 0.000000 2.521167 7.162147 8.677190 8.909527 2.057490 3.932203 1.097134 2.143106 2.143152 3.468444 3.468500 3.917317 2.601018 5.089837 6.312524 5.267007 6.622168 7.480721 7.613385 7.687216 9.278223 9.387510 0.000000 4.143144 8.674332 10.120445 10.432513 3.381489 5.412043 2.154586 1.097539 2.823816 2.148214 3.372473 2.811169 4.176085 6.612003 7.770133 6.830859 8.167094 8.967584 9.142298 8.871809 10.924519 11.099067 2.397686 0.000000 3.036664 7.258110 8.656253 8.912489 2.658168 4.163141 2.175486 1.096543 3.483204 2.155717 3.944567 3.469312 3.051753 5.226207 6.371339 5.419014 6.709747 7.500030 7.646236 7.361321 9.581351 9.681459 2.526895 1.760745 0.000000 4.828667 9.463246 10.336283 10.980041 3.382000 5.621584 2.155384 2.825868 1.097557 3.374538 2.149043 2.812939 4.536515 6.959174 7.983702 7.417468 8.799202 9.281623 9.643222 10.031070 10.827649 11.498638 2.398069 2.678317 3.831123 0.000000 4.370659 8.699778 9.053160 9.912061 2.653037 4.583545 2.171982 3.481089 1.096775 3.942971 2.156436 3.469547 3.786445 5.903395 6.778514 6.540961 7.889579 8.087720 8.576686 9.458093 9.397395 10.402057 2.523994 3.828516 4.317919 1.762190 0.000000 5.355876 9.491715 10.077757 10.803194 4.079056 5.800892 3.484614 2.158014 3.937646 1.095928 3.468682 2.155944 4.987237 6.998211 7.880273 7.503875 8.788170 9.111771 9.518036 9.544478 11.015800 11.724550 4.277029 2.438893 2.492338 4.176661 4.973007 0.000000 4.515336 8.491484 8.514511 9.499075 2.854386 4.351791 2.853768 2.161381 3.385949 1.096862 2.825812 2.155970 3.812174 5.591462 6.336806 6.320900 7.610544 7.623866 8.185825 8.704311 9.395489 10.456164 3.856496 3.055027 2.456843 4.066271 4.197391 1.760084 0.000000 5.162601 9.307556 8.777554 10.107475 2.863763 4.619038 2.861728 3.393221 2.165727 2.830892 1.096302 2.156307 4.214158 6.007645 6.605231 6.961563 8.296160 7.999607 8.751755 9.895962 9.288684 10.889178 3.864128 4.070294 4.208065 3.058037 2.459064 3.826982 2.691455 0.000000 6.207567 10.631813 10.425723 11.642111 4.079795 6.113289 3.483478 3.936076 2.156474 3.467746 1.096097 2.154398 5.468755 7.519877 8.217571 8.349667 9.717978 9.604825 10.281470 11.234385 10.864966 12.328124 4.275455 4.171541 4.972891 2.435711 2.494902 4.287278 3.823425 1.757425 0.000000 6.460985 10.745297 10.484884 11.709968 4.445011 6.319306 3.958332 3.472088 3.471888 2.157471 2.157300 1.095770 5.734860 7.672108 8.332093 8.497597 9.832891 9.690325 10.369920 11.062511 11.199603 12.613596 4.959165 3.807996 4.290988 3.809575 4.291295 2.501299 2.450429 2.447881 2.501029 0.000000 6.113941 10.688878 11.145944 12.029600 4.398862 6.585506 3.384677 2.820834 2.820626 2.154339 2.154260 1.096992 5.666595 7.959527 8.850766 8.561438 9.940748 10.191097 10.681805 11.002971 11.845343 12.799656 4.131756 2.661387 3.813436 2.663354 3.814958 2.447409 3.056774 3.056354 2.444069 1.761529 0.000000 3.191620 7.073183 6.856908 7.931644 1.015016 2.398361 2.128700 2.981585 2.641838 3.128819 2.807488 3.510744 2.078758 3.804629 4.558213 4.721889 6.058830 5.932268 6.569514 7.687891 7.466948 8.704464 2.946135 3.966595 3.291329 3.703422 2.746156 4.158094 2.647456 2.240650 3.750158 4.072874 4.399076 0.000000 3.206125 5.664456 4.826451 6.056584 2.372524 1.016973 3.817347 4.597726 4.563028 4.836499 4.803519 5.454344 2.064201 2.067449 2.547347 3.305088 4.464222 3.936441 4.713416 6.387377 5.469936 6.901233 4.298602 5.629248 4.490540 5.599390 4.424007 5.724212 4.105796 4.072146 5.679192 5.888338 6.383574 2.031567 0.000000 4.901904 5.238975 2.615919 4.538264 4.694001 2.652697 6.139237 6.838948 6.873664 6.991760 7.025588 7.655550 4.049723 2.155682 1.086940 3.402290 3.876664 2.152877 3.399864 6.022835 3.288352 5.526000 6.522804 7.885162 6.566746 7.916992 6.622781 7.775657 6.122303 6.169850 7.830176 7.941298 8.638705 4.337544 2.341537 0.000000 2.150395 2.547405 5.230267 4.493534 4.093863 2.714157 4.962614 5.512446 6.278114 6.519886 7.177807 7.564904 2.700068 2.187987 3.419577 1.080086 2.105769 3.868043 3.366299 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0.80459 0.83611 -0.08355 -0.05512 0.19951 1.17431 0.81386 0.76725 0.28744 0.90453 0.84443 0.83529 -0.11314 -0.04097 0.18501 1.17427 0.81387 0.76390 0.29197 0.77963 0.95197 0.87345 0.04008 0.11511 0.23309 1.17431 0.81432 0.74784 0.67428 0.97683 0.88218 0.80109 0.20065 0.14895 0.11520 1.17431 0.81431 0.74874 0.67226 0.94227 0.90028 0.81566 0.17423 0.16326 0.12685 1.17430 0.81431 0.74964 0.66726 0.91146 0.95747 0.79097 0.16151 0.19405 0.10888 0.51809 0.22105 0.51816 0.28369 0.51719 0.24388 