Gaussian 09 GINC-KIMIK2078 CBGUSER 000258249 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.2261999999998 0 1 AuxInfo=1/0/N:9,10,23,24,19,21,20,22,15,17,16,18,8,7,5,6,13,14,11,12,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:46O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s6;s4s5;s5;s6;s1s3;s2s4;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11770.inp" -scrdir="/scratch/" chk=000258249.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258249 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R48 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 11 12 5 7 11 6 8 12 8 9 25 7 10 26 27 28 29 30 31 32 33 34 35 36 13 14 15 17 16 18 19 37 20 38 21 39 22 40 23 41 24 42 23 43 24 44 45 46 1.2224 1.2224 1.4947 1.4815 1.4013 1.4947 1.4815 1.4013 1.5542 1.529 1.1298 1.5542 1.529 1.1298 1.1114 1.1151 1.1151 1.1114 1.0981 1.0961 1.0961 1.0981 1.0961 1.0961 1.4998 1.4998 1.4005 1.4001 1.4001 1.4005 1.3978 1.09 1.3981 1.0897 1.3981 1.0897 1.3978 1.09 1.3991 1.0891 1.3989 1.0891 1.3989 1.0891 1.3991 1.0891 1.0894 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 8 3 3 3 8 8 9 4 4 4 7 7 10 3 3 3 6 6 27 4 4 4 5 5 29 5 5 5 31 31 32 6 6 6 34 34 35 1 1 3 2 2 4 11 11 15 12 12 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 21 21 21 22 22 22 23 23 23 24 24 24 7 11 11 8 12 12 8 9 25 9 25 25 7 10 26 10 26 26 6 27 28 27 28 28 5 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 3 13 13 4 14 14 15 17 17 16 18 18 19 37 37 20 38 38 21 39 39 22 40 40 23 41 41 24 42 42 23 43 43 24 44 44 21 45 45 22 46 46 115.3831 119.1019 123.4347 115.3828 119.1018 123.4333 109.5833 110.421 107.6762 112.0216 108.1156 108.8952 109.5836 110.421 107.6762 112.0215 108.1154 108.8951 111.9441 110.9922 108.2568 109.6491 109.3902 106.4361 111.9444 108.2565 110.9912 109.3906 109.6495 106.4362 110.9902 112.397 110.9808 107.2596 107.4043 107.5776 110.9904 110.9808 112.3972 107.4042 107.2595 107.5774 119.8008 122.8287 117.3066 119.8012 122.829 117.3062 119.9368 119.3965 120.6108 119.3967 119.9366 120.6108 119.5355 120.1285 120.3344 119.5217 120.193 120.2815 119.5217 120.1929 120.2816 119.5356 120.1284 120.3345 120.0884 119.8849 120.0262 120.1018 119.8729 120.024 120.1018 119.8729 120.024 120.0884 119.8849 120.0262 120.1391 119.9247 119.9355 120.1391 119.9355 119.9247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 7 7 7 11 11 11 5 5 5 11 11 11 5 5 7 7 8 8 8 12 12 12 6 6 6 12 12 12 6 6 8 8 3 3 3 9 9 9 25 25 25 3 3 3 8 8 8 25 25 25 4 4 4 10 10 10 26 26 26 4 4 4 7 7 7 26 26 26 1 1 3 3 2 2 4 4 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 13 13 37 37 14 14 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 8 9 25 8 9 25 6 27 28 6 27 28 1 13 1 13 7 10 26 7 10 26 5 29 30 5 29 30 2 14 2 14 4 29 30 4 29 30 4 29 30 31 32 33 31 32 33 31 32 33 3 27 28 3 27 28 3 27 28 34 35 36 34 35 36 34 35 36 15 17 15 17 16 18 16 18 19 37 19 37 21 39 21 39 20 38 20 38 22 40 22 40 23 41 23 41 24 42 24 42 23 43 23 43 24 44 24 44 21 45 21 45 22 46 22 46 19 45 19 45 20 46 20 46 52.5673 -71.2894 169.9384 -111.605 124.5382 5.766 -53.7622 -176.6425 66.8892 109.645 -13.2354 -129.7037 -5.6267 177.1961 -168.4525 14.3703 -52.5673 71.2896 -169.9383 111.5981 -124.5451 -5.773 53.7626 -66.8892 176.6431 -109.6374 129.7107 13.2431 5.6275 -177.1916 168.4459 -14.3732 -50.6649 69.3259 -174.3029 72.2487 -167.7605 -51.3893 -167.7604 -47.7695 68.6016 -54.4653 65.6559 -173.8223 -176.9035 -56.7823 63.7396 63.5619 -176.3169 -55.7951 50.6643 174.3031 -69.3264 -72.2494 51.3893 167.7599 167.7598 -68.6014 47.7691 54.4604 173.8175 -65.6609 176.899 -63.744 56.7776 -63.5667 55.7903 176.3119 -99.9968 77.3008 77.088 -105.6143 -77.2985 99.9993 105.6129 -77.0893 177.7457 -1.7949 0.4814 -179.0592 -177.8863 1.4043 -0.6073 178.6833 177.8861 -1.4041 0.607 -178.6832 -177.7457 1.7949 -0.4812 179.0594 -0.0507 -179.7778 179.489 -0.2382 -0.3027 -179.8918 178.9869 -0.6023 0.3028 179.8919 -178.987 0.6021 0.0506 179.7778 -179.489 0.2382 -0.2497 -179.9457 179.4771 -0.219 -0.1227 -179.8188 179.4659 -0.2302 0.1226 179.8186 -179.4658 0.2302 0.2497 179.9458 -179.4772 0.219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 276 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= 17766 NPrTT= 90670 LenC2= 15232 LenP2D= 47885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 9.85D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00377 0.00382 0.00476 0.00535 0.00672 0.00769 0.00950 0.01418 0.01666 0.01702 0.01753 0.01951 0.02085 0.02089 0.02099 0.02101 0.02102 0.02104 0.02105 0.02107 0.02107 0.02108 0.02110 0.02110 0.02111 0.02113 0.02200 0.02567 0.02939 0.03851 0.03908 0.04398 0.04451 0.04485 0.04931 0.05179 0.05375 0.05418 0.05433 0.05697 0.05702 0.05887 0.06145 0.06234 0.08518 0.09078 0.09158 0.09413 0.11855 0.14503 0.15632 0.15864 0.15946 0.15989 0.15990 0.15998 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16021 0.16119 0.19091 0.20431 0.20839 0.21998 0.21998 0.22008 0.22136 0.23433 0.23536 0.24332 0.24460 0.24867 0.25002 0.25026 0.26019 0.26436 0.27553 0.29296 0.29514 0.30589 0.30622 0.30913 0.31987 0.32064 0.32087 0.32400 0.32420 0.32453 0.32524 0.33322 0.33895 0.33916 0.34099 0.34117 0.34119 0.34201 0.34805 0.34817 0.34843 0.34848 0.34877 0.34886 0.34912 0.34913 0.34915 0.34971 0.35118 0.39955 0.41593 0.41698 0.41771 0.41972 0.43983 0.45406 0.45635 0.45682 0.45765 0.45830 0.45842 0.45964 0.47325 0.50067 0.78800 0.94334 RFO step: Lambda=-8.63875924D-07. 1 2 3 0.00261679 0.00000439 0.00000000 0.00000228 0.00000182 0.00000182 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 R48 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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.41198 2.41198 2.81719 2.79622 2.64104 2.81717 2.79622 2.64105 2.93733 2.91829 2.08743 2.93733 2.91830 2.08744 2.07865 2.09124 2.09125 2.07864 2.08564 2.08799 2.08830 2.08564 2.08830 2.08799 2.85220 2.85219 2.68240 2.68000 2.67999 2.68242 2.66878 2.07146 2.66598 2.06911 2.66598 2.06912 2.66878 2.07147 2.67234 2.07031 2.67473 2.07021 2.67472 2.07022 2.67234 2.07032 2.07056 2.07056 2.00620 2.06624 2.19394 2.00617 2.06621 2.19407 1.91482 1.94177 1.84232 1.96367 1.88075 1.91561 1.91475 1.94181 1.84234 1.96366 1.88074 1.91563 1.94092 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0.00013 0.00023 0.00014 -0.00005 -0.00014 -0.00020 -0.00011 0.00001 0.00011 0.00000 -0.00009 0.00006 -0.00002 0.00015 0.00012 0.00008 0.00004 -0.00002 -0.00003 0.00008 0.00007 -0.00002 0.00001 -0.00011 -0.00008 -0.00010 -0.00009 -0.00001 -0.00001 2.41208 2.41208 2.81738 2.79629 2.64108 2.81738 2.79631 2.64109 2.93716 2.91811 2.08743 2.93716 2.91811 2.08743 2.07871 2.09127 2.09127 2.07870 2.08567 2.08796 2.08834 2.08567 2.08834 2.08796 2.85216 2.85217 2.68257 2.67990 2.67990 2.68258 2.66877 2.07143 2.66609 