Gaussian 09 GINC-KIMIK2032 CBGUSER 000184303 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 460.66070959999973 0 1 AuxInfo=1/0/N:29,32,27,20,19,25,26,17,22,30,23,16,14,24,18,15,21,31,28,1,2,3,4,13,12,11,8,9,6,10,7,5/E:(21,22,23)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,26.1,27.1,28.1/rA:48ClFFFOOOO1O1OO1NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3CCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8s9;s7;;s12s14;s5;s14s16;s13s14;s15;s16s19;s5;s6s18;;s1s21;s21;s23s24;s23s25;s2s3s4s23;s6;s7;s10s11s30;s10;s17;s19;s20;s22;s22;s25;s26;s27;s29;s29;s29;s30;s30;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32685.inp" -scrdir="/scratch/" chk=000184303.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 000184303 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 35 19 19 19 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 5 5 6 6 7 7 8 9 10 10 11 12 13 14 14 14 15 16 16 17 18 19 19 20 21 21 22 22 23 23 23 24 25 25 26 27 29 29 29 30 30 30 32 32 32 24 28 28 28 16 21 22 29 13 30 12 12 31 32 31 15 18 15 17 18 19 17 20 33 22 20 34 35 24 25 36 37 26 27 28 26 27 38 39 40 41 42 43 31 44 45 46 47 48 1.7049 1.3424 1.3442 1.3441 1.3843 1.3949 1.4313 1.4461 1.3965 1.4494 1.2196 1.2212 1.3757 1.4538 1.2053 1.472 1.2983 1.4095 1.3986 1.4916 1.4132 1.398 1.4104 1.0933 1.5218 1.3853 1.0984 1.0911 1.408 1.3969 1.106 1.1091 1.4053 1.4022 1.5038 1.3944 1.3976 1.0929 1.0952 1.0941 1.095 1.0932 1.099 1.5187 1.1094 1.1097 1.0945 1.0945 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 22 13 31 8 8 9 7 15 15 17 12 12 14 5 5 17 14 14 16 13 13 14 15 15 20 16 16 19 5 5 24 6 6 6 18 18 36 26 26 27 1 1 21 21 21 27 23 23 24 23 23 25 2 2 2 3 3 4 6 6 6 41 41 42 7 7 7 31 31 44 10 10 11 10 10 10 46 46 47 5 6 7 10 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 32 32 32 21 29 30 32 9 15 15 18 17 18 18 14 19 19 17 20 20 16 33 33 14 22 22 20 34 34 19 35 35 24 25 25 18 36 37 36 37 37 27 28 28 21 26 26 27 38 38 24 39 39 25 40 40 3 4 23 4 23 23 41 42 43 42 43 43 31 44 45 44 45 45 11 30 30 46 47 48 47 48 48 120.3649 114.2535 108.2455 116.9834 124.608 117.3827 117.9961 113.4257 119.7429 122.2583 117.9903 121.7843 117.8029 120.4126 124.7895 112.6369 122.5023 118.6457 119.5208 121.8304 116.5504 127.6437 115.741 120.3327 119.0634 120.6026 118.311 119.8016 121.8871 114.4476 123.8208 121.4723 109.3053 111.6924 103.362 111.2889 111.5978 109.348 120.675 118.174 121.1508 119.811 120.6937 119.4946 118.736 120.8586 120.4035 119.3403 121.0593 119.5999 120.2799 121.0348 118.685 103.6155 103.662 116.2573 103.9074 113.9937 113.9556 102.5484 109.9285 111.3986 110.9352 110.9724 110.7947 109.2108 112.0798 102.1741 111.4513 111.8025 109.79 122.5683 107.2665 130.1612 109.2417 109.8558 102.4488 110.9006 111.987 112.0602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 16 16 29 29 29 22 22 22 30 13 13 13 32 32 31 31 31 8 8 9 9 7 7 17 17 18 18 15 15 18 18 15 15 17 17 12 12 14 14 5 5 20 20 5 5 17 17 13 13 13 14 14 14 15 15 34 34 5 5 25 25 5 5 24 24 27 27 28 28 26 26 28 28 26 26 26 27 27 27 1 1 21 21 21 21 38 38 7 7 44 44 45 45 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 12 12 12 12 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 30 30 30 30 30 30 16 16 21 21 22 22 22 29 29 29 13 30 30 30 31 31 32 32 32 15 15 15 15 18 18 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 22 22 22 22 22 22 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 26 26 26 26 27 27 27 27 31 31 31 31 31 31 17 20 24 25 18 36 37 41 42 43 18 31 44 45 11 30 46 47 48 14 19 14 19 14 22 12 19 12 19 16 33 16 33 13 22 13 22 20 34 20 34 14 33 14 33 19 35 19 35 6 36 37 6 36 37 16 35 16 35 1 26 1 26 27 38 27 38 24 39 24 39 25 40 25 40 2 3 4 2 3 4 23 39 23 39 23 40 23 40 10 11 10 11 10 11 -19.8408 163.1734 140.8817 -44.9045 -79.7793 43.8192 161.2686 174.4611 -67.5 55.7071 -166.4345 85.0076 -38.9979 -156.4681 -0.8621 179.7882 -65.4697 56.3867 175.6389 -162.7677 17.3824 18.4924 -161.3576 -179.9537 3.1204 -177.8763 1.9698 1.0425 -179.1114 0.0015 -179.3709 -178.9631 1.6644 95.097 -87.605 -85.966 91.332 177.5122 -2.0776 -2.3399 178.0703 -178.3724 0.9849 -1.6714 177.6859 178.3814 -1.4127 1.3165 -178.4776 102.4043 -21.4322 -143.8899 -74.5428 161.6206 39.1629 0.7063 -179.5041 -179.7102 0.0794 -5.4359 174.274 -179.8001 -0.0903 -174.0301 5.4761 -0.2075 179.2987 -0.482 179.7749 179.6648 -0.0784 0.1839 -179.5911 -179.9672 0.2577 -178.8362 -58.3796 60.675 1.3113 121.7679 -119.1775 -179.8613 -0.1144 0.4315 -179.8216 0.1596 179.9399 -179.3488 0.4314 178.8984 -0.3845 -56.7267 123.9904 66.5703 -112.7126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 288 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 48 48 48 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= 26106 NPrTT= 135140 LenC2= 20098 LenP2D= 59995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 4.09D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Using GEDIIS/GDIIS optimizer. local minimum Step number 61 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00097 0.00247 0.00538 0.00647 0.00715 0.00797 0.01022 0.01094 0.01336 0.01446 0.01602 0.01678 0.01787 0.01929 0.01972 0.02019 0.02034 0.02057 0.02067 0.02079 0.02097 0.02098 0.02103 0.02119 0.02129 0.02162 0.02178 0.02241 0.03451 0.03470 0.03731 0.04290 0.06103 0.06374 0.07025 0.07281 0.09212 0.09332 0.09543 0.10171 0.10485 0.10554 0.10638 0.11159 0.11483 0.11608 0.13481 0.14352 0.15098 0.15326 0.15649 0.15700 0.15969 0.15986 0.15994 0.16001 0.16020 0.16038 0.16089 0.16815 0.17661 0.19491 0.20520 0.21677 0.22148 0.22467 0.22693 0.23279 0.23623 0.23747 0.23845 0.24075 0.24355 0.24582 0.24699 0.24984 0.25015 0.25047 0.25159 0.25447 0.25650 0.25947 0.26197 0.26596 0.27269 0.29812 0.30507 0.30884 0.32493 0.32568 0.32773 0.32834 0.33098 0.33257 0.33525 0.33673 0.33877 0.34105 0.34173 0.34256 0.34287 0.34295 0.34301 0.34423 0.34473 0.34524 0.34680 0.35283 0.36294 0.36372 0.37866 0.38232 0.39480 0.41083 0.41305 0.42043 0.42472 0.42814 0.44215 0.44578 0.45185 0.45299 0.45917 0.46319 0.47041 0.47495 0.48382 0.49250 0.50209 0.51217 0.54553 0.55574 0.61039 0.78409 0.84095 0.95013 1.01218 RFO step: Lambda=-6.11046097D-08. 1 2 3 0.00149418 0.00000125 0.00000000 0.00000102 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.41287 2.67310 2.67504 2.69426 2.66293 2.65700 2.78526 2.78922 2.79360 2.75087 2.44038 2.44858 2.62924 2.80783 2.35896 2.78922 2.48188 2.68658 2.66657 2.83704 2.67436 2.66934 2.67143 2.06452 2.88552 2.65065 2.06497 2.06526 2.67772 2.67502 2.08848 2.07852 2.67182 2.67173 2.83644 2.65296 2.65824 2.06668 2.06622 2.06623 2.08218 2.09464 2.09066 2.89427 2.08680 2.08570 2.08349 2.08380 2.07558 2.12847 1.97486 1.86628 2.02498 2.15643 2.06313 2.06360 1.94340 2.05906 2.17452 2.04905 2.10828 2.05093 2.12384 2.14547 2.01748 2.11842 2.09778 2.07236 2.11305 2.00134 2.22257 2.04494 2.09060 2.07321 2.11934 2.07525 2.08408 2.12386 2.04041 2.15178 2.08778 1.91045 1.94418 1.84199 1.92798 1.92058 1.91690 2.10319 2.08375 2.09544 2.09108 2.08520 2.10689 2.09324 2.09739 2.09255 2.08163 2.10867 2.09277 2.09357 2.09931 2.09030 1.86664 1.84501 1.96486 1.84330 1.96711 1.96735 1.84000 1.92832 1.96218 1.91307 1.92169 1.89791 1.95680 1.93987 1.84318 1.90812 1.91016 1.90414 2.16666 1.89760 2.21888 1.91993 1.92282 1.82784 1.90899 1.94116 1.94199 -0.54898 2.65662 2.62351 -0.60461 -1.39385 0.74346 2.82301 -3.10840 -1.04293 1.08084 -3.03612 1.31079 -0.83071 -2.89341 0.00267 -3.12970 -1.06808 1.03775 3.12765 -2.92063 0.20389 