Gaussian 09 GINC-KIMIK2025 CBGUSER 000217806 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 321.1893095999998 0 1 AuxInfo=1/0/N:16,14,15,22,23,20,12,13,10,19,9,8,21,18,17,11,24,1,2,3,6,7,5,4/E:(2,3)(7,8)(18,19,20)/CRV:4.3,5.3,6.3,10.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:43FFFO1O1NNCCCC3CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s4s6s8;s6;s6;s12;s13;s14s15;s5s7s10;s7;s18;s18;s19;s20;s21s22;s1s2s3s21;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13902.inp" -scrdir="/scratch/" chk=000217806.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 000217806 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 19 19 19 16 16 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 18 18 19 19 20 20 21 21 22 22 23 24 24 24 11 17 11 12 13 9 17 18 9 10 11 25 26 27 17 28 29 14 30 31 15 32 33 16 34 35 16 36 37 38 39 19 20 21 40 22 41 23 24 23 42 43 1.3431 1.3447 1.3458 1.2225 1.2102 1.4025 1.4951 1.4873 1.4953 1.4167 1.4255 1.5513 1.5371 1.5326 1.1161 1.12 1.1087 1.5195 1.1116 1.1058 1.5366 1.1115 1.1166 1.539 1.1084 1.1156 1.5341 1.1064 1.1084 1.535 1.107 1.1062 1.1068 1.1074 1.4086 1.4136 1.4012 1.0894 1.3903 1.0978 1.3957 1.5089 1.402 1.0917 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 9 9 17 9 9 9 10 10 11 7 7 7 8 8 26 8 8 8 17 17 28 4 4 6 6 6 6 14 14 30 6 6 6 15 15 32 12 12 12 16 16 34 13 13 13 16 16 36 14 14 14 15 15 38 5 5 7 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 2 2 3 6 6 6 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 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 24 24 24 12 13 13 17 18 18 10 11 25 11 25 25 8 26 27 26 27 27 17 28 29 28 29 29 6 8 8 14 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 16 36 37 36 37 37 15 38 39 38 39 39 7 10 10 19 20 20 21 40 40 22 41 41 23 24 24 23 42 42 22 43 43 2 3 21 3 21 21 117.3537 123.3009 113.0207 111.9381 121.2024 126.7797 105.667 110.556 109.1008 111.8913 110.3122 109.2417 105.4669 110.2643 110.5911 110.9427 111.3246 108.2574 106.8032 112.4144 112.7464 109.1474 110.0942 105.6285 120.1811 121.4027 118.2129 111.4366 107.5881 109.0489 110.9367 110.4246 107.2661 111.3858 110.9963 107.3089 110.6537 110.0115 106.3015 111.4192 109.5605 109.6326 110.2792 110.0199 105.7725 110.8606 110.1302 109.7178 109.7617 110.183 106.0776 111.1495 109.8991 109.9067 109.8914 109.9132 105.9498 125.0803 126.3022 108.6137 120.0782 120.2963 119.6235 119.3908 120.9869 119.6205 119.7937 120.3267 119.8788 121.1842 117.8637 120.952 121.0219 119.525 119.4531 118.9832 121.6335 119.3832 103.4527 103.3397 116.4862 103.7012 114.2306 114.0774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 17 17 17 18 18 18 9 9 18 18 9 9 17 17 10 10 10 11 11 11 25 25 25 9 9 9 11 11 11 25 25 25 9 9 10 10 25 25 8 8 28 28 29 29 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 7 7 20 20 7 7 19 19 18 18 40 40 18 18 41 41 19 19 24 24 19 19 19 23 23 23 20 20 42 42 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 17 17 17 17 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 23 23 23 23 4 8 4 8 14 30 31 14 30 31 15 32 33 15 32 33 8 26 27 8 26 27 5 10 5 10 19 20 19 20 7 26 27 7 26 27 7 26 27 17 28 29 17 28 29 17 28 29 4 6 4 6 4 6 5 7 5 7 5 7 16 34 35 16 34 35 16 34 35 16 36 37 16 36 37 16 36 37 15 38 39 15 38 39 15 38 39 14 38 39 14 38 39 14 38 39 21 40 21 40 22 41 22 41 23 24 23 24 23 42 23 42 22 43 22 43 1 2 3 1 2 3 21 43 21 43 -11.9253 173.1821 -161.9941 23.1134 -97.8346 140.3503 24.3195 55.2216 -66.5935 177.3757 95.1991 -28.583 -144.3377 -56.0164 -179.7985 64.4468 8.5591 -111.2753 129.0249 -174.4781 65.6875 -54.0123 179.3385 -1.3263 2.5822 -178.0826 -2.4167 177.058 174.0653 -6.4601 -12.076 107.3096 -132.0595 -133.3238 -13.9382 106.6927 106.5219 -134.0925 -13.4616 11.4785 -108.2034 132.5269 131.8568 12.1749 -107.0948 -106.3099 134.0082 14.7385 9.431 -175.742 -108.0532 66.7738 129.5008 -55.6722 172.7418 -6.5831 -65.49 115.1851 50.0207 -129.3043 -53.497 -175.8065 68.5341 66.3574 -55.9521 -171.6115 -174.8536 62.8368 -52.8225 54.9279 -66.7437 176.8522 178.9041 57.2325 -59.1716 -63.9326 174.3958 57.9917 53.484 175.3551 -68.4199 175.3783 -62.7506 53.4745 -68.323 53.5481 169.7731 -53.9819 -175.8575 67.9182 67.9055 -53.9701 -170.1944 -175.6338 62.4906 -53.7337 178.8702 -1.6212 -0.608 178.9006 -179.1482 1.1533 0.3288 -179.3697 0.4505 -179.6155 -179.0649 0.8691 0.1201 -179.8883 179.82 -0.1885 -0.0062 179.8612 -179.9382 -0.0708 178.561 -60.8224 58.2296 -1.5048 119.1119 -121.8362 -0.2825 179.8471 179.726 -0.1445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 16653 NPrTT= 85639 LenC2= 13333 LenP2D= 41652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.75D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00296 0.00487 0.00526 0.00544 0.00646 0.00689 0.01001 0.01051 0.01293 0.01533 0.01776 0.01951 0.01986 0.02034 0.02054 0.02104 0.02123 0.02135 0.02154 0.02213 0.02254 0.02587 0.03281 0.03752 0.03982 0.04236 0.04265 0.04333 0.04844 0.04860 0.04936 0.04960 0.05180 0.05528 0.05710 0.05802 0.06097 0.06145 0.06795 0.07967 0.07978 0.08040 0.08076 0.08172 0.08298 0.08416 0.09087 0.09134 0.09374 0.10057 0.10255 0.10541 0.12000 0.12387 0.13300 0.15845 0.15990 0.16000 0.16013 0.16058 0.16585 0.20238 0.21897 0.22130 0.23170 0.23493 0.23597 0.24130 0.24375 0.24934 0.24977 0.25004 0.25048 0.25540 0.26357 0.27164 0.27428 0.28131 0.28228 0.28464 0.29084 0.29520 0.29663 0.31603 0.31763 0.31965 0.32012 0.32046 0.32280 0.32429 0.32443 0.32615 0.32747 0.32764 0.32812 0.32897 0.32935 0.32939 0.32977 0.33001 0.33082 0.33866 0.34615 0.34821 0.34887 0.35986 0.37502 0.39983 0.40871 0.41109 0.41908 0.44068 0.45321 0.45801 0.46922 0.47217 0.52486 0.53476 0.56082 0.64146 0.88063 0.96901 RFO step: Lambda=-1.33088232D-07. 