2.06908 2.66609 2.06908 2.66877 2.07142 2.67242 2.07031 2.67466 2.07022 2.67467 2.07022 2.67242 2.07031 2.07056 2.07056 2.00628 2.06642 2.19386 2.00627 2.06637 2.19390 1.91491 1.94171 1.84221 1.96388 1.88069 1.91549 1.91492 1.94172 1.84221 1.96388 1.88069 1.91549 1.94098 1.91064 1.91952 1.90090 1.90204 1.88890 1.94101 1.91951 1.91065 1.90204 1.90088 1.88890 1.92511 1.96005 1.91699 1.89420 1.88613 1.87931 1.92511 1.91699 1.96005 1.88613 1.89420 1.87931 2.11929 2.09116 2.07211 2.11925 2.09113 2.07218 2.13646 2.05990 2.08122 2.05988 2.13649 2.08121 2.10008 2.09261 2.08993 2.10116 2.07119 2.11063 2.10116 2.07120 2.11063 2.10009 2.09262 2.08992 2.09649 2.09050 2.09618 2.09656 2.09198 2.09458 2.09656 2.09198 2.09458 2.09649 2.09050 2.09618 2.09036 2.09606 2.09669 2.09035 2.09669 2.09606 0.93896 -1.24562 2.96089 -2.01893 2.07968 0.00300 -0.95247 -3.05380 1.15618 1.98994 -0.11140 -2.18460 0.13211 -2.97144 -2.80409 0.37553 -0.93894 1.24565 -2.96087 2.01890 -2.07970 -0.00303 0.95240 -1.15625 3.05373 -1.98994 2.18459 0.11139 -0.13241 2.97131 2.80374 -0.37573 -0.90233 1.21657 -3.00942 1.26943 -2.89486 -0.83766 -2.89974 -0.78085 1.27635 -0.93870 1.17658 -3.01583 -3.09562 -0.98034 1.11044 1.09357 -3.07433 -0.98355 0.90238 3.00945 -1.21651 -1.26939 0.83768 2.89490 2.89979 -1.27633 0.78089 0.93869 3.01581 -1.17660 3.09562 -1.11044 0.98033 -1.09358 0.98355 3.07432 -2.32961 0.69752 0.77457 -2.48148 -0.69783 2.32919 2.48101 -0.77515 3.04258 -0.06309 0.01680 -3.08887 -3.06424 0.05631 -0.03338 3.08716 3.06420 -0.05636 0.03345 -3.08712 -3.04253 0.06309 -0.01686 3.08876 0.00940 -3.12459 3.11513 -0.01887 -0.02380 3.13038 3.09628 -0.03273 0.02377 -3.13040 -3.09629 0.03272 -0.00939 3.12459 -3.11506 0.01891 -0.01924 3.13611 3.11473 -0.01310 -0.00273 -3.13053 3.12626 -0.00154 0.00271 3.13054 -3.12629 0.00154 0.01926 -3.13612 -3.11470 0.01311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000031 0.009138 0.002617 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.796707e-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 R47 R48 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 11 12 5 7 11 6 8 12 8 9 25 7 10 26 27 28 29 30 31 32 33 34 35 36 13 14 15 17 16 18 19 37 20 38 21 39 22 40 23 41 24 42 23 43 24 44 45 46 1.2764 1.2764 1.4908 1.4797 1.3976 1.4908 1.4797 1.3976 1.5544 1.5443 1.1046 1.5544 1.5443 1.1046 1.1 1.1066 1.1066 1.1 1.1037 1.1049 1.1051 1.1037 1.1051 1.1049 1.5093 1.5093 1.4195 1.4182 1.4182 1.4195 1.4123 1.0962 1.4108 1.0949 1.4108 1.0949 1.4123 1.0962 1.4141 1.0956 1.4154 1.0955 1.4154 1.0955 1.4141 1.0956 1.0957 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 5 5 7 6 6 8 3 3 3 8 8 9 4 4 4 7 7 10 3 3 3 6 6 27 4 4 4 5 5 29 5 5 5 31 31 32 6 6 6 34 34 35 1 1 3 2 2 4 11 11 15 12 12 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 21 21 21 22 22 22 23 23 23 24 24 24 7 11 11 8 12 12 8 9 25 9 25 25 7 10 26 10 26 26 6 27 28 27 28 28 5 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 3 13 13 4 14 14 15 17 17 16 18 18 19 37 37 20 38 38 21 39 39 22 40 40 23 41 41 24 42 42 23 43 43 24 44 44 21 45 45 22 46 46 114.9466 118.387 125.7035 114.9449 118.3849 125.7109 109.7109 111.2552 105.5569 112.5099 107.7591 109.7561 109.7069 111.2574 105.558 112.5094 107.7586 109.7577 111.2066 109.4761 109.9853 108.9067 108.9726 108.2337 111.2026 109.9882 109.4771 108.9725 108.907 108.2338 110.2958 112.2971 109.8201 108.5394 108.0804 107.6811 110.2958 109.821 112.2966 108.0806 108.539 107.6811 121.4309 119.8224 118.718 121.4229 119.819 118.715 122.4255 118.0109 119.242 118.0084 122.4286 119.2422 120.3268 119.8995 119.7416 120.3899 118.6625 120.9367 120.3907 118.6631 120.9352 120.3274 119.8993 119.7415 120.1221 119.7703 120.1062 120.1227 119.8621 120.0111 120.1222 119.8627 120.0112 120.1212 119.7711 120.1063 119.7668 120.0954 120.1331 119.7671 120.1331 120.0951 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 7 7 7 11 11 11 5 5 5 11 11 11 5 5 7 7 8 8 8 12 12 12 6 6 6 12 12 12 6 6 8 8 3 3 3 9 9 9 25 25 25 3 3 3 8 8 8 25 25 25 4 4 4 10 10 10 26 26 26 4 4 4 7 7 7 26 26 26 1 1 3 3 2 2 4 4 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 13 13 37 37 14 14 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 8 9 25 8 9 25 6 27 28 6 27 28 1 13 1 13 7 10 26 7 10 26 5 29 30 5 29 30 2 14 2 14 4 29 30 4 29 30 4 29 30 31 32 33 31 32 33 31 32 33 3 27 28 3 27 28 3 27 28 34 35 36 34 35 36 34 35 36 15 17 15 17 16 18 16 18 19 37 19 37 21 39 21 39 20 38 20 38 22 40 22 40 23 41 23 41 24 42 24 42 23 43 23 43 24 44 24 44 21 45 21 45 22 46 22 46 19 45 19 45 20 46 20 53.8103 -71.3394 169.6631 -115.6083 119.242 0.2445 -54.5842 -174.9738 66.2254 113.9406 -6.449 -125.2498 7.7172 -170.3322 -160.4511 21.4995 -53.8233 71.3244 -169.6742 115.6157 -119.2366 -0.2352 54.5968 -66.212 174.9848 -113.9488 125.2424 6.4392 -7.4815 170.1256 160.7084 -21.6845 -51.7186 69.6856 -172.4427 72.7056 -165.8902 -48.0186 -166.1679 -44.7637 73.108 -53.7676 67.4344 -172.7817 -177.3364 -56.1344 63.6495 62.6861 -176.1119 -56.328 51.7193 172.4446 -69.684 -72.7045 48.0208 165.8922 166.1675 -73.1072 44.7642 53.768 172.7827 -67.4331 177.3329 -63.6524 56.1319 -62.6895 56.3253 176.1095 -133.6326 39.7997 44.449 -142.1187 -40.0199 133.4204 142.3336 -44.2261 174.3259 -3.609 0.9715 -176.9634 -175.5766 3.2295 -1.929 176.8771 175.5907 -3.2203 1.9353 -176.8757 -174.3407 3.602 -0.9783 176.9644 0.5424 -179.0268 178.4805 -1.0886 -1.3772 179.3494 177.4065 -1.867 1.3735 -179.3524 -177.4051 1.8689 -0.5376 179.0309 -178.4835 1.085 -1.111 179.6792 178.4567 -0.7531 -0.155 -179.3646 179.1173 -0.0922 0.1566 179.3661 -179.1164 0.0931 1.1089 -179.6813 -178.4581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2261999999998 AuxInfo=1/0/N:9,10,23,24,19,21,20,22,15,17,16,18,8,7,5,6,13,14,11,12,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:46O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s6;s4s5;s5;s6;s1s3;s2s4;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.816402 0.000000 2.271674 4.709862 0.000000 4.709950 2.271678 2.867772 0.000000 2.749212 4.486237 1.494744 2.516160 0.000000 4.486334 2.749218 2.516162 1.494747 2.984384 0.000000 3.633803 3.783730 1.481483 2.491383 2.515467 1.554160 0.000000 3.783812 3.633779 2.491375 1.481476 1.554158 2.515459 2.929058 0.000000 3.871676 4.493755 2.483357 3.146130 1.529023 3.750801 3.115686 2.556437 0.000000 4.493929 3.871764 3.146135 2.483360 3.750805 1.529024 2.556437 3.115681 4.889409 0.000000 1.222387 6.010987 1.401307 4.067345 2.497077 3.551448 2.538929 3.498344 3.589544 3.669231 0.000000 6.011006 1.222386 4.067281 1.401306 3.551373 2.497078 3.498292 2.538906 3.669105 3.589594 5.365564 0.000000 2.394052 6.632627 2.478186 4.945960 3.858813 4.006832 2.924900 4.714494 4.818372 3.902349 1.499810 6.215853 0.000000 6.632596 2.394051 