Gaussian 09 GINC-KIMIK2032 CBGUSER 000189539 EM64L-G09RevD.01 24-Oct-2017 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 344.2356999999997 0 1 AuxInfo=1/0/N:27,26,12,16,17,14,15,19,20,10,11,23,24,7,9,25,13,18,8,22,21,5,6,2,3,4,1/E:(6,7)(8,9)(10,11)(12,13)(25,26)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:49OO1O1O1NNCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s1s7;s8;s8;s5;;s10s13;s11s13;s13;s16;s17;s18;s18;s1s2;s6;s19s22;s20s22;s21;s25;s25;s7;s7;s9;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s19;s20;s23;s24;s26;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6025.inp" -scrdir="/scratch/" chk=000189539.chk nprocshared=4 mem=7GB #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 000189539 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 16 16 16 16 14 14 12 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 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R49 R50 1 1 2 3 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 24 25 25 26 26 26 27 27 9 21 21 6 6 7 8 12 22 9 28 29 10 11 30 31 14 32 15 33 34 35 36 14 15 16 37 38 17 39 18 40 19 20 23 41 24 42 25 23 24 43 44 26 27 45 46 47 48 49 1.4578 1.3807 1.2104 1.2217 1.2215 1.4866 1.4206 1.4887 1.4736 1.5334 1.1174 1.1164 1.4177 1.4156 1.1053 1.1066 1.3893 1.0878 1.3902 1.0888 1.1045 1.1035 1.1032 1.4082 1.4065 1.4642 1.0911 1.0912 1.3439 1.0961 1.4673 1.0932 1.4087 1.4103 1.3922 1.0901 1.3909 1.0904 1.4949 1.4045 1.4057 1.0956 1.0956 1.4895 1.3356 1.1032 1.1 1.0983 1.0821 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 8 3 3 4 5 5 5 9 9 28 5 5 10 1 1 1 7 7 30 8 8 14 8 8 15 5 5 5 34 34 35 14 14 15 10 10 13 11 11 13 13 13 17 16 16 18 17 17 19 18 18 23 18 18 24 1 1 2 6 6 23 19 19 22 20 20 22 21 21 26 25 25 25 45 45 46 25 25 48 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 21 8 12 12 4 22 22 9 28 29 28 29 29 10 11 11 7 30 31 30 31 31 14 32 32 15 33 33 34 35 36 35 36 36 15 16 16 13 37 37 13 38 38 17 39 39 18 40 40 19 20 20 23 41 41 24 42 42 2 25 25 23 24 24 22 43 43 22 44 44 26 27 27 45 46 47 46 47 47 48 49 49 117.5194 117.5827 111.9867 117.7031 124.4721 117.75 117.778 114.924 108.4068 108.5643 109.617 109.6093 105.2701 120.3279 121.0389 118.3678 110.9692 108.7161 101.0785 111.511 113.3746 110.66 120.4426 120.3682 119.1749 120.5279 120.2007 119.2675 112.8514 108.7874 110.5876 108.3648 109.0166 107.0428 118.3741 119.5057 122.1191 121.1588 119.1965 119.6435 121.1235 119.2113 119.6613 124.4824 114.9045 120.6026 123.5681 121.4735 114.9458 121.2297 119.2672 119.4999 120.45 119.8283 119.7182 120.465 119.7597 119.773 120.9524 110.5591 128.487 119.5312 119.515 120.9538 119.3261 121.0095 119.6643 119.3032 121.0658 119.631 116.9431 118.3763 124.6799 111.3922 111.1062 112.4378 106.9479 107.3146 107.3661 123.3122 123.1512 113.5363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 9 9 8 8 8 12 12 12 7 7 12 12 7 7 7 8 8 8 3 3 4 4 5 5 5 28 28 28 29 29 29 5 5 11 11 5 5 10 10 8 8 32 32 8 8 33 33 15 15 16 16 14 14 16 16 14 14 15 15 13 13 39 39 16 16 40 40 17 17 20 20 17 17 19 19 18 18 41 41 18 18 42 42 1 1 2 2 6 6 24 24 6 6 23 23 21 21 21 27 27 27 21 21 26 26 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 9 9 9 21 21 7 7 7 7 7 7 8 8 8 8 12 12 12 12 12 12 22 22 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 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 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 24 24 24 24 26 26 26 26 26 26 27 27 27 27 7 30 31 2 25 9 28 29 9 28 29 10 11 10 11 34 35 36 34 35 36 23 24 23 24 1 30 31 1 30 31 1 30 31 14 32 14 32 15 33 15 33 13 37 13 37 13 38 13 38 10 37 10 37 11 38 11 38 17 39 17 39 18 40 18 40 19 20 19 20 23 41 23 41 24 42 24 42 22 43 22 43 22 44 22 44 26 27 26 27 19 43 19 43 20 44 20 44 45 46 47 45 46 47 48 49 48 49 77.2223 -45.7649 -162.2478 -1.597 177.9837 67.19 -169.7978 -55.9336 -73.7572 49.255 163.1192 26.5822 -159.4324 165.2935 -20.7211 62.6886 -57.6097 -174.8988 -78.2074 161.4943 44.2052 0.2926 -179.8036 -179.7161 0.1877 74.655 -163.985 -38.2885 -47.7072 73.6527 -160.6508 -162.7815 -41.4215 84.275 173.5885 -5.0238 -0.5554 -179.1676 -173.2117 6.0615 0.8886 -179.8381 -0.0041 -179.6136 178.6246 -0.9849 -0.6695 -179.954 -179.9495 0.766 0.2413 179.8491 179.8607 -0.5315 0.0959 179.3773 -179.5131 -0.2317 154.5008 -24.3213 -25.8945 155.2834 -179.8313 -1.192 -1.0725 177.5668 -39.6221 141.0289 141.6578 -37.6912 -179.701 -0.3743 -0.3534 178.9732 179.8958 -0.6466 0.5353 179.993 -0.0028 179.9227 -179.3302 0.5953 -0.3553 179.6516 -179.8129 0.194 17.2654 -163.0137 -163.194 16.5269 -179.9114 0.162 0.1862 -179.7403 -179.9095 0.0837 -0.0072 179.9861 -45.1487 73.9812 -165.6519 135.1499 -105.7202 14.6468 179.7914 -0.4057 -0.5111 179.2917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 294 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 49 49 49 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= 21321 NPrTT= 109444 LenC2= 14733 LenP2D= 45341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.63D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00278 0.00467 0.00610 0.00683 0.00718 0.00830 0.00859 0.00930 0.01227 0.01475 0.01616 0.01691 0.01742 0.01766 0.01836 0.01883 0.01961 0.01991 0.02012 0.02031 0.02049 0.02050 0.02060 0.02063 0.02089 0.02096 0.02103 0.02127 0.02129 0.02133 0.02135 0.02361 0.02710 0.02920 0.02943 0.04463 0.05020 0.05437 0.05641 0.05991 0.06995 0.07201 0.07304 0.07359 0.09528 0.10157 0.11664 0.13119 0.13918 0.15158 0.15799 0.15977 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16011 0.16029 0.16047 0.16081 0.16118 0.16185 0.20537 0.21948 0.22001 0.22005 0.22211 0.22487 0.22657 0.22997 0.23584 0.24047 0.24689 0.24860 0.24891 0.24990 0.24999 0.25003 0.25007 0.25047 0.25121 0.25270 0.27263 0.27563 0.29626 0.31671 0.32057 0.32211 0.32985 0.33090 0.33128 0.33191 0.33270 0.33311 0.33338 0.33647 0.33730 0.33845 0.33928 0.34149 0.34176 0.34220 0.34432 0.34609 0.34682 0.34734 0.34785 0.34841 0.34884 0.35195 0.35322 0.35797 0.36180 0.36384 0.37919 0.39347 0.40488 0.40804 0.41570 0.42542 0.43678 0.44246 0.44394 0.44958 0.45656 0.45912 0.47202 0.47697 0.49615 0.50566 0.56483 0.58163 0.76555 0.94673 0.98929 RFO step: Lambda=-5.26130574D-08. 1 2 3 0.00145510 0.00000108 0.00000000 0.00000075 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 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.81100 2.65593 2.37603 2.45093 2.45055 2.77892 2.64007 2.78189 2.77705 2.91700 2.08383 2.09166 2.71024 2.71405 2.08892 2.08040 2.64845 2.06658 2.64465 2.06590 2.09479 2.08013 2.09223 2.69657 2.69870 2.75734 2.07409 2.07059 2.60398 2.07840 2.76239 2.07625 2.70690 2.70431 2.64728 2.06836 2.65057 2.07189 2.83402 2.67803 2.67334 2.06596 2.06564 2.86217 2.57463 2.08717 2.08822 2.08421 2.06963 2.07020 2.02441 2.11821 2.06227 2.09541 2.15716 2.06277 2.06325 1.99788 1.90201 1.92189 1.89700 1.88444 1.85518 2.13337 2.10752 2.04227 1.94515 1.90341 1.81275 1.91419 1.95135 1.93477 2.10896 2.10883 2.06539 2.11767 2.09491 2.07060 1.95422 1.90541 1.94237 1.88266 1.89327 1.88366 2.03318 2.08477 2.16523 2.13634 2.07231 2.07454 2.12786 2.06346 2.09186 2.21976 1.99982 2.06360 2.20647 2.07048 2.00623 2.15838 2.07281 2.05200 2.11826 2.09419 2.07073 2.12612 2.07441 2.08265 2.13440 1.93793 2.21084 2.08285 2.08454 2.11579 2.08092 2.12588 2.07638 2.07328 2.12885 2.08106 2.07695 2.04229 2.16394 1.93810 1.94037 1.93216 1.85581 1.89796 1.89716 2.11785 2.10470 2.06063 1.42782 -0.68799 -2.75170 -0.02004 3.11716 1.37764 -2.77755 -0.74902 -1.63444 0.49355 2.52208 0.07847 -3.07156 3.08813 -0.06190 1.92436 -0.15915 -2.23655 -1.08948 3.11020 1.03280 -0.00105 3.13997 3.14027 -0.00190 1.09281 -3.08085 -0.92740 -1.03791 1.07161 -3.05812 -3.04336 -0.93384 1.21961 3.11942 -0.01836 -0.01403 3.13137 -3.12042 0.02271 0.01316 -3.12690 0.00695 -3.13725 -3.13836 0.00062 -0.00505 3.14089 3.13503 -0.00221 0.00162 -3.13737 3.13883 -0.00016 -0.00257 3.13460 -3.13956 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0.00004 -0.00001 0.00000 0.00004 -0.00003 0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00005 0.00006 -0.00011 -0.00003 0.00006 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00011 0.00004 0.00006 -0.00007 0.00007 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00005 0.00004 -0.00002 0.00003 0.00000 -0.00003 -0.00002 0.00005 0.00004 0.00004 -0.00008 -0.00008 -0.00004 -0.00005 -0.00023 -0.00022 0.00023 0.00016 0.00021 0.00021 0.00014 0.00019 -0.00047 -0.00009 -0.00045 -0.00006 0.00063 0.00076 0.00061 0.00060 0.00073 0.00059 0.00000 -0.00002 