1 2 3 0.00104221 0.00000143 0.00000000 0.00000048 0.00000020 0.00000020 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.66667 2.69249 2.69424 2.41001 2.38324 2.62206 2.80734 2.79814 2.81278 2.66145 2.68791 2.93032 2.93573 2.91291 2.08645 2.08965 2.08603 2.89589 2.09178 2.08202 2.91815 2.09874 2.08084 2.92623 2.07928 2.10002 2.92290 2.09066 2.09264 2.92270 2.09342 2.09147 2.08951 2.09767 2.68192 2.69649 2.66962 2.06527 2.65976 2.06216 2.66571 2.83751 2.66891 2.06884 2.06558 2.07941 2.21243 1.99113 1.95873 2.11283 2.20841 1.80972 1.94176 1.89462 1.96894 1.90494 1.93850 1.82513 1.94651 1.92482 1.91689 1.94773 1.90239 1.83256 1.94360 1.99920 1.88419 1.92300 1.87853 2.12393 2.09724 2.06159 1.93208 1.89432 1.87349 1.91573 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0.00007 -0.00029 -0.00026 -0.00018 -0.00011 0.00009 0.00016 0.00036 -0.00033 -0.00029 -0.00062 -0.00058 -0.00001 0.00005 -0.00007 -0.00002 0.00004 -0.00008 -0.00001 0.00005 -0.00007 0.00006 0.00011 0.00017 -0.00008 -0.00004 0.00002 0.00001 0.00006 0.00012 -0.00077 -0.00120 -0.00070 -0.00114 -0.00077 -0.00121 0.00012 -0.00009 -0.00010 -0.00031 0.00004 -0.00017 -0.00008 -0.00002 -0.00004 -0.00024 -0.00018 -0.00020 -0.00001 0.00005 0.00003 0.00008 -0.00001 -0.00003 0.00033 0.00024 0.00023 0.00036 0.00027 0.00025 -0.00009 0.00011 0.00001 -0.00013 0.00006 -0.00003 0.00000 0.00019 0.00009 0.00006 -0.00006 -0.00001 0.00013 0.00001 0.00005 0.00016 0.00004 0.00008 0.00004 0.00008 0.00000 0.00004 -0.00009 -0.00001 -0.00005 0.00002 0.00007 0.00007 0.00003 0.00004 0.00003 0.00000 -0.00004 -0.00008 -0.00009 -0.00003 -0.00009 -0.00004 0.00076 0.00059 0.00091 0.00076 0.00060 0.00091 0.00003 -0.00002 0.00007 0.00002 0.00019 -0.00002 -0.00006 0.00002 -0.00003 -0.00028 -0.00007 -0.00002 -0.00002 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0.00008 0.00017 -0.00055 -0.00011 0.00219 0.00264 0.00280 0.00286 0.00259 0.00039 0.00045 0.00017 -0.00304 -0.00333 -0.00329 -0.00041 -0.00071 -0.00066 -0.00021 -0.00020 -0.00010 -0.00045 -0.00043 -0.00033 -0.00022 0.00007 0.00003 0.00033 -0.00030 -0.00021 -0.00057 -0.00049 0.00027 0.00032 0.00021 0.00019 0.00024 0.00013 0.00029 0.00034 0.00023 -0.00024 -0.00027 -0.00019 -0.00038 -0.00041 -0.00032 -0.00035 -0.00038 -0.00030 -0.00114 -0.00159 -0.00115 -0.00159 -0.00118 -0.00162 0.00041 0.00012 0.00028 -0.00001 0.00038 0.00009 -0.00005 0.00000 0.00000 -0.00024 -0.00019 -0.00019 0.00001 0.00006 0.00006 0.00011 0.00000 -0.00001 0.00035 0.00025 0.00024 0.00040 0.00029 0.00028 -0.00012 0.00011 -0.00001 -0.00017 0.00005 -0.00006 -0.00003 0.00019 0.00008 0.00007 -0.00008 -0.00003 0.00015 0.00000 0.00005 0.00019 0.00005 0.00010 0.00007 0.00010 -0.00001 0.00002 -0.00011 -0.00005 -0.00002 0.00003 0.00005 0.00005 0.00003 0.00002 0.00001 -0.00002 -0.00004 -0.00007 -0.00007 -0.00003 -0.00006 -0.00002 0.00076 0.00060 0.00092 0.00076 0.00059 0.00091 0.00003 0.00000 0.00006 0.00002 2.66686 2.69248 2.69419 2.41003 2.38320 2.62178 2.80727 2.79812 2.81276 2.66140 2.68797 2.93024 2.93579 2.91293 2.08651 2.08966 2.08604 2.89581 2.09177 2.08202 2.91820 2.09866 2.08090 2.92627 2.07930 2.09998 2.92292 2.09065 2.09263 2.92280 2.09343 2.09144 2.08952 2.09768 2.68190 2.69648 2.66964 2.06527 2.65977 2.06215 2.66573 2.83727 2.66883 2.06884 2.06561 2.07935 2.21259 1.99108 1.95872 2.11277 2.20845 1.80976 1.94157 1.89472 1.96907 1.90491 1.93846 1.82518 1.94655 1.92481 1.91683 1.94780 1.90230 1.83256 1.94345 1.99920 1.88428 1.92304 1.87856 2.12374 2.09733 2.06169 1.93202 1.89417 1.87358 1.91579 1.95456 1.89206 1.93605 1.92807 1.89290 1.93177 1.90284 1.87044 1.93742 1.90272 1.90236 1.92953 1.91786 1.87256 1.93326 1.90406 1.90335 1.91404 1.93203 1.87600 1.93033 1.92913 1.90782 1.92460 1.90637 1.86426 2.21279 2.18880 1.88128 2.08274 2.12417 2.07626 2.09435 2.11026 2.07849 2.09333 2.08015 2.10966 2.11729 2.05874 2.10713 2.11871 2.07689 2.08758 2.06639 2.10238 2.11442 1.85432 1.85499 1.97840 1.83206 1.96821 1.96474 -0.00548 -3.11565 3.11517 0.00500 -2.17353 2.00612 -0.03546 0.98643 -1.11710 3.12450 2.17509 0.02627 -2.01884 -0.98653 -3.13535 1.10272 0.26861 -1.80205 2.36489 -2.95408 1.25844 -0.85780 3.12709 0.01134 0.07199 -3.04377 -0.07879 3.05849 2.96934 -0.17657 -0.42578 1.66494 -2.50661 -2.54693 -0.45620 1.65543 1.59820 -2.59426 -0.48263 0.43479 -1.59998 2.54661 2.53741 0.50264 -1.63396 -1.58198 2.66644 0.52984 0.36679 -2.80574 -1.65859 1.45207 2.47940 -0.69313 2.88041 -0.28657 -1.32780 1.78840 0.71923 -2.44775 -0.95249 -3.08206 1.16229 1.13812 -0.99145 -3.03029 -3.04262 1.11100 -0.92784 0.95046 -1.15803 3.08089 3.09715 0.98866 -1.05561 -1.13284 3.04186 0.99759 0.94915 3.08564 -1.15042 3.06303 -1.08367 0.96346 -1.15648 0.98000 3.02713 -0.94473 -3.08386 1.15571 1.15783 -0.98130 -3.02492 -3.05829 1.08577 -0.95785 3.12780 -0.02774 -0.00960 3.11804 -3.13201 0.01951 0.00528 -3.12638 0.00641 3.14084 -3.12149 0.01294 0.00242 -3.14116 3.13391 -0.00967 0.00127 -3.14143 -3.13296 0.00753 3.09423 -1.08101 0.98800 -0.05449 2.05346 -2.16072 -0.00570 3.13700 3.13789 -0.00260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000018 0.004131 0.001043 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.158666e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 18 18 19 19 20 20 21 21 22 22 23 24 24 24 11 17 11 12 13 9 17 18 9 10 11 25 26 27 17 28 29 14 30 31 15 32 33 16 34 35 16 36 37 38 39 19 20 21 40 22 41 23 24 23 42 43 1.4111 1.4248 1.4257 1.2753 1.2612 1.3875 1.4856 1.4807 1.4885 1.4084 1.4224 1.5507 1.5535 1.5414 1.1041 1.1058 1.1039 1.5324 1.1069 1.1018 1.5442 1.1106 1.1011 1.5485 1.1003 1.1113 1.5467 1.1063 1.1074 1.5466 1.1078 1.1068 1.1057 1.11 1.4192 1.4269 1.4127 1.0929 1.4075 1.0912 1.4106 1.5015 1.4123 1.0948 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 12 9 9 17 9 9 9 10 10 11 7 7 7 8 8 26 8 8 8 17 17 28 4 4 6 6 6 6 14 14 30 6 6 6 15 15 32 12 12 12 16 16 34 13 13 13 16 16 36 14 14 14 15 15 38 5 5 7 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 2 2 3 6 6 6 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 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 24 24 24 12 13 13 17 18 18 10 11 25 11 25 25 8 26 27 26 27 27 17 28 29 28 29 29 6 8 8 14 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 16 36 37 36 37 37 15 38 39 38 39 39 7 10 10 19 20 20 21 40 40 22 41 41 23 24 24 23 42 42 22 43 43 2 3 21 3 21 21 119.1415 126.7629 114.0833 112.2267 121.056 126.5323 103.6895 111.2546 108.5538 112.8119 109.1453 111.068 104.572 111.527 110.2842 109.8295 111.5967 108.9988 104.9981 111.36 114.5456 107.9562 110.1797 107.632 121.6923 120.1632 118.1206 110.7 108.5367 107.3431 109.763 111.9988 108.3918 110.9342 110.4626 108.463 110.6696 109.029 107.1699 111.0111 109.0179 109.0031 110.5537 109.8776 107.2875 110.7723 109.0914 109.0564 109.6604 110.6987 107.487 110.5931 110.5316 109.3143 110.2643 109.233 106.8172 126.7834 125.4126 107.7864 119.3338 121.7035 118.9622 119.9975 120.9096 119.0882 119.9375 119.1844 120.8756 121.3119 117.9556 120.7312 121.3939 118.9967 119.6093 118.3945 120.4601 121.1453 106.2505 106.2919 113.3603 104.9632 112.7657 112.5612 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 17 17 17 18 18 18 9 9 18 18 9 9 17 17 10 10 10 11 11 11 25 25 25 9 9 9 11 11 11 25 25 25 9 9 10 10 25 25 8 8 28 28 29 29 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 7 7 20 20 7 7 19 19 18 18 40 40 18 18 41 41 19 19 24 24 19 19 19 23 23 23 20 20 42 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 17 17 17 17 