4.945860 2.478177 4.006711 3.858805 4.714422 2.924861 3.902151 4.818424 6.215810 1.499807 7.278922 0.000000 3.338935 7.208427 3.228393 5.793851 4.624213 4.790521 3.450598 5.679979 5.222528 4.955556 2.511434 6.925743 1.400500 8.025461 0.000000 7.066351 3.180140 5.390999 3.444484 4.326958 4.748263 5.259214 3.666840 3.720012 5.910157 6.703616 2.504263 7.832381 1.400139 8.412748 0.000000 3.180153 7.066547 3.444501 5.391189 4.748300 4.327166 3.666923 5.259348 5.910150 3.720314 2.504263 6.703795 1.400140 7.832526 2.432855 8.580952 0.000000 7.208521 3.338947 5.793817 3.228389 4.790461 4.624232 5.679955 3.450599 4.955409 5.222627 6.925801 2.511427 8.025571 1.400499 8.930729 2.432853 8.413012 0.000000 4.579748 8.111436 4.518197 6.872891 5.962382 5.695783 4.482902 6.908825 6.563358 5.693344 3.792297 7.971903 2.417706 9.175165 1.397798 9.617593 2.802559 10.072924 0.000000 7.984084 4.466460 6.536762 4.674012 5.311511 6.058442 6.567758 4.649509 4.659967 7.120496 7.778905 3.787708 9.006146 2.417481 9.617100 1.398095 9.763532 2.802246 10.868340 0.000000 4.466469 7.984291 4.674028 6.536949 6.058475 5.311717 4.649585 6.567886 7.120479 4.660270 3.787709 7.779088 2.417482 9.006297 2.802247 9.763534 1.398095 9.617375 2.424811 10.996807 0.000000 8.111484 4.579757 6.872833 4.518190 5.695698 5.962393 6.908785 4.482890 5.693166 6.563448 7.971923 3.792292 9.175235 2.417706 10.072881 2.802559 9.617820 1.397798 11.272821 2.424811 10.868580 0.000000 5.037116 8.464652 5.109846 7.196732 6.572124 5.920461 4.993082 7.290413 7.400300 5.565978 4.288845 8.354140 2.789625 9.617705 2.423266 10.233887 2.423484 10.382626 1.399103 11.502052 1.398870 11.634978 0.000000 8.464561 5.037115 7.196604 5.109833 5.920310 6.572112 7.290326 4.993036 5.565734 7.400353 8.354049 4.288841 9.617655 2.789623 10.382457 2.423483 10.233992 2.423265 11.634847 1.398869 11.502163 1.399103 12.148286 0.000000 2.239570 5.532838 2.129860 3.460135 1.129816 3.946338 3.450024 2.187199 2.175606 4.429076 2.526326 4.517610 4.022191 4.765456 4.859810 5.039165 4.880461 5.353292 6.224403 5.823650 6.240631 6.098472 6.811363 6.308054 0.000000 5.532920 2.239584 3.460136 2.129862 3.946337 1.129816 2.187199 3.450017 4.429069 2.175607 4.517674 2.526332 4.765568 4.022193 5.353335 4.880457 5.039381 4.859816 6.098548 6.240629 5.823875 6.224407 6.308213 6.811363 4.979315 0.000000 3.881059 4.536358 2.147044 3.451373 3.471401 2.193707 1.111429 3.932439 4.105329 2.740279 2.667125 4.437415 2.431524 5.743561 2.787542 6.324788 3.036860 6.672203 3.586665 7.653425 3.781397 7.942525 4.013652 8.371994 4.264189 2.573555 0.000000 4.324559 3.580051 2.115039 2.815365 2.816236 2.193100 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0.24491 0.51864 0.24573 0.51846 0.24683 0.51846 0.24683 0.0000 0.0001 0.0001 0.0002 -129.1357 -148.9670 -139.4371 -23.9727 16.1255 16.1616 10.0442 -9.7871 -0.2572 -23.9727 16.1255 16.1616 0.0029 0.0098 0.0590 0.0085 0.0051 0.0222 -0.0078 -0.0034 0.0191 0.0040 -10124.7871 -1501.4783 -887.3840 -353.6221 430.6078 132.9085 32.2101 82.0353 14.3106 -2104.0979 -1898.5776 -415.1228 187.4919 53.0585 28.1771 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:9,10,23,24,19,21,20,22,15,17,16,18,8,7,5,6,13,14,11,12,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:46O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s6;s4s5;s5;s6;s1s3;s2s4;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.885399 0.000000 2.332970 4.729208 0.000000 4.727818 2.332882 2.862521 0.000000 2.785484 4.511041 1.490794 2.503841 0.000000 4.509293 2.784998 2.503900 1.490783 2.964728 0.000000 3.696196 3.786688 1.479694 2.490236 2.504547 1.554369 0.000000 3.785500 3.696719 2.490305 1.479696 1.554369 2.504516 2.930506 0.000000 3.935635 4.513475 2.505300 3.155100 1.544293 3.760952 3.128889 2.576598 0.000000 4.510261 3.933751 3.155152 2.505325 3.760845 1.544295 2.576593 3.128742 4.926337 0.000000 1.276367 6.060671 1.397577 4.098059 2.481287 3.590035 2.560554 3.519638 3.561418 3.755110 0.000000 6.059686 1.276365 4.098107 1.397582 3.590106 2.481253 3.519615 2.560643 3.755237 3.561382 5.413040 0.000000 2.413143 6.787138 2.501678 5.100687 3.861702 4.202451 3.025635 4.828866 4.751587 4.211354 1.509321 6.367954 0.000000 6.787322 2.413095 5.102057 2.501639 4.204360 3.861372 4.829826 3.026350 4.214655 4.750048 6.369039 1.509316 7.508032 0.000000 3.596243 6.878577 3.081616 5.579429 4.474927 4.571630 3.171130 5.546866 4.976869 4.888312 2.567194 6.677534 1.419466 7.919243 0.000000 7.843360 2.926835 6.072164 3.688344 5.119432 4.956256 5.747498 4.199820 4.719029 6.020238 7.397914 2.509912 8.517771 1.418191 8.771379 0.000000 2.925787 7.840042 3.687447 6.068294 4.955302 5.115079 4.197790 5.744275 6.020966 4.712404 2.509956 7.394243 1.418198 8.514576 2.448050 9.628209 0.000000 6.875891 3.595251 5.578712 3.080325 4.571747 4.472892 5.545858 3.170224 4.890177 4.973221 6.676313 2.567236 7.916382 1.419475 8.546505 2.448054 8.764828 0.000000 4.766009 7.974486 4.465512 6.837033 5.881621 5.691295 4.389072 6.900674 6.360602 5.853834 3.854143 7.898403 2.456377 9.206259 1.412259 10.050553 2.825486 9.853962 0.000000 8.809523 4.286718 7.236321 4.899967 6.129683 6.252911 7.057567 5.173190 5.701715 7.204271 8.506959 3.815701 9.717851 2.454760 10.042496 1.410776 10.798324 2.825681 11.353973 0.000000 4.286013 8.805998 4.899381 7.232331 6.252407 6.125002 5.171312 7.054416 7.205898 5.694145 3.815731 8.503165 2.454774 9.714556 2.825694 10.798537 1.410775 10.035560 2.447575 12.020414 0.000000 7.972762 4.765252 6.837213 4.464518 5.692503 5.879789 6.900385 4.388677 5.857424 6.356566 7.897991 3.854184 9.204282 2.456391 9.855168 2.825508 10.044554 1.412259 11.187988 2.447581 11.347578 0.000000 5.048819 8.868513 5.216711 7.570592 6.645611 6.376671 5.252927 7.558558 7.354160 6.203445 4.344194 8.729780 2.838698 10.028229 2.449242 10.992423 2.449048 10.532016 1.414144 12.277086 1.415403 11.873957 0.000000 8.869786 5.048752 7.572943 5.216522 6.379973 6.644920 7.560146 5.253809 6.209586 7.351117 8.731744 4.344198 10.029166 2.838694 10.536473 2.449059 10.989480 2.449230 11.877540 1.415406 12.274042 1.414144 12.684451 0.000000 2.219764 5.543657 2.079896 3.422830 1.104622 3.888359 3.399282 2.164179 2.181342 4.395470 2.457068 4.534168 3.954493 4.950036 4.771424 5.878449 4.874669 5.070327 6.152714 6.735507 6.233317 6.057365 6.779271 6.816355 0.000000 5.542130 2.218957 3.422867 2.079902 3.888395 1.104624 2.164173 3.399288 4.395651 2.181366 4.534075 2.457036 4.948235 3.954034 5.070309 4.875190 5.874195 4.769672 6.056236 6.233427 6.730777 6.151044 6.813000 6.778424 4.887711 0.000000 3.913824 4.532942 2.117732 3.431212 3.438315 2.175784 1.099976 3.904497 4.111445 2.718869 2.666648 4.438484 2.545174 5.819686 2.516503 6.751964 3.596465 6.506833 3.538890 8.085957 