0.51686 0.27685 0.51765 0.26290 0.51950 0.26905 0.51941 0.27847 0.52220 0.29622 0.51921 0.26578 0.52027 0.27431 0.51857 0.27919 0.50459 0.22093 0.50415 0.20976 0.51624 0.23737 0.50575 0.16327 0.51773 0.25280 0.51749 0.24965 0.51837 0.25465 0.51983 0.25571 0.51963 0.26969 0.51731 0.24762 0.51777 0.23870 0.51716 0.27283 0.51928 0.25390 -2.6382 2.9832 -0.8965 4.0820 -113.6462 -122.7488 -134.6942 -7.3620 -9.3763 -9.4226 10.0502 0.9476 -10.9978 -7.3620 -9.3763 -9.4226 -4.4727 9.5727 -0.8483 44.8982 -9.7768 -62.3885 3.9635 -7.0525 6.6624 -29.2343 -11486.0619 -1758.1926 -575.2832 41.9713 -191.8014 20.5542 -38.3795 41.0069 19.3343 -2168.1866 -2133.3286 -427.9882 -96.6616 12.4937 -4.7340 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:20,21,22,12,10,11,8,9,16,15,7,14,17,18,19,13,5,6,1,2,3,4/E:(1,2)(5,6)(7,8)(9,10)(13,14)(20,21)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:46O1OOONNCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s1s5s6;s6;s14;s14;s2s16;s3s15;s4s17s18;s2;s3;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.817579 0.000000 6.700970 4.952520 0.000000 6.675864 2.883474 2.909495 0.000000 2.332162 6.730079 7.110525 7.961816 0.000000 2.367733 4.908325 4.814518 5.686077 2.345148 0.000000 2.835550 7.619666 8.543082 9.181810 1.481161 3.734757 0.000000 3.407850 8.080577 9.191990 9.742016 2.514239 4.493443 1.553952 0.000000 4.260871 8.953033 9.445608 10.349753 2.480814 4.772627 1.548323 2.555152 0.000000 4.575305 9.051950 9.478342 10.393779 3.136897 5.027814 2.574995 1.546468 2.984441 0.000000 5.251867 9.849679 9.737154 10.977608 3.122912 5.291612 2.580878 2.991899 1.550389 2.556252 0.000000 5.574363 10.203798 10.320453 11.450987 3.730221 5.857120 3.008905 2.556159 2.556727 1.548287 1.548115 0.000000 1.269089 5.339155 6.166804 6.689387 1.392822 1.409976 2.498921 3.288960 3.748571 4.124161 4.511160 4.992256 0.000000 2.994314 3.711323 3.713286 4.268293 3.716271 1.420655 5.023576 5.691260 6.139299 6.290427 6.711002 7.227664 2.542440 0.000000 4.391129 4.220787 2.397586 3.752068 4.739295 2.421551 6.154904 6.822915 7.121529 7.203195 7.499429 8.064412 3.773370 1.419570 0.000000 2.902645 2.411099 4.249467 3.773327 4.433048 2.498360 5.497835 6.067295 6.772739 6.909188 7.547930 7.969881 3.064997 1.418577 2.454651 0.000000 4.260050 1.415226 3.760283 2.478746 5.826179 3.762267 6.905011 7.437578 8.171437 8.253166 8.931891 9.347227 4.468591 2.436262 2.806713 1.408180 0.000000 5.392105 3.748039 1.408834 2.465010 6.071564 3.727455 7.445057 8.073248 8.468276 8.510636 8.898844 9.436759 4.990978 2.459386 1.410007 2.844036 2.443369 0.000000 5.355552 2.465975 2.489929 1.419905 6.548007 4.268111 7.786835 8.363958 8.948463 9.001874 9.559628 10.036698 5.289628 2.849519 2.454654 2.475157 1.422997 1.422353 0.000000 5.820150 1.480464 5.447621 3.065648 7.754518 5.932316 8.617907 8.865759 10.029260 9.762259 10.840565 11.032981 6.371548 4.716352 5.065507 3.504819 2.442785 4.404971 3.084172 0.000000 7.719974 5.416707 1.480042 2.975680 8.252266 5.957626 9.663920 10.151721 10.648394 10.375899 10.874695 11.320687 7.270262 4.804553 3.577132 5.147895 4.423597 2.458430 3.075237 5.520826 0.000000 7.193673 3.176116 3.793571 1.484388 8.561735 6.370064 9.724551 10.441832 10.824287 11.221286 11.590154 12.195897 7.288162 5.001016 4.607536 4.394226 3.131242 3.431251 2.421999 3.614718 4.069528 0.000000 2.476924 7.209884 8.701505 9.025194 2.077014 3.943854 1.105324 2.171389 2.185998 3.510345 3.526949 3.978985 2.586477 5.065173 6.321928 5.286243 6.662001 7.514202 7.675809 8.261276 9.843071 9.441951 0.000000 4.069821 8.741353 10.205687 10.599504 3.442069 5.471474 2.170806 1.109560 2.836137 2.182134 3.403595 2.836539 4.176994 6.629157 7.824567 6.870731 8.227175 9.044583 9.243719 9.518012 11.171062 11.237167 2.432148 0.000000 2.885927 7.290656 8.712637 9.046435 2.707662 4.182041 2.177675 1.105011 3.502939 2.202030 3.993323 3.522665 3.007435 5.197531 6.379786 5.409866 6.723836 7.534292 7.706788 7.965734 9.576421 9.802929 2.507340 1.779516 0.000000 4.832973 9.586020 10.443565 11.183439 3.412813 5.710558 2.160030 2.822503 1.107843 3.384927 2.173232 2.823396 4.560051 7.032099 8.095896 7.525342 8.922543 9.412673 9.796978 10.652130 11.641308 11.609618 2.443440 2.651863 3.821287 0.000000 4.426200 8.871418 9.181917 10.147162 2.677286 4.699471 2.187163 3.514473 1.107160 3.992747 2.203346 3.523296 3.833539 6.021967 6.932527 6.701168 8.060172 8.258098 8.770533 10.055647 10.471574 10.503416 2.543897 3.840060 4.339359 1.779612 0.000000 5.258970 