Gaussian 09 GINC-KIMIK2022 CBGUSER 000258725 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.2115999999998 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,15,16,19,20,13,14,23,24,11,12,17,18,21,22,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:46OOO1O1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s1s17s19;s2s18s20;s3s17;s4s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s19;s20;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20301.inp" -scrdir="/scratch/" chk=000258725.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 000258725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 23 24 21 45 22 46 23 24 6 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 15 14 16 17 37 18 38 19 39 20 40 21 23 22 24 21 41 22 42 43 44 1.3733 0.9898 1.3733 0.9898 1.2131 1.2131 1.5347 1.5337 1.1078 1.1071 1.5337 1.1071 1.1078 1.5372 1.1071 1.1081 1.5372 1.1081 1.1071 1.5034 1.1088 1.1099 1.5034 1.1088 1.1099 1.4008 1.4059 1.4008 1.4059 1.4025 1.0961 1.4025 1.0961 1.3949 1.0914 1.3949 1.0914 1.4081 1.485 1.4081 1.485 1.4029 1.0852 1.4029 1.0852 1.1027 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 22 6 6 6 7 7 25 5 5 5 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 13 10 10 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 1 1 17 2 2 18 3 3 17 4 4 18 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 45 46 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 15 15 14 16 16 17 37 37 18 38 38 19 39 39 20 40 40 21 23 23 22 24 24 21 41 41 22 42 42 17 19 19 18 20 20 17 43 43 18 44 44 112.3324 112.3325 111.3091 109.7795 109.9221 109.9244 109.9907 105.7667 111.309 109.9223 109.7795 109.99 109.9253 105.7666 111.414 110.1522 110.0844 109.7602 109.6042 105.6652 111.4139 110.0851 110.1516 109.6047 109.7595 105.6655 110.9124 110.0339 109.8649 110.5412 110.3207 105.011 110.9124 110.0331 109.8655 110.5415 110.3204 105.0113 120.2729 120.302 119.4222 120.2725 120.3024 119.4221 121.0713 120.7441 118.1846 121.0713 120.7438 118.1849 120.9521 119.6928 119.355 120.9522 119.6931 119.3548 118.0273 120.731 121.2417 118.0274 120.7311 121.2415 118.4986 120.54 120.9614 118.4987 120.5398 120.9616 115.8431 122.1291 122.0277 115.843 122.1293 122.0277 122.3769 122.1272 115.4959 122.3768 122.1274 115.4959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 45 45 46 46 7 7 7 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 33 33 34 34 8 8 35 35 36 36 9 9 15 15 9 9 13 13 10 10 16 16 10 10 14 14 11 11 37 37 12 12 38 38 11 11 39 39 12 12 40 40 13 13 23 23 13 13 21 21 14 14 24 24 14 14 22 22 15 15 41 41 16 16 42 42 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 22 22 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 21 21 21 21 22 22 22 22 17 19 18 20 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 15 13 15 13 15 14 16 14 16 14 16 17 37 17 37 19 39 19 39 18 38 18 38 20 40 20 40 21 23 21 23 22 24 22 24 21 41 21 41 22 42 22 42 1 19 1 19 3 43 3 43 2 20 2 20 4 44 4 44 1 17 1 17 2 18 2 18 179.8939 -0.1271 179.8939 -0.1271 179.0447 56.9261 -59.0166 -59.0176 178.8639 62.9211 56.9252 -65.1933 178.8639 179.4371 -58.5062 57.6252 57.5834 179.6401 -64.2285 -58.4832 63.5735 179.7049 179.4163 57.6034 -58.5284 -58.5044 179.6827 63.5509 57.5621 -64.2507 179.6175 179.0069 56.3811 -58.7615 56.7239 -65.9019 178.9554 -58.9033 178.4709 63.3282 179.0272 56.4016 -58.7413 -58.882 178.4925 63.3495 56.7455 -65.8801 178.977 88.1666 -91.2045 -149.5022 31.1268 -33.7992 146.8298 88.1583 -91.2128 -149.5113 31.1176 -33.8079 146.821 -179.6656 0.2971 -0.289 179.6737 179.685 -0.2791 0.3086 -179.6555 -179.6655 0.2972 -0.2889 179.6738 179.685 -0.2792 0.3085 -179.6557 0.0974 -179.9087 -179.8663 0.1277 0.0972 -179.9086 -179.8664 0.1278 -0.1352 179.8705 179.8291 -0.1653 -0.1351 179.8706 179.8292 -0.1651 -179.9404 0.0806 0.0657 -179.9133 -0.2587 179.748 179.7351 -0.2582 -179.9404 0.0806 0.0655 -179.9135 -0.2575 179.7488 179.7364 -0.2573 179.9606 -0.0617 -0.0451 179.9326 179.9606 -0.0617 -0.0452 179.9325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 90670 LenC2= 12476 LenP2D= 38642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.58D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00051 0.00132 0.00212 0.00289 0.00294 0.00329 0.00957 0.00963 0.01501 0.01564 0.01688 0.01708 0.01879 0.01989 0.02013 0.02026 0.02039 0.02042 0.02051 0.02055 0.02070 0.02081 0.02084 0.02090 0.02105 0.02111 0.02130 0.02227 0.03440 0.03455 0.03497 0.03521 0.04085 0.04155 0.04726 0.04767 0.04779 0.04834 0.05376 0.05453 0.07225 0.07475 0.08232 0.08327 0.08387 0.08391 0.09147 0.09204 0.12187 0.12200 0.12245 0.12312 0.12815 0.12861 0.13978 0.15289 0.15962 0.15994 0.15999 0.15999 0.16000 0.16007 0.16047 0.16564 0.20019 0.21412 0.21855 0.21906 0.21998 0.22033 0.22161 0.22364 0.22387 0.22647 0.23482 0.23573 0.24146 0.24604 0.24702 0.24818 0.24938 0.25000 0.25004 0.26405 0.28289 0.28739 0.29068 0.29137 0.30058 0.31879 0.32132 0.32602 0.32619 0.32710 0.32732 0.32753 0.32821 0.32835 0.32842 0.32876 0.32904 0.32916 0.33007 0.33267 0.33389 0.33704 0.34012 0.34117 0.34121 0.34657 0.34673 0.35329 0.35376 0.41265 0.41313 0.41576 0.41605 0.44452 0.44539 0.44922 0.45012 0.45341 0.45415 0.46079 0.48732 0.49529 0.49727 0.50346 0.51029 0.78689 0.98487 RFO step: Lambda=-8.03145145D-09. 1 2 3 0.00382823 0.00000591 0.00000000 0.00000358 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.65329 1.86899 2.65331 1.86901 2.38940 2.38935 2.92028 2.91867 2.09722 2.09848 2.91864 2.09828 2.09762 2.93733 2.09635 2.09482 2.93758 2.09483 2.09606 2.87365 2.09488 2.09188 2.87356 2.09370 2.09310 2.66472 2.68940 2.66632 2.68776 2.68457 2.07272 2.68304 2.07313 2.66274 2.07305 2.66427 2.07274 2.69125 2.80252 2.69231 2.80288 2.67422 2.07477 2.67303 2.07478 2.10254 2.10249 1.93844 1.93804 1.97333 1.90716 1.90880 1.90767 1.90879 1.85430 1.97278 1.90863 1.90756 1.90917 1.90751 1.85445 1.96737 1.91348 1.91524 1.90607 1.90263 1.85566 1.96774 1.91433 1.91491 1.90203 1.90582 1.85559 1.96685 1.89425 1.89574 1.92247 1.91845 1.86289 1.96614 1.89692 1.89278 1.92182 1.91978 1.86324 2.12207 2.10680 2.05380 2.11738 2.11162 2.05363 2.13215 2.11151 2.03952 2.13239 2.11215 2.03864 2.12288 2.08221 2.07808 2.12282 2.08171 2.07865 2.07189 2.09791 2.11337 2.07186 2.09792 2.11340 2.08857 2.09661 2.09799 2.08873 2.09616 2.09829 2.05295 2.13316 2.09706 2.05255 2.13369 2.09694 2.15602 2.11021 2.01695 2.15586 2.11021 2.01711 3.13848 0.00092 3.13730 -0.00033 -3.14140 1.01042 -1.01294 -1.01264 3.13918 1.11581 1.01041 -1.12095 3.13887 -3.13498 -1.00778 1.02416 1.01974 -3.13625 -1.10431 -1.00360 1.12360 -3.12764 3.13297 1.01010 -1.02206 -1.01915 3.14116 1.10900 1.00449 -1.11839 3.13264 -3.13802 1.01108 -1.00799 1.01379 -1.12029 -3.13937 -1.00685 -3.14093 1.12318 -3.14019 1.00832 -1.01101 -1.01036 3.13815 1.11882 1.00972 -1.12496 3.13890 1.68569 -1.42071 -2.47938 0.69740 -0.43147 2.74531 1.47719 -1.62777 -2.68540 0.49283 -0.63665 2.54157 -3.10377 0.04026 0.00366 -3.13550 3.10477 -0.04304 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0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00007 0.00004 0.00000 0.00004 0.00000 0.00003 -0.00003 -0.00002 0.00002 0.00003 -0.00003 0.00008 -0.00005 0.00009 -0.00002 -0.00006 -0.00004 0.00004 0.00008 -0.00002 -0.00007 -0.00002 -0.00002 0.00011 -0.00008 -0.00002 -0.00008 0.00009 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00005 -0.00006 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 0.00031 0.00014 0.00009 -0.00026 -0.00026 -0.00026 -0.00023 -0.00024 -0.00024 -0.00026 -0.00026 -0.00027 0.00037 0.00031 0.00029 0.00034 0.00029 0.00027 0.00040 0.00034 0.00032 -0.00068 -0.00070 -0.00064 -0.00067 -0.00069 -0.00063 -0.00070 -0.00071 -0.00065 -0.00007 -0.00006 -0.00003 0.00003 0.00004 0.00007 0.00001 0.00002 0.00005 -0.00036 -0.00036 -0.00037 -0.00037 -0.00037 -0.00038 -0.00038 -0.00037 -0.00039 0.00594 0.00565 0.00591 0.00563 0.00581 0.00553 -0.00398 -0.00403 -0.00390 -0.00394 -0.00397 -0.00402 -0.00032 -0.00033 -0.00005 -0.00006 0.00029 0.00025 0.00002 -0.00002 -0.00009 -0.00003 -0.00005 0.00002 0.00013 0.00012 0.00008 0.00007 0.00004 0.00005 0.00006 0.00007 -0.00003 -0.00008 -0.00009 -0.00014 0.00001 0.00000 