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 23 23 23 4 8 4 8 14 30 31 14 30 31 15 32 33 15 32 33 8 26 27 8 26 27 5 10 5 10 19 20 19 20 7 26 27 7 26 27 7 26 27 17 28 29 17 28 29 17 28 29 4 6 4 6 4 6 5 7 5 7 5 7 16 34 35 16 34 35 16 34 35 16 36 37 16 36 37 16 36 37 15 38 39 15 38 39 15 38 39 14 38 39 14 38 39 14 38 39 21 40 21 40 22 41 22 41 23 24 23 24 23 42 23 42 22 43 22 43 1 2 3 1 2 3 21 43 21 -0.2826 -178.5074 178.3602 0.1354 -124.6947 114.7782 -2.1801 56.4962 -64.0309 179.0108 124.7977 1.6963 -115.4826 -56.5007 -179.6021 63.219 15.4025 -103.2386 135.5038 -169.2308 72.1281 -49.1295 179.1822 0.6454 4.1226 -174.4141 -4.4971 175.251 170.1632 -10.0887 -24.4111 95.3758 -143.6303 -145.9389 -26.152 94.8419 91.5535 -148.6597 -27.6658 24.9257 -91.6565 145.9207 145.4047 28.8225 -93.6003 -90.6203 152.7976 30.3748 21.0811 -160.6659 -94.9643 83.2887 142.1265 -39.6205 165.012 -16.426 -76.0933 102.4688 41.1869 -140.2511 -54.5708 -176.5892 66.5938 65.2235 -56.7948 -173.6119 -174.3294 63.6522 -53.1648 54.4514 -66.35 176.5224 177.4334 56.6319 -60.4956 -64.9295 174.2691 57.1415 54.3891 176.7879 -65.9136 175.5083 -62.093 55.2055 -66.2599 56.1389 173.4374 -54.1328 -176.6877 66.2186 66.3306 -56.2243 -173.318 -175.2382 62.2069 -54.8868 179.2053 -1.5952 -0.5497 178.6498 -179.4451 1.1211 0.3039 -179.13 0.3643 179.954 -178.8497 0.7399 0.138 -179.9739 179.5621 -0.5498 0.0762 -179.9888 -179.5021 0.4329 177.2426 -61.9714 56.5555 -3.1653 117.6208 -123.8524 -0.3283 179.7373 179.7844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.1893095999998 AuxInfo=1/0/N:16,14,15,22,23,20,12,13,10,19,9,8,21,18,17,11,24,1,2,3,6,7,5,4/E:(2,3)(7,8)(18,19,20)/CRV:4.3,5.3,6.3,10.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:43FFFO1O1NNCCCC3CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s4s6s8;s6;s6;s12;s13;s14s15;s5s7s10;s7;s18;s18;s19;s20;s21s22;s1s2s3s21;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.110064 0.000000 2.109295 2.115792 0.000000 8.414004 6.739374 7.176139 0.000000 7.713851 7.201401 7.232786 5.319795 0.000000 10.201874 8.731401 8.844833 2.277127 5.536554 0.000000 6.120026 5.294383 5.255737 3.906544 2.332842 4.810174 0.000000 8.023216 6.840680 6.724063 2.407422 3.625916 2.519580 2.424804 0.000000 6.481647 5.307749 5.228818 2.752394 3.575590 3.837631 1.495262 1.551337 0.000000 8.487650 7.493846 7.477155 3.401069 2.439377 3.136428 2.385359 1.537060 2.461106 0.000000 8.810730 7.333718 7.494591 1.222450 4.779380 1.402513 3.628390 1.532607 2.534794 2.543242 0.000000 11.088817 9.437539 9.720380 2.728722 6.880635 1.495068 6.073259 3.881658 4.997985 4.549017 2.475723 0.000000 10.947175 9.656977 9.491442 3.631801 5.793253 1.487276 5.344105 2.990982 4.493700 3.403570 2.543527 2.487235 0.000000 11.610345 9.950286 10.042373 3.605366 7.991666 2.505142 6.949053 4.646005 5.692927 5.585728 3.373320 1.536637 2.940499 0.000000 11.457418 10.147411 9.800701 4.333119 7.054142 2.499993 6.299576 3.909166 5.235532 4.677864 3.417052 2.945525 1.539040 2.531543 0.000000 12.291591 10.795954 10.631151 4.612237 8.194364 2.932336 7.350071 4.933255 6.172992 5.759522 4.007834 2.537010 2.531241 1.534087 1.534954 0.000000 7.387134 6.635700 6.636743 4.210098 1.210164 4.537253 1.416689 2.453903 2.413637 1.519462 3.659201 5.892412 4.892077 6.927973 6.077098 7.187166 0.000000 4.851448 4.316109 4.295502 4.980339 2.969968 6.169171 1.425523 3.789536 2.544888 3.775538 4.911846 7.362436 6.747649 8.200030 7.631122 8.665940 2.541154 0.000000 3.686406 2.988571 2.966579 5.174744 4.362778 6.699680 2.455378 4.412097 2.907209 4.803981 5.341220 7.748819 7.389299 8.427499 8.078635 9.006987 3.795148 1.408571 0.000000 5.063556 5.000607 4.996408 6.195090 2.823676 7.218859 2.462425 4.868373 3.838052 4.467988 6.055057 8.465119 7.704073 9.399902 8.697830 9.800808 2.991050 1.413603 2.439425 0.000000 2.426550 2.397957 2.396801 6.497089 5.308941 8.095160 3.731418 5.806757 4.307771 6.113624 6.729892 9.116997 8.785671 9.782660 9.455111 10.383361 4.964099 2.425831 1.401199 2.795011 0.000000 4.227347 4.654211 4.665642 7.318096 4.147122 8.515982 3.730033 6.149155 4.969978 5.848364 7.294442 9.716858 9.040571 10.613635 9.975550 11.062803 4.380216 2.425787 2.800753 1.390341 2.410415 0.000000 2.825892 3.476362 3.492696 7.464495 5.238819 8.917610 4.240824 6.560096 5.175630 6.566300 7.600971 10.023820 9.536867 10.801370 10.329889 11.341289 5.214775 2.815390 2.436546 2.430603 1.395743 1.402005 0.000000 1.343092 1.344678 1.345791 7.095902 6.742488 8.874540 4.947833 6.728168 5.181052 7.278099 7.484051 9.757366 9.631575 10.270553 10.133797 10.952141 6.278269 3.792971 2.493240 4.303590 1.508857 3.805443 2.528051 0.000000 8.405481 7.348855 6.924696 3.168015 4.201085 2.782163 3.068296 1.116147 2.187612 2.190758 2.173051 4.159335 2.744824 4.612079 3.355160 4.592899 3.107099 4.346170 4.899720 5.402247 6.260365 6.650002 7.031764 7.120784 0.000000 6.303957 4.832624 5.144191 2.228405 4.208768 3.939014 2.156471 2.214324 1.120029 3.131643 2.537488 4.836843 4.905689 5.579238 5.628229 6.323751 3.106902 2.899838 2.948452 4.230529 4.288309 5.236032 5.276419 4.986793 3.018277 0.000000 6.135140 5.076656 4.614658 3.413342 4.313639 4.420541 2.151995 2.210606 1.108693 3.304502 3.192281 5.542185 4.899510 5.972257 5.355706 6.346456 3.217330 2.821425 2.826487 4.151728 4.144547 5.125643 5.138579 4.833467 2.332721 1.806024 0.000000 9.075702 7.948151 8.187090 3.288433 2.822558 2.953066 3.092423 2.213836 3.147962 1.111565 2.575669 4.186734 3.455503 5.444493 4.892353 5.758909 2.156922 4.409062 5.428830 5.026590 6.715614 6.389623 7.139214 7.872827 3.026709 3.499897 4.129848 0.000000 9.263018 8.406541 8.198458 4.256939 2.751518 3.435706 3.190193 2.213551 3.318413 1.105826 3.216616 4.894804 3.216695 5.825120 4.478017 5.710891 2.164756 4.518541 5.609005 5.055131 6.881167 6.435520 7.247687 8.080350 2.367124 4.126426 3.957568 1.766555 0.000000 11.987562 10.356447 10.695887 3.618621 7.214772 2.115419 6.734285 4.588855 5.814781 4.950953 3.291561 1.111517 2.768480 2.194855 3.379181 2.854551 6.348482 8.062098 8.573097 9.061531 9.942796 10.352256 10.765450 10.666357 4.885176 5.695196 6.448026 4.411522 5.172390 0.000000 10.653778 8.889347 9.387159 2.288823 6.962084 2.138170 6.003489 4.083474 4.921503 4.792522 2.557187 1.116616 3.439957 2.192179 3.947225 3.506312 5.964352 7.183744 7.460349 8.313757 8.778353 9.496610 9.719809 9.342005 4.578583 4.515495 5.529644 4.343348 5.352882 1.794175 0.000000 10.455167 9.340614 9.035558 3.925443 5.009151 2.149870 4.713353 2.542358 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4.387584 4.240408 2.138525 2.209793 1.103879 3.351191 