9.565328 10.149436 10.970381 4.129610 5.847828 3.528620 2.186085 3.988979 1.106817 3.516299 2.191658 4.956362 7.014636 7.923571 7.540829 8.835744 9.174606 9.610783 10.142341 10.938970 11.869979 4.335879 2.499630 2.546383 4.210538 5.039607 0.000000 4.427848 8.607748 8.595364 9.694018 2.867572 4.396105 2.869651 2.183878 3.402655 1.109873 2.842667 2.184359 3.760705 5.629544 6.398504 6.392125 7.691661 7.709086 8.307640 9.288043 9.454157 10.594700 3.876289 3.096716 2.512961 4.072794 4.235478 1.775172 0.000000 5.183881 9.508666 8.911811 10.370143 2.880353 4.734698 2.901917 3.433046 2.201779 2.853259 1.112142 2.182633 4.228919 6.142135 6.767050 7.135699 8.475101 8.176902 8.960696 10.493290 10.042146 11.027510 3.918893 4.109191 4.258609 3.100959 2.532498 3.857285 2.690240 0.000000 6.238628 10.821984 10.561394 11.899652 4.108458 6.231300 3.528701 3.990876 2.185850 3.518211 1.106847 2.194954 5.497772 7.649489 8.380325 8.518165 9.894764 9.783430 10.488124 11.860358 11.739277 12.457317 4.348802 4.221309 5.036570 2.484875 2.537489 4.360324 3.855610 1.770473 0.000000 6.456499 10.939870 10.667727 11.999239 4.518151 6.462416 4.019799 3.518181 3.518358 2.195051 2.192787 1.107192 5.767887 7.817144 8.514141 8.664423 10.008769 9.889087 10.593229 11.717101 11.612052 12.816761 5.037326 3.844627 4.369884 3.832363 4.369029 2.535295 2.509117 2.494247 2.541855 0.000000 6.063902 10.805195 11.270813 12.246900 4.440341 6.677497 3.404007 2.829084 2.832022 2.179727 2.177645 1.109904 5.664615 8.034947 8.967712 8.657466 10.049417 10.325125 10.836420 11.636747 12.283229 12.943441 4.176540 2.657632 3.844641 2.646491 3.843739 2.502343 3.094767 3.091773 2.497724 1.780220 0.000000 3.246710 7.292493 6.971608 8.190095 1.020772 2.519884 2.158561 3.092879 2.613049 3.249304 2.810713 3.592627 2.109977 3.937456 4.697565 4.911436 6.248545 6.092796 6.775443 8.312559 8.134815 8.830126 2.946501 4.059811 3.427093 3.687967 2.686980 4.292621 2.767889 2.234486 3.728009 4.192134 4.464348 0.000000 3.247905 5.752797 4.768853 6.143349 2.464410 1.021843 3.945255 4.739911 4.723384 4.994680 4.992293 5.652499 2.086972 2.069119 2.517112 3.372082 4.505025 3.924178 4.752555 6.745681 5.950481 6.859728 4.369706 5.774418 4.599706 5.758221 4.592776 5.867051 4.240275 4.259269 5.865088 6.125970 6.571258 2.203915 0.000000 4.928026 5.316497 2.565721 4.612825 4.752461 2.659787 6.226357 6.917039 7.016307 7.088828 7.198603 7.815980 4.067086 2.201698 1.095927 3.458983 3.902198 2.150243 3.431512 6.128187 3.763829 5.459321 6.555241 7.968019 6.603169 8.056532 6.799423 7.843755 6.201012 6.350137 8.015498 8.151351 8.788592 4.475358 2.307528 0.000000 2.202060 2.623395 5.339688 4.646641 4.177989 2.768680 4.997914 5.507767 6.358045 6.533593 7.275675 7.628555 2.794765 2.188089 3.448900 1.090317 2.170575 3.934277 3.457723 3.706639 6.212948 5.140373 4.627412 6.192464 4.805107 6.988925 6.360040 7.127448 6.176523 7.020214 8.258136 8.416644 8.202949 4.853851 3.769075 4.373265 0.000000 6.392654 2.064913 6.438087 3.863352 8.472555 6.786547 9.220366 9.460310 10.642261 10.459433 11.549774 11.733733 7.088541 5.627227 6.068939 4.320304 3.333023 5.413669 4.043738 1.100856 6.501316 4.087939 8.756467 10.019442 8.547567 11.185890 10.665113 10.815297 10.069323 11.276473 12.560899 12.471770 12.266532 9.104336 7.651592 7.147872 4.330061 0.000000 6.582862 2.140339 4.941756 2.375520 8.343830 6.337676 9.327642 9.606878 10.699736 10.398379 11.426838 11.652652 6.975710 5.013587 5.052285 3.998189 2.728496 4.130698 2.821007 1.104684 4.789598 3.072022 9.049436 10.330386 8.727227 11.393287 10.687152 10.793917 9.831034 10.987951 12.438851 12.273958 12.325656 8.798903 7.041936 6.059329 4.443904 1.813415 0.000000 5.509328 2.129988 5.717031 3.732358 7.424107 5.733087 8.232625 8.301446 9.699849 9.136760 10.433962 10.483781 6.081231 4.641618 5.092407 3.497284 2.753088 4.622259 3.495674 1.106740 5.739117 4.541404 7.942735 8.949482 7.337901 10.308471 9.843568 9.422270 8.666776 10.111679 11.489243 11.135020 11.077224 8.000208 6.553219 6.109306 3.593639 1.806085 1.812642 0.000000 7.589313 5.625274 2.130455 3.541161 8.060478 5.848928 9.448822 9.781015 10.475842 9.903391 10.602230 10.911588 7.122159 4.791174 3.638499 5.190015 4.603548 2.775224 3.432273 5.585006 1.107468 4.836834 9.705196 10.814131 9.167519 11.469332 10.407995 10.381463 8.949161 9.768982 11.502341 11.144716 11.885353 7.932614 5.822450 3.761907 6.209924 6.619487 4.910678 5.589215 0.000000 7.921516 4.929881 2.137064 2.252972 8.737820 6.406416 10.098452 