Gaussian 09 GINC-KIMIK2030 CBGUSER 000131489 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 488.47558299999986 0 1 AuxInfo=1/0/N:23,27,25,28,21,22,24,29,26,1,20,19,6,12,8,16,17,18,10,11,14,15,7,5,13,9,4,2,3/E:(16,17)/CRV:2.3,4.3,8.3,9.3,14.1,15.1,18.1,20.1,22.1,27.4,28.4,29.4/rA:43ClP4P4P4OOOO1OOO1O1OOO1OOO1NNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2;;s2s3;s2;s2;;s3s4;s3;s3;s4;s4;s4;;;s6;s5s21;s21;s5s19s23;s7s22;s8s19s20;s19;s1s27;s12s20s28;s21;s22;s23;s23;s24;s25;s25;s6;s27;s20;s10;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11192.inp" -scrdir="/scratch/" chk=000131489.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000131489 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 35 31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 8 10 12 14 16 17 19 19 19 20 20 20 21 21 21 22 22 23 23 23 24 25 25 27 27 28 28 7 9 10 11 9 13 14 15 13 16 17 18 22 24 21 37 25 26 40 29 41 42 43 24 26 27 26 29 39 22 23 30 25 31 24 32 33 34 35 36 28 38 29 1.7171 1.6181 1.6154 1.6178 1.5012 1.6144 1.6157 1.6164 1.5004 1.6162 1.6161 1.6164 1.5003 1.4407 1.4347 1.426 0.9724 1.4174 1.2328 0.9809 1.2275 0.9809 0.9808 0.9808 1.4336 1.4129 1.3895 1.401 1.3884 1.0162 1.5224 1.5112 1.094 1.5232 1.0956 1.52 1.0946 1.0967 1.0965 1.0926 1.0954 1.3352 1.078 1.481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 9 9 10 9 9 9 13 13 14 13 13 13 16 16 17 22 21 2 2 2 3 3 4 4 24 24 26 26 26 29 6 6 6 22 22 23 5 5 5 21 21 25 21 21 21 24 24 32 5 5 5 19 19 23 7 7 7 22 22 35 8 8 19 19 19 28 1 1 27 12 12 20 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 9 10 13 14 16 17 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 9 10 11 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 24 37 25 3 40 4 41 42 43 26 27 27 29 39 39 22 23 30 23 30 30 21 25 31 25 31 31 24 32 33 32 33 33 19 23 34 23 34 34 22 35 36 35 36 36 19 20 20 28 38 38 27 29 29 20 28 28 104.5534 104.3771 114.8225 103.2227 114.1812 114.3727 103.3764 103.8593 115.2195 103.4678 114.5905 114.8117 103.5829 103.0822 114.6403 103.4764 115.3113 115.1464 109.2916 107.3914 119.969 131.3896 118.9663 131.8164 118.9621 118.9815 118.9667 121.1736 118.4752 120.3512 127.0712 116.3818 116.5471 109.8929 109.6898 107.5371 103.0881 113.2166 113.3637 106.2546 107.9059 106.9444 112.8948 112.3587 110.1318 102.4941 114.1688 109.6642 111.5175 111.09 107.8829 109.3257 107.3384 107.2573 112.8248 109.7829 110.1288 109.0046 109.3569 108.3342 112.9082 109.5172 107.617 123.8077 121.0762 115.116 123.7091 117.8343 118.4536 122.0208 118.2925 119.6867 123.6396 122.2945 114.0659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 10 11 7 10 11 7 9 11 13 14 15 9 14 15 9 13 15 16 17 18 13 17 18 13 16 18 24 24 24 22 22 22 37 37 37 2 2 2 26 26 26 27 27 27 24 24 27 27 24 24 26 26 29 29 39 39 26 26 39 39 6 6 6 23 23 23 30 30 30 6 6 6 22 22 22 30 30 30 5 5 5 21 21 21 31 31 31 21 21 21 32 32 32 33 33 33 19 19 38 38 1 1 27 27 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 28 28 28 28 7 7 7 9 9 9 10 10 10 9 9 9 13 13 13 14 14 14 13 13 13 16 16 16 17 17 17 22 22 22 24 24 24 21 21 21 25 25 25 24 24 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 29 29 29 29 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 24 24 28 28 28 28 29 29 29 29 25 25 25 3 3 3 40 40 40 2 2 2 4 4 4 41 41 41 3 3 3 42 42 42 43 43 43 21 25 31 19 23 34 22 23 30 22 35 36 5 23 34 5 23 34 8 20 8 20 28 38 28 38 8 19 8 19 12 28 12 28 5 25 31 5 25 31 5 25 31 24 32 33 24 32 33 24 32 33 7 35 36 7 35 36 7 35 36 5 19 34 5 19 34 5 19 34 1 29 1 29 12 20 12 20 -174.1073 -66.0175 59.9934 -66.3019 -175.2384 59.9983 81.0617 -169.8697 -45.231 54.2093 -53.5634 179.998 -173.8056 -65.7386 60.0035 -78.3924 173.9031 48.3027 173.499 65.9043 -60.0081 174.8502 -77.8511 48.7831 -173.8805 78.4441 -48.2943 -12.7402 108.5968 -132.9425 -131.6711 -8.9784 109.3479 176.3031 63.643 -60.0546 -179.9954 -56.122 60.9017 -147.1665 93.4772 -29.7641 32.9028 -86.4535 150.3052 -0.0328 -179.9942 179.8966 -0.0648 179.9804 -0.6567 0.0492 179.412 -179.913 0.0496 0.0461 -179.9914 179.9588 -0.0135 -0.0002 -179.9726 -87.6679 154.2477 28.9592 29.2036 -88.8809 145.8307 152.0741 33.9896 -91.2988 83.6325 -37.1125 -158.2962 -33.3827 -154.1277 84.6885 -156.155 83.1 -38.0838 62.4165 -59.3273 -179.2205 179.5303 57.7865 -62.1067 -53.9846 -175.7284 64.3784 26.8693 147.3695 -89.5815 149.4263 -90.0736 32.9754 -90.1874 30.3128 153.3618 -179.9808 -0.01 0.66 -179.3691 -0.0091 179.9637 -179.981 -0.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 118988 LenC2= 19101 LenP2D= 55200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 1.61D-03 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Using GEDIIS/GDIIS optimizer. local minimum Step number 97 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00399 0.00446 0.00615 0.00808 0.00850 0.01019 0.01276 0.01330 0.01451 0.01519 0.01673 0.01752 0.01787 0.02017 0.02422 0.02487 0.02828 0.03213 0.03408 0.03595 0.04138 0.04369 0.04522 0.05220 0.05318 0.05519 0.05722 0.05734 0.06171 0.06720 0.06810 0.07193 0.07454 0.07961 0.08521 0.08797 0.09226 0.10976 0.11491 0.11881 0.12183 0.12440 0.12940 0.13351 0.14074 0.14519 0.14641 0.15080 0.15252 0.15806 0.16084 0.16181 0.16485 0.16769 0.17382 0.18534 0.19277 0.19753 0.20090 0.20578 0.21757 0.22403 0.22968 0.23972 0.24465 0.24897 0.25676 0.26042 0.26666 0.27381 0.27948 0.28207 0.29655 0.30100 0.30768 0.31236 0.32132 0.33363 0.33981 0.34078 0.34087 0.34202 0.34344 0.34376 0.34523 0.35014 0.36123 0.36598 0.37688 0.38126 0.40263 0.40644 0.41155 0.41346 0.42459 0.43138 0.43740 0.44287 0.44983 0.45277 0.46101 0.47353 0.48053 0.48529 0.49251 0.50818 0.51522 0.52870 0.52952 0.53961 0.56924 0.57876 0.62151 0.68161 0.70540 0.75892 0.76818 0.89903 0.92108 1.44948 1.73304 5.08521 RFO step: Lambda=-1.02292489D-06. 1 2 3 0.00252862 0.00000521 0.00000000 0.00000132 0.00000039 0.00000039 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.39974 3.18636 3.28563 3.21565 3.00839 3.31086 3.28395 3.26556 2.96067 3.36137 3.17937 3.12333 3.04260 2.81684 2.77759 2.77545 1.87198 2.82712 2.38811 1.91370 2.37668 1.97994 1.87444 1.98526 2.81695 2.67749 2.63538 2.64451 2.71162 1.93804 2.92802 2.91976 2.09574 2.88905 2.08433 2.91531 2.07804 2.08873 2.09100 2.08689 2.08263 2.59336 2.06154 2.77074 1.74507 1.83610 2.06510 1.83465 1.94787 2.00477 1.80426 1.69510 1.98139 1.80336 2.01527 2.11523 1.82471 1.84301 1.84713 1.76564 2.03001 2.12603 1.89173 1.91335 2.11489 2.13567 1.90898 2.18115 1.97864 2.01046 1.98913 2.02622 2.12461 2.12961 2.25025 2.01528 2.01763 1.83822 1.95946 1.93236 1.81016 1.96352 1.95410 1.85760 1.89656 1.88468 1.96055 1.91948 1.94139 1.77854 1.98145 1.93124 1.95606 1.91337 1.90051 1.87646 1.82847 1.91695 2.00535 1.89544 1.93831 1.93094 1.90618 1.79661 1.95830 1.93248 1.93273 2.14184 2.15478 1.98655 2.12112 2.02606 2.13595 2.09311 2.06106 2.12901 2.10256 2.23414 1.94642 -2.33726 -0.43836 1.82876 3.01807 1.11802 -1.06593 -2.70712 -0.87380 1.27406 1.39403 -0.44856 -2.69278 -1.68522 0.07398 2.42347 2.26911 0.42576 -1.86582 -2.69757 1.73090 -0.54490 1.48487 -2.88661 -0.54462 -0.95557 -2.85306 1.14635 0.09231 2.20734 -1.96805 -2.61911 -0.47823 1.60470 3.06037 1.10213 -1.09593 -1.55678 0.60703 2.66125 3.08524 1.05767 -1.12469 -0.13436 -2.16193 1.93889 -0.00256 -3.13881 -3.06589 0.08104 3.13448 -0.01826 -0.08975 3.04069 3.12450 -0.02248 -0.00877 3.12743 3.12615 -0.02694 -0.02377 3.10632 -1.73456 2.47505 0.30270 0.32701 -1.74656 2.36427 2.44206 0.36849 -1.80386 1.37747 -0.72928 -2.87228 -0.59815 -2.70490 1.43529 -2.71952 1.45691 -0.68608 1.02409 -1.10950 3.00451 3.07463 0.94104 -1.22814 -1.04836 3.10123 0.93206 0.66727 2.72215 -1.40126 2.79163 -1.43667 0.72311 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0.00032 0.00039 0.00041 -0.00072 -0.00062 -0.00054 -0.00034 -0.00038 -0.00028 -0.00072 -0.00067 -0.00067 0.00012 0.00018 0.00006 0.00049 0.00055 0.00049 -0.00064 -0.00053 -0.00064 0.00029 0.00024 0.00029 0.00001 0.00014 0.00014 0.00015 0.00012 0.00012 0.00036 0.00034 0.00034 0.00017 0.00017 -0.00006 -0.00005 -0.00019 -0.00030 0.00003 -0.00008 0.00009 0.00009 0.00002 0.00002 -0.00007 -0.00009 0.00000 -0.00002 -0.00026 -0.00025 -0.00025 -0.00025 -0.00024 -0.00023 -0.00025 -0.00025 -0.00024 -0.00004 0.00000 -0.00008 -0.00006 -0.00003 -0.00011 -0.00008 -0.00004 -0.00012 0.00002 -0.00014 -0.00010 0.00001 -0.00014 -0.00010 0.00004 -0.00012 -0.00008 0.00036 0.00043 0.00046 0.00034 0.00041 0.00044 0.00036 0.00043 0.00046 -0.00014 -0.00003 -0.00002 0.00008 0.00014 0.00016 0.00004 0.00005 -0.00018 0.00027 0.00056 -0.00013 -0.00015 -0.00057 0.00044 0.00005 -0.00002 -0.00030 -0.00013 -0.00039 0.00016 0.00025 0.00024 0.00004 -0.00001 0.00014 -0.00002 0.00033 -0.00002 0.00045 -0.00001 0.00007 -0.00032 0.00015 0.00008 -0.00014 0.00003 -0.00001 0.00000 0.00002 -0.00003 -0.00006 -0.00003 -0.00011 -0.00002 0.00000 0.00004 -0.00003 -0.00002 0.00002 0.00000 -0.00003 0.00031 0.00077 -0.00064 -0.00015 -0.00028 0.00007 -0.00001 0.00044 -0.00005 -0.00011 -0.00015 -0.00004 -0.00018 0.00069 -0.00026 0.00010 -0.00027 0.00000 -0.00043 -0.00001 -0.00036 0.00032 -0.00021 -0.00017 -0.00006 -0.00018 0.00002 -0.00023 0.00027 -0.00006 0.00000 0.00009 -0.00010 0.00002 -0.00013 -0.00005 0.00001 0.00008 0.00007 0.00003 -0.00020 0.00005 0.00000 0.00002 0.00009 -0.00026 -0.00006 -0.00001 0.00010 0.00003 0.00019 0.00016 -0.00011 -0.00008 0.00011 0.00014 -0.00024 -0.00023 0.00025 0.00009 -0.00017 0.00014 -0.00006 -0.00010 0.00007 0.00003 0.00003 0.00010 -0.00013 0.00007 -0.00003 -0.00004 -0.00005 -0.00001 0.00006 0.00203 0.00219 0.00248 -0.00109 -0.00198 -0.00179 0.00117 0.00173 0.00131 0.00099 0.00098 0.00077 0.00240 0.00283 0.00256 -0.00254 -0.00264 -0.00228 -0.00092 -0.00120 -0.00146 -0.00168 -0.00096 -0.00109 -0.00149 -0.00153 -0.00124 0.00120 0.00111 0.00113 -0.00164 -0.00148 -0.00186 0.00045 0.00049 0.00053 -0.00082 -0.00102 -0.00093 0.00090 0.00086 0.00097 0.00052 0.00048 0.00059 -0.00038 -0.00042 -0.00001 -0.00005 0.00067 0.00042 0.00026 0.00001 -0.00042 -0.00038 -0.00005 -0.00001 0.00035 0.00053 -0.00002 0.00016 -0.00035 -0.00012 -0.00025 -0.00048 -0.00026 -0.00039 -0.00034 -0.00012 -0.00025 -0.00041 -0.00033 -0.00052 -0.00037 -0.00030 -0.00049 -0.00052 -0.00044 -0.00063 -0.00056 -0.00060 -0.00050 -0.00066 -0.00069 -0.00059 -0.00056 -0.00059 -0.00049 0.00116 0.00134 0.00143 0.00097 0.00116 0.00125 0.00129 0.00148 0.00157 -0.00003 -0.00007 0.00024 0.00019 -0.00012 -0.00032 -0.00008 -0.00028 3.39956 3.18663 3.28619 3.21552 3.00824 3.31029 3.28439 3.26560 2.96065 3.36107 3.17924 3.12295 3.04276 2.81710 2.77783 2.77549 1.87197 2.82726 2.38810 1.91403 2.37665 1.98039 1.87444 1.98533 2.81664 2.67764 2.63546 2.64436 2.71165 1.93803 2.92801 2.91978 2.09571 2.88899 2.08430 2.91519 2.07802 2.08873 2.09103 2.08686 2.08262 2.59338 2.06155 2.77071 1.74538 1.83687 2.06447 1.83450 1.94760 2.00483 1.80425 1.69554 1.98134 1.80325 2.01513 2.11519 1.82453 1.84370 1.84687 1.76574 2.02974 2.12602 1.89130 1.91334 2.11453 2.13599 1.90878 2.18098 1.97858 2.01028 1.98916 2.02598 2.12488 2.12955 2.25026 2.01537 2.01753 1.83824 1.95932 1.93231 1.81017 1.96361 1.95418 1.85763 1.89635 1.88474 1.96055 1.91950 1.94147 1.77827 1.98138 1.93122 1.95616 1.91340 1.90070 1.87662 1.82836 1.91687 2.00546 1.89558 1.93807 1.93071 1.90643 1.79670 1.95813 1.93263 1.93267 2.14175 2.15485 1.98657 2.12115 2.02616 2.13582 2.09317 2.06103 2.12897 2.10251 2.23413 1.94648 -2.33523 -0.43617 1.83125 3.01698 1.11604 -1.06773 -2.70596 -0.87208 1.27537 1.39502 -0.44757 -2.69201 -1.68282 0.07681 2.42602 2.26657 0.42312 -1.86809 -2.69849 1.72970 -0.54636 1.48318 -2.88757 -0.54571 -0.95705 -2.85459 1.14511 0.09351 2.20844 -1.96693 -2.62074 -0.47971 1.60284 3.06082 1.10262 -1.09540 -1.55760 0.60601 2.66032 3.08614 1.05853 -1.12372 -0.13385 -2.16146 1.93948 -0.00294 -3.13923 -3.06590 0.08099 3.13515 -0.01783 -0.08949 3.04070 3.12408 -0.02286 -0.00882 3.12742 3.12650 -0.02641 -0.02379 3.10648 -1.73491 2.47494 0.30245 0.32652 -1.74682 2.36388 2.44172 0.36837 -1.80411 1.37706 -0.72961 -2.87280 -0.59853 -2.70520 1.43480 -2.72004 1.45647 -0.68672 1.02353 -1.11010 3.00401 3.07397 0.94035 -1.22873 -1.04892 3.10064 0.93156 0.66842 2.72349 -1.39983 2.79260 -1.43552 0.72435 -1.37780 0.67727 2.83714 -3.11266 0.03267 0.04105 -3.09680 0.01319 -3.11603 -3.13208 0.02190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000362 0.000074 0.009794 0.002529 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.448862e-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 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 8 10 12 14 16 17 19 19 19 20 20 20 21 21 21 22 22 23 23 23 24 25 25 27 27 28 28 7 9 10 11 9 13 14 15 13 16 17 18 22 24 21 37 25 26 40 29 41 42 43 24 26 27 26 29 39 22 23 30 25 31 24 32 33 34 35 36 28 38 29 1.7991 1.6861 1.7387 1.7017 1.592 1.752 1.7378 1.7281 1.5667 1.7788 1.6824 1.6528 1.6101 1.4906 1.4698 1.4687 0.9906 1.496 1.2637 1.0127 1.2577 1.0477 0.9919 1.0506 1.4907 1.4169 1.3946 1.3994 1.4349 1.0256 1.5494 1.5451 1.109 1.5288 1.103 1.5427 1.0996 1.1053 1.1065 1.1043 1.1021 1.3723 1.0909 1.4662 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 9 9 10 9 9 9 13 13 14 13 13 13 16 16 17 22 21 2 2 2 3 3 4 4 24 24 26 26 26 29 6 6 6 22 22 23 5 5 5 21 21 25 21 21 21 24 24 32 5 5 5 19 19 23 7 7 7 22 22 35 8 8 19 19 19 28 1 1 27 12 12 20 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 9 10 13 14 16 17 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 9 10 11 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 24 37 25 3 40 4 41 42 43 26 27 27 29 39 39 22 23 30 23 30 30 21 25 31 25 31 31 24 32 33 32 33 33 19 23 34 23 34 34 22 35 36 35 36 36 19 20 20 28 38 38 27 29 29 20 28 28 99.985 105.2005 118.3217 105.1176 111.605 114.8647 103.3766 97.122 113.5252 103.3248 115.4667 121.1938 104.5484 105.5969 105.833 101.1639 116.3112 121.8124 108.3879 109.6269 121.1745 122.3649 109.3765 124.9706 113.3678 115.1909 113.969 116.0937 121.7313 122.0178 128.9301 115.4669 115.6015 105.3222 112.2686 110.7163 103.7144 112.5017 111.9619 106.4324 108.6646 107.9844 112.3313 109.9778 111.2332 101.9026 113.5285 110.6516 112.074 109.6281 108.8912 107.5131 104.7634 109.8329 114.8981 108.6007 111.0571 110.635 109.216 102.938 112.2022 110.723 110.7374 122.7186 123.46 113.8207 121.5312 116.0848 122.3808 119.9263 118.0901 121.9833 120.4677 128.0067 111.5217 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 10 11 7 10 11 7 9 11 13 14 15 9 14 15 9 13 15 16 17 18 13 17 18 13 16 18 24 24 24 22 22 22 37 37 37 2 2 2 26 26 26 27 27 27 24 24 27 27 24 24 26 26 29 29 39 39 26 26 39 39 6 6 6 23 23 23 30 30 30 6 6 6 22 22 22 30 30 30 5 5 5 21 21 21 31 31 31 21 21 21 32 32 32 33 33 33 19 19 38 38 1 1 27 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 28 28 28 7 7 7 9 9 9 10 10 10 9 9 9 13 13 13 14 14 14 13 13 13 16 16 16 17 17 17 22 22 22 24 24 24 21 21 21 25 25 25 24 24 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 29 29 29 29 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 24 24 28 28 28 28 29 29 29 25 25 25 3 3 3 40 40 40 2 2 2 4 4 4 41 41 41 3 3 3 42 42 42 43 43 43 21 25 31 19 23 34 22 23 30 22 35 36 5 23 34 5 23 34 8 20 8 20 28 38 28 38 8 19 8 19 12 28 12 28 5 25 31 5 25 31 5 25 31 24 32 33 24 32 33 24 32 33 7 35 36 7 35 36 7 35 36 5 19 34 5 19 34 5 19 34 1 29 1 29 12 20 12 -133.9149 -25.116 104.7804 172.9226 64.0578 -61.0733 -155.1068 -50.0653 72.9982 79.8719 -25.7004 -154.2851 -96.5559 4.2387 138.8545 130.0106 24.3943 -106.9035 -154.5593 99.1733 -31.2206 85.0766 -165.3905 -31.2044 -54.7499 -163.4686 65.6811 