0.00005 0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 0.00008 0.00005 0.00009 0.00006 0.00002 0.00008 0.00008 0.00013 0.00005 0.00007 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00001 -0.00005 2.65330 1.86900 2.65332 1.86902 2.38940 2.38935 2.92027 2.91867 2.09721 2.09849 2.91865 2.09828 2.09762 2.93730 2.09634 2.09483 2.93753 2.09483 2.09606 2.87367 2.09491 2.09185 2.87358 2.09368 2.09314 2.66468 2.68945 2.66636 2.68772 2.68460 2.07271 2.68299 2.07313 2.66270 2.07306 2.66430 2.07273 2.69122 2.80253 2.69233 2.80291 2.67424 2.07477 2.67300 2.07478 2.10255 2.10249 1.93844 1.93802 1.97337 1.90716 1.90882 1.90767 1.90876 1.85427 1.97276 1.90865 1.90758 1.90917 1.90750 1.85443 1.96736 1.91341 1.91528 1.90607 1.90267 1.85566 1.96776 1.91430 1.91490 1.90205 1.90585 1.85556 1.96692 1.89419 1.89584 1.92246 1.91839 1.86285 1.96618 1.89700 1.89277 1.92176 1.91976 1.86322 2.12218 2.10672 2.05378 2.11730 2.11171 2.05362 2.13216 2.11148 2.03955 2.13239 2.11217 2.03863 2.12289 2.08226 2.07802 2.12283 2.08171 2.07864 2.07190 2.09791 2.11336 2.07188 2.09791 2.11338 2.08858 2.09660 2.09799 2.08873 2.09613 2.09831 2.05298 2.13315 2.09705 2.05256 2.13371 2.09692 2.15603 2.11021 2.01695 2.15585 2.11022 2.01711 3.13879 0.00123 3.13744 -0.00024 3.14153 1.01016 -1.01321 -1.01288 3.13894 1.11557 1.01015 -1.12121 3.13860 -3.13461 -1.00747 1.02446 1.02008 -3.13597 -1.10404 -1.00320 1.12394 -3.12732 3.13229 1.00940 -1.02270 -1.01982 3.14047 1.10837 1.00379 -1.11910 3.13198 -3.13808 1.01103 -1.00801 1.01382 -1.12026 -3.13930 -1.00684 -3.14092 1.12323 -3.14055 1.00796 -1.01138 -1.01073 3.13778 1.11844 1.00935 -1.12533 3.13851 1.69163 -1.41506 -2.47347 0.70303 -0.42566 2.75083 1.47321 -1.63179 -2.68929 0.48889 -0.64063 2.53755 -3.10409 0.03992 0.00361 -3.13556 3.10506 -0.04279 -0.00296 3.13238 -3.10222 0.04367 0.00396 -3.13334 3.10323 -0.04289 -0.00307 3.13400 -0.00126 -3.13844 3.13801 0.00082 -0.00200 -3.14012 3.13548 -0.00265 -0.00004 3.13655 -3.13539 0.00120 0.00023 3.13658 -3.13684 -0.00048 -3.13951 -0.00187 -0.00237 3.13527 -0.00353 3.13819 -3.14060 0.00112 -3.13875 -0.00098 -0.00066 3.13711 -0.00446 3.13786 3.14069 -0.00018 3.13996 0.00250 0.00337 -3.13409 3.13942 0.00184 0.00308 -3.13451 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.014251 0.003828 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.348678e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 23 24 21 45 22 46 23 24 6 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 15 14 16 17 37 18 38 19 39 20 40 21 23 22 24 21 41 22 42 43 44 1.4041 0.989 1.4041 0.989 1.2644 1.2644 1.5453 1.5445 1.1098 1.1105 1.5445 1.1104 1.11 1.5544 1.1093 1.1085 1.5545 1.1085 1.1092 1.5207 1.1086 1.107 1.5206 1.1079 1.1076 1.4101 1.4232 1.411 1.4223 1.4206 1.0968 1.4198 1.0971 1.4091 1.097 1.4099 1.0968 1.4242 1.483 1.4247 1.4832 1.4151 1.0979 1.4145 1.0979 1.1126 1.1126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 22 6 6 6 7 7 25 5 5 5 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 13 10 10 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 1 1 17 2 2 18 3 3 17 4 4 18 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 45 46 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 15 15 14 16 16 17 37 37 18 38 38 19 39 39 20 40 40 21 23 23 22 24 24 21 41 41 22 42 42 17 19 19 18 20 20 17 43 43 18 44 44 111.0644 111.0415 113.0634 109.2723 109.3663 109.3016 109.3654 106.2435 113.032 109.3564 109.2949 109.3872 109.2921 106.2523 112.722 109.6344 109.735 109.2097 109.0127 106.3214 112.743 109.6831 109.7164 108.9781 109.1954 106.3172 112.6921 108.5324 108.6181 110.1496 109.9189 106.7358 112.6516 108.6856 108.4484 110.1124 109.9953 106.7558 121.5858 120.7107 117.6742 121.317 120.9869 117.6643 122.1632 120.9805 116.8561 122.1768 121.0172 116.8056 121.6323 119.3017 119.0651 121.6287 119.2731 119.0977 118.7106 120.2015 121.0874 118.7091 120.2017 121.0889 119.6665 120.1268 120.2061 119.6752 120.1009 120.2232 117.6256 122.2211 120.1529 117.6025 122.2515 120.1456 123.5311 120.9062 115.5627 123.5216 120.9064 115.572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 45 45 46 46 7 7 7 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 33 33 34 34 8 8 35 35 36 36 9 9 15 15 9 9 13 13 10 10 16 16 10 10 14 14 11 11 37 37 12 12 38 38 11 11 39 39 12 12 40 40 13 13 23 23 13 13 21 21 14 14 24 24 14 14 22 22 15 15 41 41 16 16 42 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 21 21 22 22 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 21 21 21 21 22 22 22 17 19 18 20 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 15 13 15 13 15 14 16 14 16 14 16 17 37 17 37 19 39 19 39 18 38 18 38 20 40 20 40 21 23 21 23 22 24 22 24 21 41 21 41 22 42 22 42 1 19 1 19 3 43 3 43 2 20 2 20 4 44 4 44 1 17 1 17 2 18 2 179.8217 0.0525 179.7542 -0.0189 180.0109 57.8929 -58.0374 -58.0203 179.8617 63.9314 57.8923 -64.2257 179.844 -179.6209 -57.7417 58.6802 58.4266 -179.6941 -63.2722 -57.5018 64.3774 -179.2007 179.5062 57.8743 -58.5599 -58.3931 179.9751 63.5409 57.5529 -64.0789 179.4869 -179.7953 57.9308 -57.7535 58.0859 -64.1881 -179.8724 -57.6884 -179.9623 64.3534 -179.9195 57.7723 -57.9268 -57.8892 179.8025 64.1035 57.853 -64.4553 179.8457 96.5832 -81.4007 -142.0578 39.9582 -24.7215 157.2946 84.637 -93.2641 -153.8619 28.237 -36.4774 145.6215 -177.8332 2.3066 0.2096 -179.6506 177.89 -2.4661 -0.1707 179.4731 -177.7387 2.5034 0.2298 -179.5281 177.7951 -2.464 -0.1805 179.5604 -0.0745 -179.8226 179.7912 0.0432 -0.1127 -179.9109 179.6549 -0.1433 -0.0025 179.7112 -179.6472 0.0665 0.0156 179.7151 -179.7258 -0.0262 -179.8804 -0.1062 -0.1347 179.6395 -0.2064 179.8024 -179.9484 0.0605 -179.8388 -0.0607 -0.0424 179.7356 -0.2582 179.7817 179.9485 -0.0116 179.9071 0.1437 0.1937 -179.5698 179.8751 0.1076 0.1759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:5,6,7,8,9,10,15,16,19,20,13,14,23,24,11,12,17,18,21,22,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:46OOO1O1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s1s17s19;s2s18s20;s3s17;s4s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s19;s20;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.597355 0.000000 3.990246 15.253550 0.000000 15.253050 3.990242 13.073138 0.000000 7.875006 8.769665 7.021661 7.859731 0.000000 8.769667 7.875008 7.860382 7.021298 1.534747 0.000000 6.369786 10.235264 5.782285 9.177279 1.533690 2.533458 0.000000 10.235260 6.369785 9.178030 5.782158 2.533458 1.533691 3.896821 0.000000 5.662615 11.232144 5.220023 10.153569 2.537108 3.901472 1.537247 5.070556 0.000000 11.232151 5.662617 10.154326 5.220019 3.901471 2.537109 5.070558 1.537249 6.400104 0.000000 4.159416 12.633163 4.256286 11.463464 3.867480 5.038043 2.504599 6.362374 1.503359 7.575122 0.000000 12.633170 4.159418 11.464139 4.256289 5.038046 3.867483 6.362382 2.504600 7.575124 1.503358 8.849783 0.000000 3.636849 13.362748 2.857006 11.801720 4.683099 5.742916 3.320009 7.096501 2.519070 8.237641 1.400831 9.544076 0.000000 13.362558 3.636848 11.802152 2.857005 5.742614 4.682915 7.096176 3.319932 8.237324 2.519068 9.543800 1.400835 10.104731 0.000000 3.679635 13.344063 5.056214 12.497665 4.694091 5.774093 3.351718 7.106024 2.523760 8.265609 1.405874 9.550526 2.423572 10.387499 0.000000 13.344270 3.679638 12.498497 5.056214 5.774404 4.694285 7.106372 3.351798 8.265933 2.523763 9.550807 1.405872 10.388009 2.423573 10.100437 0.000000 2.356828 14.690051 2.367742 13.099769 5.996747 6.965478 4.555280 8.378417 3.815344 9.445321 2.440721 10.800881 1.402462 11.391729 2.815374 11.634087 0.000000 14.689873 2.356830 13.100153 2.367741 6.965225 5.996601 8.378139 4.555221 9.445039 3.815341 10.800632 2.440722 11.391724 1.402460 11.633626 2.815374 12.703159 0.000000 2.429670 14.665691 4.823398 13.732377 5.998345 6.984968 4.571993 8.379702 3.811270 9.463596 2.437062 10.799927 2.811534 11.640155 1.394857 11.367447 2.458888 12.916760 0.000000 14.665885 2.429671 13.733140 4.823397 6.985233 5.998503 8.380007 4.572053 9.463886 3.811274 10.800182 2.437062 11.640616 2.811535 11.367453 1.394860 12.917182 2.458888 12.660984 0.000000 1.373304 15.277758 3.629570 13.991904 6.532134 7.489190 5.043465 8.929183 4.290775 9.982484 