0.22680 -2.93186 3.08820 0.13443 3.13140 0.00760 -0.04681 3.11258 0.03735 -3.10768 -3.07029 0.06786 1.81921 -1.49003 -1.35881 1.61514 3.12219 -0.01006 -0.03664 3.11430 -3.12866 0.01646 -0.05468 3.09043 3.10386 -0.03863 0.02519 -3.11730 1.73081 -0.41613 -2.53561 -1.21888 2.91736 0.79789 0.01992 -3.12076 -3.13127 0.01124 -0.08113 3.06468 -3.13953 0.00628 -3.06215 0.07670 -0.00932 3.12952 -0.00895 -3.13430 -3.10747 0.05036 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0.00000 0.00006 -0.00002 0.00088 0.00105 -0.00119 -0.00138 0.00017 0.00025 0.00018 -0.00018 -0.00013 -0.00017 0.00024 -0.00012 -0.00037 -0.00027 -0.00001 -0.00001 0.00191 0.00191 0.00184 0.00000 0.00030 0.00006 0.00035 -0.00023 -0.00019 0.00041 0.00010 0.00031 0.00000 -0.00022 -0.00014 -0.00012 -0.00005 -0.00030 -0.00034 -0.00041 -0.00044 -0.00022 -0.00026 0.00008 0.00004 0.00035 0.00027 0.00016 0.00009 -0.00014 -0.00021 0.00002 -0.00005 -0.00010 -0.00017 -0.00018 -0.00004 -0.00012 -0.00012 -0.00014 -0.00007 -0.00010 -0.00003 -0.00031 -0.00031 -0.00012 -0.00012 0.00035 0.00029 0.00016 0.00010 0.00002 0.00007 0.00030 0.00035 0.00001 -0.00010 -0.00027 -0.00038 -0.00033 -0.00022 -0.00035 -0.00005 0.00006 -0.00008 0.00003 -0.00002 0.00003 -0.00002 -0.00011 0.00001 -0.00005 0.00007 0.00031 0.00031 0.00053 0.00053 0.00054 0.00054 -0.00002 0.00002 0.00007 -0.00006 -0.00001 0.00008 0.00001 -0.00007 0.00010 0.00000 0.00000 0.00002 -0.00004 0.00000 -0.00002 -0.00011 -0.00001 0.00003 -0.00002 -0.00008 0.00000 0.00003 0.00000 0.00002 -0.00004 -0.00002 -0.00001 0.00001 -0.00008 0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00017 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00011 0.00000 -0.00008 -0.00005 -0.00001 -0.00004 0.00005 0.00001 0.00000 -0.00003 0.00003 0.00003 -0.00006 0.00003 0.00011 -0.00013 0.00000 -0.00001 0.00000 0.00001 -0.00011 0.00006 0.00003 -0.00003 0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00008 0.00003 0.00002 0.00002 -0.00010 0.00001 0.00005 -0.00001 0.00009 -0.00024 0.00013 -0.00002 0.00003 -0.00001 0.00002 -0.00007 0.00006 -0.00004 -0.00007 0.00011 -0.00009 -0.00003 0.00012 0.00017 0.00001 -0.00003 -0.00003 -0.00012 0.00002 -0.00004 0.00000 -0.00019 0.00006 0.00007 0.00010 0.00018 0.00005 -0.00021 0.00010 -0.00010 -0.00004 -0.00005 0.00003 0.00002 0.00002 -0.00005 -0.00003 0.00000 0.00008 -0.00002 0.00088 0.00108 -0.00126 -0.00143 0.00002 0.00006 0.00000 -0.00013 -0.00009 -0.00008 0.00028 -0.00012 -0.00042 -0.00028 -0.00010 -0.00013 0.00225 0.00224 0.00217 -0.00004 0.00016 0.00015 0.00035 -0.00021 -0.00015 0.00023 0.00003 0.00018 -0.00003 -0.00016 -0.00003 -0.00011 0.00002 -0.00012 -0.00016 -0.00017 -0.00022 -0.00008 -0.00019 0.00012 0.00002 0.00038 0.00025 0.00016 0.00003 -0.00021 -0.00022 -0.00002 -0.00003 0.00004 -0.00001 -0.00004 0.00011 0.00006 0.00004 -0.00012 -0.00011 -0.00002 -0.00001 -0.00030 -0.00030 -0.00013 -0.00013 0.00038 0.00031 0.00020 0.00014 0.00003 0.00009 0.00044 0.00050 0.00005 -0.00013 -0.00038 -0.00055 -0.00138 -0.00127 -0.00138 -0.00097 -0.00087 -0.00098 0.00001 -0.00005 0.00001 -0.00005 -0.00016 0.00002 -0.00010 0.00008 0.00047 0.00044 0.00073 0.00070 0.00069 0.00066 3.41285 2.67312 2.67511 2.69421 2.66292 2.65708 2.78527 2.78915 2.79370 2.75087 2.44038 2.44860 2.62920 2.80783 2.35894 2.78911 2.48187 2.68661 2.66655 2.83696 2.67436 2.66937 2.67144 2.06453 2.88547 2.65064 2.06497 2.06527 2.67764 2.67506 2.08847 2.07854 2.67181 2.67172 2.83627 2.65295 2.65823 2.06667 2.06618 2.06625 2.08218 2.09465 2.09067 2.89428 2.08683 2.08569 2.08348 2.08380 2.07557 2.12859 1.97486 1.86620 2.02494 2.15642 2.06310 2.06365 1.94340 2.05906 2.17450 2.04908 2.10831 2.05087 2.12387 2.14558 2.01735 2.11842 2.09776 2.07236 2.11306 2.00123 2.22264 2.04497 2.09057 2.07323 2.11935 2.07527 2.08406 2.12385 2.04046 2.15170 2.08781 1.91047 1.94421 1.84190 1.92798 1.92064 1.91689 2.10328 2.08351 2.09557 2.09106 2.08523 2.10689 2.09326 2.09731 2.09260 2.08159 2.10860 2.09288 2.09348 2.09928 2.09042 1.86681 1.84503 1.96483 1.84327 1.96699 1.96737 1.83996 1.92832 1.96199 1.91313 1.92176 1.89802 1.95697 1.93992 1.84297 1.90822 1.91006 1.90410 2.16661 1.89763 2.21890 1.91995 1.92277 1.82782 1.90899 1.94124 1.94197 -0.54810 2.65770 2.62225 -0.60604 -1.39383 0.74352 2.82301 -3.10853 -1.04302 1.08076 -3.03584 1.31067 -0.83114 -2.89369 0.00258 -3.12983 -1.06583 1.03999 3.12982 -2.92067 0.20405 0.22695 -2.93151 3.08799 0.13428 3.13164 0.00763 -0.04663 3.11255 0.03719 -3.10771 -3.07040 0.06788 1.81909 -1.49019 -1.35898 1.61492 3.12210 -0.01025 -0.03652 3.11432 -3.12828 0.01671 -0.05452 3.09046 3.10364 -0.03885 0.02517 -3.11732 1.73086 -0.41614 -2.53565 -1.21876 2.91742 0.79792 0.01980 -3.12087 -3.13129 0.01123 -0.08143 3.06438 -3.13966 0.00615 -3.06177 0.07701 -0.00911 3.12966 -0.00892 -3.13421 -3.10703 0.05086 0.00598 -3.13820 3.10379 -0.04038 -2.67520 -0.56180 1.52273 0.50968 2.62308 -1.57558 -3.13456 -0.00912 0.00283 3.12827 0.00311 -3.13591 -3.13567 0.00849 -3.11048 0.04065 -0.95082 2.20030 1.13377 -1.99828 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000011 0.007944 0.001494 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.562688e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 5 5 6 6 7 7 8 9 10 10 11 12 13 14 14 14 15 16 16 17 18 19 19 20 21 21 22 22 23 23 23 24 25 25 26 27 29 29 29 30 30 30 32 32 32 24 28 28 28 16 21 22 29 13 30 12 12 31 32 31 15 18 15 17 18 19 17 20 33 22 20 34 35 24 25 36 37 26 27 28 26 27 38 39 40 41 42 43 31 44 45 46 47 48 1.806 1.4145 1.4156 1.4257 1.4092 1.406 1.4739 1.476 1.4783 1.4557 1.2914 1.2957 1.3913 1.4858 1.2483 1.476 1.3134 1.4217 1.4111 1.5013 1.4152 1.4126 1.4137 1.0925 1.5269 1.4027 1.0927 1.0929 1.417 1.4156 1.1052 1.0999 1.4139 1.4138 1.501 1.4039 1.4067 1.0936 1.0934 1.0934 1.1018 1.1084 1.1063 1.5316 1.1043 1.1037 1.1025 1.1027 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 22 13 31 8 8 9 7 15 15 17 12 12 14 5 5 17 14 14 16 13 13 14 15 15 20 16 16 19 5 5 24 6 6 6 18 18 36 26 26 27 1 1 21 21 21 27 23 23 24 23 23 25 2 2 2 3 3 4 6 6 6 41 41 42 7 7 7 31 31 44 10 10 11 10 10 10 46 46 47 5 6 7 10 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 32 32 32 21 29 30 32 9 15 15 18 17 18 18 14 19 19 17 20 20 16 33 33 14 22 22 20 34 34 19 35 35 24 25 25 18 36 37 36 37 37 27 28 28 21 26 26 27 38 38 24 39 39 25 40 40 3 4 23 4 23 23 41 42 43 42 43 43 31 44 45 44 45 45 11 30 30 46 47 48 47 48 48 121.9526 113.1514 106.9298 116.0231 123.5544 118.2089 118.2358 111.3484 117.9756 124.591 117.4019 120.7957 117.5098 121.6871 122.9263 115.593 121.3766 120.1937 118.7373 121.0687 114.6683 127.3441 117.1662 119.7826 118.7862 121.429 118.9029 119.4087 121.6884 116.907 123.2879 119.6211 109.4608 111.3935 105.5385 110.4649 110.0414 109.8303 120.5038 119.3902 120.0599 119.8101 119.4733 120.7161 119.934 120.1715 119.8943 119.2689 120.8177 119.9069 119.9528 120.2815 119.7656 106.9506 105.7115 112.5783 105.6131 112.7071 112.721 105.4244 110.4844 112.4244 109.6107 110.1049 108.7424 112.1162 111.1464 105.6064 109.327 109.444 109.0993 124.1407 108.7245 127.1324 110.0037 110.1694 104.7277 109.377 111.2202 111.2678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 16 16 29 29 29 22 22 22 30 13 13 13 32 32 31 31 31 8 8 9 9 7 7 17 17 18 18 15 15 18 18 15 15 17 17 12 12 14 14 5 5 20 20 5 5 17 17 13 13 13 14 14 14 15 15 34 34 5 5 25 25 5 5 24 24 27 27 28 28 26 26 28 28 26 26 26 27 27 27 1 1 21 21 21 21 38 38 7 7 44 44 45 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 