3.113719 5.412741 4.829140 6.095499 5.577658 6.563653 3.236712 2.773320 2.748445 4.123678 4.070179 5.088195 5.089098 4.746612 2.360986 1.798919 0.000000 8.895098 7.636288 7.936602 3.141013 2.903161 3.387670 2.970698 2.211646 2.970160 1.106921 2.653221 4.462472 3.865786 5.821798 5.373581 6.161135 2.149311 4.270962 5.226536 4.987965 6.537661 6.345160 7.034989 7.639472 3.072478 3.132394 4.010656 0.000000 9.379782 8.437610 8.286396 4.150957 2.740995 3.477189 3.238633 2.247077 3.381014 1.101755 3.163570 4.815816 3.244164 5.885834 4.663774 5.783273 2.174188 4.572285 5.676954 5.131373 6.972467 6.536571 7.359435 8.162185 2.433366 4.035503 4.144112 1.782681 0.000000 11.980666 10.313699 10.421117 3.484534 7.306412 2.118827 6.700857 4.464920 5.696785 4.876263 3.157378 1.110605 2.767171 2.185831 3.370633 2.834545 6.363623 8.051593 8.514840 9.133515 9.913059 10.438490 10.810070 10.579492 4.787723 5.594032 6.234034 4.550079 4.918574 0.000000 10.737449 8.933348 9.128561 2.262214 7.241283 2.096349 6.104140 4.033246 4.875995 4.839652 2.495062 1.101131 3.408868 2.207033 3.941391 3.516751 6.135037 7.313875 7.507478 8.548879 8.855977 9.740178 9.898595 9.330676 4.513990 4.535430 5.302646 4.538539 5.245852 1.793776 0.000000 10.308761 9.243723 8.732120 3.966396 5.058691 2.131276 4.641200 2.519942 4.000128 2.933098 2.697215 3.436149 1.100309 3.950905 2.193479 3.507523 4.192767 5.990232 6.718673 6.875390 8.082515 8.208383 8.761317 8.996788 1.991783 4.655781 4.308549 3.539118 2.516472 3.758018 4.219882 0.000000 11.725769 10.456071 10.187922 4.292604 6.067675 2.114161 5.920624 3.701468 5.239996 3.819148 3.232177 2.758666 1.111281 3.354005 2.180577 2.820596 5.297008 7.332766 8.080041 8.206890 9.478856 9.581764 10.172420 10.378313 3.568298 5.630507 5.722858 3.954965 3.340099 2.571250 3.736627 1.779762 0.000000 12.734451 11.025739 10.890981 4.644567 9.216482 3.439657 8.155718 5.844201 6.879645 6.732104 4.479599 2.173017 3.945159 1.106330 3.507953 2.194972 8.131299 9.404284 9.580579 10.643314 10.928495 11.856936 12.007503 11.328696 5.903059 6.760795 7.063742 6.630516 6.830265 2.487699 2.560841 4.989940 4.161538 0.000000 11.274075 9.684811 9.328998 3.851434 8.372190 2.788537 7.013125 4.776970 5.649516 5.958832 3.583171 2.173599 3.375612 1.107375 2.837948 2.187102 7.203866 8.172129 8.233619 9.463248 9.545028 10.609095 10.666927 9.883473 4.693219 5.633708 5.627002 6.088614 6.164337 3.092521 2.495325 4.199687 4.049595 1.782800 0.000000 10.989922 9.841982 9.056165 4.627853 7.267395 2.792848 6.238542 4.042673 5.169433 5.093106 3.656645 3.380376 2.178804 2.835510 1.107792 2.184526 6.239502 7.432781 7.762909 8.531216 9.072583 9.728385 9.990283 9.657708 3.381012 5.672690 5.030719 5.639923 4.942328 4.063438 4.180840 2.501322 3.091181 3.854319 2.681902 0.000000 12.319789 11.245303 10.506967 5.676318 7.532424 3.441416 7.052711 4.855111 6.230622 5.448548 4.570195 3.949654 2.177585 3.509359 1.106760 2.197048 6.704089 8.341714 8.913768 9.267923 10.248422 10.551624 11.015171 11.003391 4.193486 6.808207 6.286264 5.942633 4.951122 4.178083 4.982339 2.524936 2.483598 4.359369 3.859313 1.785766 0.000000 13.156862 11.784913 11.183307 5.845960 9.309205 3.930544 8.402644 6.045181 7.244971 6.948776 5.160080 3.510298 3.509296 2.194232 2.190729 1.105721 8.298985 9.663294 9.954932 10.803659 11.293069 12.036575 12.279556 11.788712 5.638341 7.506586 7.227346 7.203113 6.747850 3.848905 4.368237 4.354582 3.834653 2.556822 2.509192 2.502336 2.555854 0.000000 13.360337 11.924608 11.566492 5.462202 8.608364 3.346976 8.067092 5.674329 7.059228 6.232683 4.728650 2.834022 2.833676 2.181815 2.180668 1.110037 7.707530 9.431693 9.917688 10.478921 11.312451 11.798201 12.197894 11.972109 5.454556 7.280851 7.308080 6.303062 5.922938 2.669460 3.858709 3.838949 2.653545 2.496511 3.097642 3.095136 2.495610 1.779049 0.000000 4.062160 2.865047 2.790075 4.616029 4.957645 6.135646 2.694617 4.060942 2.518739 4.770769 4.832177 7.144719 6.912648 7.941323 7.733980 8.610776 4.092768 2.191366 1.092895 3.451944 2.165950 3.909151 3.439929 2.673869 4.470088 2.443979 2.203362 5.177192 5.723946 7.936223 6.777829 6.418517 7.728123 8.803130 7.417888 7.185254 8.479180 9.279669 9.343395 0.000000 6.130893 6.086502 6.091743 6.629055 2.148903 7.340513 2.718825 4.907172 4.200048 4.230107 6.283102 8.673380 7.530510 9.756624 8.738654 9.949765 2.700206 2.178415 3.437735 1.091247 3.907813 2.179040 3.449067 5.408899 5.204319 4.732020 4.627849 4.706399 4.681881 9.045201 8.669498 6.671104 7.926774 10.725975 9.650532 8.562868 9.094715 10.804095 10.341638 4.353731 0.000000 4.838073 5.592013 5.640986 8.495698 4.635051 9.517149 4.646432 7.022415 5.960267 6.601708 8.344554 10.807381 9.811661 11.834050 10.917091 12.125336 5.080602 3.440646 3.911402 2.161821 3.419613 1.094781 2.172807 4.700042 7.288467 6.321463 6.104930 7.033671 7.140377 11.281901 10.677917 8.955438 10.308626 12.795247 11.582117 10.592419 11.308991 12.916604 12.617868 5.003904 2.498295 0.000000 2.420536 3.761118 3.826415 8.680509 6.332995 10.059021 5.370586 7.643781 6.251272 7.690706 8.774791 11.222059 10.580330 12.118326 11.518640 12.610866 6.327536 3.948507 3.450072 3.451837 2.178982 2.187765 1.093056 2.754205 7.928131 6.389556 6.095168 8.110752 8.439316 11.877055 10.921887 9.833982 11.261031 13.029574 11.662798 11.005640 12.059053 13.304576 13.265217 4.336996 4.356601 2.518629 0.000000 0.4371534 0.0921870 0.0811351 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= 269 269 269 269 269 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 16653 NPrTT= 85639 LenC2= 13249 LenP2D= 41284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.22D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 266 266 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1216.78201334562 -1216.67203923654 0.109974109078 -1217.10808941911 -0.436050182561 -1217.12081883943 -0.012729420329 -1217.24947018409 -0.128651344659 -1217.25631988345 -0.006849699352 -1217.25742978768 -0.001109904232 -1217.25764586577 -0.000216078094 -1217.25766450332 -0.000018637553 -1217.25753990241 0.000124600918 -1217.25753965305 0.000000249358 -1217.25754039018 -0.000000737127 -1217.25754049186 -0.000000101686 -1217.25754051742 -0.000000025562 -1217.25754052010 -0.000000002677 -1217.25754052027 -0.000000000172 -1217.25754052027 0.000000000001 -1217.25754052 17 1.212668422349e+03 -6.969495371263e+03 2.480612534955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.75640234e+00 -4.04308282e-01 -1.03801059e+00 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 9 9 9 8 8 7 7 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 -0.068830358 -0.019929974 -0.001927463 0.027409019 0.028281931 0.063809404 0.031081103 0.029102584 -0.061737680 -0.028634771 0.042608977 0.048102021 -0.021705114 -0.071500184 0.006718748 0.000107229 0.006651201 -0.010218609 0.008049935 0.010406517 -0.001109077 0.001169636 0.005807589 -0.010218924 -0.009107803 0.002416499 0.004887236 0.009898991 -0.006735200 0.002413295 0.030700596 -0.032896582 -0.032653372 -0.004553793 -0.004200139 0.013006139 -0.000931796 -0.010190556 0.003120577 0.000404692 0.006480004 0.002122524 0.001766955 -0.000848661 -0.006155007 0.006167406 0.005097393 -0.004004087 0.012862046 0.062632541 -0.008430589 0.017351684 -0.003905988 -0.000174949 0.004945463 0.004164351 -0.000151793 0.004908194 -0.015399024 -0.000115395 -0.005722490 0.009459047 -0.000043390 -0.008203425 -0.004292799 0.000227277 -0.011793105 -0.002821764 -0.000001900 0.012096546 -0.036586910 0.000070341 -0.003098940 -0.001915083 0.006263582 0.003278646 -0.004531282 -0.006949996 -0.000463128 -0.001937554 0.001509509 -0.003036070 0.001049918 -0.002337436 -0.002836377 -0.001049235 0.000788926 -0.000123753 0.001336225 -0.002390400 0.002145903 -0.005324874 -0.008667257 0.001547006 0.002378730 0.003996873 -0.001698046 0.003111607 -0.002373959 0.000462429 -0.000996703 0.001202375 -0.001260483 -0.001817171 -0.000139329 -0.002119237 0.000387704 0.001344988 0.000394485 -0.001696363 -0.000153880 0.000142249 -0.000043628 -0.000204573 0.000148572 -0.002054704 0.000946028 0.001566766 0.002028359 -0.000132045 -0.000753605 0.005811258 -0.000044186 -0.000844265 -0.001831343 -0.000063140 -0.002888991 0.003293285 -0.000131410 0.071500184 0.017229939 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1217.28721347262 -1217.28722900074 -0.000015528128 -1217.28722891133 0.000000089409 -1217.28722906431 -0.000000152973 -1217.28722908294 -0.000000018628 -1217.28722908789 -0.000000004954 -1217.28722908822 -0.000000000330 -1217.28722908825 -0.000000000033 -1217.28722908827 -0.000000000021 -1217.28722909 9 1.211575880519e+03 -6.916313560452e+03 2.454704289878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.304150 -24.296446 -24.295545 -18.754421 -18.741120 -14.062504 -14.046205 -10.148895 -10.018212 -10.011166 -9.973405 -9.956508 -9.952638 -9.947508 -9.944789 -9.938450 -9.932119 -9.929966 -9.926873 -9.924231 -9.918781 -9.918032 -9.912707 -9.910664 -1.182993 -1.109785 -1.101217 -0.968538 -0.955740 -0.894804 -0.870261 -0.807217 -0.763554 -0.741373 -0.721851 -0.709340 -0.695209 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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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13102 0.86124 1.03073 0.90934 1.09371 1.41771 1.40084 0.32160 0.49826 0.49888 1.13104 0.86124 1.03052 0.91526 1.39800 1.35939 1.14842 0.50235 0.46348 0.35731 1.13104 0.86125 1.03006 0.91543 1.36261 1.27257 1.27137 0.48361 0.41566 0.42768 1.13251 0.85920 0.97016 0.86643 1.27176 1.06073 1.04619 0.43933 0.35605 0.28442 1.13251 0.85918 0.97376 0.85947 1.28667 1.06242 1.03104 0.41020 0.24216 0.38220 1.15921 0.83105 0.82038 0.70404 0.95853 1.09094 1.02268 0.04231 0.30644 0.18726 1.15920 0.83100 0.82228 0.72219 0.96476 0.96576 1.15083 0.11440 0.07574 0.42391 1.17427 0.81399 0.71905 0.63901 0.86658 0.85967 0.91631 0.07751 0.03250 0.15726 1.17429 0.81415 0.72879 0.69316 0.82657 0.82908 0.98556 0.07081 0.08703 0.24696 1.17424 0.81409 0.72201 0.68957 0.88327 0.86403 0.94001 0.14127 0.08226 0.24227 1.17454 0.81409 0.78608 0.25840 0.85695 0.79334 0.83036 0.03414 0.14768 0.08861 1.17430 0.81422 0.73146 0.64195 0.86717 0.88764 0.88491 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0.22551 0.50470 0.19429 0.51509 0.24852 0.50482 0.22657 0.50974 0.23963 0.51287 0.27621 0.50701 0.22046 0.51954 0.25518 0.51203 0.27269 0.51275 0.27809 0.51193 0.27359 0.51197 0.28160 0.51272 0.27988 0.51465 0.25724 0.51259 0.29299 0.51453 0.20649 0.50421 0.18184 0.51455 0.24849 0.51164 0.22098 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 F F F O O N N 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 -0.163323 -0.167005 -0.171273 -0.286798 -0.239617 -0.122837 -0.230080 -0.256148 -0.456402 -0.553023 0.215815 -0.395727 -0.385618 -0.377794 -0.372782 -0.406381 0.157817 0.463415 -0.445319 -0.345532 0.308426 -0.207528 -0.400501 0.242960 0.257309 0.301015 0.236394 0.268607 0.250633 0.210922 0.272534 0.225287 0.215271 0.209164 0.214485 0.206428 0.207397 0.228115 0.194427 0.278976 0.313951 0.236958 0.267382 0.00000 2.77560093e+00 -3.86579786e-01 -1.16397939e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0549 -0.9826 -2.9585 7.7130 -117.4334 -155.6659 -145.2899 13.6313 -3.6055 -1.9638 22.0297 -16.2029 -5.8268 13.6313 -3.6055 -1.9638 141.7838 35.5736 -12.7082 6.1495 -75.8425 -22.0149 -6.4809 -8.9960 -7.6655 -8.9082 -12150.7339 -2553.9175 -671.4934 267.2522 1.9161 -177.6342 -63.3877 -95.0347 -97.5869 -2521.6912 -2285.3154 -503.5710 7.6148 -9.9612 -101.8701 0 -1217.2872291 4.117E-9 2.657E-5 16.3785334,-12.04644,-4.3320933,10.1345502,-2.680581,-1.4600464 C01 [X(C17H19F3N2O2)] 2.7756009 -0.3865798 -1.1639794 @ 0.000001511 0.000000857 -0.000002338 -0.000020964 -0.000018264 -0.000031818 -0.000044803 -0.000026156 0.000021828 0.000017406 0.000019089 0.000012229 0.000038487 0.000024006 0.000012443 -0.000099649 -0.000038413 0.000052055 0.000050583 -0.000060490 -0.000007364 -0.000029508 -0.000024783 0.000036534 0.000043525 0.000002949 0.000007551 -0.000024453 -0.000038676 -0.000016686 0.000107300 0.000023751 -0.000073671 -0.000002502 -0.000041240 0.000007721 -0.000009018 0.000018479 0.000000696 0.000009311 0.000025602 -0.000010543 -0.000001675 0.000006549 -0.000005612 -0.000012983 0.000015290 0.000005879 -0.000027363 0.000039267 -0.000023881 -0.000055136 0.000026619 0.000000995 0.000020485 -0.000027206 0.000011741 0.000001595 0.000004453 -0.000011578 -0.000040062 0.000062523 0.000004626 -0.000034013 0.000027391 -0.000001108 0.000040316 -0.000046244 -0.000003718 0.000100229 -0.000028446 -0.000004860 0.000001739 -0.000005100 -0.000016246 -0.000002703 0.000002930 0.000000832 -0.000006479 0.000004478 0.000007397 0.000005918 0.000012443 0.000002856 0.000006187 0.000001998 0.000000404 -0.000013600 0.000003367 -0.000023720 -0.000012970 0.000030778 0.000010491 0.000006929 -0.000012741 -0.000001773 0.000005429 0.000010068 0.000003833 -0.000006847 -0.000003672 0.000007339 -0.000009233 -0.000000180 0.000012360 -0.000001141 0.000000334 -0.000003123 -0.000006893 0.000001719 0.000012858 0.000010740 0.000003270 0.000012858 0.000007087 -0.000004064 0.000003727 0.000003272 0.000000631 -0.000001512 -0.000001429 0.000002981 -0.000000689 0.000000860 0.000000117 -0.000005305 -0.000015484 0.000003734 -0.000003709 321.1893095999998 AuxInfo=1/0/N:16,14,15,22,23,20,12,13,10,19,9,8,21,18,17,11,24,1,2,3,6,7,5,4/E:(2,3)(7,8)(18,19,20)/CRV:4.3,5.3,6.3,10.