2.787434 11.355912 2.409481 12.082643 2.404386 12.061038 1.408113 13.393031 1.402888 13.366236 0.000000 15.277767 1.373305 13.992461 3.629569 7.489198 6.532142 8.929199 5.043467 9.982490 4.290776 11.355917 2.787435 12.082866 2.409481 12.060820 2.404387 13.393236 1.408116 13.366034 1.402886 13.968319 0.000000 2.777134 15.561321 1.213142 13.645171 7.051159 7.933198 5.672156 9.327974 5.027794 10.327428 3.801454 11.683783 2.510083 12.155099 4.300345 12.623903 1.484974 13.473916 3.819214 13.897532 2.521297 14.272832 0.000000 15.560975 2.777131 13.645337 1.213141 7.932743 7.050904 9.327456 5.672061 10.326901 5.027792 11.683315 3.801458 12.154865 2.510083 12.623258 4.300346 13.473710 1.484975 13.896940 3.819213 14.272444 2.521297 14.131658 0.000000 8.223622 8.668203 6.885529 7.405203 1.107762 2.175602 2.176531 2.771393 2.765461 4.196077 4.166596 5.167497 4.778640 5.617973 5.204007 6.032717 6.160523 6.786921 6.493708 7.132901 6.878135 7.444953 7.078469 7.587763 0.000000 8.221382 8.643254 7.740214 8.187818 1.107066 2.176909 2.176858 2.756664 2.773379 4.193351 4.161843 5.148762 5.198541 5.962615 4.766393 5.642618 6.490877 7.068386 6.137665 6.790344 6.862709 7.409453 7.667042 8.119515 1.766122 0.000000 8.643030 8.221630 8.188307 7.740112 2.176911 1.107065 2.756674 2.176850 4.193251 2.773537 5.148599 4.162050 5.962755 5.198597 5.642098 4.766784 7.068454 6.490979 6.789848 6.138037 7.409230 6.862954 8.119792 7.667049 3.093385 2.549120 0.000000 8.668442 8.223382 7.406135 6.884995 2.175602 1.107763 2.771385 2.176544 4.196183 2.765306 5.167661 4.166397 5.618488 4.778269 6.032579 5.203959 6.787411 6.160170 7.132832 6.493615 7.445166 6.877908 7.588485 7.078021 2.530376 3.093384 1.766122 0.000000 6.205306 10.500224 6.236956 9.740710 2.178972 2.772526 1.107132 4.192998 2.177077 5.196800 2.728662 6.546144 3.700442 7.448066 3.122909 7.151617 4.724782 8.738300 4.274336 8.476158 4.934652 9.170909 5.945639 9.801919 3.096098 2.541786 2.533167 3.108800 0.000000 6.212920 10.516150 5.143330 9.088341 2.178794 2.764834 1.108050 4.197611 2.175757 5.191559 2.743832 6.554577 3.090442 7.169439 3.763020 7.457307 4.265670 8.507147 4.776673 8.747632 4.961419 9.194583 5.169856 9.361616 2.545009 3.096286 3.072163 2.540124 1.765221 0.000000 10.516262 6.212639 9.089230 5.143052 2.764672 2.178805 4.197507 1.108052 5.191469 2.175767 6.554567 2.743671 7.169812 3.090193 7.456979 3.762872 8.507513 4.265384 8.747389 4.776466 9.194655 4.961154 9.362258 5.169556 2.539959 3.071881 3.096287 2.545183 4.740017 4.410549 0.000000 10.500090 6.205582 9.741387 6.237103 2.772692 2.178964 4.193102 1.107131 5.196885 2.177069 6.546132 2.728821 7.448363 3.700595 7.151215 3.123148 8.738504 4.724990 8.475755 4.274612 9.170792 4.934914 9.802347 5.945828 3.109083 2.533342 2.541615 3.096099 4.387999 4.740200 1.765225 0.000000 6.151674 11.121971 6.152422 10.393318 2.759075 4.194102 2.181802 5.178528 1.108756 6.579114 2.158509 7.642839 3.385098 8.381671 2.676335 8.169918 4.561086 9.509205 4.047632 9.314156 4.794587 9.912445 5.865344 10.456005 3.068870 2.532481 4.404568 4.736077 2.556335 3.096341 5.347689 5.065815 0.000000 6.129500 11.161029 5.019230 9.808258 2.775768 4.198218 2.180513 5.199379 1.109928 6.587283 2.156610 7.667086 2.681077 8.155041 3.379661 8.455951 4.056432 9.319678 4.548497 9.581787 4.793382 9.956690 5.051649 10.068554 2.541076 3.109441 4.737382 4.388721 3.096528 2.535279 5.081018 5.393457 1.760330 0.000000 11.122090 6.151684 10.394208 6.152467 4.194299 2.759222 5.178774 2.181793 6.579303 1.108754 7.643001 2.158511 8.382144 3.385128 8.169729 2.676306 9.509628 4.561110 9.313983 4.047618 9.912565 4.794594 10.456667 5.865382 4.736158 4.404853 2.532813 3.068858 5.065973 5.348085 3.096343 2.556166 6.718002 6.940742 0.000000 11.160931 6.129493 9.808942 5.019277 4.198009 2.775616 5.199129 2.180523 6.587087 1.109928 7.666919 2.156605 8.155218 2.681106 8.455476 3.379627 9.319842 4.056446 9.581364 4.548470 9.956562 4.793375 10.068992 5.051680 4.388416 4.737287 3.109451 2.540739 5.393063 5.080849 2.535442 3.096530 6.940377 6.710269 1.760333 0.000000 4.504076 12.998202 2.544904 11.161884 4.568021 5.588930 3.397046 6.861455 2.742278 7.991593 2.175674 9.254124 1.096082 9.674849 3.424322 10.205409 2.149510 10.948612 3.907530 11.420314 3.397924 11.741134 2.696906 11.601905 4.439810 5.226308 5.988220 5.332005 4.034520 2.953138 6.788226 7.320427 3.732345 2.507758 8.264136 7.815767 0.000000 12.997839 4.504079 11.162147 2.544910 5.588364 4.567674 6.860835 3.396905 7.990999 2.742269 9.253607 2.175674 9.674627 1.096082 10.204678 3.424321 10.948419 2.149511 11.419653 3.907531 11.740721 3.397927 11.601963 2.696911 5.331208 5.987802 5.226208 4.439300 7.319820 6.787549 2.952900 4.034597 8.263386 7.815302 3.732385 2.507815 9.150575 0.000000 4.573531 12.945356 6.128470 12.424268 4.566860 5.627025 3.431564 6.859635 2.727562 8.025205 2.165105 9.247779 3.412112 10.177718 1.091384 9.657645 3.906749 11.375680 2.151579 10.899254 3.395079 11.682080 5.391721 12.445424 5.204420 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1.554501 6.508661 0.000000 4.259312 12.876533 4.311117 11.546104 3.935678 5.137180 2.559726 6.477958 1.520668 7.717525 0.000000 12.882262 4.259465 11.844239 4.311533 5.136169 3.935533 6.477853 2.559200 7.716113 1.520624 9.020011 0.000000 3.715438 13.667893 2.901322 11.948677 4.824365 5.956746 3.473847 7.302380 2.558731 8.496868 1.410109 9.809452 0.000000 13.590055 3.714887 12.143649 2.900877 5.826633 4.745996 7.196608 3.365346 8.361392 2.556067 9.692653 1.410958 10.343259 0.000000 3.742329 13.571028 5.110917 12.553366 4.725414 5.793664 3.336921 7.169237 2.558972 8.327679 1.423170 9.663307 2.424444 10.487031 0.000000 13.659826 3.742919 12.916172 5.110934 5.923080 4.804318 7.275519 3.446073 8.461089 2.561686 9.780453 1.422303 10.701781 2.424300 10.285288 0.000000 2.419501 15.007373 2.422762 13.246016 6.140609 7.176989 4.702628 8.587002 3.875067 9.705175 2.477765 11.069638 1.420616 11.632811 2.827924 11.957345 0.000000 14.933328 2.419697 13.418706 2.422806 7.065605 6.076922 8.493919 4.620350 9.582375 3.872725 10.962262 2.477956 11.628874 1.419802 11.761833 2.828009 12.946118 0.000000 2.468364 14.906741 4.881511 13.791595 6.050186 7.029254 4.589154 8.461193 3.862640 9.544717 2.472715 10.927668 2.817518 11.752055 1.409061 11.569562 2.460789 13.056599 0.000000 14.988234 2.468183 14.123143 4.881406 7.137079 6.112877 8.552217 4.670007 9.661829 3.865013 11.031930 2.472620 11.944520 2.817182 11.570203 1.409871 13.233565 2.460643 12.880590 0.000000 1.404062 15.581834 3.698276 14.113541 6.655824 7.641176 5.152236 9.098245 4.376066 10.175363 2.855942 11.576694 2.447480 12.280767 2.441707 12.348327 1.424150 13.606985 1.415135 13.659415 0.000000 15.585530 1.404072 14.357274 3.698874 7.639626 6.655553 9.097433 5.151734 10.172689 4.376176 11.575279 2.856098 12.371637 2.447244 12.254581 2.441972 13.692449 1.424711 13.574139 1.414507 14.246387 0.000000 2.841078 15.897479 1.264419 13.813386 7.211672 8.194999 5.844972 9.572700 5.073967 10.649173 3.826007 11.998413 2.517371 12.437772 4.310851 12.985137 1.483028 13.747033 3.825273 14.242390 2.531537 14.597304 0.000000 15.749476 2.841273 13.890462 1.264392 7.995091 7.100435 9.401284 5.709217 10.420415 5.070543 11.795160 3.826481 12.334344 2.516843 12.708652 4.311131 13.656954 1.483222 13.990221 3.825245 14.431882 2.532209 14.339000 0.000000 8.366006 8.828168 7.026372 7.431120 1.109802 2.179881 2.179511 2.805417 2.808708 4.251232 4.222542 5.254689 4.885457 5.689810 5.250080 6.166243 6.272670 6.871274 6.553225 7.267811 6.989155 7.577726 7.191953 7.632163 0.000000 8.375723 8.836590 7.886400 8.255992 1.110468 2.181594 2.180834 2.806154 2.802649 4.257589 4.221127 5.260178 5.300961 6.057414 4.824002 5.810381 6.608447 7.183020 6.214244 6.963759 6.987650 7.577028 7.784653 8.197709 1.776021 0.000000 8.843105 8.375160 8.583686 7.801903 2.181388 1.110363 2.806567 2.181024 4.253102 2.810479 5.258309 4.225647 6.203605 5.262949 5.650900 4.872966 7.311702 6.575687 6.831287 6.252360 7.578320 6.988952 8.427847 7.725871 3.096254 2.538956 0.000000 8.835660 8.364616 7.801740 6.921711 2.180328 1.110010 2.806593 2.179530 4.256621 2.802192 