12 12 12 12 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 30 30 30 30 30 16 16 21 21 22 22 22 29 29 29 13 30 30 30 31 31 32 32 32 15 15 15 15 18 18 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 22 22 22 22 22 22 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 26 26 26 26 27 27 27 27 31 31 31 31 31 17 20 24 25 18 36 37 41 42 43 18 31 44 45 11 30 46 47 48 14 19 14 19 14 22 12 19 12 19 16 33 16 33 13 22 13 22 20 34 20 34 14 33 14 33 19 35 19 35 6 36 37 6 36 37 16 35 16 35 1 26 1 26 27 38 27 38 24 39 24 39 25 40 25 40 2 3 4 2 3 4 23 39 23 39 23 40 23 40 10 11 10 11 10 -31.4542 152.2129 150.3162 -34.6414 -79.8617 42.5969 161.7464 -178.098 -59.7555 61.9278 -173.9568 75.1028 -47.5964 -165.7802 0.1531 -179.3188 -61.1967 59.4586 179.2014 -167.3399 11.6821 12.9945 -167.9834 176.9406 7.7025 179.4162 0.4356 -2.6817 178.3376 2.1402 -178.0569 -175.9145 3.8884 104.2329 -85.3722 -77.8541 92.5408 178.8882 -0.5764 -2.0991 178.4363 -179.2589 0.9429 -3.1331 177.0688 177.838 -2.2131 1.4432 -178.6079 99.1684 -23.8427 -145.2797 -69.8364 167.1525 45.7155 1.1413 -178.8063 -179.4086 0.6437 -4.6486 175.5931 -179.8819 0.3598 -175.448 4.3944 -0.5338 179.3086 -0.5127 -179.5824 -178.0451 2.8852 0.3398 -179.7978 177.8556 -2.282 -153.1984 -32.1155 87.3253 29.258 150.3409 -90.2182 -179.5978 -0.5195 0.1613 179.2397 0.1876 -179.6755 -179.6552 0.4817 -178.2441 2.3041 -54.5203 126.0279 64.921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460.66070959999973 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AuxInfo=1/0/N:29,32,27,20,19,25,26,17,22,30,23,16,14,24,18,15,21,31,28,1,2,3,4,13,12,11,8,9,6,10,7,5/E:(21,22,23)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,26.1,27.1,28.1/rA:48ClFFFOOOO1O1OO1NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3CCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8s9;s7;;s12s14;s5;s14s16;s13s14;s15;s16s19;s5;s6s18;;s1s21;s21;s23s24;s23s25;s2s3s4s23;s6;s7;s10s11s30;s10;s17;s19;s20;s22;s22;s25;s26;s27;s29;s29;s29;s30;s30;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.437646 0.000000 5.363097 2.274281 0.000000 5.878300 2.264054 2.263395 0.000000 2.969846 6.436470 6.407689 6.360030 0.000000 7.657391 6.498856 7.881432 7.888488 5.330544 0.000000 8.599849 8.789373 9.610466 10.334370 6.772462 3.606540 0.000000 8.979985 11.460055 12.150757 12.047181 6.340686 6.024867 5.966229 0.000000 9.082683 10.417028 11.347991 11.397275 6.427385 4.331666 4.017659 2.279557 0.000000 8.688455 9.287354 9.428647 10.872813 8.066448 6.508018 3.672802 8.825816 7.323886 0.000000 7.282085 7.135039 7.550105 8.768639 6.378096 4.494787 2.855520 8.011210 6.415965 2.333147 0.000000 8.356361 10.365704 11.132321 11.104521 5.670344 4.778164 4.792000 1.291393 1.295733 7.794402 6.826535 0.000000 7.430195 8.453873 9.111924 9.732764 5.475118 3.377314 1.478310 4.932487 3.327523 4.187778 3.136556 3.755377 0.000000 6.332648 7.992708 8.669102 8.820796 3.756751 3.121580 3.694540 3.663137 2.830637 6.302494 4.850510 2.519594 2.371638 0.000000 6.909950 9.137124 9.779849 9.756013 4.196123 4.201351 4.707784 2.376596 2.380563 7.409746 6.178439 1.475991 3.411880 1.421675 0.000000 4.241967 7.135680 7.408084 7.373599 1.409160 4.514325 5.789564 4.984037 5.030513 7.562451 5.945793 4.264317 4.425862 2.447730 2.788998 0.000000 4.992494 6.903160 7.394834 7.573463 2.478904 3.359608 4.410534 4.797115 4.234957 6.393092 4.707744 3.792354 3.106218 1.411090 2.427849 1.412554 0.000000 7.316865 8.078571 8.941027 9.258079 4.967061 2.450214 2.307358 4.306955 2.649099 5.401927 3.982991 3.030393 1.313357 1.501298 2.588139 3.797797 2.488982 0.000000 6.381073 9.335802 9.800642 9.623286 3.678833 5.205737 6.021768 2.753374 3.633724 8.422829 7.162230 2.472052 4.646289 2.477433 1.415211 2.425424 2.827319 3.880409 0.000000 5.081618 8.413004 8.694168 8.488988 2.388562 5.336707 6.485946 4.153895 4.807446 8.501422 7.071259 3.766603 5.066611 2.859061 2.437682 1.413662 2.464373 4.358195 1.402665 0.000000 2.795339 5.047311 5.047781 5.021639 1.406025 5.120399 6.893433 7.405041 7.147594 7.977791 6.073591 6.581777 5.784833 4.378410 5.124331 2.461652 2.991379 5.300762 4.849112 3.657768 0.000000 8.221658 7.884954 9.110345 9.213904 5.749037 1.473896 2.787955 4.936453 2.994435 6.206003 4.581197 3.672613 2.547443 2.584333 3.462970 4.651912 3.417063 1.526950 4.716192 5.207429 5.865932 0.000000 4.095632 2.425751 2.428409 2.436970 4.221171 6.015557 8.130157 9.901794 9.238726 8.716942 6.627924 8.930537 7.418716 6.555293 7.556897 5.164278 5.261925 7.024042 7.506412 6.407286 2.818952 7.199979 0.000000 1.806013 4.825336 4.211189 4.493788 2.405823 6.292479 7.793116 8.642588 8.419415 8.289777 6.506454 7.847160 6.742211 5.605280 6.382476 3.667741 4.194364 6.450333 6.055211 4.794228 1.416986 7.087651 2.431208 0.000000 4.112609 4.214889 4.832064 4.524341 2.483037 4.229150 6.615791 7.536872 6.972645 8.058824 5.924206 6.593620 5.694874 4.354868 5.231745 3.013150 3.128455 5.035275 5.190276 4.212088 1.415561 5.235228 2.442045 2.448362 0.000000 2.779844 3.686765 2.830621 3.260946 3.704213 6.684393 8.372774 9.814262 9.384865 8.657410 6.777092 8.934825 7.503502 6.585139 7.496036 4.876166 5.196206 7.231292 7.286503 6.068576 2.451721 7.683899 1.413864 1.403884 2.833836 0.000000 4.623922 2.826591 3.684169 3.294828 3.751178 4.781021 7.281772 8.852542 8.106376 8.430460 6.212025 7.852116 6.571433 5.553209 6.539390 4.400441 4.374369 5.995429 6.582173 5.617322 2.443324 6.008464 1.413818 2.817913 1.406680 2.455037 0.000000 5.291607 1.414545 1.415569 1.425743 5.720287 6.946078 9.111812 11.300620 10.506506 9.474990 7.397193 10.288378 8.570008 7.896038 8.953954 6.646287 6.656674 8.213847 8.964131 7.890432 4.319460 8.242002 1.500981 3.802525 3.816157 2.516922 2.525427 0.000000 7.752431 5.918251 7.288514 7.619246 5.881736 1.475991 3.390688 7.208121 5.395447 5.669719 3.540219 5.925265 3.549866 4.033014 5.308615 5.280938 4.038243 3.129741 6.330273 6.321140 5.419507 2.462019 5.787559 6.353418 4.526515 6.522224 4.747754 6.521898 0.000000 8.857070 9.327475 9.902164 10.909719 7.437314 4.902947 1.455696 6.908957 5.153455 2.376909 2.492443 5.833064 2.357489 4.722914 5.720414 6.582028 5.262317 3.534071 6.946004 7.328757 7.537899 4.222451 8.675266 8.239873 7.427365 8.785651 8.021555 9.602761 4.419746 0.000000 8.080495 8.381170 8.758001 9.989266 7.101391 5.117476 2.478622 7.854574 6.232772 1.391335 1.248307 6.736022 3.007816 5.119370 6.307949 6.511660 5.249668 4.129532 7.381725 7.479766 6.992831 4.851399 7.801650 7.473566 6.935619 7.868077 7.351882 8.623178 4.319941 1.531582 0.000000 8.422116 8.889894 8.771914 10.445774 8.290211 7.249452 4.914367 9.955531 8.546773 1.485838 2.760379 8.911689 5.283387 7.158510 8.342639 8.031599 6.975865 6.408641 9.225644 9.096518 8.030973 7.199267 8.418927 8.094497 8.176029 8.292695 8.366602 9.027735 6.257232 3.766379 2.440801 0.000000 4.797356 6.075022 6.565134 6.948109 2.753475 3.099832 4.142604 5.764347 4.904040 5.767164 3.881237 4.674343 3.038224 2.160351 3.416881 2.186698 1.092495 2.655020 3.919385 3.456200 2.766725 3.459750 4.586391 3.810454 2.752530 4.610601 3.774602 5.903573 3.395271 4.884748 4.609978 6.209930 0.000000 7.168729 10.345989 10.802859 10.536809 4.567628 6.116460 6.832074 2.388273 3.922846 9.295413 8.159273 2.646627 5.496381 3.453014 2.164778 3.429522 3.919389 4.750653 1.092737 2.181746 5.801426 5.516003 8.487292 6.971566 6.170832 8.233631 7.565342 9.947582 7.309108 7.748342 8.295225 10.153241 5.011192 