10.575118 11.167857 10.925104 11.512134 11.939826 7.638121 5.119904 4.072690 5.163216 4.180312 2.749890 2.824725 4.873064 1.102341 3.335292 10.171597 11.549178 9.927727 12.115328 10.993936 11.465049 10.057654 10.741488 12.407966 12.300867 12.857582 8.733807 6.554985 4.497988 6.181387 5.771476 4.014633 5.216226 1.811823 0.000000 8.642530 6.431434 2.060862 3.844697 9.001207 6.744556 10.445840 10.983439 11.334908 11.128237 11.487655 11.990647 8.104518 5.676205 4.352907 6.132139 5.440345 3.337361 4.058999 6.557285 1.100871 4.722470 10.670456 12.024699 10.467953 12.358625 11.105288 11.716816 10.170841 10.597143 12.298122 12.222629 12.986134 8.789439 6.613713 4.330491 7.212115 7.503980 5.776680 6.818342 1.807017 1.814336 0.000000 6.733909 2.527260 4.562155 2.134639 8.312512 6.263807 9.359501 10.079990 10.498043 10.987693 11.384201 11.978178 6.998631 4.946904 4.868381 4.091007 2.869411 3.901224 2.697729 3.148562 4.973212 1.104855 8.964692 10.796768 9.423983 11.206056 10.188756 11.628930 10.455601 10.917076 12.258268 12.675492 12.652075 8.696021 6.883966 5.823669 4.641193 3.429362 2.907739 4.166892 5.634294 4.276396 5.716141 0.000000 7.286886 3.867984 3.499541 2.133734 8.426051 6.244637 9.638567 10.486593 10.615088 11.225601 11.358074 12.084711 7.240158 4.956423 4.426746 4.594136 3.543209 3.330372 2.713148 4.555317 4.038834 1.105772 9.389025 11.307213 9.947924 11.433785 10.197091 11.952738 10.580202 10.750858 12.162116 12.687023 12.857969 8.605175 6.619125 5.145273 5.403604 5.073082 4.089538 5.426509 4.944873 3.515965 4.527995 1.813125 0.000000 8.233176 3.949359 4.433079 2.073070 9.636710 7.425579 10.799291 11.476174 11.916626 12.242860 12.668757 13.248230 8.353789 6.038213 5.569541 5.411655 4.085102 4.297547 3.325873 4.056562 4.394345 1.101180 10.513312 12.268783 10.802944 12.700181 11.603855 12.859656 11.599435 12.093462 13.542633 13.853006 14.001824 9.899342 7.898119 6.376471 6.134479 4.381994 3.324290 5.017090 5.187897 3.486430 4.921201 1.812368 1.809462 0.000000 0.6192912 0.1002447 0.0919704 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= 255 255 255 255 255 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 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= 16290 NPrTT= 82344 LenC2= 12967 LenP2D= 39890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.51D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 253 253 253 253 253 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1032.67596788247 -1032.67806374078 -0.002095858308 -1032.99456513946 -0.316501398675 -1033.00281884789 -0.008253708430 -1033.12369572570 -0.120876877816 -1033.12674509146 -0.003049365758 -1033.12720832577 -0.000463234310 -1033.12727561807 -0.000067292297 -1033.12728313961 -0.000007521546 -1033.12715827448 0.000124865134 -1033.12715875583 -0.000000481347 -1033.12715870071 0.000000055114 -1033.12715882390 -0.000000123186 -1033.12715883119 -0.000000007297 -1033.12715883138 -0.000000000191 -1033.12715883148 -0.000000000098 -1033.12715883146 0.000000000021 -1033.12715883 17 1.029798913318e+03 -6.072478687549e+03 2.179818029245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645367. IVT= 237866 IEndB= 237866 NGot= 2818572288 MDV= 2168659342 LenX= 2168659342 LenY= 2168587077 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03792824e+00 1.17367252e+00 -3.52722392e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 1 1 1 1 0.008406044 -0.049772144 -0.009874858 0.014443100 -0.019508694 -0.029487395 0.012981539 0.018041916 0.030574753 0.022091830 0.012954696 0.022950040 0.012462717 0.008373216 -0.000739762 0.006567216 0.008991939 0.002697521 -0.003704325 -0.010707216 -0.004593118 -0.004295631 -0.004506470 0.005787872 -0.000848183 0.002941150 -0.002689648 -0.001094655 -0.001184724 0.002475825 -0.004304717 0.001101670 -0.002000833 -0.002553398 0.003063256 0.003580215 -0.020329241 0.044584583 0.008083447 -0.032543714 -0.008084187 -0.004409287 0.001287847 0.013418398 0.003719256 0.015278940 -0.023245354 -0.003442633 -0.023488647 0.017646316 0.006736602 -0.014808141 -0.003836566 -0.005232857 0.001423682 -0.005438503 -0.003062188 0.002871141 -0.009667590 0.013416350 0.006872944 0.006944085 -0.009301062 0.016310339 -0.008636298 -0.012867484 0.004488051 -0.004198067 -0.002695448 -0.005109734 -0.005395245 -0.002643564 0.005739267 -0.003800226 -0.000639588 -0.003959481 -0.004972011 -0.001541881 0.004010437 0.000527847 -0.006140604 -0.001592238 -0.002743865 0.006522105 0.006034431 0.004655625 0.003474187 0.005789447 0.007305681 