5.259908 4.218649 5.853167 4.834567 6.019670 5.291817 7.010841 6.232351 7.142446 6.588319 7.581193 6.988346 7.884816 7.121412 2.534106 3.096826 1.776207 0.000000 6.354019 10.704283 6.525133 9.807348 2.183469 2.809125 1.109338 4.250641 2.186637 5.279749 2.791392 6.661540 3.877416 7.550434 3.079562 7.325249 4.900812 8.860822 4.276202 8.656801 5.053990 9.347991 6.161942 9.884888 3.097509 2.542816 2.580871 3.131010 0.000000 6.337662 10.702226 5.449281 9.129500 2.184164 2.817724 1.108533 4.256779 2.183477 5.284865 2.784874 6.665354 3.278811 7.266201 3.705649 7.617760 4.432005 8.616170 4.750877 8.909267 5.051532 9.354222 5.388823 9.426689 2.535140 3.098848 3.142487 2.590787 1.775007 0.000000 10.700993 6.336522 9.336175 5.154611 2.809995 2.183486 4.251398 1.108538 5.279557 2.183149 6.661048 2.785225 7.348680 3.119037 7.529611 3.843358 8.687845 4.312846 8.832450 4.861179 9.350215 5.053693 9.564301 5.185360 2.581637 3.131318 3.098514 2.539757 4.788977 4.453362 0.000000 10.711527 6.345657 10.002988 6.282774 2.816146 2.184399 4.255880 1.109186 5.282899 2.186457 6.665293 2.788620 7.635750 3.742804 7.243533 3.236025 8.937058 4.790187 8.587689 4.389577 9.352547 5.049202 10.021000 5.983724 3.140803 2.588591 2.538568 3.098193 4.452583 4.798365 1.774841 0.000000 6.264077 11.344609 6.171161 10.482415 2.794767 4.234934 2.177226 5.257440 1.108561 6.671438 2.168578 7.780277 3.387218 8.506910 2.746195 8.362837 4.594462 9.652977 4.124432 9.515717 4.877950 10.108450 5.874226 10.562177 3.124482 2.558916 4.426333 4.774493 2.530611 3.090226 5.442905 5.147466 0.000000 6.250730 11.339888 5.021138 9.847432 2.794109 4.238833 2.177181 5.260157 1.106977 6.673063 2.164445 7.780937 2.684290 8.252579 3.437799 8.618027 4.093536 9.425792 4.618665 9.743653 4.878834 10.111471 5.059315 10.131211 2.565724 3.111854 4.774569 4.436670 3.092140 2.528865 5.147289 5.447647 1.777932 0.000000 11.357191 6.263139 10.847739 6.233688 4.241316 2.796202 5.263530 2.178889 6.676386 1.107938 7.786433 2.167597 8.659164 3.424921 8.217198 2.696515 9.792624 4.621674 9.388027 4.091036 10.115943 4.876149 10.816713 5.919251 4.775196 4.441098 2.568851 3.113434 5.149658 5.451978 3.090883 2.534246 6.783530 7.013853 0.000000 11.344998 6.254046 10.231777 5.092411 4.232812 2.793560 5.256562 2.175554 6.669092 1.107623 7.778956 2.165868 8.402986 2.729470 8.467674 3.404482 9.562247 4.124498 9.610140 4.595227 10.111131 4.881352 10.391327 5.109348 4.421329 4.773328 3.124391 2.557299 5.441484 5.148037 2.524545 3.090964 7.005564 6.777379 1.778182 0.000000 4.569129 13.357711 2.546736 11.375348 4.773773 5.901624 3.626368 7.148553 2.794191 8.354001 2.187174 9.605642 1.096836 9.997062 3.433654 10.591629 2.151516 11.255903 3.913707 11.786136 3.423959 12.091444 2.679350 11.847080 4.596742 5.363605 6.331083 5.696220 4.285618 3.267054 7.037798 7.565706 3.727878 2.492455 8.650212 8.187640 0.000000 13.210807 4.568240 11.502529 2.545060 5.665316 4.631320 6.954243 3.438808 8.107211 2.790240 9.391504 2.188508 9.907226 1.097051 10.288119 3.433839 11.180364 2.150395 11.513849 3.913555 11.923845 3.423676 11.879811 2.677830 5.395212 6.072208 5.294470 4.501426 7.414546 6.878875 2.971804 4.068877 8.381017 7.907657 3.790904 2.576871 9.473709 0.000000 4.629253 13.146066 6.188821 12.459100 4.557063 5.570980 3.354726 6.869212 2.759472 8.012190 2.181056 9.304488 3.420816 10.231006 1.097011 9.791036 3.924893 11.469033 2.165814 11.063025 3.431013 11.842722 5.407829 12.505328 5.234813 4.444013 5.291760 5.972131 2.866303 3.978386 7.339655 6.803111 2.572846 3.776554 7.809505 8.278703 4.348649 10.146112 0.000000 13.304900 4.629974 12.893832 6.188598 5.809273 4.701742 7.065728 3.546045 8.259003 2.763782 9.520509 2.179830 10.536150 3.420506 9.881885 1.096846 11.745650 3.924822 11.142814 2.166760 12.014253 3.431203 12.855698 5.407958 6.235799 5.590866 4.535802 5.310454 6.960993 7.496219 4.203118 3.162372 8.086043 8.549411 2.479505 3.720526 10.538832 4.348711 9.300659 0.000000 2.726637 15.496038 5.846624 14.590597 6.784541 7.686017 5.368501 9.106138 4.736258 10.133456 3.463619 11.517092 3.915394 12.427152 2.178036 12.064592 3.457084 13.725099 1.097920 13.383177 2.184356 14.161927 4.713025 14.726958 7.389655 6.850046 7.354889 7.861506 4.879730 5.608533 9.569594 9.162732 4.836915 5.575278 9.873297 10.250327 5.011605 12.255282 2.493072 11.552279 0.000000 15.631465 2.726907 14.964053 5.846788 7.861202 6.883479 9.256038 5.491029 10.329979 4.739317 11.692641 3.463230 12.679809 3.915060 12.138869 2.178491 13.957539 3.457177 13.449535 1.097924 14.306090 2.183977 15.026104 4.713308 8.065455 7.572277 6.909470 7.445641 9.280083 9.692284 5.773043 5.057779 10.092755 10.470989 4.786750 5.539262 12.582446 5.011453 11.552749 2.493919 13.887148 0.000000 2.425417 16.932092 2.069263 14.864429 8.202408 9.145898 6.782893 10.561887 6.031728 11.598817 4.679862 12.979389 3.485670 13.453730 4.902932 13.948781 2.204830 14.779752 4.117928 15.229207 2.707099 15.618074 1.112618 15.390489 8.245173 8.752939 9.302030 8.827342 6.986656 6.334813 10.601558 11.004115 6.775336 6.103125 11.709682 11.328949 3.777133 12.901294 5.980468 13.779677 4.816222 15.997797 0.000000 16.796684 2.425757 14.939936 2.069215 8.971789 8.107379 10.410739 6.669392 11.394264 6.028975 12.796317 4.680320 13.362467 3.485103 13.696116 4.903422 14.699970 2.205088 14.997553 4.117981 15.467354 2.707805 15.394239 1.112588 8.608497 9.098967 8.701777 8.185790 10.882999 10.481308 6.167992 6.833379 11.480340 11.096906 6.813033 6.144073 12.875527 3.775623 13.457872 5.980903 15.720933 4.816700 16.452888 0.000000 0.989027 17.297616 5.090430 15.962491 8.432080 9.319466 6.915532 10.805765 6.226556 11.798025 4.727472 13.233130 4.431579 14.021819 3.927425 13.932249 3.260208 15.364443 2.528984 15.271873 1.986901 15.945673 3.826031 16.248702 8.869330 8.696581 9.103619 9.270671 6.617517 6.839883 11.155442 11.021373 6.590551 6.817276 11.616348 11.741833 5.373416 13.704630 4.640497 13.504959 2.362150 15.862154 3.384895 17.286725 0.000000 17.347277 0.989039 16.227819 5.090606 9.376019 8.463621 10.855353 6.953262 11.863156 6.227602 13.292509 4.727500 14.158182 4.431056 13.907228 3.928064 15.492073 3.260374 15.248422 2.528811 15.995970 1.986659 16.444598 3.826232 9.338207 9.172052 8.715187 8.888251 11.056944 11.199859 6.895784 6.666636 11.685502 11.818280 6.574644 6.807524 13.908256 5.372661 13.412813 4.641400 15.783329 2.362435 17.467628 3.385259 17.666493 0.000000 0.6371220 0.0466454 0.0443453 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= 263 264 264 264 264 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 90670 LenC2= 12330 LenP2D= 38157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.87D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 263 263 263 263 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1074.33575117589 -1074.34603103730 -0.010279861406 -1074.67038903147 -0.324357994169 -1074.71646292291 -0.046073891445 -1074.80412758228 -0.087664659366 -1074.80688152545 -0.002753943177 -1074.80715555356 -0.000274028102 -1074.80720203383 -0.000046480277 -1074.80720970664 -0.000007672808 -1074.80667597076 0.000533735878 -1074.80667641623 -0.000000445467 -1074.80667642092 -0.000000004692 -1074.80667660046 -0.000000179540 -1074.80667661851 -0.000000018047 -1074.80667661909 -0.000000000578 -1074.80667661923 -0.000000000138 -1074.80667661923 -0.000000000001 -1074.80667662 17 1.070619195129e+03 -5.994413391869e+03 2.105251578338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.02121047e-03 -4.04042874e+00 2.98129204e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 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 0.025617285 -0.004222782 -0.009113397 -0.025637451 -0.004036153 0.009175574 -0.029381357 0.069066086 0.006701320 0.029518372 0.068902266 -0.007718310 0.001176666 0.000570831 -0.004662194 -0.001175622 0.000615628 0.004652779 -0.002858991 0.000792454 0.002725859 0.002862788 0.000769754 -0.002731628 -0.000362701 0.000874607 0.006485682 0.000365554 0.000756684 -0.006499590 -0.006289085 0.003799406 0.008590253 0.006292873 0.003656724 -0.008647650 -0.004969073 0.004579514 0.001175258 0.004958245 0.004551603 -0.001240132 -0.002300021 -0.006370713 0.000703431 0.002267953 -0.006395487 -0.000611327 0.001602220 0.003196242 -0.001527103 -0.001581156 0.003229455 0.001486968 0.000223964 0.000624550 -0.000955576 -0.000198417 0.000636521 0.000937943 -0.001150136 -0.001853422 0.000450969 0.001146548 -0.001850703 -0.000414146 0.021496460 -0.059940984 -0.004251118 -0.021611236 -0.059833190 0.005132516 0.000209994 0.001554769 -0.000259648 0.000061843 -0.002158675 0.000131988 -0.000059851 -0.002158244 -0.000087841 -0.000212810 0.001562167 0.000225898 0.000008493 -0.001693972 0.000374182 0.000082294 0.000914842 0.000754968 -0.000082271 0.000903101 -0.000782614 -0.000012075 -0.001699027 -0.000340086 -0.000843779 -0.001459845 -0.002316125 -0.000694388 0.000316403 -0.002966814 0.000851515 -0.001425963 0.002351543 0.000693427 0.000358129 0.002951045 0.000650354 0.000598080 0.000448570 -0.000648861 0.000589844 -0.000464252 -0.002033911 -0.002517153 0.001608168 0.002028150 -0.002544042 -0.001573294 0.004614704 -0.006809881 -0.001218508 -0.004631840 -0.006782688 0.001322460 0.007174777 -0.001328644 -0.002591771 -0.007182722 -0.001275334 0.002608715 -0.000532147 0.001470945 0.000156088 0.000545424 0.001466296 -0.000179055 0.069066086 0.012631404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1074.82106001675 -1074.82170705302 -0.000647036269 -1074.82170095718 0.000006095845 -1074.82171061748 -0.000009660305 -1074.82161022784 0.000100389637 -1074.82160987055 0.000000357295 -1074.82161070644 -0.000000835887 -1074.82161082693 -0.000000120492 -1074.82161090110 -0.000000074176 -1074.82161090310 -0.000000001998 -1074.82161090319 -0.000000000090 -1074.82161090319 0.000000000000 -1074.82161090 12 1.069472030415e+03 -5.942464466614e+03 2.079869608563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.813141 -18.813028 -18.753496 -18.753013 -9.990078 -9.989950 -9.976114 -9.975669 -9.927532 -9.927401 -9.927160 -9.927079 -9.923906 -9.923762 -9.923613 -9.923351 -9.917362 -9.917039 -9.905284 -9.904928 -9.898815 -9.898656 -9.896183 -9.896028 -0.991806 -0.991690 -0.941603 -0.941114 -0.796116 -0.795884 -0.741658 -0.728279 -0.709381 -0.704432 -0.699843 -0.674769 -0.639205 -0.601459 -0.597847 -0.595863 -0.573616 -0.559926 -0.535594 -0.522521 -0.515472 -0.513871 -0.502391 -0.501897 -0.457809 -0.455614 -0.432217 -0.423113 -0.420618 -0.410848 -0.410112 -0.406624 -0.398734 -0.390179 -0.386311 -0.383326 -0.375599 -0.371731 -0.364492 -0.359323 -0.353145 -0.349773 -0.345792 -0.333994 -0.333628 -0.333505 -0.327795 -0.318812 -0.314887 -0.311875 -0.308478 -0.303446 -0.294646 -0.290342 -0.290082 -0.282943 -0.276975 -0.241509 -0.241309 -0.212035 -0.209507 -0.197391 -0.196912 -0.099410 -0.099126 -0.043626 -0.042131 -0.010874 -0.009717 0.014384 0.014444 0.072901 0.074056 0.075836 0.083892 0.093904 0.094448 0.097959 0.108176 0.117018 0.121940 0.124802 0.129863 0.135133 0.137723 0.142634 0.144770 0.148200 0.150824 0.152866 0.157941 0.158418 0.164668 0.175307 0.176109 0.180688 0.183279 0.186131 0.188260 0.201113 0.202351 0.218741 0.221443 0.223866 0.226117 0.240632 0.248010 0.249213 0.252235 0.263009 0.266516 0.272107 0.280232 0.281909 0.287641 0.291788 0.293010 0.294028 0.295308 0.296790 0.299158 0.304003 0.307438 0.314466 0.318835 0.330906 0.341563 0.343444 0.345312 0.355095 0.356719 0.360088 0.369549 0.370498 0.377704 0.381936 0.386740 0.391051 0.392397 0.395796 0.402196 0.405206 0.407558 0.412472 0.413967 0.421060 0.439193 0.441633 0.453716 0.460711 0.460841 0.465924 0.472539 0.477952 0.482709 0.487015 0.499232 0.500969 0.508199 0.523725 0.528541 0.538085 0.553374 0.565851 0.568295 0.584421 0.591190 0.611673 0.617069 0.642023 0.647444 0.650393 0.673086 0.674487 0.686878 0.693761 0.702681 0.720365 0.726249 0.735352 0.736754 0.740415 0.749451 0.750020 0.756709 0.770110 0.799289 0.828431 0.836543 0.849480 0.863353 0.872977 0.876843 0.888355 0.892584 0.898494 0.932680 0.941561 0.954688 0.968410 0.972835 0.982091 0.988211 0.992143 1.005673 1.019312 1.024447 1.045527 1.049406 1.076005 1.081721 1.090231 1.101439 1.134067 1.138756 1.147022 1.149096 1.160447 1.165171 1.175272 1.179621 1.232703 1.247669 1.253881 1.297383 1.328510 1.344269 1.360741 1.392648 1.416019 1.450927 1.523497 1.661125 1.662015 1.715534 1.716305 22.279075 22.309037 22.489958 22.502304 22.520038 22.544872 22.552014 22.570561 22.576710 22.600895 22.644445 22.667864 22.676205 22.676582 22.678542 22.687395 22.692280 22.694094 22.775493 22.776865 41.497641 41.497912 41.535232 41.535757 29.116782 29.116780 29.117651 29.117652 15.956193 15.956198 15.955629 15.955643 15.954597 15.954365 15.954704 15.954835 15.955139 15.952853 15.955145 15.952879 15.953460 15.953526 15.956828 15.956824 15.958038 15.958046 15.958397 15.957643 2.579853 2.579916 2.661933 2.661877 1.546892 1.547072 1.383921 1.515149 1.616134 1.629541 1.615792 1.614882 1.578378 1.502184 1.562722 1.673188 1.708229 1.618098 1.433284 1.173620 1.569144 1.548980 1.514766 1.511924 1.283803 1.351476 0.986949 1.381474 1.428980 1.298483 1.361905 1.197939 1.233403 1.132420 1.251991 1.235602 1.316059 1.403415 1.705541 1.914971 1.575957 1.916994 1.450932 1.749707 1.793606 1.750680 1.512013 1.637110 1.733776 1.477900 1.335794 1.421452 1.424470 1.173311 1.160075 1.016404 1.603639 1.339280 1.339922 1.671816 1.670550 2.284462 2.284468 1.746995 1.747064 1.621748 1.627291 1.710303 1.718256 1.495985 1.495533 1.385641 1.308489 1.018237 1.223548 1.470135 1.241689 1.618343 1.422737 1.208858 1.279368 1.381883 1.453588 1.265304 1.187959 1.273128 1.234788 1.268863 1.282991 1.370068 1.442102 1.426459 1.621935 1.519011 1.373013 1.389852 1.372384 1.159762 1.449266 1.476581 1.371522 1.275027 1.395161 1.331603 1.258007 1.472608 1.540780 1.486119 1.292010 1.367528 1.701434 1.575795 1.283420 1.253379 1.236436 1.216847 1.358086 1.358691 1.799416 1.740987 1.381254 1.364466 1.616385 1.720751 1.842338 1.671710 1.825742 1.747096 1.750753 1.977518 1.653446 1.913734 1.849185 1.928642 1.839107 2.138128 1.800686 1.792839 1.740588 2.018616 2.113922 1.825858 1.700216 2.119835 1.980962 1.809819 2.090012 2.126666 1.881187 2.288305 2.407093 2.057172 2.640370 2.500085 1.859131 1.966197 1.839556 1.927533 2.005994 2.284192 1.597611 1.968292 1.935220 2.208599 1.836093 2.998759 2.902959 2.931534 3.318741 2.463556 2.029468 2.156353 2.415954 2.461686 2.331097 2.585727 2.270895 2.144589 2.232607 2.436719 2.651479 2.425534 2.367993 2.408183 2.267042 2.401797 2.419530 2.880121 2.967424 3.059318 2.715045 2.782580 2.766533 2.838621 2.791101 2.996626 2.969640 2.941012 2.892301 2.937858 2.882880 2.899532 2.882989 2.572940 3.044140 2.950615 2.901835 2.792132 2.850231 2.824037 2.770144 2.764128 2.849383 2.788005 2.733978 2.871775 2.823923 2.612796 2.655458 2.606326 2.778021 2.685632 2.737517 2.726365 2.751409 2.795214 2.803212 2.875065 2.809761 2.879435 2.918300 2.862775 5.012730 5.004128 5.075440 5.075743 57.410154 57.408779 57.415819 57.409176 57.408174 57.405117 57.404796 57.406315 57.406485 57.411190 57.406998 57.398794 57.373892 57.375244 57.394998 57.383203 57.397322 57.397155 57.384695 57.384577 105.845976 105.845955 105.844810 105.844807 1.069472030415D+03 PT8756.400S 2018-02-21T21:51:33.000+01:00 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 O O O O 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 -0.431796 -0.431795 -0.183220 -0.183219 -0.378081 -0.378079 -0.394099 -0.394093 -0.587684 -0.587664 0.548523 0.548513 -0.535592 -0.535575 -0.399137 -0.399148 0.210809 0.210805 -0.406816 -0.406810 0.185929 0.185929 -0.222198 -0.222198 0.205159 0.197565 0.197569 0.205153 0.211916 0.221010 0.221012 0.211908 0.207666 0.218926 0.207664 0.218916 0.282248 0.282250 0.243178 0.243175 0.228407 0.228405 0.213376 0.213376 0.363909 0.363908 0.00000 -9.98995 -9.97611 -9.97567 -9.92753 -9.92740 -9.92716 -9.92708 -9.92391 -9.92376 -9.92361 -9.92335 -9.91736 -9.91704 -9.90528 -9.90493 -9.89882 -9.89866 -9.89618 -9.89603 -0.99181 -0.99169 -0.94160 -0.94111 -0.79612 -0.79588 -0.74166 -0.72828 -0.70938 -0.70443 -0.69984 -0.67477 -0.63920 -0.60146 -0.59785 -0.59586 -0.57362 -0.55993 -0.53559 -0.52252 -0.51547 -0.51387 -0.50239 -0.50190 -0.45781 -0.45561 -0.43222 -0.42311 -0.42062 -0.41085 -0.41011 -0.40662 -0.39873 -0.39018 -0.38631 -0.38333 -0.37560 -0.37173 -0.36449 -0.35932 -0.35315 -0.34977 -0.34579 -0.33399 -0.33363 -0.33351 -0.32779 -0.31881 -0.31489 -0.31188 -0.30848 -0.30345 -0.29465 -0.29034 -0.29008 -0.28294 -0.27697 -0.24151 -0.24131 -0.21204 -0.20951 -0.19739 -0.19691 -0.09941 -0.09913 -0.04363 -0.04213 -0.01087 -0.00972 0.01438 0.01444 0.07290 0.07406 0.07584 0.08389 0.09390 0.09445 0.09796 0.10818 0.11702 0.12194 0.12480 0.12986 0.13513 0.13772 0.14263 0.14477 0.14820 0.15082 0.15287 0.15794 0.15842 0.16467 0.17531 0.17611 0.18069 0.18328 0.18613 0.18826 0.20111 0.20235 0.21874 0.22144 0.22387 0.22612 0.24063 0.24801 0.24921 0.25223 0.26301 0.26652 0.27211 0.28023 0.28191 0.28764 0.29179 0.29301 0.29403 0.29531 0.29679 0.29916 0.30400 0.30744 0.31447 0.31884 0.33091 0.34156 0.34344 0.34531 0.35509 0.35672 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13229 0.85946 0.94731 0.89691 1.06393 1.12213 1.27204 0.31698 0.33063 0.49053 1.13229 0.85946 0.94730 0.89701 1.05341 1.12955 1.27513 0.30440 0.33975 0.49417 1.13256 0.85914 0.97856 0.86633 1.26208 1.11360 0.97951 0.41144 0.26066 0.35704 1.13256 0.85914 0.97857 0.86624 1.24545 1.12616 0.98360 0.39775 0.27038 0.36095 1.17430 0.81422 0.72324 0.62245 0.85813 0.91694 0.87825 0.04728 0.20232 0.13143 1.17430 0.81422 0.72326 0.62221 0.85842 0.91611 0.87864 0.04755 0.20070 0.13297 1.17433 0.81420 0.72569 0.62012 0.85342 0.92055 0.87264 0.05656 0.22535 0.12606 1.17433 0.81420 0.72574 0.62034 0.85292 0.92177 0.87201 0.05557 0.22581 0.12453 1.17426 0.81416 0.72024 0.69575 0.85666 0.93463 0.88429 0.07290 0.27315 0.14844 1.17426 0.81416 0.72024 0.69610 0.85687 0.93360 0.88492 0.07359 0.27020 0.15017 1.17439 0.81395 0.75383 0.39887 0.89366 0.90789 0.78276 -0.11619 -0.30510 0.15607 1.17439 0.81395 0.75383 0.39916 0.89261 0.90893 0.78271 -0.11552 -0.30467 0.15695 1.17439 0.81389 0.75200 0.60165 0.89420 0.95360 0.75806 0.16680 0.21563 0.21496 1.17439 0.81389 0.75165 0.60092 0.89594 0.95361 0.75735 0.16536 0.20402 0.21055 1.17442 0.81400 0.75557 0.55543 0.89703 0.93731 0.76549 0.11558 0.14802 0.21724 1.17442 0.81401 0.75579 0.55739 0.89493 0.93808 0.76556 0.11299 0.16075 0.22338 1.17431 0.81393 0.75127 0.43338 0.90619 0.89640 0.82465 -0.07391 -0.16445 0.19685 1.17431 0.81393 0.75111 0.43536 0.90489 0.89763 0.82483 -0.08402 -0.15773 0.20085 1.17432 0.81413 0.74437 0.53185 0.90613 0.90926 0.82298 0.12380 0.09506 0.25899 1.17432 0.81413 0.74458 0.52915 0.90766 0.90807 0.82246 0.13713 0.08401 0.25573 1.17447 0.81386 0.77287 0.36722 0.76034 0.96876 0.79120 0.02878 -0.01297 0.17213 1.17447 0.81386 0.77281 0.36734 0.76067 0.96906 0.79070 0.02520 -0.01158 0.17344 1.17461 0.81393 0.79198 0.49908 0.93101 0.86607 0.69373 0.18226 0.08653 0.17324 1.17461 0.81393 0.79198 0.49953 0.92671 0.86968 0.69433 0.17940 0.08843 0.17432 0.51337 0.28485 0.51362 0.29416 0.51377 0.29382 0.51330 0.28658 0.51439 0.28045 0.51327 0.26879 0.51358 0.26906 0.51387 0.27913 0.51263 0.28174 0.51310 0.26823 0.51356 0.28142 0.51234 0.27104 0.50944 0.20813 0.50932 0.20866 0.51547 0.24635 0.51555 0.24567 0.51276 0.26654 0.51270 0.26642 0.51119 0.27590 0.51118 0.27566 0.48217 0.15399 0.48216 0.15401 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O 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 -0.432208 -0.432454 -0.220923 -0.220804 -0.368561 -0.368379 -0.388911 -0.387232 -0.574485 -0.574085 0.539874 0.537651 -0.545177 -0.527662 -0.380104 -0.397304 0.241364 0.238857 -0.380888 -0.377239 0.163347 0.164024 -0.212428 -0.212925 0.201774 0.192212 0.192405 0.200122 0.205158 0.217946 0.217365 0.206997 0.205626 0.218665 0.205025 0.216623 0.282432 0.282021 0.238182 0.238779 0.220703 0.220879 0.212904 0.213165 0.363835 0.363833 0.00000 -1.58036299e-01 -4.29597864e+00 -1.03765144e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4017 -10.9193 -0.2637 10.9299 -134.1962 -152.2837 -143.7864 -0.9562 -10.2245 -0.2267 9.2259 -8.8616 -0.3643 -0.9562 -10.2245 -0.2267 -62.4589 -120.3546 -2.9061 -3.7451 -551.5084 -12.6021 0.3311 9.2614 -5.1976 27.1037 -23793.4317 -2106.3161 -491.9747 -135.6490 -1006.6615 -69.9041 -34.9734 -26.3979 -32.3996 -5093.0902 -4638.3199 -373.4540 -19.4241 -85.6835 -20.9923 0 -1074.8216109 6.049E-9 6.169E-6 6.8592383,-6.5883946,-0.2708437,-0.7108988,-7.6016901,-0.1685469 C01 [X(C20H22O4)] -0.1580363 -4.2959786 -0.1037651 @ 0.000007981 0.000001660 0.000010334 -0.000004953 0.000003841 -0.000003907 -0.000001139 0.000002142 -0.000013326 -0.000000606 -0.000002412 -0.000013857 -0.000000619 0.000009172 0.000000520 0.000003869 -0.000010371 -0.000000662 -0.000003778 -0.000001639 -0.000004607 -0.000011729 0.000003219 -0.000002823 0.000002079 0.000012842 0.000011283 0.000006917 -0.000004191 0.000004283 -0.000005591 -0.000007264 0.000000297 -0.000000741 -0.000012908 -0.000005691 0.000012114 0.000006257 -0.000008040 -0.000004537 -0.000000003 0.000004597 -0.000003112 0.000009685 0.000007514 0.000006393 0.000002235 0.000008583 -0.000015880 -0.000003076 -0.000000376 0.000012082 -0.000007560 -0.000007663 0.000005582 0.000007215 0.000005479 -0.000004983 0.000002750 0.000007835 -0.000003228 -0.000002071 0.000000173 0.000000292 -0.000004103 -0.000002370 0.000002893 0.000004584 -0.000012796 -0.000003991 0.000000947 -0.000006997 0.000000401 0.000002134 -0.000006859 0.000000360 0.000005544 0.000009076 0.000001876 -0.000004071 0.000006791 -0.000002846 -0.000006607 -0.000004857 0.000001775 0.000001736 0.000012301 0.000002959 0.000000045 -0.000004797 0.000001384 -0.000000854 -0.000002614 0.000002310 0.000001159 0.000007486 0.000000753 0.000011865 0.000003557 -0.000002382 0.000007145 -0.000006380 0.000000851 -0.000008512 0.000007755 -0.000002350 -0.000009025 -0.000002498 -0.000004436 0.000005680 -0.000009183 -0.000001908 -0.000003787 -0.000011150 0.000006561 -0.000001141 0.000005738 -0.000000512 -0.000004344 0.000009299 -0.000000902 -0.000000798 0.000010437 0.000002233 -0.000002682 0.000008931 -0.000001257 0.000000919 -0.000008538 0.000000043 -0.000000054 -0.000008627 -0.000001543 -0.000003279 -0.000003111 0.000001313 -0.000002025 0.000009464 304.2115999999998 AuxInfo=1/0/N:5,6,7,8,9,10,15,16,19,20,13,14,23,24,11,12,17,18,21,22,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:46OOO1O1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s1s17s19;s2s18s20;s3s17;s4s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s19;s20;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000258725 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,15,16,19,20,13,14,23,24,11,12,17,18,21,22,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:46OOO1O1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s1s17s19;s2s18s20;s3s17;s4s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s19;s20;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11456.inp" -scrdir="/scratch/" chk=000258725-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 000258725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000022 0.103809 0.025443 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.615792e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1718.3012486062 284 664 284 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:5,6,7,8,9,10,15,16,19,20,13,14,23,24,11,12,17,18,21,22,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:46OOO1O1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s1s17s19;s2s18s20;s3s17;s4s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s19;s20;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.931511 0.000000 4.105006 15.622090 0.000000 15.402261 4.105177 13.277348 0.000000 8.028782 8.946805 7.228439 7.908560 0.000000 8.952178 8.026438 8.198373 7.067443 1.545348 0.000000 6.509538 10.429609 6.014866 9.231627 1.544495 2.577519 0.000000 10.433828 6.506581 9.482521 5.823405 2.577039 1.544479 3.958221 0.000000 5.779428 11.447132 5.287532 10.224501 2.579946 3.964613 1.554366 5.156959 0.000000 11.454475 5.779468 10.558432 5.282592 3.964625 2.580360 5.157852 1.554502 6.508661 0.000000 4.259312 12.876533 4.311118 11.546105 3.935678 5.137180 2.559725 6.477958 1.520667 7.717526 0.000000 12.882262 4.259465 11.844239 4.311533 5.136168 3.935533 6.477854 2.559200 7.716113 