0.00011 0.00010 -0.00004 -0.00006 -0.00009 0.00003 0.00001 -0.00002 -0.00002 -0.00004 -0.00008 0.00031 0.00017 -0.00007 -0.00020 -0.00031 -0.00030 0.00006 0.00007 0.00003 -0.00008 0.00016 0.00005 -0.00001 0.00007 -0.00002 0.00006 0.00002 0.00012 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0.00017 0.00005 -0.00006 0.00003 0.00003 -0.00016 -0.00002 0.00004 0.00005 0.00009 -0.00001 -0.00004 0.00001 0.00002 -0.00001 -0.00005 0.00005 -0.00001 0.00002 0.00011 -0.00021 -0.00006 0.00016 0.00003 -0.00008 0.00005 0.00000 0.00003 -0.00004 -0.00002 0.00004 -0.00002 0.00004 -0.00008 0.00003 -0.00008 0.00005 0.00003 0.00001 0.00005 -0.00006 0.00002 0.00005 -0.00007 0.00003 0.00001 -0.00004 0.00007 -0.00004 -0.00002 0.00003 0.00008 -0.00012 0.00007 -0.00004 -0.00003 0.00006 -0.00009 0.00003 0.00001 -0.00003 0.00002 -0.00004 0.00011 0.00001 -0.00007 -0.00009 0.00008 0.00008 0.00013 -0.00022 -0.00001 0.00004 0.00004 -0.00027 -0.00009 0.00025 0.00007 0.00012 -0.00062 -0.00081 -0.00076 -0.00062 -0.00019 0.00028 0.00071 0.00193 0.00219 0.00192 0.00108 0.00134 0.00107 -0.00003 -0.00011 0.00036 0.00028 -0.00043 -0.00052 -0.00044 -0.00027 -0.00036 -0.00028 -0.00038 -0.00047 -0.00039 0.00015 -0.00004 -0.00026 -0.00045 -0.00017 0.00004 0.00023 0.00044 0.00004 0.00005 0.00023 0.00023 0.00002 0.00018 -0.00019 -0.00003 0.00021 0.00020 0.00011 0.00011 -0.00023 -0.00040 -0.00014 -0.00030 -0.00074 -0.00060 -0.00084 -0.00070 0.00004 -0.00015 -0.00010 -0.00029 -0.00107 -0.00098 -0.00090 -0.00080 0.00000 -0.00012 -0.00009 -0.00021 -0.00002 -0.00011 0.00007 -0.00002 0.00006 -0.00001 0.00017 0.00010 -0.00001 -0.00001 0.00008 0.00008 -0.00099 -0.00087 -0.00080 -0.00069 -0.00008 -0.00001 0.00000 0.00007 0.00005 0.00005 -0.00003 -0.00003 -0.00109 -0.00114 -0.00095 -0.00121 -0.00126 -0.00108 0.00008 0.00007 0.00020 0.00019 2.81105 2.65594 2.37597 2.45095 2.45056 2.77890 2.64006 2.78174 2.77689 2.91702 2.08383 2.09169 2.71024 2.71407 2.08893 2.08037 2.64844 2.06657 2.64465 2.06588 2.09481 2.08014 2.09225 2.69658 2.69867 2.75737 2.07409 2.07060 2.60393 2.07840 2.76236 2.07626 2.70688 2.70435 2.64726 2.06838 2.65053 2.07189 2.83413 2.67805 2.67337 2.06598 2.06565 2.86212 2.57459 2.08721 2.08819 2.08422 2.06966 2.07021 2.02448 2.11808 2.06245 2.09545 2.15718 2.06276 2.06325 1.99776 1.90199 1.92189 1.89693 1.88461 1.85523 2.13331 2.10755 2.04230 1.94499 1.90340 1.81279 1.91425 1.95144 1.93476 2.10893 2.10884 2.06541 2.11766 2.09487 2.07066 1.95421 1.90542 1.94247 1.88245 1.89322 1.88382 2.03321 2.08468 2.16528 2.13634 2.07234 2.07450 2.12784 2.06350 2.09184 2.21980 1.99975 2.06363 2.20640 2.07053 2.00626 2.15839 2.07286 2.05193 2.11828 2.09425 2.07066 2.12615 2.07443 2.08261 2.13447 1.93789 2.21082 2.08289 2.08462 2.11568 2.08100 2.12584 2.07635 2.07333 2.12876 2.08109 2.07696 2.04226 2.16395 1.93806 1.94048 1.93217 1.85574 1.89787 1.89724 2.11794 2.10483 2.06041 1.42782 -0.68795 -2.75166 -0.02031 3.11707 1.37790 -2.77748 -0.74890 -1.63506 0.49274 2.52132 0.07785 -3.07175 3.08841 -0.06120 1.92629 -0.15696 -2.23463 -1.08840 3.11154 1.03387 -0.00108 3.13986 3.14064 -0.00161 1.09238 -3.08137 -0.92783 -1.03818 1.07125 -3.05840 -3.04375 -0.93432 1.21922 3.11957 -0.01840 -0.01429 3.13093 -3.12059 0.02275 0.01339 -3.12645 0.00699 -3.13720 -3.13814 0.00085 -0.00503 3.14107 3.13484 -0.00225 0.00182 -3.13717 3.13894 -0.00005 -0.00281 3.13421 -3.13969 -0.00268 3.12543 -0.01340 -0.02100 3.12336 3.13898 -0.00477 -0.00546 3.13397 -0.01402 3.12928 3.12966 -0.01022 -3.14053 -0.00094 -0.00064 3.13895 3.14083 -0.00116 0.00085 -3.14114 0.00023 3.14118 -3.13938 0.00157 -0.00065 3.14118 3.14135 -0.00001 0.00280 -3.13498 3.13996 0.00218 3.14091 -0.00006 -0.00002 -3.14098 -3.14070 0.00066 0.00022 3.14158 -1.03445 1.02801 3.13878 2.10304 -2.11768 -0.00691 3.13727 0.00053 -0.00030 -3.13704 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.006638 0.001455 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.068395e-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 R48 R49 R50 1 1 2 3 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 24 25 25 26 26 26 27 27 9 21 21 6 6 7 8 12 22 9 28 29 10 11 30 31 14 32 15 33 34 35 36 14 15 16 37 38 17 39 18 40 19 20 23 41 24 42 25 23 24 43 44 26 27 45 46 47 48 49 1.4875 1.4055 1.2573 1.297 1.2968 1.4705 1.3971 1.4721 1.4696 1.5436 1.1027 1.1069 1.4342 1.4362 1.1054 1.1009 1.4015 1.0936 1.3995 1.0932 1.1085 1.1008 1.1072 1.427 1.4281 1.4591 1.0976 1.0957 1.378 1.0998 1.4618 1.0987 1.4324 1.4311 1.4009 1.0945 1.4026 1.0964 1.4997 1.4172 1.4147 1.0933 1.0931 1.5146 1.3624 1.1045 1.105 1.1029 1.0952 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 7 7 8 3 3 4 5 5 5 9 9 28 5 5 10 1 1 1 7 7 30 8 8 14 8 8 15 5 5 5 34 34 35 14 14 15 10 10 13 11 11 13 13 13 17 16 16 18 17 17 19 18 18 23 18 18 24 1 1 2 6 6 23 19 19 22 20 20 22 21 21 26 25 25 25 45 45 46 25 25 48 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 21 8 12 12 4 22 22 9 28 29 28 29 29 10 11 11 7 30 31 30 31 31 14 32 32 15 33 33 34 35 36 35 36 36 15 16 16 13 37 37 13 38 38 17 39 39 18 40 40 19 20 20 23 41 41 24 42 42 2 25 25 23 24 24 22 43 43 22 44 44 26 27 27 45 46 47 46 47 47 48 49 49 115.9903 121.3643 118.1594 120.0581 123.5963 118.1879 118.2158 114.47 108.977 110.116 108.6903 107.9704 106.294 122.2332 120.7518 117.0133 111.4487 109.0574 103.8632 109.6752 111.8041 110.8544 120.8346 120.827 118.338 121.3336 120.0297 118.6367 111.9688 109.1718 111.2895 107.8687 108.4766 107.9259 116.4929 119.4483 124.0584 122.4032 118.7344 118.8622 121.9175 118.2274 119.8546 127.183 114.5814 118.2354 126.4217 118.6298 114.9484 123.6663 118.763 117.5707 121.3674 119.9885 118.644 121.8176 118.8552 119.3272 122.2922 111.0354 126.6718 119.3388 119.4351 121.2261 119.2281 121.8042 118.9677 118.7901 121.9741 119.2359 119.0004 117.0148 123.9845 111.0452 111.175 110.7047 106.3302 108.7452 108.6991 121.3439 120.5903 118.0653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 9 9 8 8 8 12 12 12 7 7 12 12 7 7 7 8 8 8 3 3 4 4 5 5 5 28 28 28 29 29 29 5 5 11 11 5 5 10 10 8 8 32 32 8 8 33 33 15 15 16 16 14 14 16 16 14 14 15 15 13 13 39 39 16 16 40 40 17 17 20 20 17 17 19 19 18 18 41 41 18 18 42 42 1 1 2 2 6 6 24 24 6 6 23 23 21 21 21 27 27 27 21 21 26 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 9 9 9 21 21 7 7 7 7 7 7 8 8 8 8 12 12 12 12 12 12 22 22 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 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 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 24 24 24 24 26 26 26 26 26 26 27 27 27 7 30 31 2 25 9 28 29 9 28 29 10 11 10 11 34 35 36 34 35 36 23 24 23 24 1 30 31 1 30 31 1 30 31 14 32 14 32 15 33 15 33 13 37 13 37 13 38 13 38 10 37 10 37 11 38 11 38 17 39 17 39 18 40 18 40 19 20 19 20 23 41 23 41 24 42 24 42 22 43 22 43 22 44 22 44 26 27 26 27 19 43 19 43 20 44 20 44 45 46 47 45 46 47 48 49 48 81.8083 -39.419 -157.6607 -1.1481 178.6004 78.9331 -159.1419 -42.9157 -93.6465 28.2785 144.5047 4.4961 -175.9873 176.9367 -3.5467 110.2575 -9.1188 -128.1449 -62.4225 178.2012 59.1751 -0.0599 179.9068 179.9245 -0.1088 62.6136 -176.5198 -53.1361 -59.4678 61.3987 -175.2175 -174.3719 -53.5053 69.8784 178.7296 -1.0519 -0.804 179.4145 -178.7869 1.301 0.7541 -179.1581 0.3982 -179.751 -179.815 0.0358 -0.2894 179.9598 179.6239 -0.1269 0.0927 -179.7579 179.8415 -0.009 -0.1473 179.5995 -179.8833 -0.1364 179.1161 -0.7334 -1.1553 178.9953 179.8482 -0.265 -0.3072 179.5796 -0.7418 179.3512 179.3678 -0.5392 -179.9392 -0.0474 -0.0311 179.8607 179.9577 -0.0602 0.0449 -179.9729 0.0099 179.977 -179.8833 0.0838 -0.0368 179.9767 179.9811 -0.0054 0.2172 -179.5707 179.9521 0.1641 179.9653 -0.0027 -0.0009 -179.9689 -179.9521 0.0348 0.0141 180.001 -59.2072 58.9655 179.8936 120.565 -121.2624 -0.3343 179.7479 0.0263 -0.0284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 344.2356999999997 AuxInfo=1/0/N:27,26,12,16,17,14,15,19,20,10,11,23,24,7,9,25,13,18,8,22,21,5,6,2,3,4,1/E:(6,7)(8,9)(10,11)(12,13)(25,26)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:49OO1O1O1NNCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s1s7;s8;s8;s5;;s10s13;s11s13;s13;s16;s17;s18;s18;s1s2;s6;s19s22;s20s22;s21;s25;s25;s7;s7;s9;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s19;s20;s23;s24;s26;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.256226 0.000000 14.542903 16.351016 0.000000 15.036009 16.783069 2.161955 0.000000 3.144873 4.294663 12.811945 12.933831 0.000000 14.198708 15.979290 1.221699 1.221536 12.260947 0.000000 2.465085 3.111113 