Gaussian 09 GINC-KIMIK2032 CBGUSER 000212012 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 291.0872999999998 0 1 AuxInfo=1/0/N:6,7,8,17,11,19,14,12,16,9,15,10,5,20,18,13,4,2,1,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38ClClOCC3CCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s9;s5;s10;s3s10;s11s13;s12;s15;s15;s1s16;s17;s2s18s19;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s12;s12;s14;s16;s17;s3;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5625.inp" -scrdir="/scratch/" chk=000212012.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000212012 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 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 17 17 18 19 19 18 20 13 37 5 6 7 8 9 11 21 22 23 24 25 26 27 28 29 10 30 12 13 14 31 15 32 33 14 34 16 17 18 35 19 36 20 20 38 1.7176 1.7152 1.3819 0.9876 1.5311 1.5416 1.541 1.5426 1.4084 1.3998 1.0944 1.0954 1.0951 1.0948 1.0957 1.0951 1.095 1.0947 1.0952 1.3954 1.0919 1.5026 1.4123 1.3993 1.0904 1.5055 1.1099 1.1171 1.3967 1.0852 1.4017 1.4071 1.3973 1.0895 1.3939 1.0944 1.3976 1.3998 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 5 6 6 7 4 4 9 4 4 4 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 5 5 10 9 9 12 5 5 14 10 10 10 15 15 32 3 3 10 11 11 13 12 12 16 15 15 18 15 15 19 1 1 16 17 17 20 2 2 18 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 37 6 7 8 7 8 8 9 11 11 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 10 30 30 12 13 13 14 31 31 15 32 33 32 33 33 10 14 14 13 34 34 16 17 17 18 35 35 19 36 36 16 20 20 20 38 38 18 19 19 111.5562 107.831 112.065 109.8215 109.1248 109.9892 108.0033 119.125 122.1074 118.7423 111.41 111.2874 111.753 107.612 107.4391 107.1075 111.9631 110.9553 111.4997 106.8424 108.136 107.2026 111.2233 112.0623 111.17 106.9893 107.5642 107.599 121.7712 119.4148 118.8136 121.6291 117.7126 120.6581 121.0991 120.619 118.2812 111.0404 110.2965 109.5966 111.3503 109.3886 104.9848 115.9121 122.174 121.9133 118.7564 120.24 121.0029 120.4947 119.6233 119.8818 119.2455 120.8332 119.9212 120.621 119.079 120.2986 119.3659 119.9014 120.7326 119.335 120.6673 119.9977 120.1647 119.6515 120.1838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 11 11 4 4 9 9 5 5 30 30 9 9 9 13 13 13 9 9 12 12 5 5 31 31 10 10 32 32 33 33 3 3 10 10 12 12 17 17 12 12 16 16 15 15 35 35 15 15 36 36 1 1 16 16 17 17 38 38 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 14 9 11 9 11 9 11 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10 30 10 30 14 31 14 31 12 13 12 13 15 32 33 15 32 33 3 14 3 14 13 34 13 34 16 17 16 17 16 17 11 34 11 34 18 35 18 35 19 36 19 36 1 20 1 20 20 38 20 38 2 19 2 19 2 18 2 18 -176.4035 3.8886 -73.6557 104.4928 166.229 -15.6225 46.1889 -135.6626 -179.9062 -59.8025 59.8924 -57.9543 62.1494 -178.1557 60.3552 -179.5411 -59.8462 62.6134 -178.1128 -58.691 -56.7451 62.5287 -178.0495 -176.2917 -57.0179 62.4039 175.9658 -64.3242 56.1274 -65.5135 54.1964 174.6481 53.4852 173.1952 -66.3531 178.9505 -0.8282 0.7392 -179.0395 -178.6494 1.055 -0.4941 179.2103 179.4261 -0.7718 -0.794 179.0082 86.5486 -37.3806 -152.4869 -93.2478 142.823 27.7168 -179.1305 0.5782 0.6737 -179.6176 0.3083 179.9962 -179.4028 0.285 -109.7644 70.4013 13.5621 -166.2722 129.1486 -50.6857 179.337 -0.3484 -0.3534 179.9612 -179.6854 0.4075 0.1484 -179.7586 179.7216 -0.7129 -0.1138 