1.520624 9.020011 0.000000 3.715438 13.667893 2.901323 11.948677 4.824365 5.956746 3.473846 7.302380 2.558731 8.496868 1.410109 9.809452 0.000000 13.590055 3.714887 12.143649 2.900877 5.826632 4.745996 7.196609 3.365346 8.361392 2.556068 9.692653 1.410957 10.343259 0.000000 3.742328 13.571028 5.110917 12.553366 4.725415 5.793664 3.336920 7.169237 2.558972 8.327679 1.423169 9.663306 2.424444 10.487031 0.000000 13.659826 3.742919 12.916172 5.110934 5.923079 4.804318 7.275519 3.446073 8.461088 2.561686 9.780452 1.422303 10.701780 2.424300 10.285288 0.000000 2.419501 15.007373 2.422762 13.246016 6.140609 7.176988 4.702627 8.587001 3.875066 9.705175 2.477765 11.069637 1.420616 11.632810 2.827924 11.957344 0.000000 14.933329 2.419696 13.418706 2.422806 7.065605 6.076922 8.493920 4.620350 9.582376 3.872725 10.962262 2.477956 11.628874 1.419802 11.761833 2.828009 12.946119 0.000000 2.468363 14.906741 4.881511 13.791595 6.050186 7.029254 4.589154 8.461193 3.862640 9.544718 2.472715 10.927668 2.817517 11.752055 1.409061 11.569562 2.460789 13.056600 0.000000 14.988234 2.468184 14.123142 4.881406 7.137078 6.112876 8.552217 4.670006 9.661829 3.865012 11.031929 2.472620 11.944519 2.817182 11.570203 1.409871 13.233564 2.460642 12.880589 0.000000 1.404062 15.581834 3.698276 14.113541 6.655824 7.641175 5.152236 9.098244 4.376066 10.175362 2.855941 11.576694 2.447479 12.280767 2.441706 12.348326 1.424150 13.606985 1.415135 13.659415 0.000000 15.585530 1.404073 14.357274 3.698873 7.639626 6.655554 9.097433 5.151734 10.172689 4.376176 11.575279 2.856098 12.371637 2.447243 12.254582 2.441973 13.692449 1.424711 13.574140 1.414508 14.246387 0.000000 2.841078 15.897479 1.264418 13.813386 7.211673 8.194999 5.844972 9.572700 5.073968 10.649173 3.826007 11.998413 2.517371 12.437772 4.310851 12.985137 1.483029 13.747034 3.825272 14.242389 2.531537 14.597304 0.000000 15.749476 2.841273 13.890462 1.264392 7.995091 7.100435 9.401285 5.709218 10.420415 5.070544 11.795161 3.826482 12.334344 2.516843 12.708652 4.311131 13.656953 1.483222 13.990222 3.825245 14.431882 2.532209 14.339001 0.000000 8.366005 8.828169 7.026372 7.431121 1.109802 2.179881 2.179511 2.805417 2.808707 4.251233 4.222541 5.254689 4.885457 5.689810 5.250080 6.166243 6.272669 6.871274 6.553225 7.267811 6.989155 7.577726 7.191953 7.632164 0.000000 8.375722 8.836590 7.886400 8.255992 1.110467 2.181594 2.180833 2.806154 2.802649 4.257589 4.221126 5.260178 5.300961 6.057414 4.824002 5.810381 6.608446 7.183020 6.214244 6.963758 6.987649 7.577029 7.784653 8.197710 1.776022 0.000000 8.843105 8.375161 8.583686 7.801904 2.181388 1.110363 2.806567 2.181025 4.253102 2.810479 5.258308 4.225648 6.203605 5.262950 5.650899 4.872966 7.311702 6.575688 6.831287 6.252359 7.578320 6.988952 8.427847 7.725871 3.096254 2.538956 0.000000 8.835659 8.364616 7.801740 6.921712 2.180328 1.110010 2.806593 2.179531 4.256620 2.802193 5.259907 4.218649 5.853166 4.834568 6.019670 5.291817 7.010840 6.232352 7.142446 6.588318 7.581192 6.988347 7.884815 7.121413 2.534106 3.096826 1.776207 0.000000 6.354018 10.704284 6.525133 9.807348 2.183469 2.809125 1.109338 4.250641 2.186636 5.279749 2.791391 6.661540 3.877415 7.550434 3.079561 7.325249 4.900811 8.860822 4.276202 8.656801 5.053989 9.347992 6.161941 9.884888 3.097509 2.542816 2.580871 3.131010 0.000000 6.337661 10.702226 5.449281 9.129501 2.184165 2.817724 1.108533 4.256779 2.183477 5.284866 2.784873 6.665354 3.278810 7.266201 3.705649 7.617760 4.432004 8.616171 4.750877 8.909267 5.051531 9.354223 5.388823 9.426690 2.535140 3.098848 3.142487 2.590788 1.775007 0.000000 10.700993 6.336522 9.336175 5.154611 2.809995 2.183486 4.251399 1.108537 5.279557 2.183149 6.661048 2.785225 7.348680 3.119037 7.529611 3.843358 8.687844 4.312846 8.832450 4.861179 9.350214 5.053693 9.564301 5.185360 2.581637 3.131318 3.098514 2.539757 4.788977 4.453362 0.000000 10.711527 6.345658 10.002988 6.282774 2.816145 2.184399 4.255880 1.109186 5.282899 2.186457 6.665293 2.788620 7.635750 3.742804 7.243532 3.236025 8.937057 4.790187 8.587689 4.389577 9.352547 5.049202 10.021000 5.983724 3.140803 2.588591 2.538568 3.098193 4.452583 4.798365 1.774841 0.000000 6.264077 11.344610 6.171162 10.482416 2.794767 4.234934 2.177225 5.257440 1.108562 6.671439 2.168577 7.780277 3.387218 8.506910 2.746194 8.362837 4.594461 9.652977 4.124432 9.515717 4.877949 10.108450 5.874226 10.562178 3.124482 2.558916 4.426333 4.774493 2.530611 3.090226 5.442905 5.147466 0.000000 6.250730 11.339889 5.021138 9.847433 2.794109 4.238833 2.177181 5.260157 1.106976 6.673063 2.164445 7.780937 2.684290 8.252579 3.437798 8.618028 4.093535 9.425793 4.618664 9.743653 4.878833 10.111472 5.059315 10.131212 2.565724 3.111854 4.774568 4.436670 3.092140 2.528865 5.147290 5.447647 1.777932 0.000000 11.357191 6.263140 10.847739 6.233687 4.241316 2.796201 5.263530 2.178889 6.676386 1.107937 7.786432 2.167597 8.659163 3.424921 8.217197 2.696514 9.792623 4.621674 9.388027 4.091036 10.115942 4.876149 10.816713 5.919251 4.775196 4.441097 2.568851 3.113434 5.149658 5.451979 3.090882 2.534246 6.783529 7.013853 0.000000 11.344998 6.254045 10.231777 5.092411 4.232812 2.793560 5.256562 2.175554 6.669091 1.107623 7.778956 2.165867 8.402986 2.729470 8.467674 3.404482 9.562246 4.124498 9.610140 4.595226 10.111131 4.881351 10.391327 5.109348 4.421329 4.773328 3.124391 2.557300 5.441484 5.148038 2.524544 3.090964 7.005564 6.777379 1.778182 0.000000 4.569129 13.357711 2.546736 11.375348 4.773773 5.901624 3.626367 7.148553 2.794191 8.354001 2.187174 9.605641 1.096836 9.997061 3.433654 10.591629 2.151516 11.255903 3.913707 11.786136 3.423959 12.091443 2.679350 11.847080 4.596741 5.363604 6.331082 5.696220 4.285617 3.267054 7.037797 7.565706 3.727877 2.492455 8.650212 8.187640 0.000000 13.210807 4.568241 11.502529 2.545060 5.665316 4.631320 6.954243 3.438808 8.107210 2.790241 9.391504 2.188508 9.907225 1.097052 10.288119 3.433840 11.180364 2.150396 11.513849 3.913555 11.923844 3.423676 11.879811 2.677831 5.395212 6.072208 5.294470 4.501427 7.414546 6.878875 2.971804 4.068877 8.381017 7.907658 3.790904 2.576871 9.473709 0.000000 4.629252 13.146066 6.188820 12.459100 4.557063 5.570980 3.354726 6.869212 2.759472 8.012190 2.181055 9.304488 3.420816 10.231007 1.097010 9.791036 3.924892 11.469034 2.165814 11.063025 3.431012 11.842722 5.407829 12.505329 5.234812 4.444013 5.291760 5.972130 2.866303 3.978385 7.339655 6.803111 2.572845 3.776553 7.809505 8.278704 4.348649 10.146112 0.000000 13.304900 4.629974 12.893832 6.188598 5.809272 4.701742 7.065729 3.546046 8.259003 2.763782 9.520509 2.179830 10.536150 3.420505 9.881885 1.096846 11.745650 3.924822 11.142814 2.166760 12.014253 3.431203 12.855698 5.407957 6.235799 5.590866 4.535802 5.310454 6.960993 7.496220 4.203117 3.162372 8.086044 8.549412 2.479504 3.720525 10.538832 4.348711 9.300660 0.000000 2.726637 15.496039 5.846624 14.590598 6.784541 7.686018 5.368501 9.106138 4.736258 10.133457 3.463619 11.517093 3.915394 12.427152 2.178037 12.064592 3.457083 13.725100 1.097921 13.383176 2.184356 14.161928 4.713025 14.726958 7.389655 6.850046 7.354889 7.861506 4.879730 5.608533 9.569594 9.162733 4.836914 5.575277 9.873297 10.250328 5.011605 12.255282 2.493072 11.552279 0.000000 15.631465 2.726908 14.964054 5.846788 7.861202 6.883479 9.256039 5.491029 10.329979 4.739317 11.692641 3.463230 12.679809 3.915060 12.138869 2.178492 13.957538 3.457177 13.449535 1.097924 14.306090 2.183978 15.026104 4.713309 8.065456 7.572277 6.909470 7.445642 9.280083 9.692284 5.773043 5.057779 10.092755 10.470990 4.786750 5.539262 12.582446 5.011454 11.552749 2.493919 13.887149 0.000000 2.425417 16.932092 2.069262 14.864429 8.202409 9.145898 6.782893 10.561887 6.031728 11.598817 4.679863 12.979389 3.485670 13.453730 4.902933 13.948780 2.204830 14.779753 4.117928 15.229206 2.707099 15.618074 1.112618 15.390489 8.245172 8.752939 9.302030 8.827342 6.986655 6.334812 10.601558 11.004115 6.775336 6.103124 11.709682 11.328949 3.777133 12.901294 5.980468 13.779677 4.816223 15.997797 0.000000 16.796683 2.425756 14.939936 2.069215 8.971788 8.107379 10.410739 6.669392 11.394264 6.028975 12.796317 4.680319 13.362467 