4.362941 7.887477 4.341592 8.588367 4.183333 2.570130 0.000000 4.411156 3.546785 2.129193 2.808244 2.821156 2.181556 1.106638 3.375276 2.855664 3.507611 3.298449 3.477568 3.713110 4.767708 3.493850 5.438793 5.011485 5.713672 4.668840 6.780605 5.884100 7.009206 5.744064 7.470345 3.816059 2.388696 1.787834 0.000000 3.544409 4.410667 2.808337 2.129233 2.181559 2.821059 3.375224 1.106643 3.507614 2.855407 3.477589 3.298515 4.765936 3.712716 5.713633 5.012097 5.434335 3.491449 7.008126 5.884222 6.775936 4.666517 7.467218 5.742986 2.388701 3.815982 4.157820 4.079959 0.000000 4.532199 3.914673 3.431258 2.117739 2.175780 3.438297 3.904515 1.099967 2.718863 4.111288 4.438510 2.666800 5.819073 2.546495 6.508323 3.598713 6.749112 2.516982 7.888396 4.365314 8.083252 3.539874 8.587359 4.343457 2.570141 4.183371 4.931768 4.157913 1.787831 0.000000 3.842761 5.397147 2.718578 4.107017 2.187542 4.446527 3.462879 3.530526 1.103674 5.574767 3.482519 4.762862 4.506910 5.297546 4.562193 5.720871 5.817164 5.991749 5.893191 6.686665 6.912070 6.933665 6.948020 7.239990 2.541066 5.064616 4.264620 3.102371 4.342903 3.759865 0.000000 4.733213 3.686394 2.855725 2.865127 2.213698 3.429609 2.923090 2.831496 1.104915 4.814698 4.116333 3.158178 5.122191 3.773029 5.144733 4.128302 6.450296 4.727535 6.470341 5.254236 7.546849 5.747670 7.558839 5.969685 3.115703 3.808605 3.930496 2.347434 3.883380 2.996752 1.792877 0.000000 4.542366 4.909296 3.453400 3.629937 2.182504 4.542850 4.142704 2.852730 1.105078 5.649648 4.413734 4.021929 5.712001 4.072763 6.025645 4.423560 6.915502 4.610112 7.414520 5.178951 8.153881 5.354635 8.374239 5.602893 2.493608 5.170422 5.162048 3.891611 3.766292 2.553568 1.787829 1.784300 0.000000 5.393673 3.839800 4.107060 2.718616 4.446390 2.187542 3.530520 3.462688 5.574731 1.103673 4.762736 3.482472 5.294154 4.504367 5.989874 5.814739 5.713720 4.557696 6.929823 6.908437 6.678241 5.887817 7.233182 6.943139 5.064402 2.541114 3.759878 4.342904 3.102062 4.264404 6.350043 5.405074 6.161994 0.000000 4.906089 4.540507 3.630004 3.453424 4.542783 2.182518 2.852760 4.142585 5.649719 1.105081 4.021785 4.413699 4.069080 5.710538 4.607384 6.914929 4.416521 6.022020 5.349870 8.152371 5.170450 7.410419 5.595521 8.371188 5.170264 2.493634 2.553608 3.766327 3.891363 5.161921 6.162115 5.485459 6.481625 1.787831 0.000000 3.682555 4.731721 2.865153 2.855742 3.429425 2.213694 2.831461 2.922898 4.814589 1.104915 3.158038 4.116306 3.769508 5.120864 4.725393 6.449970 4.121365 5.141016 5.743883 7.545627 5.246579 6.466253 5.963512 7.556010 3.808335 3.115716 2.996732 3.883344 2.347143 3.930277 5.404988 4.953227 5.485270 1.792872 1.784302 0.000000 3.884234 6.342146 2.869805 5.238919 4.121520 4.358187 2.833597 5.277354 4.308253 5.015947 2.794862 6.198754 2.183509 7.417770 1.096169 8.132703 3.442592 8.179769 2.175323 9.408853 3.921465 9.458343 3.440310 10.012695 4.564162 4.764350 2.419829 2.819057 5.653451 6.155611 3.823025 4.361287 5.377140 6.093654 4.866097 4.983226 0.000000 8.072430 2.684642 6.114620 3.920112 5.312631 4.982985 5.623239 4.618711 4.701184 6.220349 7.492227 2.678835 8.494134 2.167889 8.569147 1.094927 9.684799 3.433102 9.794129 2.185723 10.775828 3.919687 10.828045 3.447005 6.181271 4.732513 6.582767 5.126387 5.541004 4.181882 5.598281 3.909440 4.538616 6.122116 7.004761 6.755925 7.839627 0.000000 2.682581 8.067440 3.918558 6.109475 4.980909 5.307408 4.616075 5.618631 6.219809 4.693773 2.678914 7.487150 2.167903 8.489006 3.433104 9.682554 1.094929 8.560530 3.919666 10.773102 2.185708 9.785754 3.446988 10.822557 4.730990 6.176186 4.179567 5.539553 5.120493 6.578390 6.123369 6.754931 7.003951 5.590078 4.531339 3.901503 4.337615 9.861162 0.000000 6.336056 3.882640 5.235620 2.867423 4.355710 4.118076 5.274166 2.830753 5.015079 4.303356 6.194791 2.794927 7.411723 2.183518 8.176356 3.442596 8.122844 1.096173 9.453500 3.921458 9.398412 2.175325 10.004590 3.440305 4.761678 4.561512 6.151957 5.651272 2.814687 2.418781 6.092571 4.982882 4.866135 3.818030 5.372292 4.355897 7.944925 4.337612 7.827832 0.000000 5.695167 8.299388 5.167293 7.415244 6.539347 6.262790 4.925584 7.590990 6.807066 6.587109 4.737406 8.354471 3.446775 9.691018 2.175132 10.422905 3.920851 10.458059 1.095563 11.750602 3.441738 11.789141 2.180439 12.383066 6.896313 6.478895 4.091530 4.986223 7.813491 8.544664 6.267759 6.800868 7.872335 7.646502 6.051802 6.603568 2.500096 10.057550 5.014725 10.141639 0.000000 9.679713 4.976130 8.056729 5.825108 6.953800 7.126402 7.841608 6.127753 6.337531 8.167974 9.352154 4.683383 10.538733 3.445586 10.767583 2.174743 11.676438 3.921180 12.064384 1.095510 12.875187 3.440933 13.056090 2.180511 7.570874 7.026642 8.866041 7.445769 6.901467 5.319880 7.242666 5.827258 5.771441 7.902582 9.079778 8.547244 10.060605 2.519351 11.703011 5.016886 12.389742 0.000000 4.975013 9.674524 5.824160 8.051566 7.125294 6.948104 6.125371 7.837399 8.169107 6.328638 4.683424 9.347029 3.445603 10.533687 3.921194 11.674811 2.174748 10.758609 3.440929 12.873098 1.095511 12.055655 2.180510 13.050732 7.026047 7.565040 5.317266 6.900854 7.439881 8.862195 7.905986 8.547878 9.080731 7.232476 5.761699 5.818352 5.016895 11.704055 2.519335 10.048133 4.348228 13.762158 0.000000 8.295822 5.694071 7.414216 5.165840 6.262911 6.536758 7.589652 4.924407 6.589686 6.802052 8.352631 4.737466 9.687272 3.446794 10.457460 3.920875 10.414813 2.175141 11.787105 3.441745 11.741880 1.095564 12.377217 2.180441 6.478836 6.894086 8.542582 7.813613 4.982940 4.091938 7.649244 6.606452 6.055650 6.261594 7.867137 6.795556 10.144808 5.014748 10.047003 2.500109 12.455887 4.348232 12.378463 0.000000 6.115048 9.774096 6.293876 8.584911 7.730814 7.338005 6.246509 8.630865 8.399806 7.127102 5.439492 9.709712 3.934389 11.042191 3.442095 11.990651 3.441927 11.569538 2.180430 13.295136 2.181968 12.923483 1.095691 13.728821 7.872324 7.693346 5.285148 6.687093 8.533577 9.666697 7.961280 8.565857 9.429497 8.123914 6.427151 6.936254 4.344644 11.788133 4.354735 11.037531 2.513138 14.060398 2.513393 13.431659 0.000000 9.775650 6.114978 8.587472 6.293666 7.341560 7.730056 8.632587 6.247405 7.133755 8.396455 9.711887 5.439497 11.043373 3.934385 11.574407 3.441936 11.987792 3.442085 12.927505 2.181971 13.292176 2.180426 13.729089 1.095692 7.697018 7.871406 9.667797 8.536988 6.685897 5.287028 8.131459 6.942868 6.435143 7.955937 9.426089 8.562709 11.046146 4.354753 11.782577 4.344641 13.438088 2.513394 14.054967 2.513136 14.780872 0.000000 0.6843198 0.1054409 0.1025718 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= 266 266 266 268 268 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 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= 17766 NPrTT= 90670 LenC2= 15031 LenP2D= 