13.608338 13.869477 1.486573 13.137608 0.000000 3.956408 5.427948 11.393487 11.551481 1.420603 10.855747 2.486701 0.000000 1.457803 2.689126 13.670059 14.156756 2.546108 13.322869 1.533448 3.154194 0.000000 4.547549 5.842875 10.771529 11.040438 2.462070 10.297894 2.886012 1.417673 3.382676 0.000000 4.823463 6.528994 10.703648 10.768934 2.469017 10.113274 3.776125 1.415641 4.305696 2.433295 0.000000 3.054293 4.326705 13.564139 13.643440 1.488658 12.992365 2.466385 2.490082 3.162639 3.788791 2.880665 0.000000 6.378020 8.039581 8.561792 8.767056 4.252484 8.033217 5.136583 2.836306 5.473177 2.436778 2.435554 5.141353 0.000000 5.738755 7.168169 9.398270 9.702788 3.730544 8.938911 4.269686 2.436383 4.610057 1.389335 2.794660 4.922440 1.408204 0.000000 5.962190 7.736618 9.320568 9.392977 3.735913 8.725914 4.912743 2.436369 5.323276 2.795876 1.390164 4.269106 1.406460 2.417358 0.000000 7.735569 9.431582 7.103013 7.351786 5.715902 6.585361 6.559178 4.300292 6.816731 3.765617 3.786310 6.576749 1.464239 2.481550 2.512371 0.000000 8.746390 10.496317 6.399940 6.391810 6.577077 5.734804 7.587331 5.193877 7.930080 4.890415 4.393954 7.270525 2.485568 3.701116 3.018248 1.343865 0.000000 10.105133 11.870533 4.955828 4.956218 8.022086 4.267633 8.980869 6.627517 9.263705 6.212815 5.853412 8.731801 3.848155 4.930315 4.470820 2.477843 1.467341 0.000000 10.460067 12.282764 4.129142 4.723870 8.709670 3.760452 9.533796 7.290258 9.613531 6.745417 6.613528 9.453931 4.477099 5.409728 5.245704 3.045507 2.506191 1.408714 0.000000 11.218145 12.922054 4.723356 4.128669 8.910039 3.759880 9.947874 7.564855 10.376157 7.217245 6.732568 9.582261 4.903591 5.983098 5.390035 3.649467 2.483009 1.410280 2.435147 0.000000 1.380710 1.210409 15.894689 16.358522 4.020102 15.537152 3.125324 5.076413 2.427257 5.667724 5.999104 3.780381 7.647349 6.938694 7.213442 9.032794 10.042813 11.420027 11.807707 12.501003 0.000000 12.772326 14.550324 2.311002 2.311205 10.794779 1.473650 11.693427 9.391786 11.904892 8.868142 8.641393 11.520527 6.576237 7.522880 7.254867 5.137760 4.261173 2.793984 2.413702 2.413406 14.105425 0.000000 11.824516 13.643614 2.738378 3.575485 10.093753 2.486861 10.902118 8.674100 10.967377 8.091765 7.994212 10.842020 5.851717 6.736106 6.619398 4.404145 3.780483 2.431129 1.392166 2.808842 13.174898 1.404471 0.000000 12.501742 14.222712 3.576400 2.739159 10.266478 2.487686 11.265854 8.905728 11.642916 8.488905 8.092519 10.953617 6.184128 7.204709 6.734066 4.841891 3.764343 2.431616 2.809343 1.390945 13.801011 1.405672 2.445265 0.000000 2.364478 2.439670 16.720384 17.199237 5.042010 16.373096 4.433512 6.076622 3.728292 6.843530 6.764694 4.401760 8.597090 8.058044 7.995379 9.964285 10.886524 12.263011 12.639721 13.344541 1.494903 14.943820 14.003678 14.644712 0.000000 2.683876 3.689686 16.121757 16.586232 5.020697 15.769000 4.821414 5.880581 4.129401 6.821393 6.269063 4.101810 8.216827 7.913574 7.450167 9.533385 10.336031 11.693596 12.071985 12.762443 2.543843 14.348934 13.423480 14.049699 1.489493 0.000000 3.576816 2.907772 18.021935 18.520152 6.230171 17.687790 5.496087 7.332907 4.827586 8.050601 8.068867 5.602550 9.893045 9.295203 9.314515 11.265033 12.206448 13.583158 13.948225 14.665541 2.432345 16.260909 15.309022 15.967050 1.335585 2.503241 0.000000 2.634189 2.546158 14.662756 14.856409 2.123110 14.158765 1.117430 3.401968 2.179605 3.929910 4.583723 2.619835 6.147352 5.318908 5.816460 7.585534 8.559857 9.974210 10.585341 10.884510 2.787613 12.707756 11.956859 12.221935 4.057017 4.647654 4.963954 0.000000 3.405527 3.722342 13.340334 13.589961 2.124353 12.870804 1.116367 2.731556 2.178710 2.615315 4.134741 3.402645 5.028460 3.948641 5.078025 6.375049 7.467249 8.805156 9.348988 9.744064 3.989760 11.450618 10.682920 11.029758 5.393308 5.888746 6.369776 1.775390 0.000000 2.093056 2.497848 14.159125 14.728199 3.481378 13.865363 2.194554 4.047148 1.105280 3.973270 5.283230 4.197488 6.171096 5.142498 6.207263 7.443079 8.634522 9.911652 10.179072 11.050313 2.609859 12.476992 11.499119 12.278501 4.007752 4.699893 4.894174 2.628707 2.427612 0.000000 1.992390 3.709960 12.735602 13.306670 2.730205 12.433210 2.218642 2.834576 1.106564 2.952212 3.820978 3.387517 4.745050 3.976764 4.658314 6.015741 7.143959 8.433738 8.695345 9.610157 3.246555 11.029581 10.039189 10.843104 4.332772 4.427154 5.516140 3.109423 2.726452 1.819113 0.000000 4.399890 5.348531 11.458266 11.783345 2.701959 11.026871 2.551657 2.180020 3.042708 1.087828 3.426579 4.149714 3.414094 2.141758 3.883446 4.622796 5.811904 7.063488 7.520857 8.064976 5.373808 9.629300 8.827429 9.295205 6.690389 6.901500 7.803923 3.555788 1.936012 3.365792 2.836262 0.000000 4.885608 6.607128 11.346189 11.331200 2.712319 10.721230 4.130507 2.177234 4.673227 3.426788 1.088837 2.529943 3.414486 3.883410 2.144327 4.655097 5.059660 6.496810 7.310131 7.285344 5.972038 9.257860 8.668874 8.647388 6.535437 5.881757 7.827602 4.748758 4.693804 5.732992 4.295818 4.338876 0.000000 2.407696 4.065669 13.717241 13.939296 2.170950 13.221893 2.787464 2.956471 2.911497 4.174421 3.261104 1.104487 5.446363 5.257023 4.573511 6.844088 7.575645 9.006943 9.601843 9.956560 3.253905 11.762042 10.987656 11.299493 3.666955 3.157913 4.944903 3.003096 3.845346 3.972542 3.017711 4.526616 2.885375 0.000000 3.292515 3.992973 14.577512 14.593471 2.119400 13.976342 2.685437 3.381968 3.545180 4.576577 3.886326 1.103478 6.112080 5.797142 5.273588 7.557300 8.242398 9.709029 10.477138 10.502618 3.609756 12.502769 11.862766 11.884310 4.174569 4.089189 5.218473 2.357212 3.603029 4.441490 4.054707 4.760019 3.497359 1.790404 0.000000 4.066315 5.416183 13.160561 13.117016 2.142009 12.526961 3.423878 2.687506 4.162650 4.095365 2.539391 1.103221 4.953869 5.020453 3.867059 6.318059 6.825549 8.280835 9.102459 9.032506 4.829128 11.058752 10.471986 10.410277 5.299508 4.781663 6.495436 3.628591 4.229805 5.223163 4.214203 4.672429 1.849488 1.797515 1.774360 0.000000 6.396458 7.680084 9.078154 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14.885350 2.375366 2.375543 10.966675 1.469553 11.906240 9.576908 12.244813 9.039574 8.789037 11.658945 6.693399 7.680398 7.390460 5.262840 4.299325 2.838506 2.430957 2.424843 14.279001 0.000000 12.107058 14.018648 2.778098 3.656106 10.227648 2.491732 11.042292 8.831011 11.330889 8.126719 8.220953 11.062765 5.932759 6.733735 6.850487 4.473858 3.828057 2.470495 1.400880 2.824904 13.471841 1.417155 0.000000 12.506190 14.497307 3.654546 2.779320 10.468355 2.490825 11.536704 9.109618 11.943329 8.776910 8.154909 11.004309 6.325046 7.495194 6.766849 5.003340 3.791657 2.476240 2.834605 1.402619 13.839104 1.414670 2.467442 0.000000 2.395315 2.466236 16.974784 17.126013 4.929787 16.412740 4.505874 6.027032 3.771790 6.786006 6.766585 4.547487 8.606410 8.016570 8.000118 9.970333 10.848809 12.235456 12.902571 13.109449 1.499696 14.979775 14.261746 14.453126 0.000000 2.738512 3.788590 16.325657 16.370517 5.089188 15.716814 5.022879 5.948017 4.221817 6.764131 6.437699 4.621532 8.237155 7.836325 7.558606 9.520591 10.277112 11.623478 12.349839 12.407440 2.597218 14.306529 13.672086 13.727117 1.514595 0.000000 3.641245 2.876802 18.318545 18.452955 6.026860 17.749030 5.508717 7.221295 4.888038 8.004119 7.968296 5.528857 9.888713 9.278636 9.247587 11.273808 12.150626 13.550989 14.231597 14.411154 2.441612 16.310829 15.597222 15.764937 1.362433 2.541087 0.000000 2.737996 2.693424 14.817729 15.135621 2.105496 14.327436 1.102716 3.371918 2.165559 3.958772 4.556975 2.599608 6.189609 5.354186 5.808010 7.620940 8.676957 10.084908 10.646244 11.110351 2.931672 12.875781 12.042220 12.460090 4.221849 4.998807 5.011975 0.000000 3.439030 3.942372 13.457996 13.961677 2.123021 13.068203 1.106860 2.708352 2.159201 2.663233 4.111036 3.382750 5.079772 4.002345 5.076014 6.418304 7.608088 8.937614 9.328975 10.086280 4.114969 11.645439 10.703789 11.377410 5.502779 6.067755 6.457051 1.768053 0.000000 2.123305 2.459491 14.745632 15.332809 3.468608 14.409987 2.180291 4.231009 1.105410 4.178426 5.568369 4.363326 6.553274 5.440355 6.560865 7.845291 9.051074 10.348564 10.670071 11.517669 2.592539 13.007612 12.021837 12.788192 4.021075 4.734282 4.947072 2.506520 2.446162 0.000000 2.051691 3.758478 13.185268 13.700453 2.785101 12.807091 2.203888 3.060500 1.100899 2.943947 4.258136 3.843066 5.053305 4.062186 5.089605 6.307408 7.465126 8.750240 9.116409 9.891306 3.292392 11.403347 10.465778 11.154952 4.421586 4.551885 5.645582 3.095314 2.583676 1.816690 