5.2889 126.471 -112.7612 -150.0638 -27.4007 91.9425 175.3465 63.1474 -62.7923 -89.1968 34.7801 152.4785 176.7714 60.6002 -64.4402 -7.6985 -123.8697 111.0899 -0.1465 -179.8403 -175.6627 4.6435 179.5926 -1.0461 -5.1425 174.2189 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0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 488.47558299999986 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0.98488 1.02907 1.17676 1.16037 0.33020 0.45420 0.43329 1.13217 0.85966 0.92624 0.93446 1.12106 1.21802 1.17051 0.39003 0.50050 0.40003 1.13217 0.85966 0.92554 0.93384 1.26397 1.06034 1.18730 0.51232 0.30185 0.48345 1.13259 0.85909 0.96252 0.98412 1.10612 1.16991 1.10115 0.39092 0.45740 0.39585 1.15910 0.83106 0.82662 0.67304 1.02110 1.02009 1.08658 0.12984 0.14868 0.25278 1.15915 0.83107 0.83309 0.70873 1.04312 1.01517 1.08327 0.25675 0.17884 0.27830 1.17435 0.81408 0.74412 0.54641 0.88277 0.90640 0.80291 0.05517 0.17830 0.06554 1.17437 0.81393 0.74960 0.54215 0.91836 0.75773 0.90929 0.03879 0.02653 0.12845 1.17421 0.81412 0.72974 0.60976 0.92267 0.86956 0.92005 0.24763 0.05666 0.24115 1.17435 0.81405 0.75346 0.52707 0.77288 0.83002 0.97141 0.00341 -0.00702 0.20224 1.17432 0.81411 0.74570 0.61162 0.77831 0.90821 0.94176 0.06975 0.15395 0.14864 1.17438 0.81440 0.79070 0.10789 0.85605 0.84258 0.83520 0.13158 0.14254 0.10566 1.17429 0.81404 0.76499 0.36585 0.88716 0.93771 0.80862 0.11258 0.00211 0.06827 1.17419 0.81402 0.73068 0.70335 0.85350 0.92854 0.86826 0.06770 0.08534 0.13065 1.17442 0.81404 0.79242 0.16475 0.86434 0.86953 0.80213 0.11774 0.09182 0.12425 0.52386 0.24105 0.51186 0.18664 0.51204 0.19761 0.51484 0.24090 0.51511 0.18986 0.52099 0.22956 0.52092 0.25671 0.49663 0.15337 0.51269 0.18989 0.48368 0.14986 0.46451 0.11806 0.45948 0.11502 0.46426 0.12019 0.46392 0.12182 -6.2465 -6.0664 -2.3142 9.0098 -228.3761 -173.3759 -203.5821 14.8435 -20.1462 24.7845 -26.5981 28.4022 -1.8041 14.8435 -20.1462 24.7845 -342.1600 -149.7897 49.4533 -73.5366 -65.9348 -108.2189 -62.6465 -33.6530 14.4810 -62.7208 -9994.6286 -4603.7660 -2883.9939 56.8198 -340.1842 303.0521 383.3456 -220.6385 70.4288 -2146.4905 -2154.4409 -1252.2240 -211.4526 -273.5462 -71.4999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 488.47558299999986 AuxInfo=1/0/N:23,27,25,28,21,22,24,29,26,1,20,19,6,12,8,16,17,18,10,11,14,15,7,5,13,9,4,2,3/E:(16,17)/CRV:2.3,4.3,8.3,9.3,14.1,15.1,18.1,20.1,22.1,27.4,28.4,29.4/rA:43ClP4P4P4OOOO1OOO1O1OOO1OOO1NNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2;;s2s3;s2;s2;;s3s4;s3;s3;s4;s4;s4;;;s6;s5s21;s21;s5s19s23;s7s22;s8s19s20;s19;s1s27;s12s20s28;s21;s22;s23;s23;s24;s25;s25;s6;s27;s20;s10;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.674122 0.000000 5.525454 3.058428 0.000000 4.300125 4.221385 3.118862 0.000000 5.123738 3.199643 6.219805 6.570435 0.000000 8.173510 5.929671 8.946806 9.669972 3.205746 0.000000 6.097580 1.686149 4.317364 5.739797 2.883618 4.816589 0.000000 5.927599 6.830456 9.435268 9.362405 4.208056 4.779342 6.883093 0.000000 5.690386 1.738683 1.752032 3.949619 4.892918 7.376893 2.623502 8.516825 0.000000 4.223233 1.701650 3.535289 4.943595 3.404147 6.048351 2.691343 6.133862 2.731641 0.000000 3.885824 1.591973 3.592670 3.391629 3.248012 6.282296 2.815042 6.696929 2.756035 2.776350 0.000000 3.144812 7.038778 8.345155 7.441342 6.269630 8.596602 8.104938 4.683519 8.319545 6.127644 6.500800 0.000000 5.430218 3.695652 1.737793 1.778762 6.617012 9.503875 5.024671 9.889304 2.738305 4.579361 3.484659 8.510749 0.000000 4.139105 2.991908 1.728059 3.165623 5.720563 8.629860 4.534241 8.303993 2.608936 2.719072 3.404780 6.781123 2.718516 0.000000 6.933334 4.354928 1.566721 4.359141 7.531802 10.039163 5.318686 10.748266 2.777685 4.666070 5.103265 9.650904 2.795699 2.871464 0.000000 5.606311 5.772279 4.369399 1.682448 8.050260 11.097450 7.177615 10.832485 5.321003 6.611802 4.855123 8.681487 2.738271 4.693595 5.287386 0.000000 4.137821 3.838285 3.955753 1.652797 5.587595 8.612113 5.150953 8.524128 4.081407 4.868791 2.532619 7.173907 2.734344 3.995945 5.379346 2.576658 0.000000 3.454313 4.522498 3.314326 1.610073 6.755000 9.930015 6.191087 8.974281 4.397256 4.667524 3.918732 6.463270 2.705381 2.580948 4.475048 2.797205 2.851254 0.000000 4.067477 4.599469 7.179818 7.059667 2.387717 4.500669 4.917371 2.353755 6.296039 4.079958 4.358559 4.133340 7.549079 6.133059 8.560013 8.556850 6.232201 6.782928 0.000000 4.074421 6.463690 8.531287 8.064543 4.742293 6.515708 7.083953 2.346382 8.022619 5.606344 6.103943 2.339003 8.859896 7.151195 9.881909 9.473209 7.458994 7.404600 2.359546 0.000000 7.228584 4.875507 7.823358 8.783770 2.435033 1.468703 3.874719 4.395768 6.319008 4.743845 5.452882 7.760786 8.549665 7.404958 8.875773 10.306273 7.912790 8.898526 3.747382 5.817469 0.000000 6.454412 3.539048 6.547975 7.430745 1.490610 2.400110 2.487472 5.031886 4.987855 3.825689 4.067758 7.592582 7.145092 6.307619 7.663392 8.904238 6.522905 7.713276 3.634874 5.948961 1.549440 0.000000 6.332878 5.040348 7.910703 8.608236 2.386641 2.502836 4.527434 2.950399 6.630391 4.532600 5.438847 6.403369 8.619042 7.165143 9.061659 10.176972 7.797729 8.489077 2.557031 4.367826 1.545070 2.433753 0.000000 5.266471 4.461882 7.374545 7.564772 1.469839 3.032025 4.257678 2.769328 6.179868 4.237580 4.429084 5.622708 7.803031 6.615681 8.695416 9.056858 6.599254 7.537577 1.490668 3.717032 2.398006 2.400960 1.542713 0.000000 6.508789 2.773599 5.508221 6.970927 2.453123 3.673915 1.496048 6.025864 3.903831 2.996289 3.854772 7.970394 6.376563 5.419905 6.440044 8.488292 6.351177 7.211332 4.422358 6.611632 2.556985 1.528819 3.350893 3.523625 0.000000 4.664406 5.953760 8.400404 8.190086 3.698581 5.135329 6.268281 1.263735 7.617099 5.234353 5.716087 3.665289 8.794723 7.203548 9.751444 9.656909 7.420587 7.746232 1.416866 1.399413 4.519756 4.787996 3.076557 2.467296 5.626163 0.000000 2.753798 3.870073 6.130357 5.745561 2.680738 5.489312 4.637199 3.619052 5.475236 3.421948 3.387854 3.667449 6.367855 5.014831 7.573610 7.236963 5.010780 5.417073 1.394582 2.725018 4.627322 4.081315 3.670522 2.520645 4.553232 2.459184 0.000000 1.799063 4.697717 6.396732 5.674912 4.048073 6.799875 5.745649 4.129030 6.103768 4.052041 4.108069 2.449997 6.552791 5.041582 7.819374 7.091273 5.174731 5.036690 2.414528 2.398428 5.912266 5.426089 4.817154 3.785507 5.763952 2.865617 1.372347 0.000000 2.805438 6.062264 7.722548 7.003210 5.030433 7.357394 7.000006 3.701085 7.474064 5.216776 5.562834 1.257684 7.940917 6.254932 9.082935 8.356259 6.562384 6.208695 2.879074 1.434929 6.532880 6.355376 5.205802 4.369464 6.805615 2.557537 2.482877 1.466212 0.000000 7.895833 5.225559 7.999153 9.317627 3.327790 2.130579 4.094735 5.105762 6.481218 4.949310 6.066345 8.413652 8.909972 7.635519 8.892781 10.873757 8.583430 9.382735 4.579437 6.517450 1.109016 2.223948 2.213330 3.370266 2.621664 5.275207 5.408593 6.632728 7.224139 0.000000 7.093205 3.987884 6.948837 7.681645 2.110390 2.373645 2.758659 5.721285 5.313212 4.641654 4.327790 8.373437 7.370632 6.920559 8.058987 9.036214 6.624435 8.171393 4.380347 6.726773 2.187490 1.102980 3.286603 3.073188 2.185237 5.537235 4.783615 6.147882 7.128346 2.853206 0.000000 6.998073 6.126100 8.978281 9.578355 3.348297 2.697219 5.610317 2.489309 7.725969 5.558580 6.446775 6.604209 9.670476 8.162700 10.130766 11.133525 8.732873 9.406195 3.028678 4.388517 2.225533 3.400276 1.099649 2.205505 4.394378 3.063237 4.329170 5.348393 5.465919 2.755549 4.108277 0.000000 6.021790 4.799963 7.452176 8.379481 2.788839 3.440147 4.464431 3.236513 6.292463 3.953150 5.396553 6.077054 8.326027 6.589837 8.522818 10.008275 7.769710 8.098301 2.678646 4.234528 2.193983 2.866220 1.105307 2.178818 3.289390 3.158218 3.587847 4.582345 4.945641 2.449964 