179.4518 179.9689 -0.0527 -0.1232 179.8552 -0.0188 179.9563 -179.5791 0.3961 -0.0778 179.8981 179.9439 -0.0801 -179.9085 0.1154 0.1161 -179.8599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 228 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 38 38 38 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= 13530 NPrTT= 66902 LenC2= 11605 LenP2D= 36446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.13D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00212 0.00233 0.00250 0.00551 0.00741 0.01483 0.01522 0.01613 0.01909 0.01990 0.02031 0.02044 0.02073 0.02093 0.02098 0.02106 0.02111 0.02113 0.02118 0.02121 0.02123 0.02137 0.02143 0.02384 0.04789 0.05043 0.05267 0.05287 0.05361 0.05390 0.05501 0.05515 0.05584 0.06053 0.06556 0.10089 0.13351 0.14045 0.14645 0.15404 0.15850 0.15968 0.15981 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16011 0.16030 0.16048 0.16109 0.16246 0.16429 0.18390 0.21874 0.22415 0.23056 0.23646 0.24516 0.24668 0.24982 0.24989 0.25048 0.25215 0.25870 0.26809 0.27412 0.28487 0.28643 0.29341 0.31206 0.31877 0.32019 0.32607 0.32696 0.33985 0.34171 0.34194 0.34230 0.34253 0.34275 0.34297 0.34310 0.34343 0.34372 0.34638 0.34702 0.34814 0.34974 0.35038 0.35493 0.41336 0.41763 0.41879 0.41961 0.44745 0.44911 0.45538 0.45785 0.45869 0.46000 0.46360 0.48338 0.49977 0.50390 RFO step: Lambda=-4.29514027D-09. 1 2 0.00031948 0.00000003 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.43026 3.42650 2.67552 1.86886 2.92434 2.94576 2.92968 2.94561 2.68596 2.67700 2.09083 2.08889 2.08752 2.08957 2.08887 2.08991 2.09080 2.08757 2.08900 2.66764 2.07411 2.88714 2.68227 2.66945 2.06634 2.88945 2.08852 2.08798 2.66545 2.07563 2.67404 2.68337 2.66648 2.06918 2.66247 2.06873 2.66180 2.66781 2.06763 1.92874 1.90789 1.95952 1.91241 1.88905 1.90620 1.88801 2.09409 2.14478 2.04432 1.92502 1.93468 1.94853 1.89057 1.88299 1.88002 1.95000 1.91106 1.95126 1.87727 1.89329 1.87810 1.92297 1.94955 1.93497 1.88148 1.89038 1.88246 2.15008 2.08441 2.04870 2.11642 2.05550 2.11126 2.11562 2.10019 2.06738 1.97831 1.90184 1.89494 1.90700 1.90298 1.87608 2.04263 2.13400 2.10655 2.09425 2.09082 2.09811 2.10455 2.10835 2.07028 2.10498 2.10288 2.07532 2.10781 2.08144 2.09393 2.06759 2.11560 2.09999 2.09552 2.10845 2.07921 2.12135 2.07406 2.08777 -3.05557 0.08956 -1.06178 2.07931 3.12488 -0.01722 1.02660 -2.11550 3.11627 -1.07311 1.02297 -1.02768 1.06612 -3.12099 1.02407 3.11788 -1.06923 1.06336 3.14121 -1.06230 -1.04407 1.03379 3.11346 -3.10746 -1.02960 1.05007 -3.13243 -1.04172 1.05834 -1.04301 1.04770 -3.13543 1.00940 3.10011 -1.08302 3.13769 -0.00461 -0.00342 3.13747 -3.13517 0.00539 0.00593 -3.13670 3.13867 -0.00488 -0.00222 3.13740 1.49245 -0.63497 -2.67338 -1.64711 2.50865 0.47024 -3.12718 0.01093 0.01246 -3.13262 -0.00006 3.13877 -3.14064 -0.00181 -1.97685 1.16380 0.14769 -2.99485 2.19351 -0.94903 3.12926 -0.00956 -0.00867 3.13570 3.13627 -0.00848 -0.00440 3.13403 -3.13912 0.00768 0.00155 -3.13484 -3.14028 0.00376 0.00442 -3.13472 0.00197 -3.13790 3.13832 -0.00155 -0.00046 -3.13926 3.13862 -0.00018 -3.14153 -0.00266 -0.00163 3.13724 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 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-0.00026 -0.00027 -0.00033 -0.00025 0.00002 -0.00001 0.00001 -0.00003 0.00005 0.00003 0.00006 0.00004 0.00002 0.00001 0.00007 