0.000000 4.256840 5.525088 11.525130 12.144612 2.750547 11.195174 2.607315 2.204614 2.971979 1.093585 3.453740 4.213762 3.450779 2.148289 3.909670 4.640764 5.933142 7.170769 7.428492 8.414629 5.369847 9.796207 8.786300 9.643358 6.617860 6.783247 7.781565 3.636917 2.066406 3.462379 2.521207 0.000000 5.061340 6.694562 11.632937 11.401384 2.709715 10.851386 4.174851 2.197581 4.953094 3.447987 1.093225 2.509420 3.448218 3.898915 2.149462 4.697539 5.142486 6.586429 7.612348 7.221247 6.045755 9.391769 8.953259 8.623785 6.566149 6.173575 7.699346 4.712589 4.660875 6.006697 4.815267 4.376931 0.000000 3.247572 4.716932 13.720478 13.592367 2.148690 12.998693 3.212653 2.838719 3.699609 4.181435 2.912774 1.108514 5.254412 5.181394 4.234928 6.634784 7.276001 8.723438 9.637261 9.435066 3.947099 11.537438 11.004574 10.829451 4.272980 4.000561 5.343439 3.414908 4.156647 4.721941 3.941696 4.678607 2.385627 0.000000 3.120819 3.656441 14.866454 14.858535 2.107863 14.205611 2.547293 3.387357 3.396861 4.586706 3.952985 1.100759 6.200984 5.830811 5.351891 7.648785 8.436963 9.897661 10.718256 10.701478 3.313866 12.736072 12.110454 12.098201 3.932376 4.304834 4.736619 2.170050 3.487127 4.155214 4.084871 4.768161 3.595349 1.785856 0.000000 4.429030 5.355161 13.649876 13.491026 2.139265 12.912117 3.315465 2.805833 4.429622 4.182053 2.812462 1.107161 5.190850 5.157820 4.137693 6.567191 7.182102 8.633019 9.571855 9.322460 4.959781 11.449741 10.937360 10.720945 5.536885 5.589486 6.424313 3.319052 3.968157 5.329910 4.803288 4.714346 2.237850 1.797919 1.785409 0.000000 6.334390 7.900916 9.115159 9.873703 4.631845 8.857763 4.958929 3.451289 5.227884 2.155885 3.903486 5.925175 2.180105 1.097560 3.426735 2.691956 4.069671 5.063345 5.089130 6.423392 7.596585 7.502493 6.407698 7.522030 8.697161 8.566453 9.952679 5.995732 4.459009 5.763232 4.479472 2.448245 4.996464 6.185911 6.737639 6.177718 0.000000 6.895965 8.750899 9.259684 8.960007 4.608615 8.431998 5.928618 3.450445 6.551390 3.912090 2.147020 4.870552 2.190413 3.431305 1.095711 2.802649 2.820653 4.214695 5.363545 4.779702 8.083179 6.980483 6.643816 6.182184 8.655586 8.093429 9.885823 6.697358 6.101160 7.558709 6.065491 5.005272 2.441670 4.708866 5.969526 4.589434 4.347999 0.000000 8.167258 9.956852 6.874565 7.520511 6.268360 6.528653 6.957935 4.894715 7.276660 4.030143 4.633948 7.290786 2.161908 2.629429 3.485018 1.099842 2.131298 2.773957 2.758018 4.184468 9.497818 5.152527 4.118166 5.193832 10.420947 10.036417 11.728211 7.974206 6.597745 7.950817 6.469712 4.671921 5.592404 7.368374 8.269286 7.322882 2.356353 3.876207 0.000000 8.724887 10.653741 7.152697 6.803213 6.540068 6.281160 7.725393 5.235899 8.245657 5.216125 4.154862 6.983438 2.793286 4.200138 2.796392 2.134660 1.098703 2.167690 3.490472 2.626591 9.996861 4.839467 4.638168 4.028268 10.609531 9.979054 11.885287 8.588286 7.713864 9.179304 7.592159 6.232832 4.599881 6.829088 8.079670 6.710266 4.707018 2.161340 3.101146 0.000000 10.201033 12.032670 4.819542 5.766584 8.381004 4.641650 9.066842 7.000171 9.326386 6.138182 6.617880 9.360245 4.179982 4.737020 5.344081 2.798594 2.802757 2.194798 1.094530 3.448551 11.553504 3.417550 2.151857 3.929048 12.439384 11.969741 13.764354 10.086928 8.670846 9.960264 8.465398 6.712177 7.493188 9.383306 10.360664 9.338915 4.295970 5.439744 2.118941 3.877173 0.000000 10.994804 12.972094 5.770772 4.837630 8.864459 4.650300 10.071232 7.578352 10.566981 7.531545 6.443534 9.210945 5.069004 6.424422 5.122764 4.060705 2.682867 2.182754 3.442971 1.096396 12.272328 3.419113 3.921296 2.162376 12.799608 12.056755 14.073831 10.921959 10.048839 11.500816 9.875690 8.518491 6.747475 8.989415 10.309077 8.857302 6.752279 4.341732 4.689902 2.347317 4.358341 0.000000 12.647990 14.518133 2.427976 3.974481 10.860792 2.686359 11.568762 9.472520 11.801230 8.640050 8.987358 11.787552 6.609105 7.238800 7.650666 5.171517 4.731547 3.470560 2.184482 3.917728 14.014775 2.168931 1.093259 3.446013 14.857524 14.308916 16.194860 12.586927 11.160136 12.418747 10.910524 9.195938 9.784466 11.764217 12.809774 11.711514 6.761483 7.547254 4.616494 5.622965 2.501927 5.014108 0.000000 13.307861 15.316541 3.978562 2.434896 11.251624 2.690558 12.382310 9.920447 12.813277 9.688345 8.876624 11.686382 7.215600 8.447205 7.514571 5.959234 4.676450 3.475471 3.927333 2.187678 14.624926 2.169478 3.448173 1.093088 15.174137 14.396673 16.472821 13.277117 12.269989 13.692511 12.045593 10.592813 9.245786 11.470719 12.784659 11.350030 8.538573 6.819704 6.233705 4.722631 5.021633 2.518622 4.331380 0.000000 2.692842 4.095970 15.850596 15.991438 5.263508 15.298303 5.131147 5.944823 4.069920 6.569792 6.482389 5.066707 8.006248 7.552832 7.477552 9.216626 10.010063 11.300933 11.939175 12.132702 2.891241 13.914249 13.233600 13.412348 2.171480 1.104480 3.266023 5.303275 6.093859 4.545328 4.175507 6.543107 6.371191 4.425437 4.905287 6.091515 8.190872 8.053520 9.652116 9.799807 11.520251 11.856930 13.819331 14.114343 0.000000 2.694460 4.097366 15.578442 15.529365 4.406046 14.916742 4.633399 5.199407 4.084565 6.158605 5.526741 3.784690 7.452120 7.186342 6.657550 8.741053 9.424879 10.789888 11.594522 11.517836 2.891817 13.496324 12.921016 12.854388 2.173532 1.105040 3.271629 4.678812 5.713163 4.814358 4.356460 6.332694 5.170175 3.026652 3.625083 4.688838 8.005366 7.125880 9.339117 9.057866 11.276387 11.116621 13.609311 13.493612 1.768426 0.000000 3.832649 4.619807 17.128243 17.087494 6.087030 16.483421 6.080577 6.941203 5.318688 7.812470 7.315877 5.467690 9.169605 8.850667 8.418906 10.424867 11.105265 12.435489 13.209090 13.146561 3.523723 15.086500 14.510992 14.456204 2.166015 1.102917 2.667898 5.985168 7.139206 5.791321 5.645742 7.871017 6.950057 4.776312 5.110640 6.353152 9.602031 8.865545 10.980584 10.747004 12.876569 12.743838 15.173718 15.077213 1.794222 1.794160 0.000000 4.539239 3.971992 18.991042 19.043797 6.892888 18.384811 6.501678 8.049283 5.873318 8.895267 8.675796 6.260694 10.651648 10.129338 9.938169 12.015608 12.823027 14.214427 14.943954 15.010352 3.462487 16.954658 16.295536 16.359360 2.146632 2.797163 1.095200 6.024330 7.485028 5.987273 6.557916 8.739223 8.319121 5.945833 5.502130 7.104273 10.835665 10.498732 12.514368 12.501415 14.522909 14.625293 16.921861 17.024983 3.565641 3.573626 2.464686 0.000000 4.006507 2.547087 18.805459 19.010130 6.245095 18.269415 5.534408 7.517758 5.018433 8.234951 8.385277 5.836555 10.279261 9.567973 9.696172 11.690124 12.631790 14.043495 14.680445 14.955170 2.630646 16.823543 16.059859 16.315694 2.139031 3.533977 1.095503 4.887160 6.378736 4.883672 5.901845 7.904484 8.166251 5.850320 4.930032 6.693753 10.196121 10.395711 12.097818 12.407256 14.164492 14.647838 16.627250 17.054181 4.182219 4.188835 3.759823 1.878441 0.000000 0.7003523 0.0395739 0.0391599 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= 277 278 278 278 278 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 21321 NPrTT= 109444 LenC2= 14599 LenP2D= 44846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.95D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 277 278 279 279 279 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1221.54736623449 -1221.68505912243 -0.137692887941 -1210.35851950710 11.326539615333 -1221.81709912276 -11.458579615658 -1221.00643572062 0.810663402137 -1222.07340510325 -1.066969382626 -1222.10441984353 -0.031014740283 -1222.12310239666 -0.018682553135 -1222.12441362527 -0.001311228609 -1222.12449521944 -0.000081594172 -1222.12455537256 -0.000060153120 -1222.12456815678 -0.000012784216 -1222.12462559304 -0.000057436258 -1222.12463050471 -0.000004911672 -1222.12462794307 0.000002561640 -1222.12463250443 -0.000004561355 -1222.12463286197 -0.000000357545 -1222.12463293027 -0.000000068295 -1222.12463293174 -0.000000001474 -1222.12463293200 -0.000000000258 -1222.12463293204 -0.000000000041 -1222.12463293 21 1.217652362374e+03 -7.131619384969e+03 2.550725450080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 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. -3.54272407e+00 -1.82142522e-01 -7.61959494e-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 47 48 49 8 8 8 8 7 7 6 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 0.007255969 0.009666354 -0.019083816 -0.031087043 -0.024940227 0.059085462 0.022426100 0.092310607 0.020606785 0.061478385 -0.074110600 -0.014198632 -0.006945241 0.015532333 -0.009241696 -0.068919264 -0.014817066 -0.005496823 0.002334999 -0.017544767 0.010909356 -0.014924932 -0.011821499 0.003280562 0.006586838 0.006502980 0.003305316 -0.004110538 0.000714585 0.004476235 -0.001584826 -0.002202387 -0.006271596 0.002617292 -0.009414721 0.000417709 0.013797977 0.004956921 0.003266058 0.000237923 0.004783307 0.004695926 0.001594256 -0.002889071 -0.007015040 -0.023068296 0.007259311 0.009478425 0.022221680 -0.004047577 -0.012096561 -0.013412935 -0.004387584 -0.003044192 -0.001759751 0.005442938 0.004168711 0.000406173 -0.003810974 -0.004093455 0.011206671 0.018989125 -0.044640147 -0.008880462 -0.002504362 -0.000592882 0.007786594 0.012239195 0.004004203 0.013469688 -0.007718277 -0.001347818 0.016957526 -0.002683757 0.003846266 0.007317348 0.008023022 -0.013416918 -0.025698975 0.001256362 0.005612128 0.007425188 0.005121662 -0.000094871 -0.004526966 0.002308676 -0.006158116 0.001207109 -0.001762241 0.001654482 0.001872442 -0.004528510 0.007040053 -0.000520161 0.000846795 0.002990539 0.001339151 0.000643952 -0.002235297 0.001490362 0.001686621 -0.000822978 -0.000987285 0.000347033 0.001037349 -0.003258693 -0.000773427 0.002079970 0.002074279 0.001203966 0.003003317 0.001197482 0.000798156 -0.002780057 0.004201795 -0.000932742 0.002537893 -0.003374434 -0.004957754 0.000989401 -0.002318262 0.001968155 -0.000702519 -0.001471312 -0.002822109 -0.000611955 0.000898695 -0.001479521 -0.000668444 0.000072860 0.001728870 0.000546170 -0.000187661 -0.001006388 0.000337306 0.002323683 -0.004050293 -0.001271237 -0.004375877 0.000241227 -0.001589780 -0.001828041 0.003105653 -0.010498575 0.001442489 -0.002471947 0.008603784 0.092310607 0.016054119 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1222.16218678669 -1222.16224351634 -0.000056729644 -1222.16224363473 -0.000000118394 -1222.16224369383 -0.000000059096 -1222.16224384554 -0.000000151717 -1222.16224389167 -0.000000046128 -1222.16224389645 -0.000000004776 -1222.16224389667 -0.000000000219 -1222.16224389667 -0.000000000008 -1222.16224389667 0.000000000008 -1222.16224390 10 1.216249201934e+03 -7.068858092300e+03 2.520214425412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 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 V V V V V V V V V V V V V V V V V V V -18.823370 -18.778746 -18.778708 -18.774591 -14.189828 -14.047496 -10.043748 -9.975221 -9.967978 -9.960965 -9.960261 -9.948161 -9.946420 -9.938535 -9.926567 -9.926440 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0.108356 0.109634 0.115383 0.117740 0.123250 0.128961 0.132376 0.142628 0.143622 0.150205 0.155252 0.155946 0.161285 0.163219 0.164408 0.173192 0.178232 0.183903 0.185035 0.193307 0.194825 0.199797 0.204471 0.213934 0.215257 0.223329 0.226266 0.234732 0.241238 0.244145 0.248284 0.255230 0.261171 0.268961 0.269972 0.271360 0.277107 0.278741 0.284502 0.291132 0.293528 0.299432 0.303487 0.305295 0.308030 0.314637 0.320651 0.321881 0.326203 0.331269 0.334085 0.335655 0.342630 0.348159 0.349126 0.354867 0.358368 0.360985 0.365920 0.369931 0.374579 0.377216 0.381157 0.396338 0.397135 0.398364 0.400359 0.402878 0.410691 0.419497 0.420352 0.422988 0.432622 0.437990 0.439802 0.440558 0.452764 0.465792 0.467040 0.473063 0.477286 0.485892 0.489478 0.495532 0.512745 0.518134 0.529590 0.542805 0.544305 0.547272 0.552387 0.567048 0.572930 0.574003 0.581252 0.588338 0.608806 0.614082 0.630753 0.642441 0.649565 0.664210 0.674629 0.690848 0.692125 0.693903 0.715411 0.718079 0.725717 0.748371 0.749699 0.759991 0.767434 0.799392 0.819548 0.829107 0.836707 0.851810 0.857246 0.866693 0.885467 0.893322 0.896331 0.902468 0.905323 0.917216 0.931107 0.942278 0.945600 0.951746 0.974660 0.982167 1.000129 1.025310 1.030794 1.039358 1.040240 1.046554 1.054133 1.059562 1.083819 1.092521 1.102608 1.107728 1.120323 1.140462 1.147102 1.148867 1.175386 1.193791 1.198541 1.207496 1.213680 1.243958 1.254544 1.271100 1.325919 1.341266 1.344074 1.354337 1.385626 1.401670 1.445234 1.476286 1.497642 1.556405 1.561660 1.669321 1.751776 1.755598 22.249901 22.300196 22.387076 22.480774 22.499644 22.528916 22.534695 22.541255 22.558831 22.561161 22.591781 22.597247 22.609627 22.613775 22.670140 22.694319 22.721607 22.744861 22.751649 22.769117 22.796589 31.364792 31.536161 41.468823 41.501310 41.542968 41.572143 29.115501 29.116889 29.117318 29.117011 22.046966 22.046976 15.956771 15.958238 15.956919 15.957622 15.954510 15.956231 15.957421 15.955016 15.953906 15.954140 15.955425 15.954743 15.953387 15.954273 15.954427 15.954135 15.954434 15.954223 15.954105 15.953809 15.956011 2.485231 2.472894 2.796661 2.814008 1.841168 1.560994 1.516553 1.568714 1.672015 1.631689 1.607472 1.627003 1.618117 1.689619 1.633423 1.483237 1.729621 1.788821 1.570563 1.474630 1.460680 1.697967 1.570042 1.318854 1.381337 1.676894 1.678716 1.429004 1.392598 1.438207 1.245397 1.688135 1.523967 1.633288 1.904763 1.697657 1.426741 1.212144 1.462935 1.655146 1.230077 1.334148 1.353480 1.424166 1.163969 1.249231 1.359957 1.256018 1.362962 1.173943 1.319596 1.363101 1.179304 1.192106 1.517363 1.705084 1.721204 1.413714 1.248317 1.992358 1.463760 1.352247 1.871458 2.403469 1.722915 1.150160 2.377387 1.411332 2.579305 1.535160 2.226258 1.789934 1.731260 1.405180 1.379142 1.710763 1.913711 1.641797 1.996052 1.378992 1.299283 1.972493 1.349893 1.272125 1.276119 1.347518 1.308462 1.630893 1.269103 1.586258 1.996138 1.809789 1.440162 1.331222 1.227251 1.306097 1.476338 1.353278 1.329367 1.292754 1.394078 1.325122 1.610786 1.072432 1.698016 1.198843 1.579041 1.593170 1.562696 1.412402 1.494594 1.858096 1.471300 1.699244 1.674807 1.528331 1.637099 1.843239 1.542915 1.449333 1.334190 1.557159 1.733769 1.321407 1.566899 1.228629 1.540696 1.570059 1.707330 1.529214 1.714474 1.733147 1.681600 1.459533 1.559804 1.732516 1.614247 1.889330 1.504904 1.737618 1.765042 1.826291 1.420466 1.743169 1.502176 1.932525 1.590605 1.559911 1.718008 1.962525 2.217839 1.914896 1.801708 1.728660 1.993613 1.849018 1.610355 1.652842 1.947933 2.008044 2.104553 2.158252 2.359062 2.235953 1.804467 2.213958 2.520206 1.630194 2.001213 2.057353 2.130691 1.701247 2.159624 1.786979 1.812009 1.895130 2.360590 2.458680 2.528497 2.345913 2.016122 2.153121 2.584865 2.240324 2.845807 2.541352 2.773893 2.737920 3.068816 2.182228 2.067325 2.222036 2.545433 2.489576 2.361116 2.449820 2.285772 2.346340 2.619138 2.405381 2.323610 2.225068 2.419668 2.772943 2.450237 2.541045 2.524432 2.625508 2.653250 2.676521 2.695881 2.744657 2.792917 2.804735 2.861338 2.827058 3.084017 2.927998 2.827512 2.881965 2.827449 2.776822 2.829815 3.002602 2.957724 3.015802 2.777578 2.881048 2.945183 2.858389 2.796464 2.757550 2.855804 2.676072 2.788622 2.767954 2.726793 2.686342 2.642844 2.742165 2.760680 2.720938 2.754532 2.764184 2.850907 2.854420 2.779998 2.991650 2.854169 2.758165 3.473027 3.243306 2.920979 2.974548 3.095824 4.867064 3.970583 5.054103 5.362924 5.359288 57.411853 57.409488 57.407741 57.407886 57.409508 57.392426 57.390692 57.414482 57.406451 57.406795 57.390299 57.393549 57.395088 57.396815 57.391492 57.397301 57.399887 57.400679 57.391944 57.384869 57.384090 80.066590 80.069860 105.852026 105.848717 105.840160 105.838929 1.216249201934D+03 PT10802.800S 2017-10-24T12:13:31.000+02:00 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 47 48 49 O O O O N N C 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 -0.269481 -0.205509 -0.195537 -0.195391 -0.146429 0.037350 -0.466943 0.472057 -0.307822 -0.361208 -0.397293 -0.653573 0.488986 -0.436277 -0.425244 -0.321158 -0.335816 0.446809 -0.383389 -0.377642 0.140566 0.331084 -0.374616 -0.372055 0.383099 -0.793151 -0.659478 0.273742 0.227328 0.235981 0.252206 0.225322 0.217067 0.262097 0.228728 0.224050 0.237725 0.236637 0.239478 0.237004 0.258034 0.251877 0.280312 0.280770 0.256257 0.232657 0.228153 0.237091 0.255546 0.00000 -14.04750 -10.04375 -9.97522 -9.96798 -9.96097 -9.96026 -9.94816 -9.94642 -9.93854 -9.92657 -9.92644 -9.92470 -9.92288 -9.92263 -9.92233 -9.92194 -9.92081 -9.92064 -9.91803 -9.91768 -9.91544 -9.90969 -1.08579 -1.02282 -0.94495 -0.93020 -0.89174 -0.80659 -0.78979 -0.75909 -0.75052 -0.72643 -0.71530 -0.69606 -0.69134 -0.68201 -0.65260 -0.64308 -0.63527 -0.60737 -0.57838 -0.57055 -0.56181 -0.55077 -0.53170 -0.51414 -0.51094 -0.48333 -0.47945 -0.46755 -0.45774 -0.45090 -0.44810 -0.44795 -0.43969 -0.43229 -0.42838 -0.42000 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13241 0.85926 0.94961 0.91085 1.03213 1.24543 1.13499 0.20132 0.46227 0.33783 1.13253 0.85916 0.97498 0.85638 1.24138 1.02888 