47043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.01D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 262 263 263 265 266 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1033.46038293129 -1033.34646951687 0.113913414424 -1033.73269507788 -0.386225561007 -1033.72686553521 0.005829542672 -1033.86173288441 -0.134867349209 -1033.92133889054 -0.059606006130 -1033.92277391837 -0.001435027830 -1033.92294242118 -0.000168502808 -1033.92295005961 -0.000007638428 -1033.92333787458 -0.000387814973 -1033.92334080389 -0.000002929306 -1033.92333827356 0.000002530334 -1033.92334379099 -0.000005517431 -1033.92334403163 -0.000000240645 -1033.92334403484 -0.000000003211 -1033.92334403512 -0.000000000273 -1033.92334403507 0.000000000043 -1033.92334403510 -0.000000000030 -1033.92334404 18 1.029588151698e+03 -6.452544465940e+03 2.366186495368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264018 IEndB= 264018 NGot= 402653184 MDV= 402486747 LenX= 402486747 LenY= 402405650 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. -1.58975234e-06 4.88243131e-05 5.08471738e-05 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007397075 -0.051505382 0.050215422 0.007396721 0.051503019 -0.050218406 -0.000992053 0.011970458 0.002033692 0.000989209 -0.011967708 -0.002035701 -0.003237970 -0.007950938 0.007607106 0.003238745 0.007952985 -0.007605646 0.001841026 -0.002724293 -0.011316629 -0.001840259 0.002724122 0.011320493 -0.000478633 -0.004326685 -0.004955141 0.000476885 0.004325431 0.004955346 0.013381350 0.034951504 -0.040594421 -0.013382246 -0.034951692 0.040591915 0.011054079 -0.003683283 0.001703978 -0.011051716 0.003686223 -0.001701849 0.001296391 -0.004339059 -0.005751717 -0.000831693 -0.002218745 -0.006581882 0.000831971 0.002218284 0.006580886 -0.001295356 0.004340218 0.005752291 -0.005521983 -0.002867991 -0.008584215 0.003225021 -0.006712404 -0.007415419 -0.003226669 0.006712092 0.007415762 0.005522569 0.002867499 0.008582752 -0.009811808 0.005716654 -0.002689299 0.009811873 -0.005716982 0.002689889 -0.000598623 0.012708648 -0.009546673 0.000598617 -0.012708950 0.009546629 0.004900125 -0.004504828 0.003832919 -0.000132450 0.002822785 0.004033626 0.000132071 -0.002823621 -0.004033708 -0.004900386 0.004502826 -0.003831551 -0.003676813 -0.002286672 -0.000421454 0.002038286 0.004558232 -0.003325822 0.004862437 -0.002238055 0.002531667 0.003676982 0.002286684 0.000421405 -0.004861730 0.002238028 -0.002531725 -0.002038485 -0.004558272 0.003324975 0.001794736 -0.002501311 -0.002385975 -0.002061402 -0.000478635 -0.003124798 0.002061318 0.000478939 0.003125067 -0.001793975 0.002501477 0.002385879 -0.002360328 -0.000927342 -0.003618131 0.001561216 -0.003153102 -0.002718316 -0.001561600 0.003152533 0.002718061 0.002361398 0.000927607 0.003618862 -0.003626676 0.002123392 -0.000944369 0.003626903 -0.002123689 0.000944223 0.051505382 0.011950196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1033.94201873586 -1033.94205096291 -0.000032227051 -1033.94204987705 0.000001085863 -1033.94216842277 -0.000118545719 -1033.94217357456 -0.000005151789 -1033.94216744108 0.000006133479 -1033.94217755795 -0.000010116873 -1033.94217772652 -0.000000168564 -1033.94217772847 -0.000000001954 -1033.94217772872 -0.000000000247 -1033.94217772881 -0.000000000094 -1033.94217772883 -0.000000000018 -1033.94217773 12 1.028704323486e+03 -6.384603494404e+03 2.332799480467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264018 IEndB= 264018 NGot= 402653184 MDV= 402486747 LenX= 402486747 LenY= 402405650 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.731814 -18.731807 -14.035384 -14.035371 -10.000790 -10.000785 -9.945335 -9.945322 -9.942781 -9.942763 -9.926455 -9.926452 -9.919483 -9.919470 -9.917981 -9.917959 -9.917401 -9.917387 -9.915743 -9.915723 -9.914650 -9.914629 -9.894868 -9.894857 -0.947267 -0.943733 -0.876845 -0.840402 -0.787042 -0.786561 -0.735295 -0.709481 -0.694246 -0.685274 -0.684947 -0.680320 -0.641136 -0.639660 -0.593218 -0.589181 -0.559633 -0.556398 -0.551573 -0.538664 -0.525375 -0.489182 -0.485119 -0.453029 -0.447120 -0.443117 -0.442657 -0.430549 -0.421711 -0.417073 -0.410074 -0.406903 -0.398280 -0.392790 -0.386916 -0.382963 -0.382791 -0.368606 -0.360872 -0.358337 -0.349878 -0.347225 -0.342797 -0.336675 -0.332753 -0.328243 -0.323138 -0.319607 -0.317373 -0.314904 -0.311930 -0.308722 -0.304131 -0.300907 -0.238624 -0.238103 -0.237134 -0.236608 -0.221831 -0.204498 -0.200325 -0.194697 -0.071045 -0.068305 -0.047651 -0.047549 -0.006074 -0.003001 0.064681 0.070731 0.075858 0.080320 0.085755 0.090773 0.091906 0.100488 0.107843 0.108662 0.112354 0.120922 0.121801 0.123882 0.129415 0.133887 0.135380 0.137190 0.138861 0.145990 0.149994 0.154058 0.156032 0.163534 0.166802 0.179592 0.180859 0.185032 0.187754 0.188810 0.197068 0.199375 0.205685 0.206687 0.212011 0.215102 0.221623 0.241541 0.247088 0.248131 0.255005 0.257162 0.264437 0.270911 0.273047 0.279768 0.283075 0.287653 0.289579 0.292315 0.296646 0.306603 0.311887 0.323373 0.333290 0.334697 0.336364 0.336866 0.345730 0.350566 0.356272 0.358447 0.362811 0.366822 0.374970 0.381039 0.382683 0.385127 0.391719 0.393460 0.397233 0.403674 0.404499 0.407517 0.417357 0.420855 0.427168 0.427587 0.432807 0.438138 0.444611 0.448256 0.458387 0.460093 0.462694 0.470319 0.481580 0.498329 0.509084 0.512435 0.513138 0.518320 0.535263 0.543284 0.551023 0.554866 0.574191 0.600571 0.601586 0.607070 0.616579 0.619377 0.622652 0.632434 0.654412 0.655038 0.672234 0.676524 0.698634 0.708093 0.711119 0.736091 0.741228 0.750011 0.775336 0.820255 0.822048 0.840201 0.854143 0.861694 0.872957 0.889912 0.899348 0.913595 0.915038 0.924675 0.929466 0.946414 0.958292 0.959423 0.978804 0.989609 0.994554 1.008475 1.020373 1.021533 1.030453 1.035814 1.066800 1.076479 1.079306 1.097815 1.109856 1.112513 1.119447 1.123033 1.139428 1.147233 1.163723 1.169594 1.183201 1.193285 1.223467 1.224845 1.260252 1.262218 1.272488 1.315173 1.328850 1.340605 1.355249 1.457159 1.462986 1.484278 1.500823 1.602761 1.699720 1.714096 22.289997 22.296733 22.485633 22.496975 22.503217 22.534759 22.547403 22.551025 22.579467 22.580185 22.610688 22.621331 22.648688 22.650342 22.650770 22.672663 22.672800 22.688244 22.767327 22.767568 31.504799 31.530327 41.561626 41.569557 29.117610 29.117622 22.046177 22.046285 15.956750 15.956768 15.958435 15.958437 15.956946 15.956988 15.953676 15.953946 15.954539 15.954546 15.956071 15.956069 15.955895 15.955897 15.955760 15.955761 15.954702 15.954704 15.956337 15.956400 2.331890 2.434450 1.998980 2.162718 1.507622 1.504446 1.439053 1.641874 1.666315 1.612637 1.615312 1.636282 1.456583 1.558016 1.456434 1.646027 1.495644 1.464011 1.506575 1.602196 1.393483 1.142755 1.124057 1.500670 1.259134 1.293355 1.225180 1.245867 1.339509 