3.893576 1.793875 0.000000 5.857089 5.259884 8.208207 8.135979 2.118580 2.887058 4.962593 2.792683 6.979957 5.246884 5.010832 6.052663 8.475513 7.520150 9.572630 9.529718 7.002409 8.222398 2.121012 4.052822 2.815672 2.923257 2.197950 1.106507 4.285207 2.766328 3.169098 4.359010 4.827706 3.888188 3.255182 2.462917 3.089283 0.000000 6.156093 2.857122 5.369552 6.998177 2.761529 4.155167 2.131959 5.728503 3.963093 2.426847 4.081456 7.434412 6.435732 5.021607 6.251726 8.600054 6.570930 6.993352 4.187171 6.157729 2.792655 2.198361 3.174530 3.548429 1.104332 5.281223 4.303970 5.382757 6.326759 2.688921 3.115256 4.208633 2.754151 4.494354 0.000000 7.587689 3.581189 6.032316 7.756028 3.417734 3.825325 2.047206 6.856746 4.364190 3.885571 4.749612 9.041218 6.972745 6.160348 6.765560 9.217571 7.170844 8.077750 5.437188 7.622432 2.900270 2.178134 4.012956 4.413458 1.102082 6.580427 5.646970 6.861650 7.876729 2.634885 2.496034 4.954833 3.990367 5.074485 1.815495 0.000000 8.761476 6.785334 9.786725 10.533691 3.992427 0.990609 5.708064 4.690908 8.244869 6.741224 7.160843 8.863546 10.399592 9.381988 10.859391 11.986639 9.495813 10.710739 4.891249 6.668790 2.028741 3.281943 2.721635 3.516174 4.466759 5.274301 6.028412 7.272865 7.657823 2.423651 3.359330 2.522846 3.639540 3.303077 4.800369 4.569221 0.000000 2.924936 2.925949 5.319644 4.992452 2.215949 5.345780 3.755392 4.462692 4.552376 2.876208 2.325309 4.598446 5.487556 4.427170 6.798733 6.498267 4.161694 4.904829 2.114917 3.813116 4.481398 3.593479 3.872428 2.673897 3.937246 3.411517 1.090922 2.162637 3.486407 5.258323 4.187554 4.710824 3.847499 3.330307 3.857193 5.029580 6.031925 0.000000 4.887171 7.468243 9.488466 8.999335 5.662484 7.131654 8.053772 2.540422 9.014358 6.543410 7.128250 2.520939 9.834644 8.057957 10.810974 10.376952 8.423343 8.268493 3.279973 1.025567 6.508018 6.802120 5.003262 4.519972 7.500354 2.060189 3.750371 3.327800 2.093468 7.164278 7.579831 4.825224 4.871633 4.751815 7.010814 8.477457 7.162381 4.837828 0.000000 3.880922 2.250467 3.064401 4.484677 4.290454 7.033501 3.539702 6.689823 2.806582 1.012687 3.085444 5.960242 4.172960 1.886845 4.167398 6.148442 4.721461 3.961964 4.637996 5.828731 5.722451 4.825698 5.392138 5.037503 3.988441 5.691368 3.775614 4.075812 5.217199 5.914975 5.621772 6.372180 4.739147 6.040008 3.384580 4.829221 7.707588 3.316224 6.737025 0.000000 3.598376 3.636960 2.349510 2.589597 6.132127 9.186960 5.281794 8.453380 3.416312 3.429882 3.611958 6.390427 2.700886 1.047740 3.493327 4.059433 3.617561 1.616155 6.281537 7.060320 8.012738 6.908955 7.645940 6.939407 6.186741 7.279890 5.032560 4.823302 6.004114 8.345232 7.497660 8.600886 7.111834 7.780463 5.816998 7.003092 9.935807 4.519669 7.941836 2.581292 0.000000 6.014936 6.438234 4.655923 2.288047 8.836692 11.920997 7.899640 11.484822 5.855116 7.124677 5.643859 9.026658 3.164599 4.929832 5.364330 0.991913 3.482911 2.935208 9.230972 10.002642 11.064852 9.690328 10.885914 9.809014 9.195100 10.280662 7.879546 7.614006 8.812340 11.590668 9.880993 11.841704 10.643264 10.332005 9.226318 9.918857 12.796353 7.202975 10.874326 6.547765 4.221339 0.000000 3.877069 2.906857 3.726642 2.290449 4.563018 7.587806 4.173866 7.693731 3.460031 4.016801 1.497821 6.806576 2.915621 3.684156 5.240640 3.531242 1.050553 3.207294 5.372463 6.811067 6.867383 5.474869 6.791467 5.631765 5.324822 6.633208 4.225583 4.606640 6.049027 7.534327 5.605774 7.747279 6.781073 6.074397 5.567927 6.168788 8.473284 3.281257 7.807683 4.031490 3.527838 4.397136 0.000000 0.1811061 0.0915189 0.0688661 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= 332 333 333 333 334 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 118988 LenC2= 18458 LenP2D= 53145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 1.93D-03 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 327 327 327 327 327 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2994.30479670404 -2993.28791555508 1.016881148960 -2994.79974061434 -1.511825059256 -2995.41878774420 -0.619047129858 -2995.60417932850 -0.185391584302 -2995.62127073569 -0.017091407195 -2995.62792365083 -0.006652915139 -2995.62859264418 -0.000668993345 -2995.62866489956 -0.000072255380 -2995.62867755951 -0.000012659955 -2995.62878613769 -0.000108578177 -2995.62878606009 0.000000077604 -2995.62878553321 0.000000526872 -2995.62879125278 -0.000005719567 -2995.62879143246 -0.000000179674 -2995.62879144521 -0.000000012751 -2995.62879144620 -0.000000000989 -2995.62879144640 -0.000000000206 -2995.62879144633 0.000000000075 -2995.62879145 19 2.988398336935e+03 -1.540064599234e+04 5.255622471622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390336 IEndB= 390336 NGot= 939524096 MDV= 939273251 LenX= 939273251 LenY= 939150310 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. -2.45757794e+00 -2.38669701e+00 -9.10485401e-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 17 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024121458 0.011601045 -0.021808249 0.001646787 -0.013129111 -0.004562429 0.018094005 0.012985223 0.002690542 -0.013760800 0.002188033 0.011404175 0.008316284 0.014022888 0.011008414 0.011979652 -0.005291831 0.029106623 -0.007892850 0.006900720 0.053991699 -0.027800730 -0.017207963 0.026693913 0.018464712 -0.035503998 0.004884842 0.026937679 -0.047205022 -0.006739171 -0.032702519 0.046751231 -0.066309995 -0.015125192 0.045878428 -0.017897006 -0.030595748 -0.026818644 -0.010654235 -0.023786295 0.030853731 -0.028556394 0.070997555 0.007257801 0.027895263 -0.039877724 -0.033596985 0.011695743 -0.019401523 0.034199545 -0.040244610 0.056973093 0.027122430 0.058220265 -0.001292039 0.032603010 -0.012602764 0.001217986 -0.008851390 0.004791922 -0.001459329 -0.010146850 -0.012379223 0.014125658 -0.004534748 -0.001105261 -0.006677152 -0.000020875 -0.015630690 -0.016212049 -0.008852805 0.021002714 -0.013134933 -0.022045869 -0.006402754 0.016942534 0.005144529 -0.010479197 0.007758971 -0.020530122 0.003586712 -0.032720953 0.014385109 0.010344841 0.030115329 -0.023374815 -0.004292399 0.004255663 -0.002474844 -0.012973279 0.002565745 -0.004827687 0.002039411 -0.003905753 -0.002169452 0.000838511 -0.000669156 0.004395858 -0.005696865 -0.007073776 0.004865455 0.002554802 -0.009051190 0.003877035 -0.005752425 -0.000414679 -0.012154001 -0.002601757 -0.013780578 -0.008198550 0.002564107 0.005419681 -0.005921650 0.004908612 -0.006842728 0.002147142 0.002746714 0.002330842 -0.000540710 -0.005123192 0.000790861 0.003152646 -0.003535287 -0.000123421 -0.001888481 0.004425871 0.001246622 0.004954546 -0.002048515 0.070997555 0.020697073 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2995.78124037934 -2995.78130481369 -0.000064434348 -2995.78129976916 0.000005044528 -2995.78130602406 -0.000006254898 -2995.78130611027 -0.000000086206 -2995.78130618607 -0.000000075800 -2995.78130620091 -0.000000014848 -2995.78130620137 -0.000000000460 -2995.78130620146 -0.000000000081 -2995.78130620162 -0.000000000165 -2995.78130620 10 2.984871507592e+03 -1.518320016439e+04 5.148444130132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390336 IEndB= 390336 NGot= 939524096 MDV= 939273251 LenX= 939273251 LenY= 939150310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V -100.720543 -76.592922 -76.584357 -76.582022 -18.854648 -18.853854 -18.851875 -18.849902 -18.841578 -18.839812 -18.824126 -18.818572 -18.812150 -18.806789 -18.804292 -18.802549 -18.773173 -18.762719 -14.098201 -14.073182 -10.070593 -10.038466 -10.036533 -10.010752 -10.007746 -10.001869 -9.988307 -9.984132 -9.945000 -9.199119 -7.025567 -7.010821 -7.010400 -6.559538 -6.551984 -6.549287 -4.776422 -4.775993 -4.775240 -4.769044 -4.767991 -4.767689 -4.765936 -4.765412 -4.765295 -1.056481 -1.041334 -1.020253 -1.015992 -1.000918 -0.988812 -0.985579 -0.976702 -0.975156 -0.969264 -0.964679 -0.945251 -0.942097 -0.929974 -0.920766 -0.873439 -0.813079 -0.766211 -0.753181 -0.718047 -0.688442 -0.662967 -0.651268 -0.637673 -0.622900 -0.606132 -0.588010 -0.577892 -0.554437 -0.546421 -0.537433 -0.533870 -0.531043 -0.518358 -0.499206 -0.491225 -0.486436 -0.479746 -0.475352 -0.457783 -0.454756 -0.450508 -0.443875 -0.439960 -0.430734 -0.422280 -0.420891 -0.411316 -0.406542 -0.397136 -0.393838 -0.390001 -0.387431 -0.378642 -0.375587 -0.371897 -0.368380 -0.361148 -0.355566 -0.349044 -0.347501 -0.344679 -0.339576 -0.337030 -0.334752 -0.330374 -0.325495 -0.323060 -0.317800 -0.309970 -0.302994 -0.302077 -0.301834 -0.298073 -0.294464 -0.290632 -0.280770 -0.267019 -0.266698 -0.261525 -0.259440 -0.232335 -0.221076 -0.147383 -0.105636 -0.094015 -0.083736 -0.061252 -0.058288 -0.049702 -0.036510 -0.032786 -0.025665 -0.005573 0.002539 0.009755 0.018085 0.022376 0.033378 0.038988 0.040300 0.047406 0.052374 0.058580 0.068212 0.069144 0.070625 0.083802 0.090293 0.091087 0.094511 0.111172 0.115136 0.119959 0.127911 0.138421 0.147302 0.158147 0.162726 0.166312 0.176035 0.178672 0.189602 0.198144 0.199353 0.213201 0.219165 0.240335 0.248713 0.251831 0.255402 0.262588 0.274847 0.283044 0.286816 0.293256 0.305188 0.310143 0.320546 0.325100 0.326559 0.330713 0.336541 0.340641 0.345429 0.350740 0.357438 0.366371 0.370096 0.376057 0.378867 0.388615 0.393197 0.400739 0.411207 0.414397 0.418199 0.431106 0.445935 0.449887 0.453819 0.464465 0.470654 0.478516 0.484911 0.489185 0.493954 0.495672 0.517397 0.531287 0.537978 0.549940 0.553109 0.570646 0.581143 0.584419 0.595154 0.595756 0.599803 0.617869 0.629224 0.631754 0.636577 0.644297 0.648259 0.670809 0.679752 0.682740 0.691847 0.700822 0.703008 0.712502 0.723402 0.735705 0.754182 0.757034 0.760338 0.774712 0.779234 0.781809 0.786809 0.789173 0.799164 0.803498 0.815819 0.822555 0.833283 0.839811 0.848040 0.854934 0.858533 0.876155 0.884797 0.897152 0.903597 0.912009 0.919455 0.943956 0.951141 0.955034 0.961004 0.969985 0.972873 0.981549 0.982983 0.991587 0.996347 1.022900 1.038023 1.040667 1.051448 1.074579 1.086693 1.094236 1.100163 1.119460 1.156637 1.167803 1.200511 1.210208 1.229471 1.257504 1.290109 1.308945 1.317132 1.355855 1.369754 1.421875 1.424431 1.466778 1.481545 1.535036 1.581347 1.629079 1.654033 1.682878 1.694811 1.711018 1.774311 1.817451 4.500658 4.534190 4.549302 4.565992 4.581647 4.615595 4.645213 4.670055 4.717625 5.867846 5.898339 5.925753 6.023414 6.086111 6.151068 8.820558 22.268926 22.357559 22.410448 22.469180 22.514895 22.518995 22.573755 22.607699 22.676524 31.429694 31.459029 41.322882 41.345600 41.367798 41.379418 41.415327 41.420302 41.442099 41.463476 41.477755 41.501244 41.512070 41.532219 41.538699 41.544937 166.346247 166.416595 166.500206 217.725295 137.016914 106.134228 106.134103 106.133998 29.116836 29.116562 29.116977 29.117186 29.116814 29.117939 29.115705 29.116846 29.118048 29.117920 29.118696 29.118077 29.117445 29.117221 22.044547 22.043690 15.958585 15.957181 15.960487 15.958096 15.959569 15.957680 15.954386 15.954631 15.954926 21.398732 20.478865 20.498460 20.498745 15.613029 15.611596 15.612234 14.680156 14.678238 14.677592 14.678114 14.679249 14.676347 14.680532 14.682154 14.673177 2.425775 2.528433 2.489998 2.294461 2.391997 2.706787 2.744009 2.765187 2.555532 2.577590 2.846321 2.869537 2.883679 2.919864 2.280704 2.195799 2.442992 1.775881 1.802566 2.210379 2.081847 2.302488 1.684275 2.173645 2.065085 2.240315 1.795157 1.631996 2.013761 1.960588 1.683666 1.609453 2.070221 1.759777 1.405813 1.266848 1.730920 2.341558 1.608332 2.400670 2.171469 1.534493 1.969641 1.496230 1.949504 1.866764 2.083105 2.146366 1.831786 2.207683 1.610365 2.237921 2.107623 1.774462 2.300698 1.525788 2.362601 2.329559 2.047723 2.260921 1.884567 2.355046 2.199748 2.299180 2.033700 2.368901 2.235139 2.332099 2.150741 2.364977 2.431935 2.336539 2.384114 2.184280 2.423856 2.457190 2.459268 2.317766 2.188806 2.225175 2.358750 2.455492 2.057361 3.523717 3.644329 1.922467 3.615342 2.770555 2.272873 2.832642 2.848095 2.755681 2.615989 2.694495 1.561229 2.426883 2.905430 2.212220 2.258978 2.248227 2.376796 2.174362 2.213978 1.747962 1.796048 1.792488 2.037204 2.260421 2.139261 1.905349 1.702254 1.853968 2.172648 1.989255 1.994534 1.955465 2.438308 1.363809 1.872652 1.868441 1.877989 1.787623 2.333083 1.848950 1.618047 1.467043 1.901855 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0.93156 1.05641 1.03250 1.32119 0.29406 0.28864 0.45581 1.13236 0.85944 0.94626 0.92176 1.05041 1.26471 1.12022 0.27415 0.46340 0.40750 1.13243 0.85934 0.94320 0.95124 1.15951 1.00127 1.24251 0.40535 0.32192 0.46412 1.13251 0.85919 0.97125 0.86489 1.08815 1.18320 1.11169 0.29223 0.36462 0.40273 1.13250 0.85929 0.93717 0.99277 0.98633 1.13018 1.27109 0.38451 0.46286 0.54527 1.13235 0.85947 0.93645 0.97092 1.22347 1.17718 1.03850 0.51083 0.44187 0.38290 1.13252 0.85932 0.94184 1.00252 1.18955 1.09168 1.09434 0.52284 0.44504 0.40492 1.13255 0.85913 0.97887 0.85608 1.27460 1.04282 1.05097 0.43141 0.23516 0.35500 1.13251 0.85931 0.93574 0.99057 1.19460 1.10104 1.08626 0.51688 0.45935 0.43790 1.13234 0.85957 0.92649 0.96680 1.12730 1.08993 1.22207 0.51123 0.40757 0.53539 1.13281 0.85890 0.98285 0.99994 0.98801 1.17245 1.13075 0.34595 0.46215 0.43757 1.13238 0.85945 0.94548 0.95329 1.14933 1.15736 1.13176 0.41396 0.41306 0.46678 1.13237 0.85941 0.94340 0.95518 1.11845 1.17441 1.14591 0.38910 0.44188 0.47172 1.13265 0.85916 0.95467 1.00783 1.20305 1.14340 0.98894 0.50918 0.49566 0.36248 1.15918 0.83104 0.82694 0.70283 0.99839 0.97753 1.11804 0.09362 0.14196 0.35696 1.15921 0.83105 0.83178 0.73364 1.01714 0.97917 1.11685 0.23250 0.08919 0.41695 1.17445 0.81408 0.73989 0.59275 0.81963 0.88865 0.83671 0.02558 0.16230 0.09664 1.17446 0.81397 0.75045 0.54654 0.88926 0.70904 0.95171 -0.01326 0.01994 0.17056 1.17427 0.81417 0.72909 0.63122 0.94880 0.84222 0.89252 0.33193 0.05605 0.12386 1.17451 0.81405 0.75667 0.54454 0.79141 0.79128 0.92556 0.01441 -0.01515 0.13074 1.17445 0.81408 0.74998 0.65589 0.76883 0.91785 0.88964 0.05905 0.18555 0.13971 1.17443 0.81440 0.79188 0.12751 0.84956 0.85441 0.80774 0.10832 0.07375 0.16209 1.17439 0.81405 0.76919 0.43552 0.87494 0.89390 0.82193 0.11231 -0.05484 0.17361 1.17430 0.81410 0.73005 0.68684 0.81546 0.88411 0.89497 0.03598 -0.00128 0.21943 1.17452 0.81407 0.79230 0.19666 0.85281 0.84651 0.79695 0.10099 0.07636 0.14040 0.51533 0.25027 0.50907 0.19641 0.50538 0.18209 0.50787 0.25484 0.51151 0.20837 0.50828 0.23000 0.50932 0.23253 0.48542 0.16179 0.49795 0.16194 0.48012 0.15287 0.43532 0.10258 0.41206 0.13140 0.46221 0.11873 0.41414 0.13672 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 Cl P P P O O O O O O O O O O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H 0.012484 1.495439 1.468351 1.427269 -0.315337 -0.440220 -0.480890 -0.270470 -0.701961 -0.673948 -0.684567 -0.216593 -0.714164 -0.778681 -0.511370 -0.622846 -0.631835 -0.657020 -0.206479 -0.407475 -0.150676 -0.012672 -0.544120 0.071970 -0.355031 0.235913 -0.015001 -0.253958 0.208433 0.234399 0.294514 0.312526 0.237286 0.280121 0.261716 0.258143 0.352791 0.340105 0.367011 0.462097 0.456539 0.419062 0.449143 0.00000 -9.90757311e-01 -2.23574764e+00 -7.58970120e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5183 -5.6827 -1.9291 6.5082 -210.5526 -189.7457 -209.6970 35.2374 4.8957 15.8095 -7.2208 13.5861 -6.3652 35.2374 4.8957 15.8095 -274.7924 -231.3095 -105.7960 -21.5532 54.8844 27.3315 -94.3020 -46.0852 -13.5397 -8.0126 -12000.8447 -6083.8003 -1775.0811 -183.5803 -574.3712 -190.7403 293.5411 -1004.0590 -220.2277 -2321.9840 -2236.0484 -1375.5653 139.7619 -143.1935 -336.7392 