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:43FFFO1O1NNCCCC3CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s4s6s8;s6;s6;s12;s13;s14s15;s5s7s10;s7;s18;s18;s19;s20;s21s22;s1s2s3s21;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000217806 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H19F3N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.1893095999998 0 1 AuxInfo=1/0/N:16,14,15,22,23,20,12,13,10,19,9,8,21,18,17,11,24,1,2,3,6,7,5,4/E:(2,3)(7,8)(18,19,20)/CRV:4.3,5.3,6.3,10.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:43FFFO1O1NNCCCC3CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s4s6s8;s6;s6;s12;s13;s14s15;s5s7s10;s7;s18;s18;s19;s20;s21s22;s1s2s3s21;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3926.inp" -scrdir="/scratch/" chk=000217806-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 000217806 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 19 19 19 16 16 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000599 0.000116 0.149436 0.026128 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.803601e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2032.7461902815 278 652 278 89 89 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 43 43 43 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 0 321.1893095999998 AuxInfo=1/0/N:16,14,15,22,23,20,12,13,10,19,9,8,21,18,17,11,24,1,2,3,6,7,5,4/E:(2,3)(7,8)(18,19,20)/CRV:4.3,5.3,6.3,10.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:43FFFO1O1NNCCCC3CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s4s6s8;s6;s6;s12;s13;s14s15;s5s7s10;s7;s18;s18;s19;s20;s21s22;s1s2s3s21;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268629 0.000000 2.269986 2.260927 0.000000 8.587638 6.838532 7.132247 0.000000 7.781111 7.232476 7.300543 5.486278 0.000000 10.194187 8.719617 8.571251 2.326154 5.790388 0.000000 6.152592 5.297963 5.235101 4.027184 2.387713 4.883167 0.000000 8.035545 6.833640 6.618945 2.445002 3.659465 2.513460 2.404468 0.000000 6.507786 5.295089 5.154791 2.803978 3.624387 3.811547 1.488456 1.550662 0.000000 8.501910 7.430525 7.428432 3.360584 2.485691 3.311492 2.377070 1.553522 2.440943 0.000000 8.893137 7.383220 7.367780 1.275321 4.940930 1.387535 3.706482 1.541447 2.552178 2.578052 0.000000 11.177719 9.515298 9.516658 2.789068 7.108355 1.485577 6.170538 3.887151 5.009485 4.630571 2.477854 0.000000 10.904797 9.656497 9.262370 3.718027 5.863547 1.480711 5.333590 3.005276 4.493261 3.533031 2.564577 2.488913 0.000000 11.905201 10.298210 10.054108 3.959974 8.276720 2.492657 7.199178 4.854719 5.939341 5.802678 3.588415 1.544221 2.950409 0.000000 11.648726 10.436715 9.813269 4.680524 7.216845 2.495760 6.485748 4.172458 5.507074 4.957182 3.656120 2.955766 1.548497 2.543083 0.000000 12.575959 11.163800 10.699823 4.963348 8.373380 2.928236 7.562403 5.168961 6.448303 5.974805 4.232411 2.547505 2.547286 1.546733 1.546628 0.000000 7.407005 6.609289 6.619896 4.310508 1.261155 4.714541 1.408379 2.448260 2.405201 1.532438 3.763456 6.044936 4.940613 7.180677 6.263985 7.377812 0.000000 4.886490 4.346492 4.311253 5.133550 3.014180 6.228808 1.422381 3.762253 2.534372 3.764431 4.995207 7.472752 6.709334 8.459094 7.783368 8.871851 2.528177 0.000000 3.725767 3.019022 2.971228 5.294664 4.412930 6.685944 2.452592 4.383050 2.887438 4.779885 5.386518 7.804289 7.334704 8.679706 8.256123 9.243743 3.782673 1.419213 0.000000 5.065841 5.030743 5.031921 6.400945 2.889974 7.355812 2.488474 4.865065 3.850882 4.504251 6.189454 8.649566 7.688632 9.682607 8.820872 9.989879 3.018806 1.426920 2.451838 0.000000 2.434399 2.437308 2.435176 6.638386 5.378791 8.093074 3.746193 5.787650 4.298851 6.111199 6.790641 9.191842 8.728639 10.040079 9.613736 10.615131 4.973829 2.452483 1.412704 2.816609 0.000000 4.196136 4.685626 4.718278 7.536059 4.230141 8.644402 3.765633 6.152802 4.986433 5.895800 7.432315 9.907224 9.021007 10.905420 10.094412 11.260176 4.422753 2.453910 2.816654 1.407483 2.424740 0.000000 2.784029 3.516696 3.556967 7.660785 5.326671 8.989624 4.277621 6.562128 5.189566 6.600681 7.712761 10.170402 9.503251 11.087368 10.470453 11.563524 5.252698 2.855470 2.461084 2.458995 1.410634 1.412324 0.000000 1.411141 1.424807 1.425732 7.188995 6.799401 8.801359 4.949284 6.695808 5.158176 7.251151 7.500176 9.768704 9.549578 10.501202 10.298296 11.192320 6.271359 3.810179 2.497839 4.317794 1.501548 3.812675 2.531664 0.000000 8.320187 7.320281 6.763586 3.274576 4.042723 2.708664 2.904297 1.104100 2.170977 2.181181 2.195152 4.160546 2.724052 4.832909 3.646559 4.870872 2.942571 4.159149 4.767481 5.189247 6.120993 6.448325 6.865746 7.013517 0.000000 6.430655 4.888859 5.157586 2.294399 4.210044 3.956094 2.155506 2.188762 1.105797 2.985691 2.576072 4.905710 4.938044 5.934794 5.967813 6.686822 3.043398 2.946165 3.009982 4.292599 4.363794 5.316071 5.368631 5.051619 3.036898 0.000000 6.097700 5.018794 4.469741 3.381249 4.387584 4.240407 2.138525 2.209793 1.103879 3.351191 3.113718 5.412740 4.829139 6.095499 5.577657 6.563652 3.236712 2.773320 2.748446 4.123680 4.070180 5.088195 5.089098 4.746613 2.360985 1.798918 0.000000 8.895098 7.636288 7.936602 3.141012 2.903161 3.387670 2.970698 2.211645 2.970161 1.106921 2.653220 4.462471 3.865785 5.821798 5.373580 6.161134 2.149311 4.270963 5.226537 4.987965 6.537662 6.345160 7.034989 7.639473 3.072478 3.132394 4.010656 0.000000 9.379781 8.437609 8.286396 4.150957 2.740995 3.477189 3.238632 2.247077 3.381014 1.101755 3.163570 4.815815 3.244163 5.885834 4.663774 5.783273 2.174187 4.572285 5.676954 5.131373 6.972467 6.536570 7.359435 8.162186 2.433366 4.035503 4.144111 1.782681 0.000000 11.980666 10.313699 10.421117 3.484534 7.306412 2.118827 6.700857 4.464920 5.696785 4.876263 3.157379 1.110605 2.767171 2.185832 3.370633 2.834545 6.363623 8.051593 8.514841 9.133515 9.913059 10.438490 10.810069 10.579493 4.787723 5.594032 6.234034 4.550078 4.918574 0.000000 10.737449 8.933348 9.128562 2.262215 7.241282 2.096349 6.104140 4.033246 4.875996 4.839652 2.495062 1.101131 3.408868 2.207033 3.941391 3.516751 6.135037 7.313875 7.507478 8.548880 8.855978 9.740178 9.898595 9.330677 4.513990 4.535430 5.302646 4.538538 5.245852 1.793775 0.000000 10.308761 9.243722 8.732119 3.966396 5.058690 2.131276 4.641199 2.519941 4.000129 2.933097 2.697214 3.436149 1.100309 3.950906 2.193479 3.507523 4.192767 