Gaussian 09 GINC-KIMIK2034 CBGUSER 000283903 EM64L-G09RevD.01 26-Mar-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 240.16939999999988 0 1 AuxInfo=1/0/N:19,17,16,15,14,12,10,9,13,8,18,7,5,11,6,4,3,2,1/CRV:2.3,3.3,11.3,14.3,17.1,18.1/rA:41OO1O1CCCCCCCC3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5s6;s4;s5;s7;s2s6;s8;s11s12;s9;s10;s14;s15s16;s1s3;s18;s5;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4892.inp" -scrdir="/scratch/" chk=000283903.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 000283903 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 16 16 16 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 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 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 18 19 19 19 4 18 11 18 5 6 8 7 9 20 7 11 21 10 22 12 23 24 14 25 26 15 27 28 13 13 29 30 31 32 16 33 34 17 35 36 17 37 38 19 39 40 41 1.4632 1.3749 1.2126 1.2084 1.5579 1.5548 1.5165 1.5604 1.5199 1.1112 1.5611 1.5066 1.1141 1.5223 1.1104 1.5314 1.1103 1.1092 1.5396 1.107 1.1117 1.5401 1.1068 1.1093 1.5143 1.5287 1.1094 1.107 1.1108 1.1118 1.5017 1.1092 1.1104 1.501 1.1104 1.1085 1.3379 1.0912 1.091 1.49 1.1017 1.1014 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 4 1 1 1 5 5 6 4 4 4 7 7 9 4 4 4 7 7 11 5 5 5 6 6 10 4 4 4 12 12 23 5 5 5 14 14 25 7 7 7 15 15 27 2 2 6 8 8 8 13 13 29 11 11 11 12 12 31 9 9 9 16 16 33 10 10 10 17 17 35 14 14 17 15 15 16 1 1 3 18 18 18 39 39 40 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 18 5 6 8 6 8 8 7 9 20 9 20 20 7 11 21 11 21 21 6 10 22 10 22 22 12 23 24 23 24 24 14 25 26 25 26 26 15 27 28 27 28 28 6 13 13 13 29 30 29 30 30 12 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 17 37 37 16 38 38 3 19 19 39 40 41 40 41 41 120.8158 111.2899 104.6505 110.7508 90.354 120.6568 116.7581 88.915 118.7216 110.0796 116.5906 111.7196 109.4604 88.9961 118.8937 111.2239 115.7417 112.7111 108.3307 90.0281 116.2549 111.7967 116.7002 111.48 109.4596 109.9904 110.388 110.2223 111.0476 110.1523 104.9417 111.9296 110.9987 108.6935 109.6001 109.27 106.1663 111.6837 111.0164 108.9903 109.1631 110.1176 105.6986 120.7108 120.3012 118.9878 110.9627 109.6899 110.1332 110.0368 109.8282 106.074 114.3873 108.8336 107.7638 110.4161 110.4171 104.5248 112.762 108.9161 109.7455 109.6225 110.2706 105.2417 112.17 109.3998 109.2537 110.2526 109.9768 105.5706 125.5973 114.1833 120.2194 125.0642 114.3627 120.5622 122.6962 108.6416 128.6621 112.5219 110.6881 110.722 107.7865 107.8424 107.0619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 18 18 18 4 4 1 1 1 6 6 6 8 8 8 1 1 1 5 5 5 8 8 8 1 1 1 5 5 5 6 6 6 4 4 4 9 9 9 20 20 20 4 4 4 7 7 7 20 20 20 4 4 4 11 11 11 21 21 21 4 4 7 7 21 21 5 5 5 6 6 6 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 2 2 2 6 6 6 8 8 8 29 29 29 30 30 30 9 9 33 33 34 34 10 10 35 35 36 36 14 14 37 37 1 1 1 3 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 4 4 4 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 5 6 8 3 19 7 9 20 7 9 20 7 9 20 7 11 21 7 11 21 7 11 21 12 23 24 12 23 24 12 23 24 6 10 22 6 10 22 6 10 22 14 25 26 14 25 26 14 25 26 5 10 22 5 10 22 5 10 22 2 13 2 13 2 13 15 27 28 15 27 28 15 27 28 13 29 30 13 29 30 13 29 30 16 33 34 16 33 34 16 33 34 17 35 36 17 35 36 17 35 36 12 31 32 12 31 32 11 31 32 11 31 32 11 31 32 17 37 17 37 17 37 16 38 16 38 16 38 15 38 15 38 39 40 41 39 40 41 -71.7768 -168.0185 65.3487 -1.3967 178.695 -115.7756 124.2162 -2.9976 -9.8816 -129.8897 102.8965 111.9244 -8.0838 -135.2975 122.0189 -118.8721 7.975 9.8764 128.9854 -104.1675 -115.1652 3.9438 130.791 80.5099 -42.3722 -157.8426 -146.9633 90.1546 -25.3158 -39.0901 -161.9722 82.5574 9.841 129.9238 -103.3981 131.7122 -108.2049 18.4732 -101.3872 18.6956 145.3737 179.1654 56.354 -60.0511 74.6793 -48.1321 -164.5372 -53.3293 -176.1407 67.4542 -9.8601 -129.557 103.6695 -131.7342 108.5689 -18.2046 102.7941 -16.9028 -143.6763 -171.131 8.6834 -67.015 112.7994 60.6671 -119.5185 56.4236 -65.6624 178.3129 160.8239 38.7379 -77.2868 -71.4114 166.5027 50.478 63.4483 -58.3407 -174.726 -174.0583 64.1526 -52.2326 -58.2409 179.97 63.5848 -75.0358 163.0424 48.3171 48.566 -73.3558 171.9189 164.5158 42.594 -72.1313 46.7106 -75.9587 168.9257 169.8559 47.1865 -67.929 -74.527 162.8037 47.6882 -164.857 -40.8492 71.9513 15.3279 139.3356 -107.8639 -51.7434 -174.9012 70.0051 69.8427 -53.3152 -168.4089 -173.7472 63.095 -51.9987 83.3734 -96.525 -155.1042 24.9974 -39.6873 140.4143 -91.5104 87.2909 30.6749 -150.5237 146.6867 -34.5119 -0.9984 -179.7303 178.8944 0.1625 1.1846 -119.4842 121.9491 -178.7165 60.6146 -57.952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11635 LenP2D= 38040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.78D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00248 0.00403 0.00618 0.00696 0.00897 0.01083 0.01247 0.01347 0.01456 0.01516 0.01810 0.02179 0.02314 0.02614 0.02802 0.03013 0.03076 0.03326 0.03444 0.03490 0.03689 0.04288 0.04331 0.04499 0.04656 0.04817 0.04861 0.04918 0.05002 0.05163 0.05302 0.05418 0.05811 0.05864 0.06182 0.06263 0.06450 0.07025 0.07295 0.07389 0.07661 0.07938 0.07985 0.08133 0.08356 0.08469 0.08567 0.09102 0.09399 0.09432 0.09495 0.09572 0.10471 0.10825 0.11462 0.12138 0.12689 0.13334 0.14982 0.15270 0.15292 0.15880 0.16017 0.16039 0.16371 0.16642 0.18354 0.18973 0.19581 0.22253 0.23061 0.23735 0.24853 0.25010 0.25491 0.25914 0.27680 0.27931 0.28221 0.28363 0.28907 0.29311 0.29680 0.30196 0.30601 0.31180 0.31376 0.32021 0.32249 0.32436 0.32476 0.32515 0.32541 0.32558 0.32586 0.32640 0.32657 0.32687 0.32720 0.32761 0.32767 0.32856 0.32925 0.32944 0.33214 0.33510 0.33526 0.33592 0.33908 0.34691 0.34704 0.37385 0.51119 0.55994 0.87110 1.00300 RFO step: Lambda=-1.31853675D-07. 