0 -2995.7813062 4.142E-9 6.542E-5 -5.3685159,10.1009081,-4.7323922,26.1981128,3.6398137,11.7540039 C01 [X(C9H14Cl1N2O14P3)] -0.9907573 -2.2357476 -0.7589701 @ -0.000030308 0.000041813 -0.000030040 0.000029582 -0.000041421 0.000107604 -0.000054364 -0.000125341 0.000019931 -0.000081869 -0.000045709 -0.000036855 0.000051557 0.000034183 0.000050774 -0.000012412 -0.000004212 0.000024461 -0.000122739 -0.000131639 0.000379744 0.000018097 -0.000007382 0.000010896 0.000137154 0.000275647 -0.000250472 0.000050964 -0.000031206 0.000040039 0.000017198 -0.000023372 0.000013965 -0.000013084 -0.000007441 -0.000000258 0.000040146 0.000009611 0.000063272 0.000015702 0.000042845 -0.000018170 -0.000010243 0.000001813 -0.000016674 -0.000010402 0.000011852 -0.000010228 -0.000027140 0.000072673 -0.000048462 -0.000004058 -0.000008266 0.000050590 -0.000014437 -0.000050169 0.000074422 0.000003762 -0.000028831 0.000014891 0.000041285 0.000024082 -0.000024150 0.000029601 -0.000096389 0.000008975 -0.000009991 0.000006431 0.000007891 -0.000031673 0.000043373 -0.000075118 -0.000006339 0.000101820 -0.000271811 -0.000055135 -0.000003980 -0.000006291 -0.000021984 -0.000013058 -0.000036961 -0.000014550 0.000011625 -0.000011701 -0.000002480 0.000016077 0.000037961 -0.000005839 -0.000005082 0.000001378 0.000023783 0.000001713 -0.000007500 -0.000000074 -0.000008697 -0.000001062 0.000005246 0.000000215 -0.000003480 -0.000000405 -0.000022183 0.000001940 -0.000008120 -0.000016332 -0.000013331 0.000010447 0.000002864 -0.000022223 0.000006341 -0.000014025 -0.000003564 0.000014263 0.000003412 0.000020367 -0.000009220 -0.000004017 0.000011066 -0.000025794 0.000057255 -0.000019715 -0.000002673 -0.000024638 -0.000017205 0.000017106 -0.000027374 -0.000001063 0.000063101 -0.000018542 -0.000013832 488.47558299999986 AuxInfo=1/0/N:23,27,25,28,21,22,24,29,26,1,20,19,6,12,8,16,17,18,10,11,14,15,7,5,13,9,4,2,3/E:(16,17)/CRV:2.3,4.3,8.3,9.3,14.1,15.1,18.1,20.1,22.1,27.4,28.4,29.4/rA:43ClP4P4P4OOOO1OOO1O1OOO1OOO1NNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2;;s2s3;s2;s2;;s3s4;s3;s3;s4;s4;s4;;;s6;s5s21;s21;s5s19s23;s7s22;s8s19s20;s19;s1s27;s12s20s28;s21;s22;s23;s23;s24;s25;s25;s6;s27;s20;s10;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000131489 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C9H14ClN2O14P3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 488.47558299999986 0 1 AuxInfo=1/0/N:23,27,25,28,21,22,24,29,26,1,20,19,6,12,8,16,17,18,10,11,14,15,7,5,13,9,4,2,3/E:(16,17)/CRV:2.3,4.3,8.3,9.3,14.1,15.1,18.1,20.1,22.1,27.4,28.4,29.4/rA:43ClP4P4P4OOOO1OOO1O1OOO1OOO1NNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2;;s2s3;s2;s2;;s3s4;s3;s3;s4;s4;s4;;;s6;s5s21;s21;s5s19s23;s7s22;s8s19s20;s19;s1s27;s12s20s28;s21;s22;s23;s23;s24;s25;s25;s6;s27;s20;s10;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18950.inp" -scrdir="/scratch/" chk=000131489-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 000131489 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 35 31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000451 0.000110 0.112956 0.026375 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.918662e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 4054.1031477685 350 800 350 128 128 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 488.47558299999986 AuxInfo=1/0/N:23,27,25,28,21,22,24,29,26,1,20,19,6,12,8,16,17,18,10,11,14,15,7,5,13,9,4,2,3/E:(16,17)/CRV:2.3,4.3,8.3,9.3,14.1,15.1,18.1,20.1,22.1,27.4,28.4,29.4/rA:43ClP4P4P4OOOO1OOO1O1OOO1OOO1NNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2;;s2s3;s2;s2;;s3s4;s3;s3;s4;s4;s4;;;s6;s5s21;s21;s5s19s23;s7s22;s8s19s20;s19;s1s27;s12s20s28;s21;s22;s23;s23;s24;s25;s25;s6;s27;s20;s10;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.674122 0.000000 5.525454 3.058429 0.000000 4.300125 4.221385 3.118862 0.000000 5.123738 3.199643 6.219806 6.570435 0.000000 8.173510 5.929671 8.946807 9.669972 3.205746 0.000000 6.097580 1.686149 4.317364 5.739797 2.883619 4.816590 0.000000 5.927599 6.830455 9.435268 9.362404 4.208055 4.779342 6.883093 0.000000 5.690386 1.738683 1.752032 3.949619 4.892917 7.376893 2.623502 8.516824 0.000000 4.223233 1.701650 3.535290 4.943595 3.404147 6.048351 2.691344 6.133862 2.731641 0.000000 3.885824 1.591973 3.592671 3.391629 3.248012 6.282296 2.815042 6.696929 2.756036 2.776351 0.000000 3.144813 7.038778 8.345155 7.441342 6.269630 8.596602 8.104938 4.683519 8.319545 6.127643 6.500800 0.000000 5.430218 3.695652 1.737792 1.778762 6.617012 9.503875 5.024671 9.889304 2.738304 4.579361 3.484659 8.510749 0.000000 4.139105 2.991908 1.728060 3.165624 5.720562 8.629860 4.534241 8.303993 2.608935 2.719071 3.404780 6.781122 2.718517 0.000000 6.933334 4.354928 1.566721 4.359141 7.531801 10.039163 5.318686 10.748266 2.777685 4.666070 5.103266 9.650904 2.795699 2.871464 0.000000 5.606312 5.772279 4.369398 1.682448 8.050260 11.097450 7.177615 10.832485 5.321003 6.611802 4.855123 8.681488 2.738271 4.693595 5.287385 0.000000 4.137821 3.838285 3.955753 1.652798 5.587594 8.612113 5.150952 8.524128 4.081407 4.868791 2.532618 7.173907 2.734344 3.995946 5.379347 2.576658 0.000000 3.454314 4.522498 3.314326 1.610073 6.755000 9.930015 6.191087 8.974281 4.397256 4.667524 3.918732 6.463270 2.705380 2.580948 4.475047 2.797205 2.851254 0.000000 4.067477 4.599468 7.179818 7.059667 2.387717 4.500670 4.917372 2.353755 6.296038 4.079958 4.358560 4.133340 7.549079 6.133058 8.560013 8.556850 6.232201 6.782928 0.000000 4.074422 6.463689 8.531287 8.064543 4.742292 6.515709 7.083953 2.346382 8.022618 5.606344 6.103942 2.339003 8.859896 7.151194 9.881909 9.473209 7.458993 7.404601 2.359546 0.000000 7.228584 4.875507 7.823359 8.783770 2.435033 1.468703 3.874720 4.395767 6.319008 4.743846 5.452883 7.760786 8.549665 7.404958 8.875773 10.306274 7.912790 8.898526 3.747382 5.817468 0.000000 6.454413 3.539048 6.547975 7.430745 1.490610 2.400110 2.487472 5.031885 4.987855 3.825689 4.067758 7.592582 7.145092 6.307619 7.663391 8.904238 6.522905 7.713276 3.634874 5.948961 1.549440 0.000000 6.332879 5.040348 7.910704 8.608236 2.386641 2.502836 4.527434 2.950399 6.630391 4.532600 5.438847 6.403370 8.619042 7.165143 9.061659 10.176972 7.797728 8.489078 2.557031 4.367826 1.545070 2.433753 0.000000 5.266472 4.461883 7.374546 7.564773 1.469840 3.032025 4.257679 2.769327 6.179869 4.237580 4.429085 5.622708 7.803031 6.615681 8.695417 9.056859 6.599255 7.537578 1.490668 3.717032 2.398006 2.400961 1.542713 0.000000 6.508789 2.773599 5.508221 6.970927 2.453123 3.673915 1.496049 6.025864 3.903831 2.996290 3.854772 7.970394 6.376563 5.419905 6.440044 8.488292 6.351176 7.211332 4.422357 6.611632 2.556985 1.528819 3.350893 3.523625 0.000000 4.664406 5.953760 8.400405 8.190086 3.698581 5.135329 6.268282 1.263735 7.617099 5.234353 5.716088 3.665289 8.794723 7.203548 9.751444 9.656910 7.420587 7.746233 1.416866 1.399413 4.519756 4.787996 3.076558 2.467296 5.626162 0.000000 2.753798 3.870073 6.130358 5.745561 2.680737 5.489312 4.637199 3.619052 5.475236 3.421948 3.387854 3.667448 6.367855 5.014831 7.573610 7.236964 5.010780 5.417073 1.394582 2.725017 4.627322 4.081315 3.670522 2.520645 4.553232 2.459184 0.000000 1.799063 4.697716 6.396732 5.674911 4.048073 6.799876 5.745650 4.129031 6.103767 4.052041 4.108069 2.449997 6.552791 5.041581 7.819374 7.091273 5.174731 5.036690 2.414528 2.398429 5.912267 5.426089 4.817155 3.785508 5.763952 2.865618 1.372347 0.000000 2.805438 6.062264 7.722548 7.003209 5.030432 7.357394 7.000006 3.701085 7.474064 5.216775 5.562833 1.257684 7.940917 6.254932 9.082935 8.356259 6.562384 6.208695 2.879073 1.434929 6.532880 6.355375 5.205802 4.369464 6.805614 2.557537 2.482876 1.466212 0.000000 7.895834 5.225559 7.999154 9.317628 3.327790 2.130578 