1.10691 0.40647 0.36822 0.27235 1.13275 0.85885 0.98935 0.93083 1.30215 0.99622 0.98921 0.42527 0.32277 0.28114 1.13275 0.85885 0.98930 0.93120 1.20852 1.07629 1.00275 0.37481 0.36561 0.28825 1.15909 0.83118 0.80918 0.71571 0.94733 1.13415 1.00994 0.05091 0.33120 0.13804 1.15966 0.83048 0.89325 0.64592 1.00265 0.96003 0.94717 0.17578 0.23795 0.12483 1.17429 0.81422 0.73331 0.64149 0.89600 0.88183 0.86945 0.19420 0.10860 0.15322 1.17441 0.81406 0.76672 0.33290 0.83490 0.82582 0.90470 -0.08747 0.09113 -0.07524 1.17443 0.81411 0.74917 0.61534 0.89562 0.91827 0.76744 0.15666 0.10911 0.10051 1.17430 0.81407 0.74356 0.54069 0.92384 0.83600 0.87953 0.08011 0.22429 0.14427 1.17431 0.81403 0.74475 0.55371 0.91692 0.83348 0.88489 0.03769 0.24485 0.16377 1.17425 0.81436 0.73414 0.71177 0.92630 0.91030 0.85243 0.20938 0.17931 0.13848 1.17432 0.81395 0.75266 0.41436 0.90547 0.82986 0.88269 -0.12786 0.04759 -0.23389 1.17440 0.81395 0.75102 0.58093 0.92261 0.79981 0.88187 0.12547 0.22705 0.16394 1.17438 0.81394 0.74993 0.58063 0.92480 0.79776 0.88658 0.12638 0.20056 0.15650 1.17440 0.81388 0.75368 0.56075 0.91634 0.79741 0.88750 0.02564 0.22036 0.17223 1.17433 0.81394 0.74607 0.55971 0.90313 0.82701 0.89386 0.01998 0.23150 0.18190 1.17442 0.81388 0.76200 0.42752 0.91817 0.79676 0.86861 -0.12748 0.02614 -0.20873 1.17435 0.81401 0.74857 0.57253 0.92137 0.81417 0.88302 0.09922 0.19257 0.15859 1.17438 0.81402 0.75022 0.57010 0.91689 0.81609 0.88048 0.08408 0.22670 0.16520 1.17465 0.81389 0.80717 0.27137 0.79075 0.74227 0.90707 0.09064 0.16029 0.07514 1.17437 0.81401 0.76615 0.36674 0.77753 0.87650 0.92459 -0.06743 0.09320 -0.09120 1.17438 0.81400 0.75360 0.56646 0.92333 0.80758 0.88258 0.09977 0.20178 0.15420 1.17438 0.81400 0.75314 0.57503 0.93847 0.79479 0.88117 0.12203 0.17748 0.14930 1.17446 0.81405 0.76408 0.36052 0.92448 0.78198 0.85929 -0.07543 0.17636 -0.12345 1.17419 0.81430 0.72472 0.72589 0.92150 0.92477 0.88464 0.19612 0.22013 0.16471 1.17447 0.81416 0.75902 0.64115 0.92684 0.72802 0.94291 0.11847 0.24035 0.27987 0.51156 0.21680 0.51222 0.25489 0.50788 0.25340 0.51426 0.23161 0.51840 0.25772 0.51769 0.24182 0.51018 0.25255 0.51303 0.25501 0.51115 0.25296 0.51611 0.25721 0.51779 0.25924 0.51836 0.26329 0.51796 0.26038 0.51714 0.25375 0.51513 0.24987 0.50733 0.21079 0.50738 0.20968 0.50589 0.24797 0.50694 0.25813 0.50990 0.27157 0.51239 0.25465 0.50717 0.23629 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 47 48 49 O O O O N N C 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 -0.266083 -0.247265 -0.228542 -0.228323 -0.126747 0.022287 -0.466625 0.418059 -0.300650 -0.360654 -0.368405 -0.650730 0.540856 -0.441051 -0.411457 -0.322195 -0.351431 0.548727 -0.378412 -0.398141 0.166752 0.365525 -0.377684 -0.379786 0.343664 -0.750976 -0.625247 0.271636 0.232894 0.238712 0.254133 0.223884 0.240491 0.237273 0.231953 0.235886 0.226679 0.222961 0.218348 0.221658 0.229110 0.234998 0.281876 0.282948 0.246141 0.234929 0.218528 0.232953 0.256544 0.00000 -4.76862016e+00 -5.28829486e-01 -4.93841055e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.1206 -1.3442 -1.2552 12.2594 -250.2077 -157.4337 -146.8768 -7.5858 15.0345 7.6061 -65.3683 27.4057 37.9626 -7.5858 15.0345 7.6061 -1138.4004 45.2262 15.7979 -4.4264 -71.2020 -125.2659 -11.6227 19.9983 -5.6175 14.5662 -42053.2729 -968.2248 -1281.8390 -935.8569 1381.5400 77.1486 7.3069 -89.4015 9.3463 -5402.4257 -5246.6775 -366.8504 -91.3417 -66.3202 -49.1755 0 -1222.1622439 4.331E-9 1.731E-5 -48.5997314,20.3754645,28.2242669,-5.6398263,11.1777816,5.6549513 C01 [X(C21H22N2O4)] -4.7686202 -0.5288295 -0.4938411 @ -0.000000342 -0.000021891 -0.000010941 0.000018827 0.000014261 -0.000046474 -0.000010024 0.000016640 -0.000004845 -0.000011915 0.000014702 -0.000013015 -0.000042607 -0.000017752 -0.000042757 -0.000019209 -0.000056645 0.000028407 0.000005160 0.000001595 0.000010835 0.000010824 -0.000010543 0.000013194 0.000029238 0.000013109 0.000005412 -0.000012645 -0.000004267 0.000001629 0.000011556 -0.000002560 -0.000010493 0.000029372 -0.000006349 0.000055414 -0.000017554 -0.000016953 -0.000014256 -0.000001565 0.000000271 0.000003308 0.000002749 0.000005688 0.000006453 0.000032971 -0.000001243 -0.000007894 -0.000013239 0.000003476 0.000007602 -0.000017351 -0.000002137 0.000013845 0.000002227 -0.000005510 -0.000011085 0.000021924 0.000001388 -0.000005599 -0.000016917 -0.000009226 0.000081456 0.000061664 0.000022974 -0.000001396 -0.000014354 -0.000009280 -0.000012434 -0.000022779 0.000002710 0.000005725 -0.000017844 0.000009047 -0.000048026 -0.000012936 -0.000020361 0.000013035 0.000053864 0.000008620 0.000015657 -0.000002255 -0.000001176 -0.000007566 0.000013006 -0.000008763 0.000004064 -0.000002968 0.000001933 -0.000000315 -0.000006504 0.000001090 0.000006288 -0.000004103 0.000005046 -0.000003913 0.000000171 0.000014149 0.000001303 -0.000006784 0.000003984 -0.000012922 -0.000007916 0.000018575 -0.000008828 -0.000002050 0.000003707 -0.000004666 0.000003505 -0.000002616 -0.000001075 0.000001149 0.000006711 -0.000003635 -0.000006508 0.000000984 -0.000000366 -0.000000064 0.000000833 -0.000003613 0.000004586 0.000001914 0.000006279 0.000002571 -0.000002665 -0.000001480 0.000001036 -0.000000361 0.000005923 -0.000003474 -0.000004627 -0.000007098 0.000003600 0.000010791 0.000001657 0.000003271 0.000013076 0.000003217 -0.000001302 0.000007329 0.000001126 -0.000019768 -0.000002504 0.000001469 -0.000018293 0.000002828 -0.000008607 344.2356999999997 AuxInfo=1/0/N:27,26,12,16,17,14,15,19,20,10,11,23,24,7,9,25,13,18,8,22,21,5,6,2,3,4,1/E:(6,7)(8,9)(10,11)(12,13)(25,26)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:49OO1O1O1NNCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s1s7;s8;s8;s5;;s10s13;s11s13;s13;s16;s17;s18;s18;s1s2;s6;s19s22;s20s22;s21;s25;s25;s7;s7;s9;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s19;s20;s23;s24;s26;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000189539 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H22N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.2356999999997 0 1 AuxInfo=1/0/N:27,26,12,16,17,14,15,19,20,10,11,23,24,7,9,25,13,18,8,22,21,5,6,2,3,4,1/E:(6,7)(8,9)(10,11)(12,13)(25,26)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:49OO1O1O1NNCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s1s7;s8;s8;s5;;s10s13;s11s13;s13;s16;s17;s18;s18;s1s2;s6;s19s22;s20s22;s21;s25;s25;s7;s7;s9;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s19;s20;s23;s24;s26;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8718.inp" -scrdir="/scratch/" chk=000189539-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 000189539 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 16 16 16 16 14 14 12 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 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000115 0.000037 0.078934 0.024665 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.095230e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2110.2321936129 314 736 314 97 97 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 49 49 49 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 0 0 0 344.2356999999997 AuxInfo=1/0/N:27,26,12,16,17,14,15,19,20,10,11,23,24,7,9,25,13,18,8,22,21,5,6,2,3,4,1/E:(6,7)(8,9)(10,11)(12,13)(25,26)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:49OO1O1O1NNCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s1s7;s8;s8;s5;;s10s13;s11s13;s13;s16;s17;s18;s18;s1s2;s6;s19s22;s20s22;s21;s25;s25;s7;s7;s9;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s19;s20;s23;s24;s26;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333317 0.000000 14.840426 16.777139 0.000000 15.145753 17.151411 2.285845 0.000000 3.045575 4.297947 13.002466 13.180050 0.000000 14.351192 16.324901 1.296977 1.296778 12.430665 0.000000 2.504934 3.243297 13.816334 14.186951 1.470540 13.351825 0.000000 3.958268 5.523020 11.605571 11.804703 1.397063 11.039245 2.500570 0.000000 1.487516 2.742878 14.076429 14.539512 2.534901 13.667883 1.543613 3.286717 0.000000 4.484684 6.005743 10.896479 11.355353 2.479131 10.469920 2.929310 1.434200 3.448111 0.000000 4.938273 6.646052 10.953078 10.908605 2.463006 10.258198 3.818853 1.436213 4.553651 2.447603 0.000000 3.324848 4.410571 13.809337 13.767349 1.472110 13.128149 2.524449 2.485787 3.428765 3.819500 2.870102 0.000000 6.458860 8.261567 8.705310 8.958851 4.298254 8.150005 5.228324 2.901420 5.715178 2.478666 2.472107 5.184082 0.000000 5.717958 7.369937 9.499810 10.015450 