1 2 0.00066477 0.00000025 0.00000167 0.00000166 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.84566 2.63843 2.38737 2.36936 2.98031 2.94138 2.90779 2.98329 2.90813 2.09695 3.00164 2.86732 2.08819 2.90742 2.09046 2.91848 2.08558 2.09233 2.94705 2.09414 2.08975 2.94786 2.09479 2.09278 2.89409 2.92457 2.09195 2.08969 2.08763 2.10068 2.87794 2.09115 2.09461 2.86536 2.09197 2.09180 2.57385 2.07922 2.07875 2.86353 2.07725 2.08655 2.08597 2.07895 2.02942 1.88326 1.91028 1.56609 2.05876 1.98660 1.53480 2.09138 1.88826 2.09651 1.90421 1.91392 1.54138 2.10640 1.92934 2.06447 1.89474 1.89916 1.54520 2.09485 1.90593 2.03556 1.93299 1.92006 1.93204 1.91113 1.90272 1.95577 1.90016 1.86000 1.99122 1.91947 1.88193 1.88919 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1.54138 2.10644 1.92922 2.06485 1.89448 1.89910 1.54524 2.09485 1.90579 2.03574 1.93294 1.92003 1.93216 1.91119 1.90266 1.95585 1.90005 1.85990 1.99134 1.91940 1.88193 1.88925 1.91036 1.86779 1.98013 1.91094 1.90127 1.88614 1.92372 1.85764 2.10233 2.11692 2.06361 1.92434 1.91475 1.92292 1.92081 1.91179 1.86847 1.98027 1.88281 1.87044 1.96542 1.90361 1.85485 1.98964 1.88601 1.89563 1.90041 1.93083 1.85616 1.97777 1.88864 1.89220 1.91283 1.92462 1.86397 2.19364 2.02517 2.06403 2.16970 2.03979 2.07259 2.16252 1.93405 2.18657 1.94576 1.90719 1.90872 1.91390 1.91699 1.86969 -1.09573 -2.82109 1.29166 0.00970 -3.14151 -2.22728 1.89293 -0.31718 -0.30932 -2.47230 1.60078 1.73404 -0.42894 -2.63904 2.36014 -1.78868 0.45435 0.30731 2.44167 -1.59848 -1.79939 0.33497 2.57800 1.30526 -0.85974 -2.88831 -2.60497 1.51322 -0.51535 -0.80318 -2.96818 1.28644 0.30300 2.40117 -1.64289 2.46154 -1.72348 0.51565 -1.59143 0.50674 2.74587 3.07125 0.94482 -1.08598 1.21183 -0.91459 -2.94540 -1.01390 -3.14032 1.11206 -0.30706 -2.45685 1.61278 -2.47722 1.65617 -0.55738 1.63233 -0.51747 -2.73102 3.00461 -0.16406 -1.42313 1.69139 0.74823 -2.42043 0.88975 -1.21873 3.03951 2.72035 0.61187 -1.41307 -1.34291 2.83179 0.80684 1.12596 -0.99221 -3.04498 -3.01803 1.14698 -0.90578 -0.96522 -3.08339 1.14702 -1.28914 2.87894 0.87223 0.85381 -1.26130 3.01517 2.88382 0.76872 -1.23799 0.86968 -1.25537 3.01232 2.99208 0.86703 -1.14846 -1.26770 2.89044 0.87494 -2.70344 -0.51347 1.47743 0.46546 2.65543 -1.63686 -0.94434 -3.08944 1.13912 1.17023 -0.97488 -3.02950 -3.06321 1.07487 -0.97975 1.45216 -1.66063 -2.72394 0.44645 -0.69009 2.48030 -1.59545 1.49492 0.51601 -2.67680 2.56314 -0.62968 -0.01883 -3.10831 3.09338 0.00391 0.02746 -2.09092 2.15076 -3.12391 1.04090 -1.00061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000016 0.003356 0.000665 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.984331e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 18 19 19 19 4 18 11 18 5 6 8 7 9 20 7 11 21 10 22 12 23 24 14 25 26 15 27 28 13 13 29 30 31 32 16 33 34 17 35 36 17 37 38 19 39 40 41 1.5059 1.3962 1.2633 1.2538 1.5771 1.5565 1.5387 1.5787 1.5389 1.1097 1.5884 1.5173 1.105 1.5385 1.1062 1.5444 1.1036 1.1072 1.5595 1.1082 1.1058 1.5599 1.1085 1.1075 1.5315 1.5476 1.107 1.1058 1.1047 1.1116 1.5229 1.1066 1.1084 1.5163 1.107 1.1069 1.362 1.1003 1.1 1.5153 1.0992 1.1042 1.1038 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 4 1 1 1 5 5 6 4 4 4 7 7 9 4 4 4 7 7 11 5 5 5 6 6 10 4 4 4 12 12 23 5 5 5 14 14 25 7 7 7 15 15 27 2 2 6 8 8 8 13 13 29 11 11 11 12 12 31 9 9 9 16 16 33 10 10 10 17 17 35 14 14 17 15 15 16 1 1 3 18 18 18 39 39 40 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 18 5 6 8 6 8 8 7 9 20 9 20 20 7 11 21 11 21 21 6 10 22 10 22 22 12 23 24 23 24 24 14 25 26 25 26 26 15 27 28 27 28 28 6 13 13 13 29 30 29 30 30 12 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 17 37 37 16 38 38 3 19 19 39 40 41 40 41 41 119.1153 116.2772 107.9028 109.451 89.7302 117.9581 113.8237 87.9373 119.8274 108.1896 120.1213 109.1031 109.6596 88.3147 120.688 110.543 118.2852 108.5606 108.8138 88.5332 120.026 109.202 116.6292 110.7524 110.0112 110.6977 109.4998 109.018 112.0573 108.8711 106.5699 114.0883 109.9773 107.8269 108.2424 109.4535 107.0258 113.464 109.4845 108.9323 108.0609 110.2206 106.4376 120.446 121.2847 118.2505 110.2571 109.6979 110.1787 110.0562 109.5422 107.0545 113.466 107.873 107.158 112.616 109.0721 106.2751 113.999 108.0609 108.6082 108.8826 110.6272 106.3553 113.32 108.2091 108.4114 109.5945 110.2762 106.8003 125.686 116.0344 118.26 124.3096 116.8783 118.749 123.8948 110.8159 125.287 111.4807 109.2715 109.3582 109.664 109.8388 107.1249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 18 18 18 4 4 1 1 1 6 6 6 8 8 8 1 1 1 5 5 5 8 8 8 1 1 1 5 5 5 6 6 6 4 4 4 9 9 9 20 20 20 4 4 4 7 7 7 20 20 20 4 4 4 11 11 11 21 21 21 4 4 7 7 21 21 5 5 5 6 6 6 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 2 2 2 6 6 6 8 8 8 29 29 29 30 30 30 9 9 33 33 34 34 10 10 35 35 36 36 14 14 37 37 1 1 1 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 4 4 4 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 5 6 8 3 19 7 9 20 7 9 20 7 9 20 7 11 21 7 11 21 7 11 21 12 23 24 12 23 24 12 23 24 6 10 22 6 10 22 6 10 22 14 25 26 14 25 26 14 25 26 5 10 22 5 10 22 5 10 22 2 13 2 13 2 13 15 27 28 15 27 28 15 27 28 13 29 30 13 29 30 13 29 30 16 33 34 16 33 34 16 33 34 17 35 36 17 35 36 17 35 36 12 31 32 12 31 32 11 31 32 11 31 32 11 31 32 17 37 17 37 17 37 16 38 16 38 16 38 15 38 15 38 39 40 41 39 40 -62.7536 -161.6113 74.0381 0.5343 -179.9889 -127.647 108.4225 -18.2037 -17.7391 -141.6696 91.7042 99.313 -24.6175 -151.2437 135.2509 -102.4863 26.0401 17.6231 139.886 -91.5877 -103.0688 19.1941 147.7204 74.7555 -49.277 -165.5124 -149.2731 86.6944 -29.541 -46.0624 -170.0949 73.6697 17.3772 137.5798 -94.1172 141.0546 -98.7428 29.5602 -91.1706 29.0321 157.335 175.962 54.1337 -62.2362 69.4228 -52.4056 -168.7754 -58.0983 -179.9266 63.7035 -17.6107 -140.78 92.396 -141.9423 94.8885 -31.9355 93.5168 -29.6525 -156.4765 172.2193 -9.3395 -81.4895 96.9517 42.9267 -138.6321 50.9999 -69.8029 174.177 155.875 35.0722 -80.9479 -76.9357 162.2616 46.2415 64.5401 -56.819 -174.4289 -172.9053 65.7357 -51.8743 -55.2802 -176.6392 65.7508 -73.8739 164.9416 49.9605 48.9052 -72.2793 172.7395 165.225 44.0405 -70.9407 49.807 -71.9457 172.5745 171.4087 49.656 -65.8238 -72.6597 165.5875 50.1077 -154.9839 -29.5004 84.5625 26.5886 152.0721 -93.865 -54.0651 -176.9732 65.2999 67.0805 -55.8276 -173.5545 -175.4754 61.6165 -56.1104 83.2257 -95.127 -156.0475 25.5998 -39.5124 142.1349 -91.3912 85.6771 29.5833 -153.3484 146.8791 -36.0526 -1.0847 -178.102 177.2348 0.2175 1.5449 -119.8328 123.201 -178.9871 59.6353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:19,17,16,15,14,12,10,9,13,8,18,7,5,11,6,4,3,2,1/CRV:2.3,3.3,11.3,14.3,17.1,18.1/rA:41OO1O1CCCCCCCC3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5s6;s4;s5;s7;s2s6;s8;s11s12;s9;s10;s14;s15s16;s1s3;s18;s5;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.583024 0.000000 2.268338 6.498621 0.000000 1.463166 3.744629 2.787642 0.000000 2.494594 4.335844 3.170985 1.557852 0.000000 2.389377 2.367726 4.259400 1.554827 2.207786 0.000000 3.222429 3.127475 4.566798 2.183942 1.560371 1.561143 0.000000 2.452163 4.167214 3.013496 1.516538 2.671345 2.615453 3.309525 0.000000 3.691717 5.297280 3.530967 2.648188 1.519946 3.483177 2.620721 3.067313 0.000000 4.081300 3.785835 5.500685 3.446463 2.617941 2.624906 1.522280 4.754244 3.655513 0.000000 3.547458 1.212611 5.359239 2.636451 3.465133 1.506558 2.598049 2.967193 4.429752 3.643258 0.000000 3.136802 3.667581 4.194567 2.496563 3.890276 2.899147 4.051060 1.531364 4.476794 5.433029 2.557622 0.000000 3.909972 2.369901 5.356096 2.998814 4.125259 2.602689 3.700386 2.521275 4.784474 4.981230 1.514289 1.528651 0.000000 4.888950 6.214378 4.648392 3.986716 2.535436 4.542059 3.276658 4.595223 1.539583 3.759409 5.544220 5.967198 6.111474 0.000000 5.024232 5.180139 5.932823 4.375882 3.086784 3.944986 2.534075 5.610717 3.614684 1.540056 4.998478 6.549336 6.211115 3.074363 0.000000 5.671154 5.864772 5.892843 4.604512 3.181782 4.680462 3.189854 5.272573 2.532644 3.382649 5.466226 6.433067 6.213333 1.501660 2.519970 0.000000 5.730971 5.420141 6.381591 4.765288 3.395926 4.449023 2.891339 5.693521 3.333817 2.523769 5.242774 6.684911 6.266542 2.526601 1.501006 1.337868 0.000000 1.374891 5.928973 1.208363 2.468255 3.146306 3.699939 4.276579 3.053611 3.986015 5.080183 4.849057 3.947302 5.010271 5.110833 5.745957 6.176598 6.422274 0.000000 2.328079 6.759959 2.435095 3.725999 4.419701 4.656322 5.369347 4.374303 5.391109 5.915578 5.780739 4.969590 6.011123 6.385814 6.630900 7.422275 7.522151 1.489968 0.000000 2.491980 5.077537 2.999654 2.202320 1.111169 2.833596 2.225470 3.476322 2.161082 2.693603 4.268656 4.688913 5.034693 2.725246 2.942743 3.527620 3.609861 2.879907 3.945805 0.000000 2.364578 2.693869 4.526078 2.216537 2.858256 1.114145 2.240881 3.424106 4.306906 2.718144 2.137014 3.544617 3.311471 5.241276 4.151344 5.391552 4.970946 3.707476 4.328712 3.107855 0.000000 4.101910 3.041320 5.257514 2.830031 2.225840 2.222520 1.110373 3.539520 2.700113 2.162518 2.668406 4.201236 3.612504 3.264496 2.871664 2.842410 2.662684 5.125182 6.325219 3.092398 3.095955 0.000000 2.591533 5.240212 2.344456 2.169291 3.188110 3.540617 4.167436 1.110291 3.385767 5.540283 4.030496 2.190683 3.491339 4.898474 6.264256 5.824939 6.377519 2.660386 3.972095 3.772079 4.198895 4.483950 0.000000 3.382530 4.345104 3.635157 2.166331 2.759820 3.065310 3.335368 1.109160 2.649971 4.845893 3.249978 2.178451 2.758744 4.135117 5.518253 4.718687 5.307682 3.918520 5.329587 3.735159 4.061042 3.237960 1.760121 0.000000 4.201644 4.984730 4.191881 2.910966 2.177550 3.574507 2.815823 2.908982 1.107044 4.048971 4.154394 4.162517 4.308951 2.177003 4.145485 2.702505 3.573925 4.645030 6.101793 3.091309 4.571521 2.487687 3.390363 2.140955 0.000000 3.680491 6.065071 2.853000 2.903252 2.151543 4.104483 3.537942 3.041579 1.111666 4.589247 5.069529 4.562074 5.194575 2.176184 4.548545 3.465077 4.358793 3.601025 5.024045 2.531197 4.864503 3.728439 2.976428 2.719860 1.773878 0.000000 3.761036 4.133026 5.333237 3.538287 2.939986 2.762725 2.179671 4.993907 4.214883 1.106838 3.948411 5.613826 5.308168 4.405493 2.171625 4.281227 3.462127 4.725107 5.312471 2.681083 2.422568 3.083417 5.679189 5.309678 4.767966 4.985967 0.000000 4.865267 3.403635 6.471219 4.167666 3.551916 3.013684 2.155684 5.359275 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3.769038 4.409571 3.145901 3.851516 5.454146 4.859809 4.003725 5.064929 5.113336 6.101456 6.254567 6.644100 0.000000 2.397753 6.743610 2.462376 3.818211 4.573383 4.831326 5.663233 4.463504 5.317052 6.540844 5.816055 5.001724 6.063105 6.478374 7.234644 7.645787 7.949538 1.515315 0.000000 2.634217 5.028841 3.069839 2.193451 1.109659 2.702471 2.206858 3.530782 2.179136 2.790127 4.202588 4.722247 5.017239 2.835945 3.102901 3.672087 3.779051 3.027246 4.200967 0.000000 2.500822 2.632758 4.558442 2.202481 2.720248 1.105024 2.204878 3.478272 4.242378 2.720348 2.145873 3.726541 3.432882 5.156235 4.099240 5.411959 5.014545 3.801913 4.591971 2.771145 0.000000 4.144821 3.468279 5.113089 2.714394 2.205620 2.234268 1.106226 3.174654 2.795387 2.180753 2.792133 3.935234 3.438137 3.417846 2.982982 3.060918 2.871411 5.093803 6.444342 3.086844 3.097313 0.000000 2.640513 5.309774 2.581861 2.172435 3.140042 3.529696 4.023156 1.103641 3.258464 5.516662 4.047668 2.209828 3.510718 4.812324 6.243468 5.631968 6.230512 2.784539 4.077854 3.857298 4.282745 4.079157 0.000000 3.428525 4.427446 3.859029 2.168867 2.731846 2.945685 3.038741 1.107212 2.800411 4.562893 3.232259 2.171917 2.723679 4.199864 5.304103 4.566808 5.059156 4.039626 5.448069 3.776323 3.981221 2.680684 1.772262 0.000000 4.167116 5.661867 3.808276 2.930440 2.182108 3.762281 2.925212 2.833074 1.108172 4.118727 4.612130 4.244059 4.634840 2.177637 4.192816 2.738281 3.635363 4.418915 5.931288 3.098598 4.623281 2.604851 3.039111 2.163863 0.000000 3.603293 6.470188 2.456725 2.953646 2.152477 4.181830 3.594480 3.244645 1.105849 4.640206 5.367737 4.785457 5.523217 2.191732 4.587581 3.509525 4.419629 3.339598 4.760110 2.508302 4.744117 3.795724 3.011637 3.151749 1.780053 0.000000 4.285423 3.877756 5.681405 3.697158 3.042132 2.746816 2.175696 5.043765 4.286714 1.108515 3.786356 5.671250 5.179512 4.453395 2.175873 4.330049 3.495827 5.256088 6.133025 2.782185 2.349682 3.077561 5.820833 5.144268 4.850634 5.047991 0.000000 5.256959 3.444571 6.634686 4.239420 3.610920 3.075140 2.167761 5.203519 4.569470 1.107451 3.564121 5.690478 4.843039 4.647540 2.203194 