4.094736 5.105761 6.481218 4.949311 6.066346 8.413652 8.909972 7.635519 8.892781 10.873757 8.583430 9.382736 4.579437 6.517449 1.109016 2.223948 2.213329 3.370266 2.621665 5.275207 5.408593 6.632728 7.224138 0.000000 7.093206 3.987885 6.948837 7.681646 2.110391 2.373645 2.758659 5.721285 5.313212 4.641655 4.327790 8.373437 7.370633 6.920559 8.058988 9.036214 6.624435 8.171394 4.380348 6.726773 2.187491 1.102981 3.286603 3.073189 2.185238 5.537235 4.783616 6.147882 7.128346 2.853206 0.000000 6.998074 6.126100 8.978282 9.578355 3.348298 2.697220 5.610317 2.489308 7.725970 5.558580 6.446775 6.604209 9.670476 8.162700 10.130766 11.133525 8.732873 9.406196 3.028678 4.388516 2.225533 3.400276 1.099649 2.205505 4.394378 3.063237 4.329170 5.348393 5.465919 2.755549 4.108278 0.000000 6.021790 4.799963 7.452177 8.379481 2.788839 3.440147 4.464432 3.236512 6.292463 3.953150 5.396554 6.077053 8.326027 6.589837 8.522819 10.008275 7.769710 8.098301 2.678645 4.234527 2.193983 2.866220 1.105307 2.178817 3.289390 3.158217 3.587847 4.582345 4.945641 2.449964 3.893576 1.793875 0.000000 5.857090 5.259883 8.208207 8.135979 2.118581 2.887059 4.962593 2.792683 6.979957 5.246884 5.010832 6.052663 8.475513 7.520150 9.572630 9.529718 7.002409 8.222398 2.121013 4.052822 2.815672 2.923257 2.197950 1.106508 4.285207 2.766328 3.169098 4.359010 4.827706 3.888188 3.255182 2.462917 3.089283 0.000000 6.156094 2.857122 5.369553 6.998177 2.761529 4.155167 2.131960 5.728502 3.963094 2.426847 4.081457 7.434412 6.435732 5.021607 6.251726 8.600054 6.570930 6.993353 4.187172 6.157729 2.792655 2.198361 3.174530 3.548430 1.104332 5.281223 4.303971 5.382757 6.326760 2.688921 3.115256 4.208633 2.754151 4.494354 0.000000 7.587689 3.581189 6.032316 7.756028 3.417734 3.825325 2.047206 6.856746 4.364190 3.885571 4.749612 9.041218 6.972745 6.160347 6.765560 9.217570 7.170844 8.077750 5.437188 7.622431 2.900271 2.178133 4.012955 4.413457 1.102082 6.580427 5.646970 6.861649 7.876728 2.634886 2.496034 4.954833 3.990368 5.074485 1.815495 0.000000 8.761477 6.785334 9.786726 10.533691 3.992428 0.990609 5.708065 4.690908 8.244869 6.741225 7.160844 8.863546 10.399592 9.381988 10.859392 11.986640 9.495813 10.710740 4.891250 6.668791 2.028741 3.281944 2.721636 3.516173 4.466759 5.274301 6.028413 7.272866 7.657823 2.423651 3.359331 2.522847 3.639540 3.303077 4.800369 4.569221 0.000000 2.924937 2.925948 5.319644 4.992452 2.215949 5.345780 3.755392 4.462692 4.552376 2.876208 2.325309 4.598446 5.487556 4.427170 6.798733 6.498267 4.161693 4.904829 2.114918 3.813116 4.481398 3.593479 3.872428 2.673897 3.937245 3.411518 1.090923 2.162638 3.486407 5.258323 4.187553 4.710824 3.847499 3.330307 3.857193 5.029579 6.031926 0.000000 4.887172 7.468243 9.488466 8.999335 5.662484 7.131655 8.053773 2.540422 9.014358 6.543410 7.128251 2.520939 9.834644 8.057957 10.810974 10.376952 8.423343 8.268493 3.279972 1.025567 6.508019 6.802120 5.003263 4.519972 7.500354 2.060189 3.750371 3.327800 2.093468 7.164277 7.579832 4.825223 4.871633 4.751815 7.010815 8.477457 7.162381 4.837829 0.000000 3.880922 2.250466 3.064401 4.484677 4.290453 7.033501 3.539702 6.689822 2.806582 1.012686 3.085444 5.960241 4.172961 1.886845 4.167398 6.148442 4.721461 3.961964 4.637995 5.828731 5.722451 4.825697 5.392137 5.037503 3.988440 5.691368 3.775614 4.075811 5.217198 5.914975 5.621772 6.372180 4.739147 6.040007 3.384580 4.829220 7.707588 3.316223 6.737024 0.000000 3.598376 3.636959 2.349510 2.589597 6.132127 9.186960 5.281794 8.453381 3.416312 3.429882 3.611958 6.390427 2.700886 1.047740 3.493326 4.059433 3.617561 1.616154 6.281538 7.060321 8.012738 6.908954 7.645940 6.939408 6.186741 7.279891 5.032561 4.823302 6.004114 8.345232 7.497661 8.600886 7.111835 7.780464 5.816998 7.003092 9.935808 4.519669 7.941836 2.581293 0.000000 6.014935 6.438234 4.655923 2.288047 8.836691 11.920997 7.899639 11.484821 5.855115 7.124677 5.643859 9.026658 3.164599 4.929833 5.364330 0.991912 3.482911 2.935207 9.230971 10.002642 11.064852 9.690328 10.885914 9.809014 9.195100 10.280662 7.879546 7.614005 8.812339 11.590668 9.880993 11.841704 10.643263 10.332004 9.226318 9.918857 12.796353 7.202975 10.874325 6.547764 4.221339 0.000000 3.877069 2.906856 3.726642 2.290449 4.563018 7.587806 4.173866 7.693730 3.460031 4.016800 1.497820 6.806576 2.915621 3.684156 5.240640 3.531242 1.050553 3.207294 5.372463 6.811066 6.867383 5.474869 6.791466 5.631765 5.324822 6.633209 4.225583 4.606639 6.049026 7.534327 5.605774 7.747278 6.781073 6.074397 5.567928 6.168788 8.473284 3.281257 7.807682 4.031490 3.527838 4.397136 0.000000 C9H14ClN2O14P3 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 0 488.47558299999986 AuxInfo=1/0/N:23,27,25,28,21,22,24,29,26,1,20,19,6,12,8,16,17,18,10,11,14,15,7,5,13,9,4,2,3/E:(16,17)/CRV:2.3,4.3,8.3,9.3,14.1,15.1,18.1,20.1,22.1,27.4,28.4,29.4/rA:43ClP4P4P4OOOO1OOO1O1OOO1OOO1NNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2;;s2s3;s2;s2;;s3s4;s3;s3;s4;s4;s4;;;s6;s5s21;s21;s5s19s23;s7s22;s8s19s20;s19;s1s27;s12s20s28;s21;s22;s23;s23;s24;s25;s25;s6;s27;s20;s10;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1811061 0.0915189 0.0688661 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= 23871 NPrTT= 118988 LenC2= 18458 LenP2D= 53145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 1.93D-03 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 327 327 327 327 327 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2994.49483420136 -2992.87282138654 1.622012814822 -2994.65913549764 -1.786314111109 -2995.51660534675 -0.857469849104 -2995.70305010285 -0.186444756105 -2995.76130749495 -0.058257392100 -2995.77683396531 -0.015526470354 -2995.78039270359 -0.003558738284 -2995.78099924896 -0.000606545364 -2995.78107069035 -0.000071441397 -2995.78107978384 -0.000009093482 -2995.78127945796 -0.000199674121 -2995.78127904456 0.000000413394 -2995.78127917428 -0.000000129723 -2995.78128299396 -0.000003819679 -2995.78128328822 -0.000000294256 -2995.78128330339 -0.000000015167 -2995.78128330392 -0.000000000530 -2995.78128330420 -0.000000000280 -2995.78128330425 -0.000000000055 -2995.78128330 20 2.984871483327e+03 -1.518320065431e+04 5.148444739908e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 390904 IEndB= 390904 NGot= 939524096 MDV= 939272683 LenX= 939272683 LenY= 939149742 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523312 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= 650000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 4.70D+02 1.19D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 2.62D+02 2.70D+00. 129 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.04D+00 1.38D-01. 129 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 1.58D-03 4.00D-03. 123 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 7.53D-07 4.72D-05. 23 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 6.13D-11 7.93D-07. 3 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 2.48D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 665 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.669 30.929 253.028 -1.711 -2.111 168.216 499.164 57.775 496.383 -14.074 -24.709 355.