5.990232 6.718673 6.875390 8.082514 8.208382 8.761316 8.996788 1.991783 4.655781 4.308549 3.539117 2.516472 3.758018 4.219881 0.000000 11.725769 10.456070 10.187921 4.292604 6.067674 2.114161 5.920623 3.701468 5.239997 3.819148 3.232177 2.758666 1.111281 3.354006 2.180577 2.820596 5.297008 7.332766 8.080042 8.206890 9.478856 9.581764 10.172420 10.378313 3.568298 5.630507 5.722857 3.954964 3.340098 2.571250 3.736627 1.779762 0.000000 12.734451 11.025738 10.890981 4.644566 9.216481 3.439656 8.155717 5.844200 6.879645 6.732103 4.479599 2.173017 3.945159 1.106329 3.507953 2.194972 8.131298 9.404283 9.580579 10.643315 10.928495 11.856935 12.007502 11.328696 5.903059 6.760794 7.063741 6.630515 6.830264 2.487699 2.560840 4.989940 4.161538 0.000000 11.274074 9.684810 9.328997 3.851434 8.372189 2.788537 7.013124 4.776970 5.649516 5.958832 3.583171 2.173600 3.375612 1.107375 2.837949 2.187102 7.203866 8.172129 8.233619 9.463248 9.545028 10.609094 10.666927 9.883473 4.693219 5.633707 5.627001 6.088613 6.164337 3.092521 2.495325 4.199688 4.049596 1.782800 0.000000 10.989922 9.841982 9.056165 4.627854 7.267395 2.792848 6.238542 4.042673 5.169434 5.093107 3.656645 3.380376 2.178805 2.835510 1.107792 2.184525 6.239502 7.432782 7.762910 8.531217 9.072583 9.728385 9.990283 9.657708 3.381012 5.672690 5.030719 5.639923 4.942329 4.063438 4.180840 2.501323 3.091182 3.854318 2.681902 0.000000 12.319789 11.245302 10.506967 5.676318 7.532423 3.441416 7.052710 4.855111 6.230622 5.448548 4.570195 3.949654 2.177585 3.509359 1.106759 2.197048 6.704090 8.341714 8.913769 9.267924 10.248422 10.551624 11.015171 11.003392 4.193487 6.808207 6.286264 5.942632 4.951122 4.178083 4.982339 2.524936 2.483598 4.359368 3.859312 1.785766 0.000000 13.156862 11.784912 11.183307 5.845960 9.309204 3.930543 8.402643 6.045180 7.244972 6.948776 5.160080 3.510299 3.509297 2.194232 2.190730 1.105720 8.298985 9.663294 9.954932 10.803659 11.293069 12.036574 12.279556 11.788712 5.638341 7.506585 7.227345 7.203112 6.747850 3.848904 4.368237 4.354582 3.834653 2.556822 2.509192 2.502336 2.555854 0.000000 13.360337 11.924608 11.566492 5.462203 8.608364 3.346977 8.067092 5.674329 7.059229 6.232683 4.728651 2.834023 2.833677 2.181815 2.180668 1.110037 7.707531 9.431694 9.917689 10.478922 11.312452 11.798201 12.197894 11.972109 5.454557 7.280852 7.308080 6.303062 5.922938 2.669460 3.858709 3.838950 2.653546 2.496511 3.097643 3.095136 2.495610 1.779049 0.000000 4.062159 2.865047 2.790075 4.616029 4.957644 6.135646 2.694617 4.060942 2.518738 4.770768 4.832177 7.144719 6.912648 7.941324 7.733980 8.610777 4.092768 2.191366 1.092895 3.451945 2.165950 3.909150 3.439928 2.673869 4.470088 2.443979 2.203363 5.177192 5.723946 7.936223 6.777830 6.418517 7.728123 8.803130 7.417888 7.185255 8.479180 9.279669 9.343396 0.000000 6.130893 6.086502 6.091743 6.629055 2.148903 7.340513 2.718826 4.907172 4.200048 4.230107 6.283102 8.673380 7.530510 9.756625 8.738654 9.949765 2.700206 2.178415 3.437736 1.091247 3.907813 2.179040 3.449067 5.408900 5.204319 4.732020 4.627850 4.706399 4.681881 9.045201 8.669498 6.671104 7.926774 10.725975 9.650532 8.562868 9.094716 10.804095 10.341638 4.353731 0.000000 4.838074 5.592013 5.640986 8.495698 4.635052 9.517150 4.646433 7.022416 5.960267 6.601708 8.344555 10.807381 9.811660 11.834050 10.917091 12.125337 5.080602 3.440647 3.911403 2.161821 3.419613 1.094781 2.172807 4.700043 7.288468 6.321464 6.104931 7.033672 7.140377 11.281902 10.677917 8.955437 10.308626 12.795247 11.582117 10.592419 11.308992 12.916604 12.617869 5.003905 2.498295 0.000000 2.420537 3.761118 3.826415 8.680509 6.332995 10.059021 5.370587 7.643782 6.251272 7.690706 8.774792 11.222059 10.580330 12.118327 11.518641 12.610866 6.327536 3.948507 3.450073 3.451837 2.178982 2.187765 1.093057 2.754206 7.928132 6.389557 6.095169 8.110753 8.439316 11.877055 10.921888 9.833982 11.261031 13.029574 11.662799 11.005641 12.059054 13.304577 13.265217 4.336996 4.356601 2.518630 0.000000 C17H19F3N2O2 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 0 321.1893095999998 AuxInfo=1/0/N:16,14,15,22,23,20,12,13,10,19,9,8,21,18,17,11,24,1,2,3,6,7,5,4/E:(2,3)(7,8)(18,19,20)/CRV:4.3,5.3,6.3,10.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:43FFFO1O1NNCCCC3CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s4s6s8;s6;s6;s12;s13;s14s15;s5s7s10;s7;s18;s18;s19;s20;s21s22;s1s2s3s21;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4371534 0.0921870 0.0811352 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= 16653 NPrTT= 85639 LenC2= 13249 LenP2D= 41284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.22D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 267 267 267 267 267 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1216.79528869227 -1216.56357202058 0.231716671683 -1217.11458168339 -0.551009662808 -1217.12104436507 -0.006462681675 -1217.20802918819 -0.086984823125 -1217.28546185125 -0.077432663058 -1217.28617995556 -0.000718104314 -1217.28673581654 -0.000555860979 -1217.28680380747 -0.000067990932 -1217.28681353065 -0.000009723180 -1217.28705802719 -0.000244496538 -1217.28706276038 -0.000004733192 -1217.28705997216 0.000002788230 -1217.28706345051 -0.000003478352 -1217.28706359384 -0.000000143329 -1217.28706359585 -0.000000002014 -1217.28706359630 -0.000000000448 -1217.28706359636 -0.000000000062 -1217.28706359638 -0.000000000019 -1217.28706360 19 1.211576762958e+03 -6.916314669016e+03 2.454704652180e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254284 IEndB= 254284 NGot= 402653184 MDV= 402493103 LenX= 402493103 LenY= 402415378 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652472 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= 670000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 4.28D+02 7.35D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 1.38D+02 1.79D+00. 129 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 4.94D-01 6.08D-02. 129 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 2.59D-04 3.07D-03. 91 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 3.86D-08 1.41D-05. 13 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 4.37D-12 2.37D-07. 3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 1.44D-15 6.