0.00006 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 3.43028 3.42652 2.67551 1.86885 2.92437 2.94577 2.92967 2.94558 2.68597 2.67698 2.09082 2.08889 2.08752 2.08956 2.08887 2.08991 2.09079 2.08757 2.08901 2.66764 2.07411 2.88711 2.68226 2.66946 2.06634 2.88944 2.08853 2.08799 2.66544 2.07561 2.67406 2.68335 2.66649 2.06916 2.66248 2.06874 2.66176 2.66782 2.06762 1.92877 1.90786 1.95958 1.91243 1.88901 1.90620 1.88800 2.09407 2.14479 2.04432 1.92502 1.93466 1.94852 1.89058 1.88300 1.88002 1.95002 1.91107 1.95127 1.87727 1.89329 1.87807 1.92301 1.94958 1.93497 1.88148 1.89036 1.88243 2.15007 2.08438 2.04873 2.11643 2.05549 2.11127 2.11562 2.10017 2.06740 1.97829 1.90186 1.89495 1.90704 1.90299 1.87600 2.04260 2.13399 2.10658 2.09423 2.09084 2.09811 2.10455 2.10832 2.07032 2.10492 2.10289 2.07538 2.10783 2.08140 2.09395 2.06755 2.11561 2.10002 2.09547 2.10844 2.07927 2.12136 2.07402 2.08780 -3.05563 0.08954 -1.06183 2.07909 3.12487 -0.01740 1.02655 -2.11572 3.11630 -1.07308 1.02298 -1.02764 1.06617 -3.12096 1.02408 3.11789 -1.06924 1.06327 3.14114 -1.06240 -1.04412 1.03375 3.11340 -3.10748 -1.02962 1.05003 -3.13250 -1.04176 1.05827 -1.04311 1.04763 -3.13552 1.00924 3.09998 -1.08317 3.13764 -0.00463 -0.00332 3.13760 -3.13511 0.00544 0.00583 -3.13681 3.13865 -0.00493 -0.00229 3.13732 1.49217 -0.63531 -2.67365 -1.64738 2.50832 0.46999 -3.12715 0.01092 0.01247 -3.13264 -0.00001 3.13880 -3.14058 -0.00177 -1.97683 1.16380 0.14776 -2.99479 2.19351 -0.94904 3.12923 -0.00957 -0.00866 3.13572 3.13626 -0.00848 -0.00439 3.13405 -3.13910 0.00766 0.00156 -3.13487 -3.14029 0.00375 0.00440 -3.13475 0.00196 -3.13791 3.13834 -0.00153 -0.00046 -3.13925 3.13862 -0.00017 -3.14152 -0.00265 -0.00163 3.13724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001212 0.000319 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.749555e-09 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 1 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 17 17 18 19 19 18 20 13 37 5 6 7 8 9 11 21 22 23 24 25 26 27 28 29 10 30 12 13 14 31 15 32 33 14 34 16 17 18 35 19 36 20 20 38 1.8152 1.8132 1.4158 0.989 1.5475 1.5588 1.5503 1.5588 1.4213 1.4166 1.1064 1.1054 1.1047 1.1058 1.1054 1.1059 1.1064 1.1047 1.1055 1.4117 1.0976 1.5278 1.4194 1.4126 1.0935 1.529 1.1052 1.1049 1.4105 1.0984 1.415 1.42 1.411 1.095 1.4089 1.0947 1.4086 1.4117 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 13 5 5 5 6 6 7 4 4 9 4 4 4 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 5 5 10 9 9 12 5 5 14 10 10 10 15 15 32 3 3 10 11 11 13 12 12 16 15 15 18 15 15 19 1 1 16 17 17 20 2 2 18 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 37 6 7 8 7 8 8 9 11 11 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 10 30 30 12 13 13 14 31 31 15 32 33 32 33 33 10 14 14 13 34 34 16 17 17 18 35 35 19 36 36 16 20 20 20 38 38 18 19 19 110.5088 109.314 112.2724 109.573 108.2348 109.2174 108.1748 119.9826 122.8866 117.1307 110.2955 110.8491 111.6427 108.3217 107.8873 107.7172 111.727 109.4958 111.7991 107.5597 108.4777 107.6071 110.1783 111.701 110.8658 107.8011 108.3108 107.857 123.1903 119.4277 117.382 121.262 117.7716 120.9663 121.2158 120.3321 118.452 113.3486 108.9674 108.5719 109.2633 109.0326 107.4915 117.034 122.2691 120.6966 119.9918 119.7953 120.2128 120.5821 120.7996 118.6183 120.6065 120.4862 118.9071 120.7687 