0.000000 4.937723 8.787522 8.916452 8.581691 2.579170 6.313195 7.564096 4.824599 5.776250 9.426958 8.014481 4.654769 6.134300 3.951581 3.440689 2.170281 3.445264 5.449924 2.184580 1.092887 3.904163 6.263512 6.650073 4.874634 4.619404 6.184178 5.983836 8.126267 7.290714 8.365266 8.454619 9.942186 4.347560 2.546579 0.000000 9.114719 8.441733 9.726737 9.949115 6.766497 2.140594 2.386113 5.515710 3.340583 5.927934 4.519558 4.290762 2.743886 3.508092 4.340464 5.683937 4.388989 2.175553 5.671638 6.242882 6.829585 1.105175 7.976237 7.985686 6.174399 8.506755 6.825555 8.919762 2.623574 3.813472 4.618890 7.018387 4.317835 6.416386 7.312939 0.000000 8.625720 8.431015 9.726199 9.604033 5.933978 2.061730 3.721770 4.383623 2.574187 7.230766 5.659240 3.217966 3.350309 2.762086 3.214466 4.751940 3.733884 2.166217 4.396174 5.048378 6.182180 1.099907 7.673363 7.500965 5.532787 8.166207 6.397017 8.753664 3.348648 5.164170 5.896913 8.257091 4.034885 5.053124 6.054998 1.804424 0.000000 4.976072 4.865241 5.793634 5.341279 2.747728 3.446971 6.164438 6.774260 6.143642 8.094243 5.942385 5.812621 5.253312 3.726680 4.536544 2.778107 2.733792 4.394990 4.599879 3.831332 2.180823 4.421441 3.432997 3.441755 1.093637 3.927449 2.169855 4.693185 4.041197 7.147215 6.869420 8.398840 2.575371 5.560573 4.370807 5.410514 4.585584 0.000000 2.905560 4.038618 2.531456 3.346061 4.571722 7.698878 9.188828 10.759533 10.368130 9.106827 7.367822 9.902733 8.348285 7.549762 8.457590 5.804976 6.154444 8.178790 8.210887 6.959946 3.440241 8.687707 2.185976 2.167275 3.927187 1.093394 3.449391 2.736174 7.435745 9.477729 8.448838 8.581132 5.547165 9.137305 7.001929 9.475818 9.211173 5.020812 0.000000 5.717322 2.514426 4.027622 3.391369 4.644407 4.544080 7.369878 9.170366 8.246401 8.732422 6.434923 8.123076 6.825373 5.907810 6.917021 5.093709 4.901001 6.167303 7.085597 6.258828 3.433368 5.908108 2.180233 3.911313 2.168278 3.445802 1.093402 2.740446 4.461400 8.200366 7.591002 8.717952 4.292347 8.055086 6.691374 6.648904 6.265837 2.494585 4.354499 0.000000 7.579748 4.936801 6.486776 6.710353 5.886885 2.063418 4.454424 7.985609 6.303368 6.363318 4.115288 6.725822 4.525089 4.705850 5.972369 5.512743 4.438444 4.046798 6.836116 6.640464 5.191262 3.370105 5.081481 6.029719 4.121885 5.992633 4.052514 5.657793 1.101842 5.386790 5.073413 6.742423 3.702172 7.837550 7.521153 3.637868 4.102620 3.745295 6.890300 3.600726 0.000000 8.822423 6.665757 8.129189 8.502486 6.959319 2.133599 3.325604 7.644383 5.630466 5.687010 3.798197 6.365108 3.908670 4.771515 5.973279 6.284921 4.992793 3.622765 7.112718 7.248920 6.526880 2.732625 6.786736 7.442247 5.621208 7.565976 5.772021 7.404214 1.108434 4.324025 4.388055 6.370118 4.407422 8.037464 8.251385 2.433663 3.600264 5.105263 8.448315 5.388061 1.806239 0.000000 7.180619 5.976628 7.031315 7.646599 5.543855 2.155998 2.860379 7.152953 5.417013 4.680276 2.482070 5.871431 2.944378 3.787513 5.167902 4.987638 3.682515 2.884110 6.181715 6.111571 5.120016 2.777775 5.624429 5.934738 4.471380 6.166598 4.763139 6.434491 1.106329 3.657140 3.341134 5.225144 2.891778 7.202708 7.090638 2.949079 3.803401 4.170824 7.014971 4.701230 1.809989 1.800178 0.000000 8.870901 10.052266 10.470600 11.495236 7.494097 5.579028 2.120926 6.549295 5.040103 2.592524 3.212785 5.605836 2.513076 4.767535 5.577064 6.592272 5.379688 3.786575 6.739622 7.196019 7.772708 4.741318 9.178727 8.458544 7.838143 9.138793 8.561903 10.201898 5.289029 1.104287 2.164417 4.016574 5.159753 7.457013 8.197316 4.443826 5.569313 7.572026 9.806322 8.846960 6.266440 5.295822 4.497660 0.000000 9.910244 9.952722 10.633690 11.662560 8.482307 5.454418 2.049803 7.605974 5.713790 2.675614 3.157476 6.551311 3.287953 5.644712 6.597241 7.609307 6.260472 4.335454 7.882707 8.337140 8.530895 4.750903 9.508137 9.235685 8.323241 9.705613 8.834508 10.344626 4.873188 1.103705 2.165489 4.072006 5.868534 8.647042 9.389848 4.106601 5.664248 8.005453 10.389753 8.917004 5.839373 4.526788 4.247317 1.798671 0.000000 7.409095 8.365768 8.051734 9.753144 7.493872 7.133218 5.125657 9.697841 8.470441 2.131688 2.759318 8.680951 5.190623 6.787968 7.964137 7.360406 6.431197 6.251920 8.712066 8.451972 7.236278 7.166428 7.685323 7.194506 7.516150 7.426576 7.733456 8.352857 6.225949 4.135897 2.739738 1.102538 5.656825 9.655011 9.228931 7.155475 8.196045 7.837740 7.666470 8.197154 6.636730 6.527521 5.142716 4.289045 4.682602 0.000000 8.705468 8.369657 8.373571 10.072105 8.570827 7.129551 5.124203 10.485021 8.933057 2.133897 2.740065 9.369151 5.646996 7.497898 8.770463 8.365677 7.263965 6.659796 9.689593 9.517612 8.145865 7.246060 8.192742 8.191810 8.132565 8.219738 8.154113 8.646381 5.972551 4.124240 2.729878 1.102700 6.396306 10.662683 10.379354 7.013437 8.335823 8.367820 8.500191 8.397197 6.343678 6.006127 5.015363 4.622412 4.294775 1.799522 0.000000 9.194453 9.891246 9.660079 11.416341 9.206238 8.287530 5.719372 10.659565 9.305434 2.060064 3.821816 9.675551 6.126477 8.061632 9.177233 8.947664 7.927769 7.317075 10.049630 9.956235 9.002260 8.152115 9.415500 9.007345 9.217792 9.218886 9.419605 10.000553 7.313844 4.433197 3.315199 1.098349 7.212645 10.934093 10.781232 7.920478 9.195227 9.455777 9.439155 9.794861 7.823057 7.372530 6.291730 4.517475 4.600994 1.816202 1.816852 0.000000 0.1339300 0.0729389 0.0596930 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= 343 343 343 343 343 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 26106 NPrTT= 135140 LenC2= 20010 LenP2D= 59671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 4.19D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 341 341 341 341 341 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2126.45857848059 -2125.97096456159 0.487613919004 -2125.95625451849 0.014710043097 -2126.79530556910 -0.839051050612 -2126.94319942895 -0.147893859849 -2126.93775223385 0.005447195105 -2126.97053082338 -0.032778589536 -2127.03674979066 -0.066218967272 -2127.03756491344 -0.000815122786 -2127.03792952887 -0.000364615431 -2127.03798888079 -0.000059351919 -2127.03799535657 -0.000006475778 -2127.03795591300 0.000039443574 -2127.03796177148 -0.000005858482 -2127.03795677861 0.000004992870 -2127.03796356037 -0.000006781763 -2127.03796474227 -0.000001181897 -2127.03796480363 -0.000000061358 -2127.03796480751 -0.000000003884 -2127.03796480751 0.000000000002 -2127.03796480768 -0.000000000172 -2127.03796481 21 2.120782501400e+03 -1.190258166032e+04 4.205980294588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 411766 IEndB= 411766 NGot= 939524096 MDV= 939258931 LenX= 939258931 LenY= 939128890 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.64622414e-01 -7.59883565e-01 -7.23713215e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 17 9 9 9 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001905956 0.021550621 -0.043893503 -0.009317172 -0.012518455 0.069576982 -0.041577553 -0.037506216 -0.049256797 0.068638815 0.015837553 -0.024505788 0.005530347 -0.003845544 -0.001230157 0.019338501 0.001303099 0.006873966 -0.019878734 -0.011836277 0.017404888 -0.015180908 0.094082986 -0.022255868 -0.054067591 -0.053961883 0.061411218 -0.016810520 0.009913780 -0.003874925 0.058405246 -0.016454563 0.025380370 0.056518729 -0.031895966 -0.033711689 0.019107178 0.014094827 -0.026013523 -0.012581044 -0.003494566 0.004455099 0.014692059 -0.000893031 -0.008206005 0.004005758 0.014063003 -0.002078678 0.000820590 -0.005640685 -0.001940450 0.004145411 0.011985530 0.014663839 -0.009701656 0.015326032 0.004765319 0.001532693 -0.001819954 -0.000842528 0.001946083 0.004744945 -0.006540462 -0.006459390 0.011800572 0.008054710 0.001716915 -0.005254661 0.002948466 0.004100723 -0.019447593 0.031417288 -0.001355376 0.001902339 0.006467149 0.003966244 -0.006730387 -0.005205756 0.000232132 -0.006407069 0.010948122 -0.015794315 0.031792605 0.002320781 0.008367710 -0.001397592 -0.005328516 -0.008449650 0.003911763 0.011983356 -0.053127114 0.015503409 -0.023915671 -0.004780335 -0.003752975 -0.005103149 -0.000949568 0.001554090 -0.000184667 -0.000709060 -0.003408708 0.000472741 0.001140575 -0.000568627 -0.000338097 -0.001929425 0.000906147 -0.000615985 -0.006615306 -0.000213348 -0.006047677 0.000219582 0.000425029 -0.000048591 -0.000178289 -0.000179767 0.000695860 0.001156641 -0.001799065 -0.001195361 0.000651157 -0.009290257 -0.000740273 -0.006988025 -0.006289139 0.004705650 -0.001441935 -0.004782284 -0.001443512 0.002322682 -0.002705832 0.003038634 0.001234744 -0.004589965 -0.008102628 0.005228036 -0.002725816 -0.003250350 0.002649573 -0.005596132 0.001493012 0.002130797 -0.005691970 -0.003206845 0.094082986 0.020373778 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2127.08821995395 -2127.08828065987 -0.000060705926 -2127.08827991655 0.000000743324 -2127.08845509304 -0.000175176493 -2127.08844583279 0.000009260255 -2127.08845271968 -0.000006886896 -2127.08845963438 -0.000006914698 -2127.08846159746 -0.000001963079 -2127.08846161934 -0.000000021877 -2127.08846161966 -0.000000000326 -2127.08846161969 -0.000000000025 -2127.08846161969 0.000000000001 -2127.08846162 12 2.118514521014e+03 -1.181042691949e+04 4.161494976364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 411766 IEndB= 411766 NGot= 939524096 MDV= 939258931 LenX= 939258931 LenY= 939128890 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74384 1.22400 0.97496 1.00962 1.09515 0.92277 1.80279 1.80081 1.78358 0.22747 0.22727 0.22876 0.92213 0.90082 0.68018 0.96096 0.90289 0.58621 1.13103 0.86124 1.03071 0.91266 1.37745 1.33186 1.20047 0.47899 0.45464 0.38413 1.13103 0.86124 1.03068 0.91299 1.41120 1.28116 1.21706 0.49711 0.42536 0.39588 1.13105 0.86123 1.03183 0.91293 1.09581 1.41321 1.39468 0.32276 0.50128 0.49740 1.13226 0.85940 0.94127 0.90252 1.13011 1.09111 1.23258 0.32942 0.25828 0.39079 1.13243 0.85936 0.94894 0.90367 1.09675 0.96882 1.32908 0.36226 0.18095 0.49598 1.13257 0.85911 0.96637 0.92973 1.11590 1.12918 1.10309 0.31969 0.34850 0.34189 1.13277 0.85881 0.99177 0.93093 1.23968 0.87552 1.16976 0.41643 0.18875 0.39772 1.13276 0.85881 0.99075 0.93918 1.08263 1.20177 1.00039 0.33238 0.34899 0.30902 1.13241 0.85929 0.95283 0.88621 1.19206 1.12576 1.09668 0.40218 0.32928 0.28755 1.13254 0.85915 0.97676 0.85971 1.05094 1.14595 1.17834 0.22672 0.39477 0.41698 1.15966 0.83046 0.89302 0.65293 0.98415 0.95703 0.96939 0.22087 0.07228 0.23553 1.16030 0.82964 0.93718 0.81841 0.85706 0.81712 1.06878 0.10824 0.14915 0.23002 1.17436 0.81379 0.75756 0.42526 0.87739 0.90493 0.81231 -0.01234 -0.21966 0.11562 1.17435 0.81382 0.75812 0.44127 0.82594 0.90923 0.84690 0.02415 -0.11649 0.14161 1.17447 0.81393 0.77874 0.30989 0.79624 0.93685 0.79330 0.05948 -0.15461 0.13070 1.17432 0.81390 0.75042 0.56897 0.85919 0.95943 0.81777 0.09214 0.25153 0.18166 1.17441 0.81377 0.77220 0.42462 0.83310 0.81472 0.90502 0.07327 0.13580 0.04942 1.17438 0.81400 0.75595 0.56861 0.85944 0.96967 0.78467 0.09933 0.14665 0.17148 1.17434 0.81407 0.74968 0.58417 0.90152 0.90689 0.82215 0.14681 0.06663 0.20450 1.17442 0.81396 0.77396 0.28065 0.82919 0.76294 0.94672 0.13753 -0.01412 -0.19283 1.17439 0.81410 0.74535 0.64958 0.82740 0.88852 0.88186 0.13703 0.13846 0.12083 1.17427 0.81408 0.75441 0.40356 0.84770 0.86075 0.92803 0.12855 -0.01924 -0.19723 1.17441 0.81389 0.73482 0.75616 0.87329 0.90408 0.78219 0.20957 0.11451 -0.03767 1.17433 0.81407 0.75209 0.52791 0.82379 0.89767 0.91235 0.19960 0.12365 0.08767 1.17436 0.81399 0.75246 0.55452 0.80401 0.87888 0.93783 0.18813 0.10320 0.11756 1.17438 0.81402 0.75311 0.57124 0.78803 0.87798 0.94694 0.16764 0.10830 0.14705 1.17489 0.81372 0.81509 0.35441 0.74469 0.85002 0.68914 0.08573 0.10310 0.10409 1.17436 0.81429 0.74730 0.68878 0.95916 0.70401 0.96743 0.20301 0.06268 0.20822 1.17435 0.81407 0.75004 0.62800 0.86355 0.89379 0.85644 0.12786 0.12894 0.13333 1.17468 0.81404 0.81609 0.22005 0.84061 0.80785 0.77993 0.06515 0.10760 0.09853 1.17437 0.81434 0.75260 0.67510 0.94556 0.81671 0.86549 0.17695 0.12565 0.15429 0.50878 0.18623 0.50517 0.20286 0.50853 0.21520 0.50909 0.24816 0.51288 0.23777 0.50838 0.19394 0.50623 0.20455 0.50981 0.21781 0.51449 0.26483 0.51273 0.27516 0.50955 0.22088 0.50474 0.23641 0.50656 0.23443 0.50959 0.24368 0.50949 0.24565 0.51255 0.24790 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl F F F O O O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.005795 -0.163163 -0.163701 -0.162173 -0.267730 -0.278233 -0.246029 -0.202148 -0.196699 -0.264248 -0.241868 0.024676 0.024092 0.350794 0.181111 0.361006 -0.469319 0.003674 -0.344175 -0.370759 0.487575 -0.377527 0.305129 -0.325243 -0.313119 -0.324924 -0.348697 0.265132 -0.529255 -0.370383 0.275479 -0.501064 0.304986 0.291970 0.276279 0.242745 0.249348 0.297680 0.289228 0.272383 0.220685 0.212105 0.269578 0.258848 0.259011 0.246729 0.244862 0.239553 0.00000 -4.55114016e-01 -7.14549691e-01 -7.37630292e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1568 -1.8162 -1.8749 2.8551 -197.9616 -198.7655 -188.6924 37.6063 10.0272 -1.3445 -2.8217 -3.6257 6.4474 37.6063 10.0272 -1.3445 -108.1172 -17.2868 63.9433 -8.1286 -42.0187 -8.1947 -4.3504 -41.2796 -35.9423 9.2491 -11570.2331 -7888.4071 -3420.8914 1806.3269 1185.6583 1998.0172 -769.5954 1140.5756 -580.8938 -3461.8186 -2369.3129 -1770.3788 -216.0792 621.0982 486.3703 0 -2127.0884616 6.764E-9 1.458E-5 -2.0978935,-2.6956075,4.793501,27.9593787,7.4549455,-0.9995971 C01 [X(C19H16Cl1F3N2O7)] -0.455114 -0.7145497 -0.7376303 @ -0.000001399 -0.000003961 0.000017943 -0.000007590 0.000000622 0.000028891 0.000000324 0.000016297 -0.000014590 -0.000019300 -0.000001900 -0.000004340 0.000001281 0.000047699 0.000011697 -0.000002814 -0.000012242 -0.000009946 -0.000040067 -0.000021222 0.000043750 0.000012760 -0.000028566 0.000002185 0.000009972 0.000004336 0.000004045 0.000002096 -0.000020432 0.000019653 -0.000019722 -0.000005860 -0.000006712 -0.000012989 0.000015297 -0.000006945 0.000030154 0.000034824 -0.000020578 -0.000011937 -0.000030214 -0.000008386 0.000000462 0.000002726 -0.000009896 0.000003449 -0.000006145 -0.000002093 -0.000012592 0.000006022 0.000019388 -0.000005622 0.000005019 0.000002747 -0.000009255 0.000011053 0.000012136 -0.000004089 -0.000007941 -0.000004951 0.000016949 -0.000046276 -0.000035872 -0.000006432 -0.000007698 -0.000024019 -0.000014230 -0.000024340 0.000001844 -0.000012417 0.000017442 0.000001757 0.000009186 -0.000009608 0.000011147 0.000015296 -0.000008859 -0.000003068 0.000007362 0.000015498 0.000015258 0.000024749 0.000033026 -0.000026401 -0.000004080 -0.000010561 0.000013746 0.000033010 0.000004470 -0.000030479 0.000005304 -0.000001055 -0.000010649 0.000010230 0.000012659 -0.000018366 -0.000000255 -0.000003073 0.000000929 -0.000001028 0.000000743 -0.000000906 0.000001207 0.000002654 0.000001305 -0.000000161 0.000000726 -0.000001408 0.000005748 0.000002402 0.000008680 -0.000002001 -0.000000742 -0.000004529 -0.000003191 -0.000004688 0.000010453 -0.000002150 -0.000008059 0.000000963 0.000003257 0.000004801 0.000000247 0.000000560 0.000003457 0.000005676 0.000005810 0.000020586 -0.000006711 -0.000016996 0.000003771 -0.000001848 0.000013235 -0.000000251 0.000010307 0.000005853 -0.000003602 0.000009715 -0.000008954 -0.000002587 -0.000000248 0.000001019 0.000003751 -0.000001521 460.66070959999973 AuxInfo=1/0/N:29,32,27,20,19,25,26,17,22,30,23,16,14,24,18,15,21,31,28,1,2,3,4,13,12,11,8,9,6,10,7,5/E:(21,22,23)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,26.1,27.1,28.1/rA:48ClFFFOOOO1O1OO1NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3CCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8s9;s7;;s12s14;s5;s14s16;s13s14;s15;s16s19;s5;s6s18;;s1s21;s21;s23s24;s23s25;s2s3s4s23;s6;s7;s10s11s30;s10;s17;s19;s20;s22;s22;s25;s26;s27;s29;s29;s29;s30;s30;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000184303 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H16ClF3N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 460.66070959999973 0 1 AuxInfo=1/0/N:29,32,27,20,19,25,26,17,22,30,23,16,14,24,18,15,21,31,28,1,2,3,4,13,12,11,8,9,6,10,7,5/E:(21,22,23)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,26.1,27.1,28.1/rA:48ClFFFOOOO1O1OO1NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3CCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8s9;s7;;s12s14;s5;s14s16;s13s14;s15;s16s19;s5;s6s18;;s1s21;s21;s23s24;s23s25;s2s3s4s23;s6;s7;s10s11s30;s10;s17;s19;s20;s22;s22;s25;s26;s27;s29;s29;s29;s30;s30;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3072.inp" -scrdir="/scratch/" chk=000184303-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 000184303 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 35 19 19 19 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000162 0.000040 0.164093 0.024955 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.629830e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3403.3289934028 360 844 360 122 122 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460.66070959999973 AuxInfo=1/0/N:29,32,27,20,19,25,26,17,22,30,23,16,14,24,18,15,21,31,28,1,2,3,4,13,12,11,8,9,6,10,7,5/E:(21,22,23)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,26.1,27.1,28.1/rA:48ClFFFOOOO1O1OO1NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3CCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8s9;s7;;s12s14;s5;s14s16;s13s14;s15;s16s19;s5;s6s18;;s1s21;s21;s23s24;s23s25;s2s3s4s23;s6;s7;s10s11s30;s10;s17;s19;s20;s22;s22;s25;s26;s27;s29;s29;s29;s30;s30;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.437646 0.000000 5.363097 2.274281 0.000000 5.878300 2.264053 2.263395 0.000000 2.969847 6.436470 6.407689 6.360030 0.000000 7.657392 6.498856 7.881432 7.888488 5.330544 0.000000 8.599849 8.789373 9.610465 10.334369 6.772462 3.606540 0.000000 8.979985 11.460055 12.150757 12.047180 6.340685 6.024867 5.966230 0.000000 9.082683 10.417028 11.347992 11.397275 6.427385 4.331666 4.017659 2.279558 0.000000 8.688455 9.287354 9.428646 10.872812 8.066447 6.508018 3.672802 8.825816 7.323886 0.000000 7.282085 7.135039 7.550104 8.768638 6.378096 4.494786 2.855519 8.011210 6.415964 2.333147 0.000000 8.356360 10.365704 11.132321 11.104521 5.670343 4.778164 4.792000 1.291393 1.295734 7.794402 6.826535 0.000000 7.430195 8.453873 9.111924 9.732763 5.475117 3.377314 1.478310 4.932487 3.327523 4.187778 3.136555 3.755378 0.000000 6.332648 7.992708 8.669102 8.820796 3.756751 3.121580 3.694540 3.663137 2.830637 6.302493 4.850509 2.519594 2.371638 0.000000 6.909950 9.137124 9.779850 9.756013 4.196123 4.201350 4.707784 2.376596 2.380563 7.409745 6.178438 1.475991 3.411879 1.421674 0.000000 4.241967 7.135679 7.408084 7.373599 1.409159 4.514325 5.789565 4.984038 5.030513 7.562450 5.945792 4.264318 4.425862 2.447731 2.788998 0.000000 4.992494 6.903160 7.394834 7.573463 2.478904 3.359608 4.410534 4.797115 4.234957 6.393092 4.707743 3.792354 3.106217 1.411090 2.427848 1.412554 0.000000 7.316866 8.078571 8.941027 9.258079 4.967061 2.450213 2.307357 4.306955 2.649100 5.401926 3.982990 3.030394 1.313356 1.501298 2.588140 3.797798 2.488982 0.000000 6.381072 9.335801 9.800642 9.623285 3.678832 5.205736 6.021768 2.753374 3.633725 8.422828 7.162230 2.472052 4.646288 2.477433 1.415211 2.425424 2.827319 3.880410 0.000000 5.081618 8.413004 8.694169 8.488988 2.388562 5.336707 6.485947 4.153894 4.807446 8.501421 7.071259 3.766602 5.066611 2.859061 2.437682 1.413663 2.464373 4.358196 1.402664 0.000000 2.795340 5.047310 5.047781 5.021639 1.406025 5.120399 6.893433 7.405041 7.147594 7.977791 6.073591 6.581777 5.784832 4.378409 5.124330 2.461651 2.991379 5.300762 4.849111 3.657768 0.000000 8.221658 7.884954 9.110345 9.213904 5.749036 1.473895 2.787955 4.936453 2.994435 6.206003 4.581196 3.672613 2.547444 2.584333 3.462969 4.651913 3.417062 1.526950 4.716192 5.207429 5.865932 0.000000 4.095632 2.425751 2.428409 2.436969 4.221171 6.015558 8.130157 9.901794 9.238726 8.716942 6.627924 8.930537 7.418716 6.555293 7.556897 5.164278 5.261925 7.024043 7.506411 6.407286 2.818953 7.199979 0.000000 1.806013 4.825335 4.211189 4.493788 2.405823 6.292480 7.793116 8.642588 8.419416 8.289777 6.506454 7.847160 6.742211 5.605281 6.382476 3.667741 4.194365 6.450334 6.055211 4.794228 1.416987 7.087651 2.431208 0.000000 4.112609 4.214888 4.832064 4.524340 2.483037 4.229151 6.615792 7.536872 6.972646 8.058824 5.924206 6.593621 5.694874 4.354868 5.231746 3.013150 3.128456 5.035276 5.190276 4.212089 1.415561 5.235228 2.442044 2.448361 0.000000 2.779845 3.686764 2.830620 3.260946 3.704214 6.684394 8.372774 9.814262 9.384866 8.657410 6.777092 8.934825 7.503502 6.585140 7.496037 4.876166 5.196206 7.231293 7.286503 6.068576 2.451721 7.683899 1.413864 1.403885 2.833836 0.000000 4.623921 2.826591 3.684170 3.294828 3.751177 4.781021 7.281772 8.852542 8.106376 8.430459 6.212025 7.852116 6.571433 5.553209 6.539390 4.400440 4.374369 5.995429 6.582172 5.617322 2.443323 6.008464 1.413818 2.817912 1.406680 2.455037 0.000000 5.291607 1.414544 1.415570 1.425743 5.720287 6.946078 9.111812 11.300620 10.506506 9.474989 7.397192 10.288378 8.570007 7.896038 8.953953 6.646286 6.656675 8.213847 8.964130 7.890433 4.319460 8.242002 1.500981 3.802525 3.816157 2.516922 2.525426 0.000000 7.752431 5.918252 7.288514 7.619246 5.881735 1.475992 3.390688 7.208121 5.395447 5.669718 3.540218 5.925265 3.549865 4.033014 5.308614 5.280938 4.038243 3.129741 6.330273 6.321140 5.419506 2.462019 5.787559 6.353418 4.526515 6.522224 4.747754 6.521897 0.000000 8.857070 9.327476 9.902164 10.909719 7.437314 4.902947 1.455697 6.908957 5.153455 2.376909 2.492443 5.833064 2.357490 4.722914 5.720414 6.582028 5.262317 3.534070 6.946004 7.328757 7.537900 4.222452 8.675267 8.239873 7.427365 8.785652 8.021555 9.602761 4.419746 0.000000 8.080495 8.381170 8.758000 9.989266 7.101390 5.117476 2.478621 7.854574 6.232772 1.391334 1.248308 6.736022 3.007815 5.119369 6.307948 6.511660 5.249667 4.129532 7.381724 7.479765 6.992830 4.851399 7.801650 7.473566 6.935619 7.868077 7.351882 8.623178 4.319940 1.531582 0.000000 8.422115 8.889894 8.771914 10.445773 8.290211 7.249452 4.914367 9.955532 8.546774 1.485839 2.760380 8.911689 5.283387 7.158510 8.342638 8.031599 6.975865 6.408641 9.225644 9.096518 8.030973 7.199268 8.418927 8.094497 8.176029 8.292694 8.366602 9.027735 6.257232 3.766380 2.440802 0.000000 4.797356 6.075022 6.565134 6.948108 2.753475 3.099832 4.142604 5.764347 4.904041 5.767164 3.881237 4.674343 3.038223 