1.359530 1.344967 1.306752 1.346457 1.318284 1.116859 1.191203 1.183148 1.280111 1.742229 1.521757 1.472273 1.354174 1.473989 1.213280 1.266746 1.200064 1.248208 1.375675 1.307202 1.537707 1.482038 1.393719 1.514531 1.482357 1.351643 1.293785 1.158515 1.168204 2.047628 2.167703 2.311626 2.112404 1.673164 1.651165 1.389675 1.392067 1.939950 2.004064 1.147579 1.810871 1.187167 1.241770 1.237450 1.574607 1.647873 1.262858 1.282651 1.232543 1.138822 1.457010 1.331044 1.164010 1.444487 1.180198 1.336450 1.427782 1.309183 1.216811 1.373517 1.270736 1.325829 1.194753 1.342868 1.230923 1.330107 1.735415 1.266276 1.077763 1.630200 1.416778 1.838122 1.550312 0.997891 1.082339 1.284280 1.463182 1.398371 1.397724 1.328557 1.255305 1.763488 1.666163 1.583244 1.589216 1.376411 1.515721 1.679201 1.596972 1.670881 1.559932 1.803444 1.563661 1.495553 1.495471 1.630278 1.852406 1.472559 2.024198 1.821187 1.833061 1.534097 1.602041 2.003912 1.587471 1.706758 1.674557 2.155808 1.625911 2.163777 2.212527 1.831059 1.980655 2.149700 2.631031 2.250293 2.023228 1.995581 2.273876 2.191864 2.405992 2.021257 2.006558 1.964217 2.127374 2.109348 1.919561 2.001727 2.165549 2.177608 2.193077 2.511353 2.377933 1.811104 2.023300 2.147507 2.097916 2.215069 2.103376 3.374807 3.194299 1.705392 2.173058 2.036801 2.056761 2.221420 2.144338 2.358030 2.698863 2.486373 2.503619 2.283700 2.488953 2.522912 2.346273 2.707007 2.728551 2.605167 2.836817 2.709754 2.841523 2.859056 2.884150 2.799611 2.946867 2.870633 2.908421 2.950784 2.798082 2.940085 3.024514 2.814925 2.929918 2.825715 2.898936 2.991867 2.747765 2.821574 2.777197 2.899870 2.822212 2.686595 2.730010 2.770211 2.791155 2.763621 2.734538 2.596748 2.574695 2.792516 2.899618 2.884938 2.720271 2.817833 2.753298 2.851482 2.807582 2.747326 2.745920 2.859352 3.741618 3.130860 2.924325 3.193469 3.888649 5.179022 5.029899 57.409564 57.408569 57.412683 57.409711 57.409071 57.410426 57.406400 57.407541 57.401434 57.400475 57.393482 57.390684 57.383414 57.387392 57.389203 57.397069 57.396822 57.393968 57.381626 57.381430 80.071710 80.073408 105.844603 105.843698 1.028704323486D+03 PT8642.500S 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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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.279936 -0.279948 -0.155502 -0.155759 -0.062420 -0.062461 -0.435062 -0.435080 -0.713932 -0.713964 0.129649 0.129712 0.265062 0.265570 -0.338744 -0.376248 -0.376568 -0.338830 -0.241159 -0.223869 -0.223752 -0.241230 -0.228432 -0.228436 0.276060 0.276137 0.251609 0.237326 0.237369 0.251596 0.234592 0.227414 0.223910 0.234596 0.223920 0.227419 0.250449 0.263729 0.263797 0.250520 0.231461 0.231444 0.231459 0.231463 0.232537 0.232532 0.00000 -6.16400403e-04 -6.22658895e-04 -6.09078263e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0016 -0.0016 -0.0015 0.0027 -124.3035 -148.3913 -141.8211 -21.1938 15.8806 12.7417 13.8685 -10.2193 -3.6491 -21.1938 15.8806 12.7417 0.2356 -0.0392 0.0888 -0.1502 0.1889 -0.0465 0.0211 0.0257 0.0323 -0.0567 -10533.6432 -1208.0900 -1106.0216 -392.4083 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AuxInfo=1/0/N:9,10,23,24,19,21,20,22,15,17,16,18,8,7,5,6,13,14,11,12,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:46O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s6;s4s5;s5;s6;s1s3;s2s4;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000258249 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:9,10,23,24,19,21,20,22,15,17,16,18,8,7,5,6,13,14,11,12,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:46O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s6;s4s5;s5;s6;s1s3;s2s4;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31937.inp" -scrdir="/scratch/" chk=000258249-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 000258249 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000460 0.000091 0.058848 0.018728 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.120662e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1989.1575025877 284 664 284 86 86 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 0 300.2261999999998 AuxInfo=1/0/N:9,10,23,24,19,21,20,22,15,17,16,18,8,7,5,6,13,14,11,12,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:46O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s6;s4s5;s5;s6;s1s3;s2s4;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.885398 0.000000 2.332970 4.729208 0.000000 4.727818 2.332882 2.862521 0.000000 2.785484 4.511040 1.490795 2.503841 0.000000 4.509293 2.784999 2.503900 1.490783 2.964728 0.000000 3.696196 3.786687 1.479694 2.490236 2.504547 1.554368 0.000000 3.785500 3.696718 2.490306 1.479696 1.554368 2.504516 2.930506 0.000000 3.935635 4.513475 2.505300 3.155100 1.544294 3.760952 3.128889 2.576598 0.000000 4.510260 3.933752 3.155152 2.505325 3.760845 1.544295 2.576592 3.128742 4.926337 0.000000 1.276367 6.060670 1.397577 4.098059 2.481287 3.590035 2.560554 3.519639 3.561418 3.755110 0.000000 6.059686 1.276364 4.098108 1.397582 3.590106 2.481253 3.519615 2.560643 3.755238 3.561382 5.413040 0.000000 2.413144 6.787138 2.501678 5.100687 3.861703 4.202451 3.025635 4.828867 4.751588 4.211354 1.509322 6.367954 0.000000 6.787321 2.413095 5.102057 2.501639 4.204360 3.861372 4.829826 3.026350 4.214655 4.750049 6.369038 1.509316 7.508032 0.000000 3.596243 6.878577 3.081616 5.579430 4.474927 4.571630 3.171131 5.546866 4.976869 4.888312 2.567194 6.677534 1.419466 7.919243 0.000000 7.843359 2.926834 6.072164 3.688344 5.119431 4.956256 5.747498 4.199819 4.719029 6.020238 7.397914 2.509913 8.517771 1.418191 8.771379 0.000000 2.925787 7.840042 3.687446 6.068294 4.955301 5.115079 4.197790 5.744275 6.020966 4.712403 2.509955 7.394242 1.418197 8.514575 2.448050 9.628208 0.000000 6.875891 3.595251 5.578712 3.080325 4.571747 4.472892 5.545859 3.170224 4.890178 4.973222 6.676313 2.567236 7.916382 1.419476 8.546506 2.448054 8.764828 0.000000 4.766009 7.974486 4.465511 6.837033 5.881621 5.691295 4.389072 6.900675 6.360602 5.853834 3.854143 7.898403 2.456377 9.206259 1.412259 10.050552 2.825486 9.853963 0.000000 8.809523 4.286718 7.236321 4.899968 6.129683 6.252912 7.057567 5.173190 5.701715 7.204272 8.506959 3.815702 9.717852 2.454760 10.042497 1.410777 10.798324 2.825681 11.353973 0.000000 4.286014 8.805997 4.899381 7.232331 6.252407 6.125001 5.171312 7.054417 7.205899 5.694144 3.815731 8.503165 2.454774 9.714556 2.825694 10.798537 1.410776 10.035560 2.447574 12.020415 0.000000 7.972762 4.765252 6.837213 4.464517 5.692502 5.879789 6.900385 4.388677 5.857425 6.356566 7.897991 3.854184 9.204282 2.456392 9.855168 2.825508 10.044553 1.412259 11.187989 2.447582 11.347578 0.000000 5.048820 8.868513 5.216711 7.570592 6.645611 6.376670 5.252927 7.558557 7.354159 6.203445 