3.752987 9.098121 4.330649 2.466100 4.739808 1.401498 2.805965 4.950776 1.426961 0.000000 6.077973 7.896378 9.567737 9.513811 3.744986 8.859418 4.972362 2.472190 5.590372 2.816636 1.399490 4.269295 1.428089 2.427705 0.000000 7.814139 9.663285 7.246283 7.561583 5.756597 6.710570 6.643521 4.359672 7.055897 3.795338 3.828254 6.617648 1.459124 2.492499 2.549989 0.000000 8.817745 10.734416 6.492389 6.473972 6.706245 5.768793 7.745228 5.332338 8.195189 5.011994 4.490397 7.360071 2.541282 3.799753 3.092957 1.377964 0.000000 10.184890 12.123182 5.049893 5.053932 8.143589 4.308054 9.133692 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15.764936 1.362433 2.541087 0.000000 2.737996 2.693423 14.817729 15.135620 2.105496 14.327436 1.102715 3.371918 2.165559 3.958772 4.556974 2.599608 6.189609 5.354187 5.808010 7.620940 8.676957 10.084908 10.646245 11.110351 2.931672 12.875781 12.042220 12.460090 4.221849 4.998806 5.011975 0.000000 3.439031 3.942372 13.457996 13.961677 2.123021 13.068203 1.106860 2.708352 2.159202 2.663233 4.111036 3.382750 5.079772 4.002346 5.076014 6.418304 7.608088 8.937614 9.328976 10.086280 4.114970 11.645439 10.703789 11.377410 5.502780 6.067755 6.457051 1.768053 0.000000 2.123305 2.459492 14.745632 15.332809 3.468608 14.409987 2.180292 4.231009 1.105411 4.178427 5.568369 4.363326 6.553274 5.440356 6.560865 7.845291 9.051073 10.348564 10.670072 11.517669 2.592540 13.007613 12.021838 12.788191 4.021075 4.734282 4.947072 2.506520 2.446163 0.000000 2.051690 3.758478 13.185268 13.700453 2.785101 12.807091 2.203888 3.060500 1.100899 2.943948 4.258136 3.843066 5.053305 4.062186 5.089605 6.307408 7.465125 8.750240 9.116409 9.891306 3.292392 11.403348 10.465779 11.154952 4.421586 4.551884 5.645581 3.095314 2.583677 1.816690 0.000000 4.256840 5.525089 11.525131 12.144612 2.750547 11.195173 2.607315 2.204614 2.971979 1.093585 3.453740 4.213762 3.450779 2.148289 3.909670 4.640764 5.933141 7.170769 7.428492 8.414629 5.369847 9.796207 8.786300 9.643358 6.617860 6.783246 7.781565 3.636916 2.066406 3.462379 2.521207 0.000000 5.061340 6.694563 11.632938 11.401384 2.709715 10.851386 4.174851 2.197580 4.953094 3.447987 1.093225 2.509420 3.448218 3.898915 2.149462 4.697539 5.142486 6.586429 7.612348 7.221247 6.045754 9.391770 8.953259 8.623785 6.566150 6.173574 7.699346 4.712589 4.660875 6.006697 4.815267 4.376931 0.000000 3.247572 4.716932 13.720478 13.592366 2.148691 12.998693 3.212653 2.838719 3.699608 4.181435 2.912774 1.108514 5.254412 5.181394 4.234928 6.634784 7.276000 8.723438 9.637261 9.435066 3.947099 11.537438 11.004574 10.829451 4.272980 4.000561 5.343439 3.414909 4.156648 4.721941 3.941696 4.678607 2.385627 0.000000 3.120819 3.656441 14.866454 14.858535 2.107863 14.205611 2.547292 3.387356 3.396861 4.586706 3.952985 1.100759 6.200984 5.830811 5.351891 7.648785 8.436963 9.897661 10.718256 10.701478 3.313866 12.736072 12.110454 12.098201 3.932376 4.304834 4.736620 2.170050 3.487127 4.155215 4.084870 4.768161 3.595348 1.785857 0.000000 4.429031 5.355161 13.649876 13.491026 2.139265 12.912117 3.315465 2.805832 4.429622 4.182052 2.812461 1.107161 5.190850 5.157820 4.137693 6.567191 7.182102 8.633018 9.571855 9.322460 4.959781 11.449741 10.937360 10.720944 5.536886 5.589486 6.424314 3.319052 3.968157 5.329910 4.803288 4.714346 2.237849 1.797920 1.785409 0.000000 6.334390 7.900917 9.115159 9.873702 4.631845 8.857762 4.958930 3.451290 5.227885 2.155886 3.903486 5.925175 2.180105 1.097560 3.426735 2.691956 4.069671 5.063345 5.089130 6.423392 7.596586 7.502493 6.407698 7.522030 8.697162 8.566453 9.952679 5.995732 4.459009 5.763232 4.479472 2.448245 4.996464 6.185911 6.737639 6.177718 0.000000 6.895965 8.750899 9.259684 8.960006 4.608615 8.431997 5.928617 3.450445 6.551390 3.912089 2.147021 4.870552 2.190413 3.431305 1.095710 2.802649 2.820652 4.214695 5.363545 4.779702 8.083179 6.980483 6.643816 6.182184 8.655587 8.093428 9.885823 6.697358 6.101159 7.558708 6.065491 5.005272 2.441670 4.708866 5.969526 4.589434 4.347999 0.000000 8.167258 9.956853 6.874566 7.520511 6.268361 6.528652 6.957935 4.894716 7.276661 4.030143 4.633949 7.290786 2.161908 2.629429 3.485019 1.099842 2.131298 2.773958 2.758018 4.184468 9.497819 5.152528 4.118166 5.193832 10.420947 10.036417 11.728211 7.974206 6.597745 7.950817 6.469712 4.671920 5.592405 7.368375 8.269286 7.322882 2.356353 3.876207 0.000000 8.724887 10.653741 7.152698 6.803213 6.540068 6.281160 7.725392 5.235899 8.245657 5.216124 4.154863 6.983438 2.793287 4.200137 2.796392 2.134660 1.098703 2.167691 3.490472 2.626591 9.996861 4.839468 4.638168 4.028267 10.609531 9.979054 11.885287 8.588285 7.713864 9.179304 7.592158 6.232832 4.599881 6.829088 8.079670 6.710265 4.707018 2.161340 3.101147 0.000000 10.201033 12.032671 4.819542 5.766583 8.381004 4.641650 9.066842 7.000172 9.326386 6.138182 6.617880 9.360245 4.179982 4.737020 5.344081 2.798593 2.802757 2.194798 1.094530 3.448551 11.553504 3.417550 2.151858 3.929048 12.439384 11.969741 13.764355 10.086928 8.670846 9.960264 8.465398 6.712177 7.493188 9.383306 10.360664 9.338915 4.295970 5.439744 2.118940 3.877173 0.000000 10.994804 12.972095 5.770772 4.837630 8.864459 4.650299 10.071232 7.578353 10.566982 7.531545 6.443534 9.210945 5.069005 6.424421 5.122764 4.060705 2.682867 2.182754 3.442971 1.096396 12.272329 3.419113 3.921296 2.162375 12.799608 12.056755 14.073832 10.921959 10.048839 11.500816 9.875690 8.518491 6.747475 8.989415 10.309078 8.857302 6.752279 4.341732 4.689902 2.347317 4.358340 0.000000 12.647990 14.518133 2.427976 3.974481 10.860792 2.686359 11.568762 9.472520 11.801230 8.640050 8.987359 11.787552 6.609105 7.238800 7.650666 5.171517 4.731548 3.470560 2.184482 3.917727 14.014775 2.168931 1.093260 3.446013 14.857524 14.308916 16.194860 12.586927 11.160136 12.418746 10.910524 9.195938 9.784466 11.764217 12.809774 11.711514 6.761483 7.547254 4.616494 5.622965 2.501927 5.014108 0.000000 13.307860 15.316541 3.978563 2.434896 11.251624 2.690558 12.382309 9.920447 12.813276 9.688344 8.876624 11.686382 7.215599 8.447204 7.514570 5.959234 4.676450 3.475470 3.927332 2.187677 14.624925 2.169479 3.448172 1.093088 15.174137 14.396673 16.472821 13.277117 12.269988 13.692510 12.045593 10.592813 9.245786 11.470718 12.784658 11.350029 8.538572 6.819703 6.233705 4.722631 5.021632 2.518621 4.331380 0.000000 2.692842 4.095971 15.850597 15.991438 5.263509 15.298303 5.131147 5.944823 4.069920 6.569793 6.482389 5.066707 8.006249 7.552833 7.477552 9.216627 10.010063 11.300933 11.939175 12.132702 2.891241 13.914249 13.233601 13.412348 2.171479 1.104480 3.266022 5.303275 6.093860 4.545329 4.175508 6.543107 6.371191 4.425437 4.905287 6.091515 8.190873 8.053521 9.652117 9.799808 11.520251 11.856931 13.819331 14.114343 0.000000 2.694460 4.097366 15.578442 15.529365 4.406047 14.916742 4.633399 5.199407 4.084565 6.158605 5.526741 3.784690 7.452120 7.186342 6.657550 8.741054 9.424878 10.789889 11.594522 11.517837 2.891816 13.496325 12.921016 12.854388 2.173531 1.105040 3.271629 4.678812 5.713163 4.814358 4.356460 6.332694 5.170175 3.026652 3.625083 4.688838 8.005366 7.125881 9.339117 9.057866 11.276387 11.116621 13.609311 13.493612 1.768426 0.000000 3.832649 4.619808 17.128244 17.087494 6.087031 16.483421 6.080578 6.941203 5.318688 7.812471 7.315877 5.467690 9.169605 8.850668 8.418907 10.424867 11.105265 12.435489 13.209091 13.146562 3.523723 15.086500 14.510993 14.456204 2.166015 1.102918 2.667898 5.985168 7.139207 5.791322 5.645742 7.871018 6.950057 4.776312 5.110640 6.353153 9.602032 8.865546 10.980584 10.747004 12.876569 12.743839 15.173718 15.077213 1.794222 1.794160 0.000000 4.539239 3.971992 18.991042 19.043797 6.892889 18.384810 6.501678 8.049282 5.873318 8.895267 8.675796 6.260694 10.651648 10.129338 9.938169 12.015609 12.823026 14.214427 14.943954 15.010352 3.462486 16.954658 16.295536 16.359359 2.146632 2.797163 1.095200 6.024330 7.485028 5.987274 6.557915 8.739223 8.319121 5.945833 5.502130 7.104273 10.835665 10.498731 12.514368 12.501415 14.522909 14.625293 16.921861 17.024982 3.565641 3.573626 2.464686 0.000000 4.006508 2.547087 18.805459 19.010130 6.245095 18.269414 5.534408 7.517757 5.018433 8.234951 8.385276 5.836555 10.279261 9.567974 9.696172 11.690124 12.631789 14.043495 14.680445 14.955170 2.630646 16.823544 16.059859 16.315693 2.139031 3.533977 1.095503 4.887160 6.378736 4.883672 5.901845 7.904484 8.166250 5.850319 4.930032 6.693753 10.196121 10.395711 12.097818 12.407256 14.164492 14.647838 16.627249 