0.002559846 -0.003701463 0.005182465 -0.003810121 -0.004135616 0.005064153 0.004510534 -0.006131693 -0.004516348 -0.002229629 -0.004086813 0.004479241 0.000249206 0.000092616 0.003588231 0.000165796 -0.000553822 0.006251146 0.001578637 -0.010053916 -0.001348807 -0.001680575 0.001912220 -0.003930501 -0.004160278 0.004111644 0.003370643 0.007945874 -0.007323573 -0.001622054 0.005665605 0.004778584 -0.003857219 -0.007629188 -0.006227902 0.003712510 -0.007879435 0.002521010 0.002813757 0.004378484 -0.001355545 -0.007677001 -0.003988553 -0.004744030 -0.001017695 -0.006169850 0.006471432 0.004654259 0.001837686 0.049772144 0.010651422 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1033.15818247969 -1033.15820612629 -0.000023646603 -1033.15820502557 0.000001100720 -1033.15820652713 -0.000001501563 -1033.15820653367 -0.000000006533 -1033.15820654199 -0.000000008323 -1033.15820654294 -0.000000000950 -1033.15820654298 -0.000000000045 -1033.15820654301 -0.000000000025 -1033.15820654 9 1.028139816707e+03 -6.010789535110e+03 2.150201017739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645367. IVT= 237866 IEndB= 237866 NGot= 2818572288 MDV= 2168659342 LenX= 2168659342 LenY= 2168587077 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13249 0.85922 0.96940 0.86099 1.29579 1.01605 1.07726 0.44184 0.22813 0.41453 1.13234 0.85941 0.94097 0.91760 1.23709 1.06724 1.12018 0.37793 0.29281 0.35809 1.13233 0.85941 0.94211 0.90781 1.14041 1.11902 1.16770 0.29929 0.34083 0.38733 1.13233 0.85943 0.93748 0.92463 1.00796 1.33920 1.07879 0.25556 0.45198 0.32306 1.15912 0.83119 0.81681 0.72852 0.94860 0.96371 1.20619 0.13792 0.14492 0.51881 1.15909 0.83119 0.81678 0.74759 0.96032 0.97026 1.20047 0.16051 0.16508 0.49852 1.17438 0.81414 0.73084 0.58833 0.79646 0.88048 0.90432 0.00627 0.07841 0.04960 1.17430 0.81421 0.72379 0.63358 0.91729 0.88113 0.85958 0.19525 0.13825 0.08182 1.17428 0.81421 0.72104 0.65249 0.88866 0.87977 0.89301 0.13767 0.12728 0.16617 1.17430 0.81428 0.72250 0.62490 0.87997 0.88063 0.89402 0.12886 0.12812 0.15534 1.17431 0.81427 0.72283 0.62261 0.89984 0.87735 0.87341 0.19189 0.14408 0.08730 1.17431 0.81428 0.72319 0.62227 0.88279 0.90584 0.86321 0.14330 0.16747 0.07986 1.17447 0.81441 0.79161 0.12298 0.85349 0.85893 0.78502 0.11061 0.05394 0.15640 1.17438 0.81408 0.76490 0.30363 0.80999 0.95601 0.80669 -0.10703 -0.32416 0.19980 1.17426 0.81407 0.73847 0.58613 0.90146 0.91886 0.83388 0.28821 0.16005 0.28163 1.17428 0.81399 0.74306 0.59837 0.91429 0.93605 0.80060 0.13018 0.19938 0.24011 1.17443 0.81385 0.76499 0.35850 0.93209 0.78091 0.82211 -0.15777 -0.04627 0.22214 1.17443 0.81390 0.76599 0.34823 0.89954 0.81353 0.82275 -0.13495 -0.01439 0.20582 1.17433 0.81395 0.75347 0.35823 0.75316 0.92843 0.88301 0.00441 0.08441 0.24074 1.17438 0.81431 0.74670 0.69478 0.88762 0.95020 0.78831 0.16336 0.19019 0.11772 1.17438 0.81431 0.74781 0.69311 0.82634 0.97931 0.82083 0.13443 0.20353 0.13210 1.17439 0.81429 0.74689 0.69553 0.92960 0.95252 0.74013 0.18531 0.19089 0.09422 0.51375 0.22804 0.51289 0.29346 0.51281 0.24484 0.51245 0.28417 0.51344 0.26966 0.51477 0.28006 0.51351 0.28968 0.51571 0.30949 0.51454 0.27516 0.51527 0.28297 0.51320 0.29193 0.49876 0.21972 0.50002 0.20823 0.51137 0.24572 0.49986 0.16939 0.51430 0.25866 0.50917 0.23978 0.51274 0.26544 0.51299 0.27486 0.50743 0.22778 0.51440 0.25989 0.50975 0.23617 0.51240 0.25767 0.51459 0.26214 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 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 H H H H -0.295728 -0.303656 -0.296239 -0.310400 -0.455793 -0.509830 -0.023214 -0.419194 -0.454591 -0.402929 -0.407893 -0.376529 0.278143 0.601706 -0.697028 -0.550308 0.335024 0.305148 0.005854 -0.527578 -0.526153 -0.523780 0.258208 0.193647 0.242349 0.203387 0.216901 0.205177 0.196810 0.174799 0.210293 0.201762 0.194871 0.281511 0.291753 0.242911 0.330749 0.227045 0.251042 0.221824 0.212154 0.264789 0.225706 0.254080 0.229933 0.223268 0.00000 -5.97304197e-01 1.19497786e+00 3.87090476e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5182 3.0373 0.9839 3.5353 -100.8156 -131.9614 -130.4698 -9.2953 3.9811 -1.2006 20.2667 -10.8791 -9.3875 -9.2953 3.9811 -1.2006 67.4647 3.3455 39.6334 27.0356 -14.3754 0.1864 29.3872 -4.3675 34.6925 8.6667 -11825.8989 -1733.8243 -679.6205 31.7116 144.0709 -20.2129 -14.1516 162.8823 -10.1966 -2303.9009 -2187.1081 -405.1533 34.3440 147.3830 7.2780 0 -1033.1582065 4.945E-9 2.106E-5 15.0677618,-8.0883711,-6.9793907,-6.9108236,2.9598272,-0.8925978 