3.985693 2.936470 6.342898 7.414129 3.848800 3.184112 2.419433 6.142235 4.984472 4.769402 5.556119 1.774829 0.000000 2.765842 3.921633 4.282383 2.752172 4.309398 3.155822 4.469825 2.182465 5.160846 5.792672 2.890323 1.107013 2.189902 6.653949 7.014772 7.174616 7.337905 3.641972 4.350625 4.890022 3.653645 4.655905 2.587361 3.089111 4.996311 5.213809 5.848138 6.133705 0.000000 4.041851 4.575039 4.938510 3.496084 4.796310 4.002429 4.912446 2.187739 5.212117 6.373541 3.516525 1.105816 2.182397 6.694842 7.456465 7.080532 7.420145 4.715078 5.673886 5.647444 4.829255 4.696187 2.507916 2.549163 4.684264 5.311250 6.715863 6.612566 1.779423 0.000000 4.662314 2.584324 6.412249 4.026388 5.244465 3.475153 4.607055 3.517947 6.141632 5.690039 2.145778 2.220464 1.104724 7.411659 7.078491 7.410033 7.279545 5.842551 6.667109 6.005893 4.099904 4.430572 4.391637 3.766500 5.730528 6.599267 5.932107 5.554400 2.542108 2.569457 0.000000 4.633009 2.898980 5.971326 3.507876 4.353790 3.122523 3.684751 2.812770 4.943788 4.901021 2.141415 2.180628 1.111634 6.108416 6.070917 5.968392 5.965130 5.715035 6.863311 5.315097 4.087591 3.157107 3.784639 2.541221 4.337278 5.538156 5.445744 4.788892 3.098824 2.484074 1.773265 0.000000 5.746154 7.660511 4.768193 4.855557 3.512770 5.614859 4.404517 5.207461 2.174090 4.908265 6.759232 6.700226 7.080061 1.106591 4.125431 2.152838 3.405296 5.621543 6.972324 3.747916 6.168144 4.348761 5.194828 4.713552 2.569176 2.402878 5.554167 5.717074 7.308864 7.193722 8.183862 6.811810 0.000000 5.005925 6.923788 4.464548 4.297764 2.763446 4.815994 3.597500 5.155363 2.182621 3.737610 6.155702 6.576912 6.826174 1.108420 2.873350 2.176536 2.803966 5.016496 6.231557 2.545343 5.092979 3.945553 5.311972 4.915760 3.084271 2.584688 4.151860 4.699292 7.009448 7.303878 7.901600 6.761927 1.773111 0.000000 5.101347 5.883585 5.490494 4.390334 2.969040 4.194758 2.918981 5.590523 3.385094 2.176732 5.467666 6.710020 6.543261 2.741656 1.107022 2.713497 2.156494 5.570610 6.632697 2.561791 4.178112 3.521276 6.093991 5.441467 4.161599 4.115141 2.417028 3.088765 7.061749 7.622117 7.504059 6.565987 3.721096 2.151682 0.000000 6.325322 5.822498 7.085525 5.478823 4.244744 4.814059 3.520774 6.612770 4.762975 2.179325 5.758143 7.502247 6.972718 4.079142 1.106935 3.378868 2.165117 7.037992 8.073226 4.052010 4.759035 3.896184 7.311489 6.348834 5.281971 5.661986 2.526686 2.457188 7.918569 8.421466 7.815871 6.888023 5.028650 3.737065 1.777407 0.000000 6.684524 7.044284 6.423214 5.412035 4.115659 5.606868 4.124938 5.661470 3.198324 4.355242 6.395583 6.887203 6.770108 2.236266 3.525245 1.100275 2.117735 7.021612 8.463987 4.652374 6.292809 3.618071 6.042966 4.856682 3.018877 4.044781 5.323327 4.740773 7.702739 7.362339 7.803014 6.219492 2.407301 3.068431 3.791710 4.248870 0.000000 6.937869 6.110365 7.394602 5.686165 4.442245 5.225916 3.685836 6.307390 4.348506 3.118614 5.877548 7.245119 6.678223 3.545492 2.239940 2.122831 1.100026 7.624877 8.941477 4.798395 5.675678 3.329130 7.003025 5.652186 4.384638 5.395942 4.092783 3.098386 7.966204 7.928890 7.578591 6.210878 4.257626 3.865880 3.093070 2.477927 2.412064 0.000000 2.430638 6.267027 3.341859 3.936062 4.861566 4.638304 5.689970 4.676546 5.851592 6.477219 5.478759 4.932568 5.828225 7.026922 7.349732 8.055693 8.193463 2.173570 1.099234 4.489027 4.229293 6.522874 4.500851 5.719466 6.432630 5.463398 5.953987 7.255748 4.129750 5.682339 6.299123 6.742588 7.644309 6.765210 6.838525 8.114732 8.917104 9.132070 0.000000 3.128543 7.452728 2.799340 4.464213 4.899494 5.436753 6.070402 5.279662 5.566245 6.768352 6.575532 5.974527 6.968703 6.522057 7.280552 7.765526 8.066605 2.149362 1.104153 4.307631 5.091468 6.926979 4.887923 6.181637 6.329660 4.954557 6.284543 7.717873 5.387162 6.682343 7.624446 7.728101 6.971261 6.108872 6.544237 8.056720 8.632153 9.103816 1.801198 0.000000 3.150897 7.448169 2.787477 4.482808 5.346200 5.615696 6.488473 4.801603 5.911980 7.487819 6.462482 5.238436 6.474774 7.146945 8.179178 8.367305 8.783826 2.150245 1.103848 5.101966 5.495529 7.168260 4.216868 5.799343 6.414490 5.233367 7.150828 8.341477 4.545047 5.722909 7.016852 7.264726 7.526281 6.990860 7.587572 9.063139 9.106333 9.771951 1.802882 1.776347 0.000000 0.4453340 0.3242601 0.2354311 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= 229 230 230 230 230 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11584 LenP2D= 37722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.34D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -846.966823473391 -847.122178212288 -0.155354738897 -847.258542065348 -0.136363853060 -846.341736233865 0.916805831483 -847.327149076547 -0.985412842682 -847.414481627231 -0.087332550683 -847.420047244015 -0.005565616785 -847.420337147082 -0.000289903066 -847.420398468384 -0.000061321302 -847.420409859002 -0.000011390618 -847.420351181872 0.000058677130 -847.420352190081 -0.000001008209 -847.420351872371 0.000000317711 -847.420352362747 -0.000000490376 -847.420352376001 -0.000000013254 -847.420352378177 -0.000000002176 -847.420352378452 -0.000000000275 -847.420352378463 -0.000000000011 -847.420352378476 -0.000000000013 -847.420352378 19 8.441811281800e+02 -5.086333803013e+03 1.839481345531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.26158833e-01 6.17133001e-01 -7.19173824e-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 8 8 8 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 -0.011297620 -0.013849290 -0.015636879 0.031865334 -0.066883014 -0.021848423 0.016035893 0.050226961 0.047316466 0.002276802 0.000825723 -0.005103810 0.003064587 -0.000634026 0.005177192 -0.004991863 0.000526014 0.001167730 0.005967203 -0.003331566 -0.005420639 -0.003504945 0.006718919 0.012414163 -0.007323579 0.012476461 0.004733157 0.001709357 -0.011086637 -0.005230967 -0.026469150 0.048717503 0.014916659 -0.008738246 0.002434469 0.003692556 -0.009709436 -0.005196384 0.010872886 0.002331503 0.013147414 0.001493247 0.004456174 0.007517157 -0.010777901 0.003130560 0.010785322 0.016008715 0.010696716 -0.011144301 -0.015339899 -0.012422976 -0.034735435 -0.036564583 -0.011998703 0.005429093 -0.016058901 -0.000766466 -0.002707258 0.001807459 0.003215517 0.001908362 0.005065919 -0.002326796 0.002818203 -0.002388235 0.003001324 -0.003817187 -0.001715132 -0.000894153 -0.002636280 -0.001563018 0.001350239 -0.001305941 -0.000155438 0.001014928 -0.001104003 -0.000842826 -0.001838459 0.001543513 0.000076251 0.000206606 0.000301928 0.000283893 0.001242001 0.000245542 -0.000103223 0.000197761 -0.000214361 -0.000168379 0.003741330 0.000189672 -0.001889077 0.000826839 0.001723651 -0.000870589 0.000111919 -0.001980344 0.000029155 -0.002598263 -0.000702239 0.000759679 -0.001061477 -0.001743221 0.001236842 -0.000616986 -0.000475589 0.000516250 0.004064493 -0.004588567 0.003948619 0.003915406 -0.004336309 0.004696139 0.002006235 -0.000450546 0.002910081 0.001119712 0.002987083 0.000636008 -0.000989321 0.002399508 0.001918853 0.066883014 0.012944877 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -847.438285785398 -847.438328939549 -0.000043154150 -847.438327506529 0.000001433019 -847.438329471356 -0.000001964827 -847.438329556373 -0.000000085017 -847.438329584101 -0.000000027728 -847.438329586242 -0.000000002141 -847.438329586425 -0.000000000183 -847.438329586446 -0.000000000021 -847.438329586465 -0.000000000019 -847.438329586 10 8.431925548481e+02 -5.035189802001e+03 1.814498255334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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-0.02727 -0.14872 -0.02904 0.00249 -0.09959 0.02143 0.00160 0.00448 -0.01019 0.01512 -0.12014 -0.03027 0.01507 0.00484 0.00660 -0.01120 -0.00061 -0.00280 -0.00097 0.00418 -0.01662 0.00073 -0.00281 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 C 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 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 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13243 0.85922 0.95097 0.91208 1.16050 1.06096 1.19008 0.37984 0.21660 0.42037 1.13255 0.85913 0.97774 0.86064 1.05420 1.13306 1.17673 0.36905 0.26785 0.37112 1.13252 0.85918 0.97265 0.86601 1.11475 1.19331 1.07313 0.36082 0.36434 0.31540 1.17457 0.81361 0.74022 0.57932 0.79682 0.85123 0.82676 -0.06484 -0.00726 -0.06114 1.17437 0.81393 0.72304 0.63571 0.82762 0.86855 0.90495 0.01443 0.03509 0.15806 1.17429 0.81387 0.71982 0.68434 0.85992 0.85952 0.92383 0.09579 0.03826 0.18283 1.17439 0.81397 0.72602 0.60044 0.83093 0.84662 0.90963 0.04141 0.06215 0.15458 1.17424 0.81415 0.72059 0.66807 0.89794 0.91562 0.86755 0.14972 0.16774 0.13129 1.17429 0.81414 0.72340 0.65364 0.86423 0.91510 0.88168 0.06749 0.19635 0.14584 1.17432 0.81416 0.72707 0.63962 0.85907 0.90505 0.88759 0.10685 0.19139 0.16132 1.17470 0.81378 0.79670 0.36935 0.72063 0.87969 0.83268 0.14205 0.05520 0.10551 1.17428 0.81423 0.72047 0.64660 0.88851 0.84201 0.93078 0.14252 0.03059 0.21585 1.17427 0.81416 0.72640 0.64269 0.89366 0.90305 0.88310 0.18600 0.14053 0.15320 1.17428 0.81420 0.72238 0.67469 0.85410 0.88870 0.92429 0.07578 0.16472 0.18493 1.17427 0.81422 0.72369 0.66347 0.87890 0.90681 0.88408 0.10830 0.17034 0.14177 1.17448 0.81413 0.75500 0.48470 0.81216 0.85278 0.90600 0.15471 0.05742 0.14542 1.17447 0.81412 0.75445 0.49931 0.82503 0.87676 0.87415 0.20161 0.15188 0.01508 1.17469 0.81403 0.81399 0.23179 0.81297 0.78863 0.82273 0.09437 0.08375 0.08717 1.17417 0.81433 0.72712 0.71936 0.89595 0.94858 0.90134 0.18121 0.22030 0.18469 0.51288 0.26306 0.50751 0.20622 0.51593 0.21068 0.51127 0.21894 0.51325 0.27835 0.51570 0.29844 0.50982 0.22794 0.51445 0.27602 0.51303 0.26062 0.51238 0.26195 0.51374 0.26989 0.50839 0.23489 0.50580 0.26348 0.51394 0.28340 0.51287 0.28785 0.51457 0.28475 0.51313 0.28133 0.51668 0.27017 0.51617 0.27064 0.50663 0.23904 0.50279 0.25078 0.50299 0.25137 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 O O O 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 -0.283033 -0.202044 -0.252092 0.350699 -0.155757 -0.352484 -0.160135 -0.506909 -0.436146 -0.466442 0.109713 -0.405836 -0.517051 -0.478068 -0.465845 -0.156797 -0.186842 0.275869 -0.767058 0.224062 0.286267 0.273382 0.269781 0.208401 0.185863 0.262238 0.209532 0.226348 0.225668 0.216363 0.256725 0.230726 0.202665 0.199281 0.200681 0.205541 0.213153 0.213182 0.254333 0.246425 0.245639 0.00000 -3.08572591e-01 6.53658775e-01 2.61545533e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7843 1.6614 0.6648 1.9538 -106.7581 -133.1619 -106.7211 -3.7804 0.7739 -10.0995 8.7890 -17.6149 8.8259 -3.7804 0.7739 -10.0995 -54.5471 37.0630 -0.7503 5.9641 -6.9504 -5.5432 -5.2163 3.8487 7.1089 21.5130 -3576.5293 -2652.0942 -884.6596 -123.5535 7.6814 -3.3072 -48.8151 -17.1644 49.6807 -918.1896 -698.1061 -502.6749 -11.2928 11.8010 -5.4217 0 -847.4383296 4.244E-9 4.228E-5 6.5343847,-13.0962405,6.5618558,-2.8106024,0.5753393,-7.5087657 C01 [X(C16H22O3)] -0.3085726 0.6536588 0.2615455 @ -0.000098006 0.000140240 -0.000139527 -0.000025276 0.000097352 0.000054297 -0.000009036 0.000007617 -0.000041646 0.000143722 -0.000089648 0.000140441 -0.000045080 0.000064876 0.000055864 -0.000057537 0.000013502 0.000089712 0.000047691 -0.000023582 -0.000076684 -0.000017295 0.000007887 -0.000046168 0.000040948 -0.000011447 -0.000039484 0.000032159 0.000026392 -0.000001174 0.000043252 -0.000133113 -0.000091647 0.000000068 0.000012352 -0.000012600 0.000026667 0.000034648 -0.000002936 -0.000044232 0.000015606 0.000003684 -0.000038885 -0.000014315 -0.000006139 0.000020783 -0.000018532 -0.000000910 -0.000009544 0.000035315 0.000012406 -0.000008076 -0.000128823 0.000100877 0.000006861 0.000017374 -0.000000842 -0.000015109 -0.000003846 -0.000008583 0.000024287 0.000008775 -0.000016524 -0.000006675 0.000005827 0.000007553 0.000004938 -0.000011802 0.000005169 0.000019746 -0.000006685 0.000007829 -0.000019660 0.000001437 0.000017106 -0.000012872 -0.000007732 0.000016345 0.000000596 -0.000002075 -0.000008734 0.000004113 0.000002336 -0.000006479 0.000002656 -0.000023172 0.000007016 0.000014130 -0.000014044 0.000005590 -0.000002168 -0.000020348 0.000001752 0.000002739 -0.000012948 -0.000004618 -0.000006453 0.000006371 -0.000002807 0.000001420 0.000015084 0.000002783 -0.000003800 0.000009540 -0.000002600 0.000012282 0.000018825 -0.000003902 -0.000000145 0.000010793 -0.000003933 -0.000001704 -0.000003116 -0.000008390 -0.000010751 -0.000011430 -0.000004481 -0.000011947 -0.000003506 -0.000006001 -0.000004808 -0.000011982 0.000008386 240.16939999999988 AuxInfo=1/0/N:19,17,16,15,14,12,10,9,13,8,18,7,5,11,6,4,3,2,1/CRV:2.3,3.3,11.3,14.3,17.1,18.1/rA:41OO1O1CCCCCCCC3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5s6;s4;s5;s7;s2s6;s8;s11s12;s9;s10;s14;s15s16;s1s3;s18;s5;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000283903 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:19,17,16,15,14,12,10,9,13,8,18,7,5,11,6,4,3,2,1/CRV:2.3,3.3,11.3,14.3,17.1,18.1/rA:41OO1O1CCCCCCCC3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5s6;s4;s5;s7;s2s6;s8;s11s12;s9;s10;s14;s15s16;s1s3;s18;s5;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5713.inp" -scrdir="/scratch/" chk=000283903-Freq.chk nprocshared=4 mem=7GB #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 000283903 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 16 16 16 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 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 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 (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| 0.000457 0.000102 0.094471 0.022922 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.268789e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1530.0606516073 234 544 234 71 71 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 41 41 41 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 0 240.16939999999988 AuxInfo=1/0/N:19,17,16,15,14,12,10,9,13,8,18,7,5,11,6,4,3,2,1/CRV:2.3,3.3,11.3,14.3,17.1,18.1/rA:41OO1O1CCCCCCCC3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5s6;s4;s5;s7;s2s6;s8;s11s12;s9;s10;s14;s15s16;s1s3;s18;s5;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.534676 0.000000 2.339635 6.596625 0.000000 1.505858 3.818415 2.841457 0.000000 2.618721 4.523381 3.125322 1.577112 0.000000 2.476160 2.416810 4.313186 1.556510 2.210630 0.000000 3.420123 3.340789 4.582822 2.190961 1.578688 1.588398 0.000000 2.485663 4.251231 3.203130 1.538737 2.670290 2.593314 3.171042 0.000000 3.714871 5.762488 3.246346 2.696278 1.538916 3.594226 2.701645 3.117409 0.000000 4.492981 3.800538 5.692316 3.551128 2.700027 2.660982 1.538541 4.691266 3.718187 0.000000 3.517063 1.263342 5.453015 2.671264 3.568731 1.517320 2.666342 2.988576 4.746479 3.601671 0.000000 3.116435 3.717536 4.383359 2.536276 3.932260 2.936303 3.985523 1.544395 4.602774 5.409205 2.574526 0.000000 3.899422 2.439451 5.523648 3.044490 4.192640 2.616775 3.633543 2.536800 5.040299 4.851702 1.531488 1.547616 0.000000 5.026551 6.672616 4.466781 4.067648 2.599883 4.647743 3.366299 4.636374 1.559510 3.807668 5.833928 6.074893 6.315613 0.000000 5.422909 5.328497 6.080373 4.493616 3.186600 4.002324 2.590708 5.581372 3.665900 1.559938 5.053643 6.562190 6.160555 3.105225 0.000000 5.885134 6.438894 5.758801 4.695638 3.271546 4.842676 3.317494 5.208710 2.585225 3.437287 5.799405 6.466591 6.360171 1.522943 2.546057 0.000000 6.051221 5.877738 6.385358 4.877710 3.506749 4.598365 3.013726 5.614418 3.405086 2.570063 5.483503 6.686172 6.307294 2.567975 1.516286 1.362022 0.000000 1.396196 5.919459 1.253814 2.502592 3.197233 3.769038 4.409572 3.145902 3.851516 5.454147 4.859809 4.003725 5.064929 5.113336 6.101456 6.254567 6.644101 0.000000 2.397754 6.743609 2.462376 3.818210 4.573383 4.831326 5.663234 4.463504 5.317052 6.540844 5.816054 5.001723 6.063104 6.478374 7.234644 7.645787 7.949539 1.515315 0.000000 2.634217 5.028841 3.069839 2.193450 1.109659 2.702470 2.206858 3.530781 2.179136 2.790127 4.202587 4.722247 5.017238 2.835945 3.102901 3.672087 3.779051 3.027246 4.200967 0.000000 2.500821 2.632758 4.558442 2.202481 2.720249 1.105024 2.204879 3.478272 4.242378 2.720348 2.145872 3.726541 3.432882 5.156235 4.099240 5.411959 5.014546 3.801913 4.591970 2.771144 0.000000 4.144820 3.468278 5.113089 2.714395 2.205620 2.234267 1.106225 3.174654 2.795388 2.180754 2.792132 3.935234 3.438138 3.417846 2.982982 3.060919 2.871411 5.093803 6.444341 3.086843 3.097312 0.000000 2.640512 5.309774 2.581861 2.172435 3.140042 3.529697 4.023157 1.103641 3.258463 5.516663 4.047668 2.209828 3.510718 4.812324 6.243468 5.631968 6.230513 2.784539 4.077854 3.857298 4.282745 4.079158 0.000000 3.428525 4.427446 3.859030 2.168868 2.731845 2.945685 3.038740 1.107212 2.800411 4.562893 3.232259 2.171917 2.723680 4.199864 5.304103 4.566807 5.059156 4.039627 5.448069 3.776322 3.981221 2.680683 1.772262 0.000000 4.167115 5.661866 3.808275 2.930440 2.182107 3.762281 2.925212 2.833074 1.108172 4.118727 4.612130 4.244059 4.634840 2.177637 4.192816 2.738281 3.635363 4.418915 5.931287 3.098598 4.623281 2.604852 3.039111 2.163862 0.000000 3.603293 6.470188 2.456725 2.953645 2.152477 4.181829 3.594480 3.244645 1.105849 4.640206 5.367736 4.785456 5.523217 2.191732 4.587581 3.509525 4.419629 3.339598 4.760110 2.508302 4.744117 3.795724 3.011637 3.151748 1.780052 0.000000 4.285423 3.877756 5.681405 3.697159 3.042133 2.746816 2.175697 5.043766 4.286714 1.108515 3.786356 5.671251 5.179512 4.453395 2.175872 4.330049 3.495827 5.256089 6.133026 2.782185 2.349683 3.077561 5.820833 5.144268 4.850634 5.047991 0.000000 5.256959 3.444571 6.634686 4.239420 3.610920 3.075139 2.167760 5.203519 4.569470 1.107451 3.564121 5.690478 4.843040 4.647540 2.203194 3.985693 2.936470 6.342898 7.414129 3.848800 3.184112 2.419433 6.142235 4.984472 4.769402 5.556119 1.774828 0.000000 2.765842 3.921633 4.282384 2.752172 4.309399 3.155823 4.469825 2.182465 5.160847 5.792673 2.890323 1.107013 2.189902 6.653949 7.014772 7.174617 7.337906 3.641973 4.350625 4.890022 3.653645 4.655906 2.587362 3.089111 4.996311 5.213809 5.848139 6.133705 0.000000 4.041851 4.575038 4.938511 3.496084 4.796310 4.002429 4.912445 2.187739 5.212116 6.373541 3.516524 1.105815 2.182397 6.694842 7.456465 7.080531 7.420145 