119.2575 119.9731 118.464 121.2152 120.3206 120.0647 120.8052 119.1301 121.5445 118.8346 119.6206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 37 37 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 11 11 4 4 9 9 5 5 30 30 9 9 9 13 13 13 9 9 12 12 5 5 31 31 10 10 32 32 33 33 3 3 10 10 12 12 17 17 12 12 16 16 15 15 35 35 15 15 36 36 1 1 16 16 17 17 38 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 14 9 11 9 11 9 11 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10 30 10 30 14 31 14 31 12 13 12 13 15 32 33 15 32 33 3 14 3 14 13 34 13 34 16 17 16 17 16 17 11 34 11 34 18 35 18 35 19 36 19 36 1 20 1 20 20 38 20 38 2 19 2 19 2 18 2 -175.0712 5.1316 -60.8353 119.1354 179.0426 -0.9867 58.8201 -121.2092 178.5493 -61.4845 58.6118 -58.8819 61.0842 -178.8195 58.675 178.6411 -61.2626 60.9259 179.9781 -60.8654 -59.8207 59.2315 178.388 -178.0442 -58.992 60.1645 -179.4748 -59.6862 60.6382 -59.7601 60.0285 -179.6471 57.8346 177.6232 -62.0524 179.7766 -0.2639 -0.1957 179.7637 -179.6319 0.3089 0.3396 -179.7196 179.8327 -0.2799 -0.1275 179.7599 85.5113 -36.3812 -153.1736 -94.3725 143.735 26.9426 -179.174 0.6265 0.7137 -179.4858 -0.0036 179.8383 -179.9455 -0.1036 -113.2654 66.6806 8.4618 -171.5922 125.6787 -54.3754 179.2934 -0.5479 -0.4965 179.6623 179.695 -0.486 -0.2521 179.5669 -179.8583 0.44 0.0888 -179.6129 -179.9248 0.2154 0.2534 -179.6064 0.1128 -179.7885 179.8123 -0.0889 -0.0264 -179.8661 179.8295 -0.0103 -179.9965 -0.1523 -0.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.0872999999998 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5.128575 3.888836 5.426000 6.441011 5.410282 2.562314 1.527808 4.369017 0.000000 7.391002 7.535615 1.415823 4.398820 2.851875 5.112791 5.214360 5.125396 2.423775 1.419394 2.444778 2.565244 0.000000 8.421821 8.490976 2.475164 3.901528 2.465046 4.808515 4.325849 4.828377 2.797464 2.459314 1.412611 3.863130 1.410493 0.000000 4.110556 4.655553 3.571929 5.779462 4.653629 5.682396 7.111308 6.258719 3.373099 2.554175 5.172004 1.529031 3.451921 4.690153 0.000000 2.779846 4.130123 4.971185 6.162485 5.322027 5.788588 7.600585 6.494134 4.010904 3.598543 6.105587 2.557710 4.712437 5.859439 1.415041 0.000000 4.628617 4.103182 3.378957 6.462943 5.233889 6.323764 7.628030 7.194837 4.177191 3.207739 5.448804 2.564711 3.591074 4.751252 1.419980 2.437932 0.000000 1.815213 2.818546 5.930892 7.116641 6.363017 6.499862 8.500312 7.578431 5.165119 4.793905 7.105223 3.857604 5.770326 6.856543 2.454905 1.411042 2.813777 0.000000 4.124463 2.783870 4.677703 7.380244 6.291136 6.983349 8.526853 8.188121 5.296660 4.508822 6.550992 3.862420 4.898247 5.938599 2.459337 2.818689 1.408918 2.437778 0.000000 2.815891 1.813227 5.815773 7.677349 6.794753 7.064977 8.932117 8.361638 5.719132 5.169254 7.305284 4.371622 5.852359 6.895435 2.842596 2.445786 2.443562 1.408564 1.411745 0.000000 7.795318 9.117994 7.556688 2.202405 3.501988 1.106421 2.749449 2.772267 4.116004 5.471182 4.574557 6.433632 6.187294 5.819264 6.678008 6.651191 7.362666 7.300387 7.956631 7.928629 0.000000 7.261649 7.985773 6.366325 2.208704 2.798415 1.105393 2.775795 3.514463 3.442540 4.567454 3.596198 5.637156 5.070601 4.672514 5.709128 5.903348 6.109946 6.458476 6.651009 6.814785 1.793037 0.000000 6.164887 7.566352 6.295620 2.218204 2.786739 1.104669 3.500689 2.813270 2.804990 4.066988 4.068569 