2.160351 3.416882 2.186698 1.092496 2.655020 3.919385 3.456200 2.766725 3.459750 4.586391 3.810454 2.752530 4.610601 3.774602 5.903572 3.395271 4.884748 4.609978 6.209929 0.000000 7.168729 10.345988 10.802858 10.536808 4.567628 6.116459 6.832074 2.388273 3.922846 9.295412 8.159272 2.646626 5.496380 3.453013 2.164777 3.429522 3.919388 4.750653 1.092737 2.181746 5.801426 5.516003 8.487292 6.971565 6.170832 8.233631 7.565341 9.947582 7.309107 7.748342 8.295224 10.153241 5.011192 0.000000 4.937722 8.787521 8.916452 8.581690 2.579169 6.313195 7.564096 4.824599 5.776251 9.426958 8.014480 4.654770 6.134300 3.951582 3.440690 2.170281 3.445264 5.449925 2.184581 1.092887 3.904162 6.263512 6.650072 4.874633 4.619403 6.184178 5.983835 8.126266 7.290714 8.365266 8.454619 9.942186 4.347560 2.546580 0.000000 9.114719 8.441734 9.726738 9.949115 6.766498 2.140594 2.386113 5.515710 3.340583 5.927933 4.519558 4.290763 2.743886 3.508092 4.340465 5.683938 4.388989 2.175553 5.671639 6.242883 6.829586 1.105176 7.976237 7.985687 6.174400 8.506755 6.825556 8.919762 2.623574 3.813472 4.618890 7.018387 4.317836 6.416386 7.312940 0.000000 8.625720 8.431015 9.726199 9.604033 5.933977 2.061729 3.721770 4.383623 2.574187 7.230765 5.659239 3.217967 3.350309 2.762086 3.214466 4.751941 3.733884 2.166217 4.396174 5.048379 6.182179 1.099906 7.673362 7.500965 5.532787 8.166207 6.397017 8.753663 3.348648 5.164170 5.896912 8.257091 4.034885 5.053124 6.054998 1.804424 0.000000 4.976072 4.865240 5.793634 5.341279 2.747728 3.446971 6.164438 6.774260 6.143642 8.094242 5.942384 5.812621 5.253311 3.726681 4.536545 2.778107 2.733793 4.394990 4.599879 3.831333 2.180822 4.421441 3.432997 3.441755 1.093638 3.927449 2.169855 4.693184 4.041196 7.147215 6.869419 8.398839 2.575371 5.560573 4.370807 5.410514 4.585584 0.000000 2.905560 4.038617 2.531456 3.346061 4.571722 7.698878 9.188828 10.759533 10.368130 9.106826 7.367821 9.902733 8.348284 7.549762 8.457590 5.804976 6.154445 8.178790 8.210887 6.959947 3.440242 8.687706 2.185976 2.167275 3.927187 1.093394 3.449391 2.736175 7.435745 9.477729 8.448837 8.581131 5.547164 9.137305 7.001929 9.475818 9.211172 5.020812 0.000000 5.717322 2.514427 4.027622 3.391369 4.644407 4.544080 7.369878 9.170366 8.246401 8.732421 6.434922 8.123076 6.825373 5.907810 6.917021 5.093709 4.901002 6.167303 7.085597 6.258829 3.433368 5.908108 2.180233 3.911313 2.168278 3.445802 1.093402 2.740446 4.461400 8.200366 7.591001 8.717952 4.292346 8.055085 6.691373 6.648904 6.265836 2.494585 4.354499 0.000000 7.579747 4.936801 6.486776 6.710352 5.886884 2.063419 4.454424 7.985609 6.303368 6.363318 4.115287 6.725822 4.525089 4.705850 5.972369 5.512742 4.438443 4.046798 6.836115 6.640464 5.191261 3.370104 5.081481 6.029719 4.121885 5.992633 4.052514 5.657792 1.101842 5.386790 5.073413 6.742423 3.702171 7.837550 7.521152 3.637868 4.102620 3.745294 6.890299 3.600725 0.000000 8.822423 6.665757 8.129189 8.502486 6.959318 2.133599 3.325604 7.644383 5.630466 5.687010 3.798197 6.365108 3.908670 4.771515 5.973278 6.284921 4.992792 3.622764 7.112718 7.248920 6.526880 2.732625 6.786736 7.442247 5.621208 7.565976 5.772021 7.404213 1.108433 4.324026 4.388055 6.370119 4.407422 8.037464 8.251385 2.433663 3.600263 5.105262 8.448315 5.388060 1.806239 0.000000 7.180619 5.976628 7.031315 7.646599 5.543855 2.155998 2.860379 7.152953 5.417013 4.680276 2.482069 5.871431 2.944378 3.787514 5.167902 4.987638 3.682516 2.884110 6.181714 6.111572 5.120016 2.777775 5.624429 5.934738 4.471381 6.166598 4.763139 6.434491 1.106329 3.657141 3.341134 5.225144 2.891778 7.202708 7.090638 2.949079 3.803400 4.170823 7.014971 4.701230 1.809989 1.800177 0.000000 8.870901 10.052266 10.470600 11.495236 7.494097 5.579028 2.120925 6.549295 5.040103 2.592523 3.212785 5.605836 2.513076 4.767534 5.577064 6.592272 5.379688 3.786574 6.739622 7.196020 7.772708 4.741319 9.178728 8.458545 7.838143 9.138793 8.561903 10.201898 5.289028 1.104286 2.164416 4.016574 5.159753 7.457013 8.197317 4.443825 5.569313 7.572025 9.806322 8.846960 6.266440 5.295822 4.497660 0.000000 9.910244 9.952722 10.633690 11.662560 8.482306 5.454417 2.049802 7.605974 5.713790 2.675613 3.157476 6.551311 3.287953 5.644711 6.597240 7.609307 6.260471 4.335454 7.882707 8.337139 8.530895 4.750903 9.508137 9.235685 8.323241 9.705613 8.834508 10.344626 4.873188 1.103705 2.165488 4.072006 5.868533 8.647041 9.389847 4.106601 5.664247 8.005452 10.389752 8.917003 5.839373 4.526788 4.247316 1.798670 0.000000 7.409095 8.365769 8.051734 9.753145 7.493872 7.133219 5.125657 9.697842 8.470442 2.131687 2.759319 8.680951 5.190623 6.787968 7.964137 7.360406 6.431198 6.251920 8.712066 8.451973 7.236279 7.166429 7.685324 7.194507 7.516151 7.426577 7.733456 8.352858 6.225949 4.135897 2.739738 1.102537 5.656825 9.655011 9.228931 7.155475 8.196045 7.837739 7.666470 8.197155 6.636730 6.527521 5.142717 4.289045 4.682601 0.000000 8.705467 8.369657 8.373571 10.072104 8.570826 7.129551 5.124202 10.485021 8.933056 2.133897 2.740065 9.369151 5.646996 7.497897 8.770462 8.365676 7.263964 6.659795 9.689592 9.517611 8.145864 7.246061 8.192742 8.191810 8.132565 8.219738 8.154112 8.646381 5.972551 4.124240 2.729878 1.102700 6.396305 10.662682 10.379354 7.013437 8.335822 8.367819 8.500190 8.397196 6.343678 6.006127 5.015363 4.622411 4.294774 1.799521 0.000000 9.194453 9.891246 9.660079 11.416341 9.206238 8.287530 5.719371 10.659565 9.305434 2.060064 3.821817 9.675551 6.126477 8.061632 9.177232 8.947664 7.927769 7.317075 10.049629 9.956234 9.002260 8.152116 9.415501 9.007345 9.217792 9.218887 9.419605 10.000553 7.313844 4.433197 3.315199 1.098349 7.212645 10.934092 10.781232 7.920478 9.195227 9.455776 9.439155 9.794861 7.823057 7.372530 6.291730 4.517475 4.600993 1.816202 1.816852 0.000000 C19H16ClF3N2O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460.66070959999973 AuxInfo=1/0/N:29,32,27,20,19,25,26,17,22,30,23,16,14,24,18,15,21,31,28,1,2,3,4,13,12,11,8,9,6,10,7,5/E:(21,22,23)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,26.1,27.1,28.1/rA:48ClFFFOOOO1O1OO1NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3CCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8s9;s7;;s12s14;s5;s14s16;s13s14;s15;s16s19;s5;s6s18;;s1s21;s21;s23s24;s23s25;s2s3s4s23;s6;s7;s10s11s30;s10;s17;s19;s20;s22;s22;s25;s26;s27;s29;s29;s29;s30;s30;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1339301 0.0729389 0.0596930 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= 26106 NPrTT= 135140 LenC2= 20010 LenP2D= 59671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 4.19D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 341 341 341 341 341 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2126.48753605240 -2126.59323280219 -0.105696749784 -2123.87326279506 2.719970007127 -2126.69955667659 -2.826293881526 -2126.60115241713 0.098404259455 -2126.97386853870 -0.372716121566 -2126.89311899194 0.080749546752 -2127.02856304102 -0.135444049079 -2127.08456692478 -0.056003883755 -2127.08748742630 -0.002920501520 -2127.08811458514 -0.000627158846 -2127.08823024220 -0.000115657062 -2127.08826062978 -0.000030387576 -2127.08828140800 -0.000020778216 -2127.08828981101 -0.000008403017 -2127.08841459532 -0.000124784311 -2127.08841792734 -0.000003332018 -2127.08840735889 0.000010568452 -2127.08841876709 -0.000011408199 -2127.08842192060 -0.000003153510 -2127.08842201121 -0.000000090608 -2127.08842201540 -0.000000004192 -2127.08842201551 -0.000000000111 -2127.08842201554 -0.000000000033 -2127.08842201559 -0.000000000047 -2127.08842202 25 2.118514762290e+03 -1.181042733169e+04 4.161495153980e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 412354 IEndB= 412354 NGot= 939524096 MDV= 939258343 LenX= 939258343 LenY= 939128302 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523252 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= 640000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.90D-14 1.00D-09 XBig12= 9.03D+02 2.01D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.90D-14 1.00D-09 XBig12= 7.27D+02 8.10D+00. 