C01 [X(C16H24N2O4)] -0.5973042 1.1949779 0.3870905 @ -0.000000174 -0.000012195 -0.000005708 -0.000005972 0.000000367 -0.000004278 0.000063055 0.000029751 0.000071092 -0.000027332 0.000014847 0.000004729 0.000025863 -0.000007830 0.000004281 -0.000013333 -0.000032101 0.000014523 -0.000038110 -0.000003135 -0.000019515 0.000003010 0.000008907 -0.000017854 0.000008718 -0.000009518 -0.000010315 0.000003035 -0.000007057 0.000006151 -0.000001247 -0.000009503 -0.000002452 -0.000002371 -0.000002463 -0.000001692 -0.000001127 0.000027267 -0.000015537 0.000029230 0.000050927 -0.000001385 -0.000035609 0.000005231 0.000003099 0.000040322 -0.000018346 -0.000000589 -0.000035754 -0.000019815 0.000004845 0.000011182 -0.000057205 -0.000005064 0.000033361 0.000048716 0.000001590 0.000013328 0.000016202 0.000012717 -0.000112478 -0.000017698 -0.000108257 -0.000013486 0.000005627 0.000007897 0.000015491 -0.000001282 0.000016035 0.000000245 -0.000002430 0.000005944 -0.000000151 -0.000001458 0.000004642 -0.000001996 -0.000004638 0.000001519 0.000000189 -0.000007008 0.000004671 0.000001115 -0.000000261 -0.000002831 -0.000001698 -0.000002637 -0.000005087 -0.000001815 -0.000005149 -0.000005291 0.000000247 -0.000003990 -0.000002551 -0.000001757 -0.000006292 -0.000003708 0.000002119 -0.000003293 -0.000002517 -0.000003868 -0.000000673 0.000025083 -0.000001910 0.000001363 -0.000013423 0.000000422 -0.000002977 -0.000003039 -0.000003411 0.000004498 -0.000000797 0.000001277 0.000003559 0.000004405 -0.000001577 -0.000000731 0.000001861 0.000002038 0.000002186 -0.000001812 0.000010356 -0.000004612 0.000007414 0.000015662 0.000014344 0.000021972 0.000013404 -0.000000125 0.000001365 0.000005004 -0.000000831 0.000004784 0.000007165 0.000004733 0.000003210 -0.000000662 0.000006730 -0.000000127 284.1821999999998 AuxInfo=1/0/N:20,21,22,12,10,11,8,9,16,15,7,14,17,18,19,13,5,6,1,2,3,4/E:(1,2)(5,6)(7,8)(9,10)(13,14)(20,21)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:46O1OOONNCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s1s5s6;s6;s14;s14;s2s16;s3s15;s4s17s18;s2;s3;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000120892 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H24N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:20,21,22,12,10,11,8,9,16,15,7,14,17,18,19,13,5,6,1,2,3,4/E:(1,2)(5,6)(7,8)(9,10)(13,14)(20,21)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:46O1OOONNCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s1s5s6;s6;s14;s14;s2s16;s3s15;s4s17s18;s2;s3;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18998.inp" -scrdir="/scratch/" chk=000120892-Freq.chk nprocshared=12 mem=21GB #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 000120892 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 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 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 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 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| 0.000342 0.000065 0.066057 0.025481 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.037912e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1799.2904737372 268 624 268 83 83 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 0 284.1821999999998 AuxInfo=1/0/N:20,21,22,12,10,11,8,9,16,15,7,14,17,18,19,13,5,6,1,2,3,4/E:(1,2)(5,6)(7,8)(9,10)(13,14)(20,21)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:46O1OOONNCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s1s5s6;s6;s14;s14;s2s16;s3s15;s4s17s18;s2;s3;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.817578 0.000000 6.700969 4.952520 0.000000 6.675863 2.883474 2.909495 0.000000 2.332162 6.730078 7.110525 7.961816 0.000000 2.367733 4.908325 4.814518 5.686077 2.345148 0.000000 2.835551 7.619666 8.543082 9.181810 1.481162 3.734757 0.000000 3.407850 8.080576 9.191990 9.742015 2.514240 4.493443 1.553953 0.000000 4.260871 8.953033 9.445609 10.349753 2.480815 4.772627 1.548323 2.555152 0.000000 4.575306 9.051951 9.478343 10.393780 3.136898 5.027814 2.574996 1.546469 2.984441 0.000000 5.251867 9.849679 9.737154 10.977608 3.122912 5.291612 2.580878 2.991899 1.550389 2.556253 0.000000 5.574364 10.203798 10.320453 11.450987 3.730221 5.857120 3.008905 2.556159 2.556726 1.548287 1.548115 0.000000 1.269089 5.339155 6.166804 6.689387 1.392822 1.409976 2.498922 3.288960 3.748571 4.124161 4.511160 4.992256 0.000000 2.994314 3.711323 3.713286 4.268293 3.716271 1.420655 5.023577 5.691260 6.139299 6.290427 6.711002 