4.715078 5.673886 5.647443 4.829254 4.696187 2.507916 2.549163 4.684264 5.311250 6.715863 6.612565 1.779423 0.000000 4.662314 2.584324 6.412250 4.026389 5.244465 3.475154 4.607055 3.517947 6.141632 5.690040 2.145779 2.220465 1.104724 7.411660 7.078491 7.410034 7.279546 5.842551 6.667109 6.005893 4.099904 4.430573 4.391638 3.766501 5.730528 6.599267 5.932107 5.554400 2.542108 2.569457 0.000000 4.633008 2.898979 5.971326 3.507876 4.353790 3.122523 3.684750 2.812769 4.943787 4.901021 2.141415 2.180628 1.111634 6.108416 6.070917 5.968392 5.965130 5.715034 6.863310 5.315096 4.087591 3.157107 3.784639 2.541221 4.337278 5.538155 5.445744 4.788892 3.098823 2.484073 1.773265 0.000000 5.746154 7.660510 4.768192 4.855557 3.512770 5.614859 4.404517 5.207461 2.174090 4.908265 6.759232 6.700226 7.080062 1.106591 4.125431 2.152838 3.405296 5.621543 6.972324 3.747916 6.168144 4.348761 5.194828 4.713552 2.569176 2.402878 5.554167 5.717073 7.308865 7.193722 8.183862 6.811810 0.000000 5.005925 6.923788 4.464547 4.297764 2.763446 4.815994 3.597500 5.155363 2.182621 3.737610 6.155702 6.576912 6.826175 1.108419 2.873350 2.176536 2.803965 5.016496 6.231557 2.545343 5.092980 3.945553 5.311972 4.915759 3.084270 2.584688 4.151860 4.699292 7.009449 7.303878 7.901600 6.761926 1.773111 0.000000 5.101347 5.883585 5.490494 4.390334 2.969040 4.194758 2.918981 5.590523 3.385094 2.176732 5.467666 6.710020 6.543262 2.741656 1.107022 2.713497 2.156494 5.570610 6.632697 2.561791 4.178112 3.521276 6.093992 5.441467 4.161598 4.115141 2.417029 3.088765 7.061750 7.622116 7.504060 6.565987 3.721095 2.151682 0.000000 6.325321 5.822498 7.085525 5.478822 4.244744 4.814059 3.520773 6.612770 4.762974 2.179324 5.758142 7.502247 6.972718 4.079142 1.106934 3.378868 2.165117 7.037992 8.073226 4.052010 4.759035 3.896183 7.311489 6.348833 5.281971 5.661986 2.526685 2.457188 7.918569 8.421465 7.815871 6.888023 5.028650 3.737065 1.777407 0.000000 6.684524 7.044285 6.423214 5.412036 4.115659 5.606869 4.124939 5.661471 3.198324 4.355243 6.395583 6.887203 6.770109 2.236266 3.525246 1.100275 2.117735 7.021612 8.463987 4.652374 6.292810 3.618073 6.042967 4.856682 3.018878 4.044781 5.323327 4.740773 7.702740 7.362339 7.803015 6.219493 2.407301 3.068431 3.791710 4.248871 0.000000 6.937869 6.110365 7.394601 5.686165 4.442244 5.225915 3.685835 6.307390 4.348506 3.118614 5.877548 7.245119 6.678223 3.545492 2.239940 2.122830 1.100025 7.624877 8.941477 4.798395 5.675678 3.329130 7.003025 5.652185 4.384638 5.395941 4.092783 3.098386 7.966204 7.928890 7.578591 6.210878 4.257625 3.865879 3.093069 2.477927 2.412064 0.000000 2.430639 6.267027 3.341859 3.936061 4.861566 4.638304 5.689971 4.676547 5.851592 6.477220 5.478759 4.932569 5.828225 7.026922 7.349732 8.055693 8.193464 2.173569 1.099234 4.489027 4.229293 6.522874 4.500851 5.719467 6.432630 5.463398 5.953988 7.255749 4.129750 5.682339 6.299123 6.742588 7.644309 6.765211 6.838526 8.114733 8.917105 9.132070 0.000000 3.128543 7.452728 2.799340 4.464213 4.899495 5.436753 6.070403 5.279662 5.566245 6.768353 6.575532 5.974527 6.968704 6.522057 7.280552 7.765526 8.066605 2.149362 1.104154 4.307632 5.091468 6.926979 4.887923 6.181637 6.329660 4.954558 6.284544 7.717873 5.387162 6.682343 7.624446 7.728101 6.971261 6.108872 6.544237 8.056720 8.632154 9.103816 1.801198 0.000000 3.150898 7.448169 2.787477 4.482808 5.346201 5.615697 6.488474 4.801604 5.911980 7.487819 6.462483 5.238436 6.474775 7.146945 8.179179 8.367306 8.783827 2.150245 1.103848 5.101967 5.495529 7.168260 4.216868 5.799344 6.414490 5.233367 7.150829 8.341478 4.545048 5.722910 7.016853 7.264726 7.526282 6.990861 7.587573 9.063139 9.106334 9.771951 1.802882 1.776347 0.000000 C16H22O3 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 0 240.16939999999988 AuxInfo=1/0/N:19,17,16,15,14,12,10,9,13,8,18,7,5,11,6,4,3,2,1/CRV:2.3,3.3,11.3,14.3,17.1,18.1/rA:41OO1O1CCCCCCCC3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5s6;s4;s5;s7;s2s6;s8;s11s12;s9;s10;s14;s15s16;s1s3;s18;s5;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4453340 0.3242601 0.2354311 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= 12561 NPrTT= 63300 LenC2= 11584 LenP2D= 37722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.34D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -846.995399421239 -847.136096875148 -0.140697453909 -847.205635273363 -0.069538398215 -846.629958690675 0.575676582688 -847.392437320313 -0.762478629638 -847.433873080345 -0.041435760031 -847.437790086569 -0.003917006225 -847.438039555333 -0.000249468764 -847.438067969153 -0.000028413820 -847.438072165661 -0.000004196508 -847.438370226518 -0.000298060857 -847.438370654810 -0.000000428292 -847.438370506500 0.000000148310 -847.438370871110 -0.000000364610 -847.438370874476 -0.000000003366 -847.438370874974 -0.000000000498 -847.438370875101 -0.000000000127 -847.438370875127 -0.000000000026 -847.438370875 18 8.431923755829e+02 -5.035189934497e+03 1.814498536431e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502033. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 2.20D+02 4.98D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 8.20D+01 1.48D+00. 123 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 1.74D-01 4.79D-02. 123 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 8.28D-05 7.09D-04. 69 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 5.53D-09 7.15D-06. 4 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 3.50D-13 5.03D-08. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 4.17D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 567 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.760 -4.317 177.817 1.429 -10.600 151.660 261.102 -13.978 314.626 -0.854 -48.587 283.