144 vectors produced by pass 2 Test12= 2.90D-14 1.00D-09 XBig12= 1.69D+00 1.37D-01. 144 vectors produced by pass 3 Test12= 2.90D-14 1.00D-09 XBig12= 2.25D-03 4.54D-03. 127 vectors produced by pass 4 Test12= 2.90D-14 1.00D-09 XBig12= 5.75D-07 7.17D-05. 27 vectors produced by pass 5 Test12= 2.90D-14 1.00D-09 XBig12= 8.34D-11 1.06D-06. 3 vectors produced by pass 6 Test12= 2.90D-14 1.00D-09 XBig12= 2.79D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 733 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.761 38.244 272.450 14.753 -18.446 224.599 637.613 70.553 521.364 41.903 -72.867 450.426 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10062.700S 2017-10-14T09:11:59.000+02:00 -100.73040 -24.31616 -24.31562 -24.30824 -18.85204 -18.82646 -18.82174 -18.81082 -18.80957 -18.78197 -18.77650 -14.22126 -14.06640 -10.16508 -10.04699 -10.02193 -10.01780 -10.00299 -9.99241 -9.97923 -9.97360 -9.97054 -9.96962 -9.96545 -9.96123 -9.95919 -9.95686 -9.95631 -9.95447 -9.95150 -9.95109 -9.93277 -9.20919 -7.03547 -7.02115 -7.02037 -1.19830 -1.12514 -1.11914 -1.11651 -1.03681 -1.02944 -0.99861 -0.96334 -0.95063 -0.93825 -0.85328 -0.84627 -0.82245 -0.80255 -0.76814 -0.74490 -0.73464 -0.71219 -0.70451 -0.68236 -0.67498 -0.64854 -0.63954 -0.61429 -0.60670 -0.59362 -0.58704 -0.56906 -0.55111 -0.53053 -0.52914 -0.52517 -0.52362 -0.50709 -0.50027 -0.48694 -0.47978 -0.47446 -0.47205 -0.46940 -0.45562 -0.44618 -0.44253 -0.44102 -0.43614 -0.42965 -0.42790 -0.42416 -0.42340 -0.41541 -0.41049 -0.40499 -0.40012 -0.39890 -0.39839 -0.39422 -0.39195 -0.37700 -0.37444 -0.37273 -0.36925 -0.36785 -0.35857 -0.35514 -0.35257 -0.35066 -0.34837 -0.33722 -0.33561 -0.33090 -0.32275 -0.32123 -0.29205 -0.28028 -0.27870 -0.27678 -0.27620 -0.27066 -0.26935 -0.25971 -0.25883 -0.25185 -0.24958 -0.23849 -0.22711 -0.21226 -0.14824 -0.09675 -0.08761 -0.08051 -0.07190 -0.06236 -0.05780 -0.04540 -0.00237 0.02156 0.02348 0.02444 0.03399 0.03500 0.04766 0.05380 0.06068 0.07425 0.08332 0.08653 0.08929 0.09263 0.10426 0.10617 0.11360 0.11925 0.12270 0.12635 0.13253 0.13665 0.14307 0.14611 0.15093 0.15407 0.15582 0.16179 0.16241 0.16605 0.16814 0.17630 0.17877 0.18166 0.18586 0.19287 0.19814 0.21456 0.21561 0.21590 0.21894 0.22664 0.23316 0.23476 0.24121 0.24283 0.25038 0.25402 0.26073 0.26576 0.26936 0.27507 0.28236 0.28841 0.28880 0.29371 0.30204 0.30621 0.30925 0.31363 0.31515 0.31842 0.32841 0.33013 0.33543 0.33832 0.34073 0.34558 0.35009 0.35165 0.35755 0.36337 0.36556 0.37003 0.37597 0.37602 0.38004 0.38446 0.38591 0.39855 0.40200 0.41069 0.41624 0.42639 0.43238 0.44414 0.44469 0.45697 0.45976 0.46144 0.46835 0.48205 0.49267 0.49940 0.50638 0.51796 0.52026 0.53662 0.54762 0.55580 0.56283 0.57067 0.57854 0.58855 0.59592 0.60099 0.60503 0.62099 0.62837 0.63495 0.64152 0.65209 0.65913 0.66306 0.67477 0.68436 0.68879 0.71130 0.71466 0.71939 0.72541 0.73569 0.74164 0.75261 0.75802 0.76932 0.77415 0.77829 0.78203 0.79869 0.81257 0.81447 0.83245 0.84768 0.85103 0.85169 0.86607 0.86682 0.88528 0.88579 0.90530 0.91232 0.92069 0.92737 0.93533 0.94345 0.94599 0.95512 0.96603 0.97523 0.98139 1.00044 1.01630 1.01856 1.02616 1.03009 1.03254 1.03947 1.05344 1.06216 1.07655 1.08102 1.08586 1.10056 1.10457 1.11383 1.12002 1.12722 1.14274 1.16366 1.18869 1.19138 1.20879 1.22594 1.24449 1.26993 1.30685 1.31702 1.35097 1.36594 1.38293 1.42244 1.43456 1.47068 1.58623 1.62945 1.66243 1.68360 1.70618 1.75522 1.77824 1.78968 1.83326 2.16446 5.85442 5.88557 5.88831 8.82562 22.19331 22.26598 22.34712 22.37430 22.48466 22.48923 22.49271 22.52048 22.54169 22.54425 22.55830 22.57658 22.59907 22.62030 22.64096 22.65626 22.68987 22.73832 22.75294 31.33945 31.47214 41.44808 41.46613 41.48268 41.50292 41.52062 41.53026 41.54915 52.89966 52.91864 53.04813 217.73212 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl F F F O O O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.005794 -0.163157 -0.163713 -0.162171 -0.267669 -0.278265 -0.246029 -0.202162 -0.196685 -0.264203 -0.241887 0.024726 0.024058 0.350816 0.181096 0.361004 -0.469304 0.003758 -0.344075 -0.370801 0.487489 -0.377516 0.305212 -0.325286 -0.312915 -0.324868 -0.348909 0.265137 -0.529094 -0.370458 0.275438 -0.501056 0.304905 0.291950 0.276299 0.242731 0.249332 0.297584 0.289207 0.272410 0.220624 0.212090 0.269536 0.258858 0.259034 0.246730 0.244842 0.239561 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl F F F O O O O O O O N N C C C C C C C C C C C C C C C C C C C 0.005794 -0.163157 -0.163713 -0.162171 -0.267669 -0.278265 -0.246029 -0.202162 -0.196685 -0.264203 -0.241887 0.024726 0.024058 0.350816 0.181096 0.361004 -0.164399 0.003758 -0.052125 -0.094502 0.487489 0.114547 0.305212 -0.325286 -0.015330 -0.035661 -0.076499 0.265137 0.173156 0.147434 0.275438 0.230076 0.00000 9.05622374e-02 8.84244550e-01 6.86613094e-01 3.45760860e+02 3.82436573e+01 2.72449859e+02 1.47534802e+01 -1.84456892e+01 2.24599191e+02 -4.7788 -3.0424 -0.0018 -0.0017 -0.0010 3.6952 4.3830 6.2476 15.8123 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.0257 5.1714 15.8052 19.3453 24.3506 26.6433 41.5841 49.5833 50.4228 70.2900 75.1901 87.2442 89.1550 95.1424 103.3913 121.2694 134.6692 142.9226 156.0860 160.3318 177.3438 189.9900 195.7424 210.6125 228.6155 245.7775 253.2864 266.3925 283.2904 297.8309 305.0294 323.7113 338.0501 353.2573 361.8726 379.7998 392.4613 395.8047 423.9264 441.1366 455.1804 467.4967 478.4279 491.6041 527.4634 533.2178 542.2459 589.3509 603.7284 610.4811 630.2272 636.1933 656.1972 661.7143 666.8027 679.7863 703.3669 730.0608 737.7029 750.1210 772.1618 802.4629 828.9169 832.0134 833.9915 838.3505 848.4239 894.0189 901.1345 917.4560 933.9644 966.5315 977.7275 983.3031 985.6802 998.6190 1011.7023 1018.7475 1030.3922 1038.0457 1044.0797 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6.4588 5.1005 3.0068 1.8416 6.0283 1.5922 1.4380 1.6675 3.7524 7.4493 1.4027 1.8712 1.5514 8.0671 2.7095 4.7525 8.6399 6.9687 5.5751 4.0535 3.3290 2.0045 1.2628 1.3659 1.6935 1.4158 3.2799 1.5302 1.4512 2.2376 6.9728 1.3911 1.3575 1.9085 2.0227 1.5323 2.6623 2.4734 1.2930 1.4195 7.0450 6.0034 7.4605 5.3747 4.2285 1.0996 1.1613 1.1169 1.0974 1.0499 1.0702 1.0508 2.9386 1.1584 2.3919 8.7404 8.4684 7.4159 7.7424 6.8498 9.5739 1.0321 1.0295 1.0612 1.0579 1.1027 1.1037 1.1017 1.1049 1.1038 1.1051 1.0895 1.0892 1.0932 1.0933 1.0967 1.0974 0.0000 0.0001 0.0013 0.0016 0.0024 0.0027 0.0066 0.0067 0.0088 0.0195 0.0186 0.0095 0.0088 0.0293 0.0246 0.0492 0.1284 0.0717 0.0722 0.0866 0.0855 0.0502 0.0483 0.1256 0.1034 0.3391 0.2982 0.2920 0.3698 0.3059 0.3678 0.4774 0.6044 0.6118 0.4890 0.3105 0.8451 0.2750 0.7832 0.4116 0.5093 0.7181 1.0305 0.8599 1.0933 1.3374 0.6244 1.6068 1.3476 1.4898 1.2170 1.4843 1.7305 1.7214 1.6912 2.1042 1.5272 1.6391 1.5829 2.1289 3.4544 2.4505 2.0648 1.2263 0.7547 2.4963 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