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8096.800S 2017-07-16T16:51:47.000+02:00 -100.72054 -76.59291 -76.58436 -76.58203 -18.85461 -18.85386 -18.85188 -18.84991 -18.84158 -18.83983 -18.82412 -18.81855 -18.81213 -18.80679 -18.80429 -18.80254 -18.77317 -18.76272 -14.09821 -14.07318 -10.07060 -10.03847 -10.03653 -10.01074 -10.00774 -10.00185 -9.98832 -9.98414 -9.94499 -9.19911 -7.02556 -7.01081 -7.01039 -6.55953 -6.55198 -6.54929 -4.77641 -4.77598 -4.77523 -4.76904 -4.76799 -4.76769 -4.76594 -4.76542 -4.76530 -1.05648 -1.04133 -1.02025 -1.01599 -1.00091 -0.98880 -0.98558 -0.97670 -0.97516 -0.96926 -0.96468 -0.94524 -0.94209 -0.92997 -0.92077 -0.87344 -0.81308 -0.76620 -0.75318 -0.71805 -0.68844 -0.66296 -0.65127 -0.63767 -0.62290 -0.60613 -0.58801 -0.57789 -0.55444 -0.54642 -0.53743 -0.53387 -0.53104 -0.51835 -0.49920 -0.49123 -0.48643 -0.47974 -0.47534 -0.45779 -0.45476 -0.45050 -0.44389 -0.43996 -0.43073 -0.42227 -0.42089 -0.41131 -0.40654 -0.39713 -0.39383 -0.39000 -0.38743 -0.37864 -0.37559 -0.37190 -0.36838 -0.36115 -0.35556 -0.34904 -0.34750 -0.34468 -0.33957 -0.33703 -0.33475 -0.33037 -0.32548 -0.32305 -0.31779 -0.30997 -0.30299 -0.30208 -0.30183 -0.29807 -0.29446 -0.29063 -0.28076 -0.26702 -0.26669 -0.26152 -0.25944 -0.23234 -0.22108 -0.14738 -0.10563 -0.09402 -0.08373 -0.06124 -0.05829 -0.04970 -0.03649 -0.03278 -0.02570 -0.00556 0.00254 0.00976 0.01809 0.02238 0.03337 0.03896 0.04028 0.04740 0.05235 0.05858 0.06821 0.06914 0.07063 0.08380 0.09029 0.09109 0.09452 0.11117 0.11514 0.11995 0.12792 0.13843 0.14730 0.15815 0.16272 0.16632 0.17603 0.17867 0.18960 0.19813 0.19935 0.21311 0.21917 0.24033 0.24868 0.25179 0.25541 0.26254 0.27478 0.28304 0.28681 0.29326 0.30520 0.31017 0.32054 0.32509 0.32656 0.33073 0.33653 0.34062 0.34541 0.35074 0.35745 0.36636 0.37010 0.37607 0.37886 0.38861 0.39321 0.40075 0.41121 0.41440 0.41821 0.43108 0.44593 0.44989 0.45381 0.46447 0.47066 0.47850 0.48494 0.48919 0.49396 0.49566 0.51739 0.53128 0.53797 0.54991 0.55311 0.57062 0.58113 0.58443 0.59515 0.59573 0.59980 0.61790 0.62924 0.63174 0.63658 0.64430 0.64826 0.67081 0.67974 0.68273 0.69186 0.70084 0.70302 0.71248 0.72340 0.73570 0.75418 0.75705 0.76035 0.77471 0.77922 0.78180 0.78680 0.78917 0.79916 0.80351 0.81582 0.82254 0.83327 0.83981 0.84805 0.85493 0.85854 0.87616 0.88481 0.89714 0.90360 0.91201 0.91945 0.94396 0.95114 0.95503 0.96099 0.96998 0.97288 0.98153 0.98295 0.99157 0.99635 1.02289 1.03802 1.04066 1.05146 1.07459 1.08671 1.09424 1.10015 1.11950 1.15665 1.16783 1.20052 1.21022 1.22947 1.25750 1.29011 1.30895 1.31714 1.35586 1.36973 1.42189 1.42442 1.46674 1.48153 1.53501 1.58136 1.62905 1.65401 1.68287 1.69481 1.71101 1.77425 1.81746 4.50066 4.53422 4.54929 4.56598 4.58165 4.61560 4.64521 4.67004 4.71766 5.86782 5.89832 5.92574 6.02342 6.08612 6.15107 8.82054 22.26892 22.35756 22.41045 22.46918 22.51490 22.51899 22.57377 22.60770 22.67652 31.42970 31.45902 41.32288 41.34560 41.36780 41.37943 41.41534 41.42030 41.44211 41.46348 41.47776 41.50125 41.51208 41.53222 41.53870 41.54494 166.34624 166.41660 166.50021 217.72530 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 Cl P P P O O O O O O O O O O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H 0.012454 1.496015 1.467930 1.427155 -0.315335 -0.440256 -0.481056 -0.270419 -0.701854 -0.674011 -0.684714 -0.216578 -0.714031 -0.778563 -0.511384 -0.622846 -0.631819 -0.656970 -0.206455 -0.407426 -0.150603 -0.012454 -0.544125 0.071706 -0.355261 0.235810 -0.015193 -0.253819 0.208421 0.234373 0.294448 0.312518 0.237350 0.280230 0.261780 0.258168 0.352782 0.340119 0.367008 0.462103 0.456568 0.419061 0.449172 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 Cl P P P O O O O O O O O O O O O O O N N C C C C C C C C C 0.012454 1.496015 1.467930 1.427155 -0.315335 -0.087474 -0.481056 -0.270419 -0.701854 -0.211908 -0.684714 -0.216578 -0.714031 -0.321995 -0.511384 -0.203785 -0.182646 -0.656970 -0.206455 -0.040417 0.083771 0.281993 0.005743 0.351936 0.164687 0.235810 0.324926 -0.253819 0.208421 0.00000 -1.78626188e+00 -1.73120569e+00 -6.05257404e-01 2.94669311e+02 3.09286547e+01 2.53027734e+02 -1.71078739e+00 -2.11083352e+00 1.68216182e+02 -8.8788 -3.1747 -0.0009 0.0013 0.0016 7.7750 13.9055 18.7800 29.4261 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7761 18.6358 29.4147 35.1336 45.0530 63.4067 64.3035 68.9314 84.9563 98.3455 100.5560 117.4672 129.4227 140.6172 151.2321 155.5647 177.6005 181.8387 193.0300 203.3369 205.9896 219.5461 222.5236 241.9110 262.1935 268.3517 281.1028 286.0572 301.2530 311.0463 312.2913 320.9056 326.5884 337.3711 342.5638 347.6197 354.1974 362.1598 391.3502 404.6772 406.2207 417.3221 419.7306 444.0584 466.4787 511.1517 535.7489 543.9833 568.8473 586.8843 618.3324 654.7515 664.1133 678.0436 689.1420 691.0345 702.1092 710.8290 714.1803 730.7161 750.0231 761.7597 773.1774 775.0027 823.0677 832.8514 841.5763 873.0683 893.0140 925.9833 926.2691 940.6396 947.0425 962.1235 994.6829 998.4096 1016.5554 1029.5362 1037.4418 1061.0630 1063.6452 1069.0620 1100.9409 1103.2720 1114.4545 1150.8192 1152.6483 1183.1144 1195.8757 1239.3396 1242.0913 1255.5115 1266.2424 1285.5988 1302.9112 1312.6817 1317.9750 1322.8990 1326.0488 1357.1569 1366.0930 1370.0036 1385.9800 1391.3900 1447.5090 1460.0260 1602.8351 1637.8430 1657.2568 2567.9251 2652.6698 2984.7454 3017.5160 3031.9382 3036.4338 3066.3436 3114.9921 3122.6488 3192.8633 3247.9274 3521.4045 3570.2454 3591.6876 11.0071 13.6105 12.8469 9.8866 9.1140 11.3380 9.4034 10.0209 10.6272 10.8160 5.0406 8.5076 7.5999 9.6649 5.5308 6.2041 7.0736 8.2650 8.4896 5.8757 7.1011 8.7044 4.2858 6.1370 7.2788 6.1691 10.5871 4.9857 2.5489 5.4085 2.2475 5.5368 9.5273 2.1144 7.8084 7.3607 9.8449 8.6315 8.4620 7.6048 6.4937 4.1478 8.5679 10.0638 3.3031 3.2166 15.2352 3.6517 7.9496 6.1221 5.4871 1.8059 6.9637 4.0641 7.5792 2.3688 4.4154 10.7387 5.1119 9.6331 8.1597 10.5862 2.8933 5.5798 3.8795 5.0153 3.8111 3.1045 1.3285 1.2683 2.9656 5.1002 1.3681 2.5067 3.3023 2.2406 4.2668 4.0979 3.7444 2.0686 1.7457 2.9712 4.8476 2.6654 5.4245 1.3051 1.5848 3.8652 1.3824 1.2830 1.1374 1.6217 1.4926 1.5202 1.1257 1.5458 1.1528 1.9242 1.2732 1.5938 1.6133 1.3205 2.3469 1.8356 1.0873 1.0944 6.1718 12.0256 6.1962 1.0770 1.0748 1.0852 1.0854 1.0594 1.0659 1.0868 1.1079 1.1010 1.0947 1.0651 1.0770 1.0663 1.0667 0.0011 0.0028 0.0065 0.0072 0.0109 0.0269 0.0229 0.0281 0.0452 0.0616 0.0300 0.0692 0.0750 0.1126 0.0745 0.0885 0.1315 0.1610 0.1864 0.1431 0.1775 0.2472 0.1250 0.2116 0.2948 0.2617 0.4929 0.2404 0.1363 0.3083 0.1291 0.3359 0.5987 0.1418 0.5399 0.5241 0.7277 0.6670 0.7636 0.7338 0.6313 0.4256 0.8893 1.1692 0.4235 0.4952 2.5764 0.6367 1.5156 1.2424 1.2360 0.4561 1.8096 1.1009 2.1207 0.6665 1.2824 3.1969 1.5362 3.0305 2.7044 3.6193 1.0191 1.9746 1.5484 2.0497 1.5903 1.3943 0.6242 0.6407 1.4991 2.6588 0.7229 1.3671 1.9250 1.3159 2.5979 2.5591 2.3744 1.3722 1.1637 2.0007 3.4618 1.9115 3.9695 1.0183 1.2406 3.1877 1.1649 1.1611 1.0339 1.5061 1.4101 1.4803 1.1259 1.5694 1.1799 1.9840 1.3190 1.7296 1.7739 1.4602 2.6562 2.0938 1.3423 1.3745 9.3420 19.0065 10.0266 4.1846 4.4561 5.6961 5.8227 5.7381 5.7902 6.0205 6.3336 6.3251 6.5754 6.6199 7.8689 8.0080 8.1073 1.2419 0.2243 0.6405 1.0550 0.3445 1.4200 1.4621 0.2545 0.2767 0.1787 1.7411 2.4302 7.9124 4.9311 11.4818 2.6071 1.2149 3.7701 1.5282 10.3818 14.6716 5.8398 15.2714 12.4970 8.8315 3.4494 9.5648 1.6694 60.9967 13.8164 97.0441 13.9264 21.2215 85.3079 96.2390 4.4610 8.0639 61.3505 108.9800 7.8618 5.5959 16.2526 42.8028 3.4955 6.6467 28.2935 65.8425 10.1706 13.5525 7.6705 3.7687 67.2647 23.0339 88.6498 368.2611 28.0902 43.8317 0.9629 2.2570 120.6121 4.4832 172.3412 208.1276 174.4156 11.6845 222.7933 26.4887 30.9623 363.8563 226.3672 80.2913 171.9658 56.9426 13.7734 84.3460 66.2151 68.7838 122.5587 133.5812 7.6770 196.4247 133.0447 250.4310 38.8706 23.4227 181.5285 20.9771 13.4442 28.4392 2.4755 1.4815 122.6042 109.0255 28.1234 114.1791 43.5130 274.5884 41.3535 4.4053 27.0847 2.9506 2.6741 34.3232 40.7464 10.5149 20.3956 85.6900 284.8055 685.6729 891.4247 1495.5510 37.8044 9.6502 13.7091 20.8834 7.1736 4.3124 6.7341 62.9518 249.8434 71.4262 13.3021 164.0092 17 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.05 -0.03 0.03 -0.03 -0.01 0.08 -0.13 0.09 -0.04 0.06 -0.09 0.01 0.00 -0.07 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