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4058.200S 2018-03-26T21:02:21.000+02:00 -18.80658 -18.76167 -18.75120 -10.03455 -9.98654 -9.97387 -9.91473 -9.91214 -9.91127 -9.91070 -9.90731 -9.90647 -9.90601 -9.89698 -9.89673 -9.89562 -9.89546 -9.89502 -9.89059 -1.00729 -0.94598 -0.93235 -0.80096 -0.74211 -0.72327 -0.70433 -0.69209 -0.66251 -0.65766 -0.61457 -0.60200 -0.57377 -0.55985 -0.53945 -0.50694 -0.48503 -0.47033 -0.46320 -0.44269 -0.43258 -0.42692 -0.42386 -0.41716 -0.40508 -0.40008 -0.39654 -0.38257 -0.38139 -0.37510 -0.36700 -0.36186 -0.35461 -0.34537 -0.34093 -0.33655 -0.33282 -0.32368 -0.31617 -0.30760 -0.30527 -0.30263 -0.29748 -0.28971 -0.28237 -0.27990 -0.26875 -0.26166 -0.24718 -0.22741 -0.20769 -0.19324 -0.06893 -0.04973 -0.01954 0.04261 0.06613 0.08226 0.08819 0.08920 0.09358 0.10189 0.10514 0.10896 0.11354 0.12335 0.12822 0.13205 0.13859 0.14041 0.14173 0.14307 0.15021 0.15535 0.15981 0.16384 0.16632 0.16902 0.17350 0.18102 0.18695 0.18961 0.19675 0.20221 0.20342 0.20727 0.21430 0.21798 0.22332 0.23238 0.24367 0.24640 0.24923 0.25562 0.26075 0.26863 0.26967 0.27649 0.28934 0.29964 0.30234 0.30822 0.31660 0.32318 0.32887 0.33717 0.34642 0.35874 0.36375 0.36842 0.36907 0.37393 0.38106 0.38974 0.39778 0.40767 0.41082 0.41347 0.42267 0.42526 0.44064 0.44332 0.45559 0.46194 0.47395 0.48100 0.48483 0.48863 0.49387 0.50583 0.51279 0.52237 0.53296 0.55536 0.56478 0.56803 0.58281 0.58642 0.60375 0.61102 0.64877 0.66021 0.67024 0.68222 0.72085 0.72453 0.73382 0.74873 0.77021 0.78691 0.81170 0.83092 0.84746 0.86733 0.87594 0.88228 0.90178 0.91208 0.92366 0.93269 0.94057 0.96252 0.98559 0.99988 1.02479 1.03594 1.03728 1.05119 1.05741 1.08499 1.09341 1.10746 1.11617 1.12246 1.13822 1.14297 1.15833 1.16269 1.16903 1.19322 1.21230 1.23320 1.25927 1.28099 1.31370 1.31559 1.33854 1.35759 1.39519 1.40128 1.47668 1.50073 1.64549 1.67287 1.71532 1.80095 22.36564 22.38480 22.45951 22.54259 22.55003 22.58683 22.60378 22.62647 22.63411 22.65752 22.67087 22.67399 22.69829 22.70699 22.71930 22.75746 41.52903 41.55023 41.56561 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 O O O 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 -0.283082 -0.202021 -0.252145 0.350095 -0.155625 -0.352841 -0.159743 -0.506630 -0.436280 -0.466358 0.109666 -0.405866 -0.516927 -0.477826 -0.466300 -0.156862 -0.186795 0.276224 -0.767093 0.224031 0.286452 0.273323 0.269790 0.208390 0.185895 0.262267 0.209537 0.226343 0.225646 0.216342 0.256712 0.230684 0.202638 0.199214 0.200807 0.205630 0.213136 0.213210 0.254327 0.246409 0.245626 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 O O O C C C C C C C C C C C C C C C C -0.283082 -0.202021 -0.252145 0.350095 0.068406 -0.066389 0.113580 -0.028450 0.011882 -0.030478 0.109666 0.036122 -0.029531 -0.075974 -0.059863 0.056274 0.026415 0.276224 -0.020731 0.00000 3.36913230e-01 -6.09289131e-01 3.25661743e-01 1.80759954e+02 -4.31654069e+00 1.77817180e+02 1.42880972e+00 -1.06001160e+01 1.51660181e+02 -52.2726 0.0008 0.0010 0.0011 4.0531 11.8471 14.7370 38.6306 55.6223 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -52.2161 38.4703 55.5520 67.0119 75.2137 89.5757 120.1897 136.4340 171.7943 199.7818 210.2066 231.6531 253.9793 258.1421 303.0818 311.7691 336.7541 359.9085 375.4181 393.3466 435.9192 458.9710 470.2172 515.8818 528.3683 542.6981 570.3988 581.4502 592.6742 660.5449 689.5351 719.8781 731.4083 764.2418 784.4716 826.5491 846.0972 861.4109 868.4918 886.6725 896.0415 927.1298 934.9175 953.9995 966.1187 976.6396 985.5137 997.9658 1009.9508 1030.7596 1038.3410 1045.3898 1062.6933 1071.2990 1098.3681 1106.1679 1121.1956 1130.8013 1141.1793 1149.3361 1169.8619 1182.1067 1199.2768 1205.1135 1217.7432 1228.9901 1244.8906 1250.0980 1255.0004 1259.8391 1263.8299 1289.2102 1301.0419 1307.0328 1312.8449 1317.7041 1332.0072 1341.9574 1346.2998 1348.4885 1364.4568 1382.6539 1387.9308 1432.4072 1454.7975 1457.8687 1464.0159 1466.0839 1470.0003 1476.8587 1477.8571 1485.1828 1607.9033 1632.1867 1666.2018 2961.8614 2973.1534 2976.1356 2978.3424 2985.1987 2987.7164 2997.4947 2999.4022 3007.0037 3009.4872 3029.4231 3035.0036 3038.8630 3047.5558 3054.0996 3055.1634 3059.7073 3069.5253 3077.9723 3094.7322 3111.8113 3138.9986 1.0684 4.6942 5.1239 4.4101 3.3560 4.2734 3.1723 3.8171 2.8006 2.9333 3.8358 4.6947 3.4955 3.0938 2.5848 2.2828 2.6601 2.9504 4.6413 2.7638 3.4484 2.9264 2.2538 3.4893 3.5725 2.6975 2.5637 2.7197 3.1556 4.4836 2.5878 3.0872 1.5191 2.6529 2.2431 2.0613 2.9921 2.0530 2.0645 2.6290 2.9443 2.9877 2.2202 2.4615 2.0562 1.3949 1.7431 1.8201 2.5069 2.3455 2.5770 1.6345 1.9509 2.2394 2.3573 1.2393 2.1255 1.8000 1.7040 1.4138 1.6451 1.8864 2.6153 1.2929 1.5846 1.6627 1.3132 1.6834 1.3664 1.2555 1.3688 1.4553 1.5243 1.2795 1.3715 1.3837 1.3844 1.5064 1.4714 1.4210 1.7201 1.2241 1.5041 1.0805 1.0665 1.0465 1.0858 1.0855 1.1078 1.0831 1.0851 1.0955 10.5113 10.6540 6.8111 1.0667 1.0597 1.0668 1.0650 1.0628 1.0733 1.0634 1.0621 1.0365 1.0860 1.0979 1.0987 1.0879 1.0990 1.0976 1.0983 1.0966 1.0993 1.0849 1.0972 1.0986 1.1012 0.0017 0.0041 0.0093 0.0117 0.0112 0.0202 0.0270 0.0419 0.0487 0.0690 0.0999 0.1484 0.1328 0.1215 0.1399 0.1307 0.1777 0.2252 0.3854 0.2519 0.3861 0.3632 0.2936 0.5471 0.5876 0.4681 0.4915 0.5418 0.6531 1.1526 0.7249 0.9426 0.4788 0.9129 0.8133 0.8297 1.2620 0.8975 0.9175 1.2178 1.3928 1.5131 1.1434 1.3199 1.1308 0.7839 0.9974 1.0680 1.5066 1.4683 1.6370 1.0524 1.2981 1.5143 1.6756 0.8935 1.5742 1.3561 1.3075 1.1004 1.3265 1.5531 2.2162 1.1063 1.3845 1.4797 1.1990 1.5500 1.2680 1.1741 1.2882 1.4251 1.5202 1.2879 1.3928 1.4155 1.4472 1.5984 1.5713 1.5225 1.8868 1.3788 1.7072 1.3062 1.3299 1.3105 1.3711 1.3747 1.4104 1.3918 1.3963 1.4237 16.0113 16.7226 11.1409 5.5136 5.5193 5.5670 5.5662 5.5801 5.6447 5.6292 5.6298 5.5218 5.7950 5.9366 5.9629 5.9192 6.0140 6.0323 6.0399 6.0489 6.1024 6.0559 6.1911 6.2675 6.3928 1.3359 3.0242 2.4311 2.0889 3.3030 1.5969 1.3544 2.2849 0.6119 1.6887 3.0449 2.9579 1.2169 2.2647 1.4777 1.1013 1.6735 1.1552 4.9250 0.5816 2.0581 9.6023 1.5476 5.1971 9.8868 0.8304 3.3370 1.6498 4.7983 2.2443 1.3688 14.9196 58.5055 9.5503 1.4282 3.1900 3.4067 4.5177 5.5653 10.1806 20.4664 71.9997 9.0108 24.8183 2.5964 0.7134 7.3385 48.0892 6.4245 3.5352 6.0292 8.2502 6.7266 1.5229 16.8981 0.4373 11.3361 17.2548 4.2429 14.2253 74.4653 85.9935 253.1975 5.1987 22.3022 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