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 623 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.392 -0.159 199.592 -0.693 5.088 132.510 441.768 25.857 401.305 1.470 17.165 233.507 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5830.200S 2017-11-30T03:31:19.000+01:00 -24.30415 -24.29645 -24.29554 -18.75443 -18.74111 -14.06249 -14.04617 -10.14890 -10.01821 -10.01115 -9.97341 -9.95648 -9.95263 -9.94751 -9.94479 -9.93843 -9.93213 -9.92997 -9.92688 -9.92424 -9.91878 -9.91801 -9.91269 -9.91065 -1.18299 -1.10979 -1.10122 -0.96854 -0.95573 -0.89480 -0.87024 -0.80722 -0.76355 -0.74136 -0.72185 -0.70934 -0.69521 -0.67348 -0.64450 -0.63458 -0.60344 -0.58931 -0.58222 -0.56200 -0.54373 -0.53695 -0.50932 -0.50895 -0.50129 -0.49068 -0.47981 -0.46351 -0.45652 -0.44248 -0.43791 -0.42649 -0.41910 -0.41309 -0.40826 -0.40127 -0.39755 -0.39499 -0.39011 -0.38707 -0.38556 -0.38348 -0.37126 -0.36388 -0.36118 -0.35611 -0.35468 -0.35245 -0.34826 -0.33902 -0.33859 -0.33731 -0.32932 -0.32683 -0.32338 -0.31439 -0.30535 -0.30117 -0.29768 -0.27950 -0.24916 -0.22319 -0.21686 -0.21500 -0.20635 -0.07498 -0.06684 -0.03835 -0.02167 0.03436 0.04486 0.04886 0.05321 0.06035 0.06783 0.07429 0.07830 0.08331 0.09121 0.09868 0.09989 0.10347 0.10917 0.11333 0.12142 0.12826 0.13306 0.13979 0.14384 0.14604 0.15071 0.16010 0.16152 0.16987 0.17177 0.17880 0.17923 0.18105 0.18553 0.18712 0.19398 0.19842 0.20599 0.20922 0.21512 0.22054 0.23206 0.23473 0.24466 0.24829 0.25325 0.26016 0.26734 0.26854 0.27654 0.28217 0.28840 0.28919 0.29267 0.29783 0.30511 0.30926 0.31041 0.32582 0.33062 0.33189 0.33991 0.34592 0.34645 0.35612 0.36427 0.36862 0.37577 0.38226 0.38648 0.39317 0.39549 0.40476 0.40783 0.41087 0.42124 0.42564 0.43238 0.43709 0.44319 0.45141 0.45825 0.45955 0.46960 0.47474 0.48227 0.49310 0.50909 0.51254 0.52670 0.53999 0.54769 0.55234 0.56731 0.58070 0.60599 0.62120 0.63926 0.64801 0.67195 0.68171 0.69474 0.70563 0.71108 0.73881 0.75889 0.76652 0.77405 0.78444 0.80313 0.81466 0.82696 0.83877 0.84233 0.86008 0.87750 0.88312 0.90044 0.90492 0.92146 0.93414 0.94377 0.94616 0.95244 0.95710 0.96802 0.97679 0.98799 0.99510 1.00724 1.01210 1.01465 1.04243 1.04724 1.06521 1.07579 1.08658 1.08999 1.10286 1.11700 1.12671 1.13280 1.13723 1.13854 1.15448 1.17133 1.17783 1.19606 1.23224 1.24116 1.28656 1.30240 1.33340 1.34842 1.38280 1.43779 1.45345 1.46672 1.49451 1.52043 1.69878 1.70169 1.76630 1.86846 2.19642 22.23697 22.39584 22.41744 22.45695 22.47627 22.54950 22.55458 22.56066 22.56484 22.58604 22.63268 22.63773 22.64466 22.64925 22.66622 22.71136 22.76912 31.50922 31.51224 41.54717 41.55682 52.90018 52.94115 53.06706 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 F F F O O N N 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 -0.163312 -0.166999 -0.171264 -0.286845 -0.239564 -0.122397 -0.229924 -0.256254 -0.456333 -0.553165 0.216062 -0.395782 -0.385892 -0.378002 -0.372597 -0.406120 0.157734 0.463203 -0.445271 -0.345498 0.308458 -0.207465 -0.400615 0.242934 0.257337 0.301002 0.236404 0.268664 0.250661 0.210808 0.272514 0.225302 0.215164 0.209187 0.214490 0.206329 0.207348 0.228065 0.194315 0.278973 0.313982 0.236944 0.267417 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 F F F O O N N C C C C C C C C C C C C C C C C C -0.163312 -0.166999 -0.171264 -0.286845 -0.239564 -0.122397 -0.229924 0.001082 0.081072 -0.033839 0.216062 0.087539 0.054574 0.045676 0.041081 0.016260 0.157734 0.463203 -0.166298 -0.031516 0.308458 0.029479 -0.133197 0.242934 0.00000 2.75336128e+00 5.53993559e-01 1.14950234e+00 2.89392268e+02 -1.58527822e-01 1.99592196e+02 -6.93483579e-01 5.08775390e+00 1.32509773e+02 -26.4499 -13.3897 -5.2909 -0.0007 0.0001 0.0005 5.6451 12.2646 18.8410 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.3644 -7.7985 12.5719 39.6852 51.3601 59.7720 81.3469 104.1930 119.0238 134.1438 160.8545 180.4370 191.9500 231.4151 257.2936 271.6264 290.3785 296.9013 305.7576 341.6079 357.1968 390.1554 393.5757 398.5565 423.1591 432.4103 443.9361 483.3124 498.6758 517.0842 541.4969 559.1143 601.8368 608.7362 626.9918 633.3395 653.9919 693.9799 697.3785 705.3309 757.5819 788.9247 801.2986 812.5370 830.7067 843.6755 874.9846 877.9952 910.5735 932.9548 934.3137 947.8024 948.4828 979.4007 980.6675 982.3379 1004.4067 1009.1432 1017.7296 1041.3136 1052.4754 1070.2406 1089.1209 1090.8494 1101.9185 1119.0571 1121.3446 1136.5264 1153.1791 1156.5694 1192.2379 1203.1332 1212.7834 1223.6550 1234.7373 1255.7796 1259.6553 1267.8921 1273.5755 1289.8213 1310.6865 1323.9465 1327.6556 1335.4559 1337.8234 1343.6570 1347.5729 1356.3971 1362.3092 1396.1976 1422.0540 1445.5666 1450.6504 1455.9455 1461.1808 1465.1086 1472.2009 1481.6440 1489.0079 1500.0326 1574.7889 1593.6440 1619.5951 1632.9310 2955.3103 2961.3734 2970.0571 2985.7172 2990.8299 2996.9303 3007.3715 3024.5180 3041.4868 3049.2869 3058.2190 3066.2884 3089.9452 3093.3492 3094.5398 3149.9449 3174.7865 3179.8538 3192.8017 15.6746 4.6011 4.4252 4.4521 6.7326 4.7338 6.9942 3.6260 4.7833 6.1759 4.5819 3.5013 3.2409 4.7190 3.0722 3.9969 3.1871 4.1953 6.3097 8.6749 4.0821 4.5657 2.5704 3.5003 3.3228 5.2709 3.4323 4.1922 3.4134 3.8785 3.9264 3.7324 2.9340 11.8391 5.5904 4.4416 7.0826 2.1862 6.6316 5.6931 6.2543 4.6635 1.5035 1.3781 2.7545 1.5079 2.5003 1.6981 2.3519 2.0302 1.4354 1.4078 3.6731 2.4908 8.9554 5.8774 1.3357 6.2072 2.3849 1.9102 1.9538 3.1468 1.9668 2.3180 3.2916 1.9750 2.2997 2.1513 1.3449 1.2894 1.1111 1.5963 2.0003 1.5609 2.2159 1.2737 1.4021 2.2491 1.2311 1.4675 1.9083 1.3082 1.3449 1.7023 1.4174 1.4787 1.4619 1.4051 2.1123 6.2272 3.0435 1.4083 2.0648 1.0894 1.0870 1.0927 1.0827 1.0995 2.3769 1.1591 7.3461 6.2710 6.0754 10.3828 1.0710 1.0697 1.0647 1.0609 1.0611 1.0584 1.0656 1.0844 1.0959 1.1023 1.1031 1.1057 1.0986 1.0919 1.0923 1.0889 1.0914 1.0946 1.0961 0.0016 0.0002 0.0004 0.0041 0.0105 0.0100 0.0273 0.0232 0.0399 0.0655 0.0698 0.0672 0.0704 0.1489 0.1198 0.1737 0.1583 0.2179 0.3475 0.5964 0.3069 0.4095 0.2346 0.3276 0.3506 0.5807 0.3985 0.5770 0.5001 0.6110 0.6783 0.6874 0.6261 2.5848 1.2948 1.0497 1.7848 0.6203 1.9002 1.6687 2.1149 1.7101 0.5688 0.5361 1.1199 0.6324 1.1278 0.7712 1.1489 1.0411 0.7382 0.7451 1.9469 1.4077 5.0743 3.3416 0.7939 3.7244 1.4554 1.2204 1.2751 2.1236 1.3746 1.6251 2.3548 1.4572 1.7037 1.6372 1.0537 1.0162 0.9305 1.3614 1.7335 1.3770 1.9904 1.1834 1.3108 2.1302 1.1765 1.4384 1.9315 1.3510 1.3967 1.7887 1.4946 1.5730 1.5641 1.5231 2.3098 7.1522 3.6262 1.7339 2.5601 1.3606 1.3674 1.3819 1.3826 1.4221 3.1049 1.5366 10.7337 9.3836 9.3894 16.3117 5.5113 5.5273 5.5337 5.5723 5.5921 5.6009 5.6783 5.8443 5.9729 6.0389 6.0785 6.1249 6.1799 6.1558 6.1627 6.3657 6.4811 6.5212 6.5834 0.0415 0.4107 0.5125 0.2300 3.2882 0.8591 2.4055 1.8849 5.2285 0.2643 2.5434 0.4096 0.6433 3.3178 2.6459 1.6620 4.1539 1.9355 0.5472 9.9523 16.0352 2.8481 5.6678 8.4925 4.1169 0.0847 1.4361 4.5955 0.3284 3.9202 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