7.227665 2.542440 0.000000 4.391128 4.220787 2.397587 3.752068 4.739294 2.421551 6.154904 6.822915 7.121530 7.203196 7.499429 8.064412 3.773370 1.419570 0.000000 2.902644 2.411099 4.249467 3.773327 4.433048 2.498360 5.497835 6.067294 6.772739 6.909188 7.547929 7.969881 3.064996 1.418577 2.454651 0.000000 4.260050 1.415226 3.760282 2.478746 5.826178 3.762267 6.905011 7.437578 8.171437 8.253167 8.931892 9.347227 4.468591 2.436262 2.806712 1.408180 0.000000 5.392105 3.748040 1.408833 2.465011 6.071564 3.727455 7.445057 8.073248 8.468276 8.510636 8.898844 9.436759 4.990978 2.459385 1.410006 2.844037 2.443369 0.000000 5.355552 2.465976 2.489929 1.419905 6.548007 4.268111 7.786835 8.363958 8.948463 9.001874 9.559628 10.036698 5.289629 2.849519 2.454653 2.475158 1.422997 1.422354 0.000000 5.820150 1.480465 5.447621 3.065648 7.754518 5.932317 8.617907 8.865759 10.029260 9.762260 10.840565 11.032982 6.371548 4.716352 5.065507 3.504819 2.442785 4.404971 3.084172 0.000000 7.719973 5.416707 1.480042 2.975680 8.252266 5.957626 9.663920 10.151721 10.648394 10.375899 10.874695 11.320686 7.270261 4.804553 3.577132 5.147895 4.423596 2.458430 3.075236 5.520826 0.000000 7.193672 3.176116 3.793571 1.484389 8.561734 6.370064 9.724551 10.441832 10.824287 11.221286 11.590154 12.195897 7.288162 5.001016 4.607536 4.394225 3.131242 3.431251 2.421999 3.614717 4.069528 0.000000 2.476924 7.209884 8.701505 9.025194 2.077014 3.943854 1.105324 2.171389 2.185998 3.510346 3.526949 3.978985 2.586477 5.065173 6.321928 5.286243 6.662000 7.514202 7.675809 8.261276 9.843071 9.441951 0.000000 4.069821 8.741353 10.205686 10.599504 3.442069 5.471473 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7.425579 10.799291 11.476174 11.916626 12.242860 12.668757 13.248230 8.353789 6.038213 5.569541 5.411655 4.085102 4.297547 3.325873 4.056561 4.394344 1.101181 10.513312 12.268783 10.802944 12.700181 11.603855 12.859655 11.599435 12.093462 13.542633 13.853006 14.001824 9.899342 7.898118 6.376471 6.134479 4.381994 3.324290 5.017090 5.187897 3.486430 4.921201 1.812368 1.809461 0.000000 C16H24N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:20,21,22,12,10,11,8,9,16,15,7,14,17,18,19,13,5,6,1,2,3,4/E:(1,2)(5,6)(7,8)(9,10)(13,14)(20,21)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:46O1OOONNCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s1s5s6;s6;s14;s14;s2s16;s3s15;s4s17s18;s2;s3;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6192912 0.1002447 0.0919704 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= 16290 NPrTT= 82344 LenC2= 12967 LenP2D= 39890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.51D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 253 253 253 253 253 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1032.73424224744 -1032.66294928554 0.071292961902 -1032.99921901094 -0.336269725402 -1033.03077853063 -0.031559519685 -1033.15075673852 -0.119978207896 -1033.15676830805 -0.006011569528 -1033.15766707052 -0.000898762467 -1033.15779250743 -0.000125436909 -1033.15780996109 -0.000017453664 -1033.15820047785 -0.000390516760 -1033.15820101708 -0.000000539224 -1033.15820106487 -0.000000047790 -1033.15820137430 -0.000000309431 -1033.15820140768 -0.000000033385 -1033.15820140973 -0.000000002051 -1033.15820140988 -0.000000000149 -1033.15820140993 -0.000000000044 -1033.15820140993 -0.000000000005 -1033.15820141 18 1.028139837646e+03 -6.010789291748e+03 2.150200778954e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659646887. IVT= 239386 IEndB= 239386 NGot= 2818572288 MDV= 2168657822 LenX= 2168657822 LenY= 2168585557 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 2818571556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659421054. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 4.42D+02 1.39D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.44D+02 2.42D+00. 138 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 4.32D-01 5.60D-02. 138 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 2.28D-04 1.10D-03. 82 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 2.55D-08 1.34D-05. 6 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 2.37D-12 1.46D-07. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 1.40D-15 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-15 Solved reduced A of dimension 642 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.925 -0.578 201.687 4.859 -1.200 137.488 443.282 1.011 392.706 15.634 -1.956 213.