17.054180 4.182219 4.188834 3.759823 1.878441 0.000000 C21H22N2O4 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 0 0 0 344.2356999999997 AuxInfo=1/0/N:27,26,12,16,17,14,15,19,20,10,11,23,24,7,9,25,13,18,8,22,21,5,6,2,3,4,1/E:(6,7)(8,9)(10,11)(12,13)(25,26)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:49OO1O1O1NNCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s1s7;s8;s8;s5;;s10s13;s11s13;s13;s16;s17;s18;s18;s1s2;s6;s19s22;s20s22;s21;s25;s25;s7;s7;s9;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s19;s20;s23;s24;s26;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7003523 0.0395739 0.0391599 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= 21321 NPrTT= 109444 LenC2= 14599 LenP2D= 44846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.95D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 277 277 279 279 279 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1221.57494643635 -1221.71664894822 -0.141702511870 -1210.77139009645 10.945258851772 -1221.81887639297 -11.047486296517 -1221.26184543268 0.557030960285 -1222.11349319730 -0.851647764612 -1222.14103816045 -0.027544963158 -1222.16023438191 -0.019196221459 -1222.16222701011 -0.001992628198 -1222.16229266888 -0.000065658769 -1222.16241928402 -0.000126615143 -1222.16243626162 -0.000016977598 -1222.16223172740 0.000204534221 -1222.16223604751 -0.000004320105 -1222.16223073251 0.000005314995 -1222.16223856729 -0.000007834783 -1222.16223900548 -0.000000438187 -1222.16223910671 -0.000000101228 -1222.16223910825 -0.000000001536 -1222.16223910860 -0.000000000356 -1222.16223910870 -0.000000000099 -1222.16223910867 0.000000000026 -1222.16223911 22 1.216249349458e+03 -7.068858535383e+03 2.520214753204e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 402653184 MDV= 402450011 LenX= 402450011 LenY= 402350974 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652376 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= 560000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 6.57D+03 7.50D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 9.99D+02 6.44D+00. 147 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 5.72D+00 2.30D-01. 147 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 7.10D-03 1.20D-02. 103 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 1.01D-06 1.15D-04. 15 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 1.80D-10 2.91D-06. 2 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 3.18D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 708 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 407.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 843.074 -25.579 224.845 70.471 27.891 153.383 1855.162 -117.125 504.133 214.746 98.388 283.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7742.400S 2017-10-24T12:46:45.000+02:00 -18.82337 -18.77874 -18.77870 -18.77459 -14.18983 -14.04751 -10.04375 -9.97522 -9.96798 -9.96096 -9.96026 -9.94816 -9.94642 -9.93853 -9.92656 -9.92643 -9.92470 -9.92288 -9.92263 -9.92232 -9.92194 -9.92080 -9.92063 -9.91802 -9.91768 -9.91543 -9.90969 -1.08579 -1.02282 -0.94495 -0.93020 -0.89174 -0.80659 -0.78978 -0.75909 -0.75052 -0.72642 -0.71530 -0.69606 -0.69134 -0.68201 -0.65259 -0.64308 -0.63527 -0.60737 -0.57837 -0.57054 -0.56181 -0.55077 -0.53170 -0.51414 -0.51093 -0.48332 -0.47945 -0.46755 -0.45774 -0.45089 -0.44810 -0.44795 -0.43969 -0.43228 -0.42838 -0.42000 -0.41165 -0.41020 -0.40426 -0.40241 -0.39628 -0.39245 -0.39005 -0.38986 -0.38791 -0.37114 -0.36293 -0.35700 -0.35555 -0.35309 -0.35220 -0.34833 -0.34559 -0.34382 -0.32711 -0.31823 -0.31401 -0.30416 -0.30202 -0.27988 -0.26696 -0.25397 -0.25097 -0.24524 -0.24263 -0.24195 -0.23794 -0.22182 -0.21825 -0.17665 -0.12371 -0.10292 -0.07982 -0.05284 -0.05114 -0.02157 0.00845 0.01996 0.02894 0.05412 0.05981 0.06847 0.07564 0.07895 0.08245 0.08751 0.09342 0.09562 0.09926 0.10523 0.10836 0.10964 0.11539 0.11774 0.12325 0.12897 0.13238 0.14263 0.14363 0.15021 0.15525 0.15595 0.16130 0.16322 0.16442 0.17319 0.17824 0.18391 0.18504 0.19330 0.19483 0.19981 0.20448 0.21394 0.21526 0.22333 0.22627 0.23473 0.24123 0.24417 0.24831 0.25520 0.26119 0.26899 0.26999 0.27138 0.27711 0.27877 0.28451 0.29109 0.29354 0.29944 0.30349 0.30529 0.30804 0.31465 0.32063 0.32187 0.32621 0.33128 0.33408 0.33565 0.34263 0.34820 0.34913 0.35486 0.35839 0.36101 0.36593 0.36994 0.37458 0.37725 0.38119 0.39637 0.39718 0.39839 0.40035 0.40290 0.41071 0.41951 0.42035 0.42301 0.43262 0.43800 0.43983 0.44055 0.45276 0.46582 0.46703 0.47307 0.47730 0.48591 0.48949 0.49555 0.51272 0.51815 0.52960 0.54281 0.54432 0.54728 0.55241 0.56704 0.57293 0.57400 0.58126 0.58834 0.60881 0.61409 0.63075 0.64243 0.64954 0.66420 0.67464 0.69085 0.69212 0.69391 0.71541 0.71809 0.72570 0.74836 0.74970 0.76000 0.76742 0.79939 0.81955 0.82910 0.83671 0.85182 0.85726 0.86670 0.88548 0.89332 0.89633 0.90247 0.90534 0.91723 0.93110 0.94228 0.94560 0.95175 0.97464 0.98216 1.00012 1.02535 1.03078 1.03941 1.04027 1.04656 1.05415 1.05956 1.08382 1.09252 1.10261 1.10773 1.12032 1.14044 1.14712 1.14886 1.17538 1.19381 1.19854 1.20750 1.21369 1.24397 1.25454 1.27111 1.32594 1.34127 1.34409 1.35434 1.38564 1.40167 1.44525 1.47629 1.49766 1.55640 1.56165 1.66933 1.75177 1.75559 22.24991 22.30019 22.38708 22.48077 22.49965 22.52891 22.53470 22.54126 22.55884 22.56116 22.59178 22.59725 22.60963 22.61377 22.67013 22.69432 22.72161 22.74486 22.75166 22.76912 22.79659 31.36480 31.53615 41.46883 41.50131 41.54297 41.57215 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 47 48 49 O O O O N N C 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 -0.266031 -0.247255 -0.228550 -0.228321 -0.126730 0.022272 -0.466440 0.417891 -0.300687 -0.360692 -0.368318 -0.650837 0.540877 -0.441010 -0.411518 -0.322152 -0.351379 0.548748 -0.378482 -0.398087 0.166701 0.365584 -0.377717 -0.379845 0.343714 -0.751040 -0.625247 0.271577 0.232883 0.238675 0.254120 0.223909 0.240500 0.237316 0.231983 0.235907 0.226659 0.222988 0.218321 0.221631 0.229125 0.234968 0.281885 0.282965 0.246150 0.234960 0.218538 0.232951 0.256537 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 25 26 27 O O O O N N C C C C C C C C C C C C C C C C C C C C C -0.266031 -0.247255 -0.228550 -0.228321 -0.126730 0.022272 0.038020 0.417891 0.192108 -0.136783 -0.127817 0.054370 0.540877 -0.214351 -0.188530 -0.103830 -0.129747 0.548748 -0.149357 -0.163118 0.166701 0.365584 -0.095832 -0.096880 0.343714 -0.051392 -0.135758 0.00000 4.77116459e+00 5.09179256e-01 4.90711688e-01 8.43073872e+02 -2.55788405e+01 2.24844951e+02 7.04711995e+01 2.78911338e+01 1.53383281e+02 -6.0042 -1.5066 -0.0015 -0.0006 0.0004 3.0008 11.2400 16.1180 18.5899 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1673 15.5791 18.4903 30.8239 39.9530 45.8905 56.8726 70.2121 73.7734 75.2145 81.6020 126.3746 135.9845 153.3874 170.0424 177.9156 193.6452 206.1994 222.5044 243.7205 265.5252 303.5884 305.4781 345.1735 360.6590 367.6926 377.0026 393.6115 414.4954 419.1234 430.7001 455.6044 462.4665 483.2675 489.4036 516.2975 519.9319 534.2542 540.0558 583.6758 626.8738 632.9474 636.7073 641.8243 662.8221 704.1108 727.6102 747.4541 760.8900 771.9538 783.6065 802.8725 818.6932 823.2555 835.0869 837.0026 847.3395 867.2071 896.8355 902.0765 941.3094 943.2808 957.9705 966.1233 973.5805 991.8183 993.0572 993.2334 993.8140 998.1736 1009.0655 1015.1712 1052.8683 1066.6180 1095.8005 1104.6174 1110.5423 1111.8894 1130.5181 1140.4263 1178.2383 1198.4995 1216.3309 1222.1773 1224.9516 1247.3488 1254.6795 1276.2673 1291.3594 1295.3284 1306.8050 1321.0468 1337.3799 1349.7638 1351.7260 1364.8730 1377.8050 1383.1277 1396.9772 1403.2422 1415.6567 1433.9988 1438.9782 1442.7372 1454.7467 1456.9415 1470.9845 1475.9554 1479.6777 1483.1711 1499.9800 1528.8521 1548.5439 1574.7978 1594.5769 1606.2646 1627.1925 1639.6456 1651.5531 2955.4156 2990.3800 3000.1286 3025.2292 3026.9431 3072.8420 3076.3338 3089.1483 3100.3247 3103.3692 3105.2585 3106.8183 3115.4207 3118.3895 3133.1338 3135.4794 3148.7053 3161.8215 3171.7720 3180.4835 3182.9216 3217.3772 5.7929 5.3775 4.6281 5.2103 4.6767 4.6699 4.7231 5.6771 5.0872 5.3473 5.1876 4.0079 5.7202 4.5263 2.6408 1.1413 4.9188 2.5782 1.4968 3.9574 3.2527 4.0626 3.5854 3.7489 3.3011 4.0588 3.5192 3.8979 2.9478 2.9259 4.1162 3.3956 4.0319 3.5117 3.0204 4.9376 3.8382 2.8623 2.5081 3.4135 7.1368 1.5466 6.7934 6.8923 4.6162 4.5461 3.5021 3.9282 5.8821 8.4009 2.1033 1.3036 1.6358 5.3584 3.3748 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