4.344194 8.729779 2.838697 10.028228 2.449242 10.992422 2.449048 10.532016 1.414143 12.277085 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2.181556 1.106638 3.375276 2.855664 3.507611 3.298449 3.477567 3.713110 4.767707 3.493850 5.438792 5.011485 5.713672 4.668840 6.780605 5.884100 7.009206 5.744064 7.470345 3.816059 2.388695 1.787834 0.000000 3.544408 4.410667 2.808337 2.129233 2.181558 2.821059 3.375223 1.106643 3.507614 2.855407 3.477588 3.298515 4.765936 3.712717 5.713633 5.012096 5.434335 3.491449 7.008126 5.884222 6.775936 4.666517 7.467217 5.742986 2.388701 3.815982 4.157821 4.079958 0.000000 4.532199 3.914673 3.431259 2.117740 2.175780 3.438298 3.904515 1.099967 2.718864 4.111288 4.438510 2.666800 5.819073 2.546495 6.508324 3.598713 6.749112 2.516982 7.888396 4.365314 8.083252 3.539873 8.587359 4.343458 2.570141 4.183371 4.931769 4.157913 1.787831 0.000000 3.842761 5.397147 2.718578 4.107017 2.187542 4.446527 3.462879 3.530526 1.103673 5.574767 3.482519 4.762862 4.506910 5.297545 4.562192 5.720871 5.817164 5.991749 5.893191 6.686665 6.912070 6.933665 6.948020 7.239990 2.541066 5.064615 4.264620 3.102371 4.342903 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4.925584 7.590990 6.807066 6.587109 4.737406 8.354471 3.446774 9.691018 2.175132 10.422904 3.920851 10.458059 1.095563 11.750602 3.441738 11.789141 2.180439 12.383066 6.896313 6.478895 4.091529 4.986224 7.813491 8.544664 6.267759 6.800869 7.872335 7.646502 6.051802 6.603568 2.500096 10.057550 5.014725 10.141639 0.000000 9.679713 4.976130 8.056730 5.825109 6.953800 7.126402 7.841608 6.127753 6.337532 8.167975 9.352155 4.683384 10.538734 3.445586 10.767584 2.174743 11.676438 3.921180 12.064385 1.095510 12.875187 3.440933 13.056090 2.180511 7.570874 7.026642 8.866041 7.445769 6.901468 5.319880 7.242666 5.827258 5.771441 7.902582 9.079778 8.547244 10.060606 2.519351 11.703012 5.016887 12.389743 0.000000 4.975013 9.674524 5.824160 8.051566 7.125295 6.948103 6.125371 7.837399 8.169108 6.328637 4.683424 9.347029 3.445602 10.533687 3.921194 11.674811 2.174748 10.758610 3.440929 12.873098 1.095511 12.055655 2.180510 13.050732 7.026048 7.565040 5.317265 6.900854 7.439881 8.862196 7.905986 8.547878 9.080730 7.232476 5.761699 5.818352 5.016895 11.704055 2.519336 10.048133 4.348227 13.762158 0.000000 8.295822 5.694071 7.414216 5.165840 6.262911 6.536757 7.589651 4.924406 6.589687 6.802052 8.352631 4.737466 9.687272 3.446795 10.457460 3.920874 10.414812 2.175140 11.787105 3.441746 11.741880 1.095564 12.377217 2.180441 6.478836 6.894086 8.542583 7.813612 4.982940 4.091937 7.649244 6.606452 6.055650 6.261594 7.867136 6.795555 10.144808 5.014747 10.047003 2.500109 12.455886 4.348232 12.378463 0.000000 6.115048 9.774096 6.293876 8.584911 7.730814 7.338004 6.246509 8.630865 8.399806 7.127102 5.439492 9.709712 3.934389 11.042190 3.442095 11.990651 3.441928 11.569538 2.180429 13.295136 2.181968 12.923483 1.095692 13.728822 7.872324 7.693346 5.285148 6.687093 8.533577 9.666697 7.961280 8.565858 9.429497 8.123914 6.427151 6.936254 4.344644 11.788132 4.354735 11.037531 2.513138 14.060399 2.513393 13.431659 0.000000 9.775649 6.114978 8.587472 6.293666 7.341560 7.730056 8.632586 6.247404 7.133755 8.396455 9.711887 5.439497 11.043373 3.934385 11.574407 3.441935 11.987791 3.442084 12.927505 2.181971 13.292175 2.180426 13.729088 1.095691 7.697018 7.871405 9.667797 8.536987 6.685897 5.287027 8.131459 6.942868 6.435143 7.955936 9.426088 8.562708 11.046146 4.354752 11.782577 4.344640 13.438087 2.513394 14.054967 2.513135 14.780872 0.000000 C20H22N2O2 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 0 300.2261999999998 AuxInfo=1/0/N:9,10,23,24,19,21,20,22,15,17,16,18,8,7,5,6,13,14,11,12,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:46O1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s6;s4s5;s5;s6;s1s3;s2s4;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6843198 0.1054409 0.1025718 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= 17766 NPrTT= 90670 LenC2= 15031 LenP2D= 47043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.01D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 262 263 264 264 265 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1033.48746818431 -1033.26591933889 0.221548845417 -1033.72951681243 -0.463597473533 -1033.80222593187 -0.072709119444 -1033.92626805396 -0.124042122094 -1033.94057194532 -0.014303891354 -1033.94183177521 -0.001259829890 -1033.94198190636 -0.000150131157 -1033.94200227039 -0.000020364030 -1033.94228212133 -0.000279850937 -1033.94229035315 -0.000008231819 -1033.94228568561 0.000004667545 -1033.94229110781 -0.000005422203 -1033.94229133802 -0.000000230209 -1033.94229134021 -0.000000002193 -1033.94229134060 -0.000000000386 -1033.94229134074 -0.000000000148 -1033.94229134067 0.000000000070 -1033.94229134 18 1.028703409377e+03 -6.384601444437e+03 2.332798241131e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264490 IEndB= 264490 NGot= 402653184 MDV= 402486275 LenX= 402486275 LenY= 402405178 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= 402652436 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= 730000000 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= 1.70D-14 1.00D-09 XBig12= 5.17D+02 8.54D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.71D+02 2.17D+00. 138 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 3.81D-01 5.90D-02. 138 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 2.56D-04 1.17D-03. 86 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 3.75D-08 1.35D-05. 6 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 3.37D-12 1.07D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 1.71D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 647 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.675 27.338 182.527 23.650 -29.183 185.841 507.982 49.916 395.712 60.270 -114.609 367.