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3477.200S 2017-08-28T07:36:00.000+02:00 -18.77736 -18.77477 -18.77086 -18.72393 -14.03613 -14.01910 -10.02430 -9.95856 -9.95351 -9.95277 -9.94778 -9.93508 -9.93503 -9.93086 -9.93078 -9.90109 -9.89958 -9.89927 -9.89421 -9.89111 -9.88751 -9.88680 -0.96033 -0.95464 -0.94531 -0.93271 -0.86157 -0.83809 -0.76412 -0.74455 -0.68358 -0.68007 -0.67169 -0.66211 -0.63529 -0.61353 -0.60892 -0.57582 -0.55293 -0.54799 -0.54246 -0.52596 -0.50678 -0.49691 -0.47493 -0.45451 -0.44298 -0.43171 -0.42430 -0.41324 -0.41069 -0.40815 -0.40107 -0.39358 -0.39296 -0.39125 -0.38120 -0.37784 -0.37453 -0.36593 -0.36364 -0.34929 -0.34314 -0.33655 -0.33459 -0.33150 -0.32933 -0.32623 -0.30545 -0.29636 -0.29175 -0.29097 -0.28030 -0.26782 -0.26347 -0.25201 -0.24446 -0.21844 -0.21405 -0.20925 -0.20475 -0.18947 -0.17573 -0.03140 -0.02486 0.01772 0.02680 0.03289 0.06043 0.06519 0.07303 0.09178 0.09459 0.09890 0.10635 0.11027 0.11302 0.12169 0.12402 0.12526 0.12875 0.13831 0.14143 0.15135 0.15434 0.16114 0.16512 0.17028 0.17583 0.17966 0.18035 0.18232 0.18400 0.18709 0.18847 0.19248 0.19502 0.20213 0.20814 0.20951 0.21105 0.21405 0.21624 0.22069 0.23029 0.23260 0.23428 0.23661 0.24086 0.25695 0.26812 0.27073 0.27778 0.28177 0.28883 0.29324 0.29469 0.30080 0.30638 0.31203 0.31498 0.31786 0.32136 0.32715 0.33028 0.33836 0.34088 0.34918 0.35960 0.36173 0.36622 0.37714 0.39437 0.40213 0.40441 0.40942 0.41661 0.42024 0.43053 0.43601 0.44057 0.44526 0.45991 0.46198 0.46912 0.48288 0.48646 0.48936 0.50632 0.51218 0.51589 0.52979 0.54052 0.56353 0.58000 0.58741 0.59824 0.60291 0.62854 0.63452 0.63760 0.65314 0.67822 0.68338 0.71903 0.72739 0.74491 0.76087 0.78469 0.79374 0.80532 0.80920 0.81749 0.83640 0.84890 0.85912 0.86752 0.88867 0.90299 0.91091 0.92016 0.92426 0.93462 0.93756 0.95905 0.96781 0.97402 0.98088 0.99276 0.99720 1.02254 1.03740 1.05416 1.07204 1.07804 1.08506 1.10302 1.10442 1.11008 1.12097 1.12931 1.13155 1.13611 1.14912 1.15395 1.15978 1.17569 1.17664 1.18098 1.18801 1.19492 1.20628 1.21573 1.22212 1.26277 1.29459 1.34452 1.36472 1.40445 1.45227 1.45882 1.54266 1.70782 1.74436 1.76878 1.79326 22.29048 22.40744 22.46863 22.52569 22.53362 22.54156 22.57213 22.59224 22.59370 22.60318 22.65855 22.66631 22.66747 22.68021 22.71660 22.79647 31.48432 31.53623 41.54763 41.56884 41.57294 41.58719 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 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 H H H H -0.295702 -0.303671 -0.296211 -0.310398 -0.455811 -0.509813 -0.023265 -0.419102 -0.454563 -0.402840 -0.407788 -0.376675 0.278116 0.601646 -0.696971 -0.550255 0.335089 0.305070 0.005811 -0.527548 -0.526194 -0.523779 0.258233 0.193599 0.242330 0.203371 0.216900 0.205166 0.196782 0.174768 0.210272 0.201786 0.194895 0.281527 0.291749 0.242892 0.330755 0.227040 0.251030 0.221815 0.212164 0.264796 0.225709 0.254076 0.229933 0.223267 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 -0.295702 -0.303671 -0.296211 -0.310398 -0.174284 -0.218065 0.234968 0.016827 -0.034292 -0.000891 -0.022748 0.020006 0.278116 0.601646 -0.454079 -0.219500 0.335089 0.305070 0.005811 0.172337 0.176474 0.183497 0.00000 -6.13607768e-01 1.19838052e+00 3.49016006e-01 3.02925014e+02 -5.77877573e-01 2.01687401e+02 4.85910995e+00 -1.19975926e+00 1.37487575e+02 -6.4562 0.0001 0.0005 0.0007 4.1878 4.6612 27.3755 37.4004 46.8975 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 26.0787 35.3369 46.4643 52.9860 64.0268 67.0528 81.3459 89.3204 97.7554 115.8681 140.4249 149.8471 159.5201 162.8433 191.4206 200.5239 215.0178 222.5924 234.4585 252.5694 285.2064 292.6074 317.4743 324.3793 333.7793 369.8880 384.1826 398.0754 439.2430 464.4258 479.1483 481.2932 515.4663 565.8446 588.3297 594.5865 631.7149 640.9304 651.0581 706.3244 719.4590 763.3920 770.2139 778.9552 802.6311 839.4165 850.1525 862.9536 869.1009 874.7175 908.3327 917.4040 927.2923 938.8260 967.5362 996.8221 1012.4128 1036.0441 1043.2315 1050.4093 1061.6616 1090.9321 1111.4203 1113.2834 1113.5442 1113.8580 1130.0300 1148.7181 1152.3263 1156.5201 1160.0834 1164.7149 1186.7282 1200.1026 1209.4986 1245.4452 1258.1357 1273.7333 1302.5261 1317.9696 1327.0816 1332.6719 1338.8046 1349.3528 1355.2403 1359.0666 1371.3785 1395.9762 1416.5449 1429.0354 1436.6759 1454.2908 1456.7526 1457.5439 1458.8241 1461.5224 1465.5924 1471.6978 1473.5605 1475.1790 1476.8181 1484.1849 1487.4299 1488.4735 1506.9466 1581.5007 1616.3758 1638.9924 2946.0836 2967.1839 2970.4896 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