3.485102 13.696116 4.903422 14.699969 2.205087 14.997553 4.117980 15.467353 2.707804 15.394239 1.112587 8.608497 9.098966 8.701777 8.185790 10.882999 10.481308 6.167992 6.833379 11.480340 11.096907 6.813032 6.144073 12.875526 3.775623 13.457872 5.980902 15.720933 4.816700 16.452888 0.000000 0.989027 17.297616 5.090430 15.962491 8.432080 9.319465 6.915532 10.805765 6.226556 11.798025 4.727472 13.233130 4.431579 14.021819 3.927425 13.932248 3.260208 15.364443 2.528984 15.271873 1.986902 15.945673 3.826030 16.248702 8.869330 8.696580 9.103619 9.270670 6.617516 6.839883 11.155442 11.021373 6.590550 6.817275 11.616348 11.741833 5.373416 13.704630 4.640496 13.504959 2.362150 15.862153 3.384895 17.286724 0.000000 17.347277 0.989040 16.227819 5.090606 9.376019 8.463621 10.855353 6.953262 11.863156 6.227602 13.292509 4.727501 14.158182 4.431056 13.907228 3.928065 15.492073 3.260374 15.248422 2.528812 15.995969 1.986659 16.444598 3.826233 9.338207 9.172052 8.715187 8.888251 11.056944 11.199859 6.895784 6.666636 11.685502 11.818280 6.574644 6.807524 13.908256 5.372662 13.412813 4.641399 15.783330 2.362435 17.467628 3.385259 17.666492 0.000000 C20H22O4 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 0 304.2115999999998 AuxInfo=1/0/N:5,6,7,8,9,10,15,16,19,20,13,14,23,24,11,12,17,18,21,22,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:46OOO1O1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s1s17s19;s2s18s20;s3s17;s4s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s19;s20;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6371220 0.0466454 0.0443453 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 90670 LenC2= 12330 LenP2D= 38157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.87D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 261 263 263 263 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1074.36682701269 -1074.31349905739 0.053327955301 -1074.64871178723 -0.335212729843 -1074.74745875128 -0.098746964052 -1074.81711488685 -0.069656135564 -1074.82103136222 -0.003916475368 -1074.82143624430 -0.000404882086 -1074.82149420525 -0.000057960944 -1074.82150745387 -0.000013248628 -1074.82164666632 -0.000139212446 -1074.82164829499 -0.000001628667 -1074.82164703354 0.000001261443 -1074.82164940259 -0.000002369047 -1074.82164946188 -0.000000059285 -1074.82164946273 -0.000000000853 -1074.82164946279 -0.000000000060 -1074.82164946282 -0.000000000031 -1074.82164946 17 1.069471887598e+03 -5.942464260628e+03 2.079869474961e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264490 IEndB= 264490 NGot= 402653184 MDV= 402486275 LenX= 402486275 LenY= 402405178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652436 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 570000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 7.65D+02 1.07D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 2.08D+02 2.20D+00. 138 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 1.05D+00 7.10D-02. 138 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 1.02D-03 3.68D-03. 87 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 1.04D-07 2.21D-05. 9 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 6.78D-12 2.23D-07. 2 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 2.17D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 650 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.397 0.801 260.471 -40.892 -0.636 134.252 486.187 3.842 604.336 -102.463 -3.948 228.027 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4891.400S 2018-02-21T22:12:05.000+01:00 -18.81314 -18.81303 -18.75349 -18.75301 -9.99008 -9.98995 -9.97611 -9.97567 -9.92753 -9.92740 -9.92716 -9.92708 -9.92391 -9.92377 -9.92361 -9.92335 -9.91736 -9.91704 -9.90529 -9.90493 -9.89882 -9.89866 -9.89619 -9.89603 -0.99181 -0.99169 -0.94160 -0.94111 -0.79612 -0.79588 -0.74166 -0.72828 -0.70938 -0.70443 -0.69984 -0.67477 -0.63921 -0.60146 -0.59785 -0.59586 -0.57362 -0.55993 -0.53560 -0.52252 -0.51547 -0.51387 -0.50239 -0.50190 -0.45781 -0.45561 -0.43222 -0.42311 -0.42062 -0.41085 -0.41011 -0.40663 -0.39874 -0.39018 -0.38631 -0.38333 -0.37560 -0.37173 -0.36449 -0.35932 -0.35315 -0.34977 -0.34579 -0.33399 -0.33363 -0.33351 -0.32780 -0.31881 -0.31489 -0.31188 -0.30848 -0.30345 -0.29465 -0.29034 -0.29008 -0.28294 -0.27698 -0.24151 -0.24131 -0.21204 -0.20951 -0.19739 -0.19691 -0.09941 -0.09913 -0.04363 -0.04213 -0.01087 -0.00972 0.01438 0.01444 0.07290 0.07406 0.07583 0.08389 0.09390 0.09445 0.09796 0.10817 0.11702 0.12194 0.12480 0.12986 0.13513 0.13772 0.14263 0.14477 0.14820 0.15082 0.15287 0.15794 0.15842 0.16467 0.17530 0.17611 0.18068 0.18328 0.18612 0.18826 0.20111 0.20235 0.21874 0.22144 0.22387 0.22612 0.24063 0.24801 0.24921 0.25222 0.26300 0.26652 0.27211 0.28024 0.28190 0.28764 0.29178 0.29301 0.29403 0.29530 0.29679 0.29915 0.30400 0.30743 0.31446 0.31883 0.33091 0.34156 0.34344 0.34531 0.35510 0.35671 0.36008 0.36956 0.37050 0.37770 0.38194 0.38674 0.39105 0.39240 0.39580 0.40220 0.40522 0.40756 0.41249 0.41397 0.42107 0.43919 0.44164 0.45372 0.46070 0.46084 0.46592 0.47254 0.47795 0.48270 0.48701 0.49923 0.50098 0.50819 0.52372 0.52855 0.53808 0.55337 0.56585 0.56829 0.58442 0.59119 0.61167 0.61707 0.64202 0.64746 0.65040 0.67309 0.67449 0.68688 0.69376 0.70268 0.72036 0.72624 0.73535 0.73675 0.74042 0.74946 0.75002 0.75670 0.77010 0.79929 0.82843 0.83654 0.84948 0.86335 0.87297 0.87684 0.88835 0.89258 0.89849 0.93267 0.94156 0.95468 0.96840 0.97283 0.98209 0.98821 0.99214 1.00567 1.01931 1.02444 1.04552 1.04939 1.07600 1.08172 1.09023 1.10143 1.13406 1.13875 1.14701 1.14910 1.16045 1.16517 1.17527 1.17962 1.23269 1.24767 1.25388 1.29738 1.32851 1.34426 1.36074 1.39264 1.41601 1.45092 1.52349 1.66113 1.66202 1.71553 1.71631 22.27907 22.30904 22.48995 22.50230 22.52003 22.54487 22.55201 22.57056 22.57671 22.60089 22.64444 22.66786 22.67620 22.67657 22.67854 22.68739 22.69228 22.69409 22.77549 22.77686 41.49764 41.49791 41.53523 41.53576 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O 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 -0.432220 -0.432436 -0.220921 -0.220807 -0.368583 -0.368402 -0.388918 -0.387254 -0.574561 -0.574167 0.539894 0.537716 -0.545217 -0.527626 -0.380100 -0.397351 0.241367 0.238844 -0.380909 -0.377217 0.163381 0.163964 -0.212421 -0.212899 0.201785 0.192224 0.192417 0.200134 0.205170 0.217951 0.217380 0.207005 0.205649 0.218683 0.205047 0.216645 0.282427 0.282029 0.238200 0.238783 0.220719 0.220867 0.212900 0.213160 0.363838 0.363831 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O C C C C C C C C C C C C C C C C C C C C -0.068383 -0.068606 -0.220921 -0.220807 0.025426 0.024150 0.034203 0.037130 -0.150228 -0.152475 0.539894 0.537716 -0.262790 -0.245597 -0.141900 -0.158568 0.241367 0.238844 -0.160190 -0.156350 0.163381 0.163964 0.000479 0.000261 0.00000 -1.73231954e-01 -4.29571815e+00 9.04850727e-02 3.18396824e+02 8.01263124e-01 2.60470585e+02 -4.08919936e+01 -6.36028539e-01 1.34251686e+02 -2.9729 -0.0010 0.0006 0.0007 1.7559 5.6010 8.0785 10.9431 20.5936 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.1312 10.4186 19.8152 21.7131 44.0902 57.9169 81.4056 99.2213 113.5562 128.3087 131.2188 136.5163 143.5259 174.7357 176.9616 185.0917 192.9693 212.8412 238.6111 297.6590 299.0589 331.0778 349.9586 363.8355 365.4425 366.6841 368.1142 403.6188 438.9299 447.6175 448.3835 491.5813 504.8734 528.2485 533.5190 587.0904 596.1192 622.4813 623.5733 720.5183 724.2333 727.7587 742.5174 743.7339 749.2724 782.0106 795.8177 799.0244 813.6192 815.3646 862.0998 926.5473 929.7471 938.6159 952.5627 953.9947 955.7700 971.7188 994.3307 1000.8834 1003.4014 1009.7742 1058.2036 1066.1408 1070.5810 1074.7317 1078.5263 1093.2710 1105.6386 1154.0942 1155.1141 1165.0542 1165.4426 1211.3715 1215.1593 1234.9716 1235.8211 1245.1026 1246.1830 1256.9462 1265.0471 1276.4867 1286.8876 1289.8297 1296.1853 1297.8516 1308.7997 1332.6943 1348.2524 1355.7594 1374.9834 1376.1274 1401.2742 1402.2410 1425.3149 1425.6415 1462.8028 1464.0144 1467.5140 1475.1203 1484.6919 1489.9098 1490.1930 1490.5200 1584.9987 1585.4757 1600.1635 1600.3531 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