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8207.100S 2018-02-22T08:09:12.000+01:00 -18.73182 -18.73181 -14.03542 -14.03540 -10.00080 -10.00079 -9.94535 -9.94534 -9.94279 -9.94277 -9.92647 -9.92647 -9.91950 -9.91949 -9.91799 -9.91797 -9.91742 -9.91740 -9.91575 -9.91573 -9.91467 -9.91464 -9.89487 -9.89486 -0.94728 -0.94374 -0.87686 -0.84041 -0.78705 -0.78657 -0.73530 -0.70949 -0.69425 -0.68528 -0.68495 -0.68032 -0.64114 -0.63967 -0.59322 -0.58919 -0.55964 -0.55640 -0.55158 -0.53867 -0.52539 -0.48919 -0.48513 -0.45303 -0.44713 -0.44312 -0.44266 -0.43056 -0.42172 -0.41708 -0.41008 -0.40691 -0.39829 -0.39279 -0.38692 -0.38297 -0.38280 -0.36861 -0.36088 -0.35834 -0.34988 -0.34723 -0.34280 -0.33668 -0.33276 -0.32825 -0.32315 -0.31962 -0.31738 -0.31491 -0.31194 -0.30873 -0.30414 -0.30091 -0.23863 -0.23811 -0.23714 -0.23661 -0.22184 -0.20450 -0.20033 -0.19471 -0.07105 -0.06831 -0.04766 -0.04755 -0.00608 -0.00301 0.06468 0.07071 0.07585 0.08031 0.08573 0.09077 0.09190 0.10046 0.10784 0.10863 0.11234 0.12091 0.12180 0.12387 0.12941 0.13388 0.13537 0.13718 0.13885 0.14599 0.14998 0.15404 0.15603 0.16353 0.16679 0.17958 0.18085 0.18501 0.18773 0.18881 0.19705 0.19936 0.20567 0.20667 0.21199 0.21508 0.22161 0.24153 0.24707 0.24808 0.25498 0.25715 0.26442 0.27087 0.27304 0.27974 0.28300 0.28757 0.28958 0.29224 0.29662 0.30652 0.31187 0.32334 0.33327 0.33468 0.33635 0.33685 0.34573 0.35056 0.35625 0.35844 0.36283 0.36680 0.37495 0.38099 0.38263 0.38510 0.39164 0.39343 0.39719 0.40366 0.40451 0.40749 0.41735 0.42084 0.42718 0.42760 0.43279 0.43812 0.44459 0.44827 0.45838 0.46006 0.46268 0.47027 0.48155 0.49829 0.50904 0.51240 0.51307 0.51832 0.53525 0.54327 0.55102 0.55485 0.57420 0.60057 0.60153 0.60706 0.61658 0.61936 0.62265 0.63241 0.65443 0.65506 0.67222 0.67653 0.69857 0.70807 0.71112 0.73606 0.74119 0.75001 0.77533 0.82026 0.82202 0.84021 0.85411 0.86167 0.87295 0.88989 0.89934 0.91358 0.91501 0.92466 0.92946 0.94640 0.95829 0.95942 0.97869 0.98956 0.99451 1.00846 1.02034 1.02152 1.03034 1.03579 1.06679 1.07648 1.07929 1.09775 1.10984 1.11250 1.11940 1.12301 1.13942 1.14722 1.16369 1.16958 1.18316 1.19319 1.22344 1.22484 1.26022 1.26222 1.27247 1.31518 1.32885 1.34060 1.35524 1.45717 1.46297 1.48427 1.50081 1.60275 1.69972 1.71410 22.28999 22.29672 22.48562 22.49697 22.50321 22.53475 22.54739 22.55101 22.57946 22.58017 22.61068 22.62133 22.64868 22.65033 22.65076 22.67265 22.67279 22.68823 22.76731 22.76756 31.50477 31.53030 41.56162 41.56955 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.279990 -0.280001 -0.155694 -0.155952 -0.062432 -0.062474 -0.434701 -0.434720 -0.713975 -0.714006 0.129686 0.129752 0.264905 0.265414 -0.338773 -0.376142 -0.376460 -0.338861 -0.241168 -0.223831 -0.223714 -0.241238 -0.228417 -0.228422 0.276035 0.276112 0.251624 0.237245 0.237288 0.251612 0.234627 0.227397 0.223916 0.234631 0.223925 0.227402 0.250525 0.263702 0.263770 0.250596 0.231452 0.231420 0.231435 0.231454 0.232526 0.232521 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N C C C C C C C C C C C C C C C C C C C C -0.279990 -0.280001 -0.155694 -0.155952 0.213603 0.213638 0.054168 0.054181 -0.028036 -0.028048 0.129686 0.129752 0.264905 0.265414 -0.088248 -0.112441 -0.112690 -0.088265 -0.009716 0.007589 0.007722 -0.009784 0.004108 0.004099 0.00000 -5.54158859e-04 8.69067780e-05 8.99555706e-04 3.35675410e+02 2.73383266e+01 1.82526785e+02 2.36504432e+01 -2.91828530e+01 1.85840784e+02 -13.4577 -3.9129 -0.0011 -0.0006 0.0009 6.7999 17.2353 37.7971 39.0291 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 17.2347 37.7971 39.0291 42.8914 56.2298 68.9570 78.6191 91.8596 109.2530 175.5187 181.1247 185.2425 187.2857 200.4895 201.5214 235.3092 255.5317 292.3783 295.1492 353.0472 360.9555 368.3882 405.6981 407.4920 422.8774 425.9995 464.7789 466.6162 513.3510 550.9672 587.2704 609.8788 613.9262 614.0838 629.3488 663.8786 680.7042 697.4334 698.5346 707.9351 708.1914 782.6777 784.0252 787.2553 809.5098 818.8533 860.8135 860.8669 896.4491 906.1680 936.6943 936.9444 941.8742 945.4453 983.3102 983.3470 984.3423 989.9065 990.1824 1000.8155 1000.8737 1024.1289 1025.5498 1050.5563 1057.4626 1080.5084 1083.0618 1090.1294 1102.0018 1118.0299 1147.4787 1164.4153 1173.4820 1173.5392 1183.3144 1188.2360 1188.5933 1205.4378 1253.3473 1263.3883 1311.6623 1313.8585 1315.9135 1317.2858 1323.1214 1327.4578 1360.3060 1366.0943 1380.1183 1380.1602 1385.2459 1387.3453 1395.5642 1407.0076 1432.1782 1432.2236 1456.5901 1462.3802 1470.1149 1474.7777 1479.6948 1480.4394 1482.4622 1483.0095 1541.9678 1542.2095 1589.4163 1589.4760 1609.6675 1609.6865 2986.0951 2986.8387 2999.8233 3000.4422 3040.4295 3040.6258 3081.5898 3082.4591 3091.7931 3091.9506 3104.0157 3104.4113 3125.8346 3125.8560 3133.9110 3133.9325 3145.4194 3145.4321 3156.4817 3156.4934 3168.4866 3168.5368 5.1459 5.9480 4.8392 4.3566 4.4622 4.2235 4.6847 5.0273 3.5144 2.8798 3.3663 1.5799 1.9447 1.7892 1.8024 3.8866 4.4493 4.0678 4.1227 2.8368 4.3532 4.5093 2.7378 2.8679 4.4609 2.2835 3.9581 3.2007 3.9406 4.4563 5.9009 3.1987 6.4342 6.2513 5.9932 4.8680 4.6833 6.3841 6.7067 1.5948 1.5696 2.0990 2.7798 2.3634 4.2193 2.6390 1.2482 1.2508 2.1419 2.7882 1.4229 1.4235 1.8213 2.0048 1.4247 1.3924 1.6596 5.8222 5.2482 1.3349 1.3394 2.3339 2.3068 1.9509 1.9430 1.6510 1.5978 2.0116 1.9246 2.0680 3.0759 2.3149 1.0592 1.0582 3.1497 1.1157 1.1852 5.1567 1.5933 1.3992 1.4902 1.4829 1.3835 1.5108 1.5856 1.3571 1.3134 1.3454 8.2453 8.0947 1.2533 1.2329 2.4680 2.1402 2.2335 2.2355 1.0784 1.0819 1.0480 1.0532 1.6845 2.2659 1.2899 1.0737 10.1623 10.6642 6.2489 6.2547 6.0470 6.0456 1.0370 1.0359 1.0659 1.0668 1.0856 1.0855 1.0985 1.0984 1.1000 1.1003 1.0958 1.0956 1.0851 1.0851 1.0881 1.0881 1.0926 1.0926 1.0962 1.0962 1.1012 1.1012 0.0009 0.0050 0.0043 0.0047 0.0083 0.0118 0.0171 0.0250 0.0247 0.0523 0.0651 0.0319 0.0402 0.0424 0.0431 0.1268 0.1712 0.2049 0.2116 0.2083 0.3342 0.3606 0.2655 0.2806 0.4700 0.2442 0.5038 0.4106 0.6118 0.7970 1.1991 0.7010 1.4288 1.3889 1.3986 1.2641 1.2786 1.8296 1.9281 0.4709 0.4638 0.7576 1.0067 0.8630 1.6290 1.0426 0.5449 0.5461 1.0141 1.3489 0.7356 0.7363 0.9520 1.0558 0.8116 0.7933 0.9474 3.3614 3.0317 0.7878 0.7905 1.4422 1.4295 1.2686 1.2801 1.1357 1.1042 1.4085 1.3771 1.5230 2.3862 1.8492 0.8594 0.8586 2.5985 0.9281 0.9865 4.4148 1.4747 1.3159 1.5105 1.5082 1.4115 1.5446 1.6354 1.4090 1.4319 1.4793 9.2532 9.0846 1.4170 1.3981 2.8320 2.4963 2.6992 2.7018 1.3480 1.3632 1.3344 1.3497 2.1730 2.9259 1.6702 1.3912 14.2361 14.9440 9.3010 9.3102 9.2313 9.2294 5.4481 5.4447 5.6513 5.6587 5.9129 5.9129 6.1463 6.1489 6.1950 6.1974 6.2204 6.2209 6.2465 6.2466 6.2962 6.2963 6.3688 6.3688 6.4349 6.4351 6.5136 6.5138 0.3558 3.5943 3.2056 0.0003 0.0000 0.0000 4.0842 0.0001 2.5982 0.0001 2.4501 2.8531 0.0028 2.3382 0.0002 11.2247 0.0000 0.3533 0.0000 0.0000 0.0013 15.0613 0.4308 0.0000 0.0001 7.6083 7.9038 0.0066 23.8753 0.0000 14.9617 0.0000 0.5234 0.0062 0.0000 41.2740 0.0002 0.2286 18.1560 162.6914 0.0039 39.7137 20.6307 0.0021 0.0001 22.9011 2.8128 0.0545 0.0000 12.5462 9.0318 0.0483 0.0001 19.1182 0.3190 5.7470 0.0000 1.5864 0.0000 0.4744 0.0026 65.8807 0.0115 164.5903 36.4246 0.0025 18.8987 0.0001 59.4559 0.0001 12.9485 0.0000 1.5813 0.0049 122.6789 0.0098 1.6839 0.0001 0.0005 59.0109 78.8882 0.0014 0.1238 144.8212 158.9468 0.0122 0.0013 49.3458 0.0019 0.6899 0.0003 49.9135 0.0009 309.0482 5.2579 13.8876 10.8849 0.0001 0.0001 30.2328 6.4803 0.0017 13.0271 0.0003 450.9641 2.3893 19.9762 0.1416 0.5088 6.0362 0.0002 30.7998 0.0044 57.9885 23.4684 0.1952 0.0006 53.8778 50.4765 0.0457 28.1932 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