4.812786 5.018124 5.023826 4.946376 4.865666 5.720048 5.567766 6.330655 6.263410 1.787530 1.784766 0.000000 9.553935 10.100300 6.531215 2.212549 2.856437 2.776329 1.105751 3.503055 4.212367 5.234317 2.859707 6.662261 5.202324 4.190879 7.181021 7.739489 7.499648 8.522111 8.307277 8.788675 3.103372 2.574184 3.806473 0.000000 9.897434 10.956282 7.664864 2.183854 3.521317 2.737338 1.105383 2.734081 4.735153 5.996697 4.012987 7.297415 6.265488 5.425419 7.916661 8.261360 8.498866 9.112415 9.330368 9.617369 2.502212 3.105993 3.755993 1.783838 0.000000 10.168580 11.048160 6.541058 2.213593 2.857134 3.504625 1.105933 2.779102 4.204488 5.229074 2.872530 6.651277 5.207457 4.202599 7.510116 8.124429 8.032697 9.128910 9.048926 9.557361 3.770640 3.806995 4.385279 1.794694 1.784526 0.000000 8.844234 10.575231 7.573834 2.200820 3.504073 2.779399 2.737709 1.106402 4.111367 5.471271 4.584273 6.427560 6.197715 5.831801 7.184457 7.286425 8.131313 8.289179 9.042269 9.115442 2.550182 3.792559 3.157529 3.758999 2.486989 3.092488 0.000000 7.466775 9.311840 6.333445 2.218892 2.801283 2.804039 3.500099 1.104696 2.803191 4.076462 4.098728 4.807905 5.047674 5.058940 5.630131 5.719010 6.711361 6.838121 7.688417 7.746239 3.130261 3.829951 2.623817 4.384109 3.748171 3.813721 1.786558 0.000000 9.059518 10.605935 6.386997 2.208894 2.796680 3.514776 2.782964 1.105451 3.409736 4.544677 3.623003 5.594614 5.079603 4.698620 6.652115 7.040988 7.576845 8.225196 8.689159 8.981911 3.792418 4.379579 3.832669 3.813352 3.113961 2.586220 1.792947 1.786425 0.000000 5.744363 7.217008 4.565289 2.760857 2.181252 2.948881 4.273779 2.916602 1.097574 2.150032 3.421720 2.729502 3.408847 3.894884 3.370209 3.615966 4.423769 4.778253 5.416747 5.567999 3.838606 3.511265 2.325546 4.717948 4.914287 4.703553 3.823402 2.291084 3.450811 0.000000 9.437917 9.738204 4.630726 2.831515 2.183337 3.929848 2.520107 3.954200 3.424481 3.934383 1.093460 5.462176 3.424605 2.159380 6.232829 7.143400 6.435232 8.091359 7.475209 8.244122 4.694515 3.790914 4.591892 2.281653 3.602256 2.306229 4.706045 4.624254 3.833327 4.343507 0.000000 5.206554 6.637418 3.810352 5.126800 4.107732 5.424324 6.542404 5.099514 2.716633 2.157150 4.838096 1.105195 3.387567 4.561536 2.162037 2.624700 3.458635 4.032117 4.618384 4.849366 6.329971 5.833953 4.708673 6.927564 7.296060 6.749823 6.062716 4.329097 5.287965 2.505957 5.913632 0.000000 6.026588 6.626046 2.429364 5.960356 4.612632 6.409364 7.174733 6.209108 3.410697 2.151819 4.837739 1.104913 2.667930 4.056581 2.158854 3.296615 2.817850 4.498383 4.159585 4.847736 7.432117 6.592632 5.865096 7.378781 8.090008 7.254359 7.265622 5.653145 6.236788 3.724206 5.904880 1.782233 0.000000 9.332928 9.122534 2.730414 4.780767 3.454824 5.716851 4.932840 5.742654 3.895831 3.454238 2.178040 4.744438 2.180624 1.098375 5.520575 6.768093 5.375946 7.701362 6.512885 7.595564 6.689762 5.477761 6.026738 4.661989 6.035016 4.679348 6.705963 6.067714 5.516594 4.993258 2.479360 5.512022 4.760363 0.000000 2.876949 4.982715 5.505917 6.006873 5.335199 5.659394 7.519097 6.085175 3.987656 3.813380 6.296660 2.773656 5.101048 6.207059 2.184816 1.094964 3.438391 2.164187 3.913459 3.429022 6.424805 5.970594 4.659214 7.805761 8.094060 8.028504 6.817012 5.188993 6.638274 3.343936 7.330947 2.381972 3.576485 7.191543 0.000000 5.723285 4.957385 2.540516 6.529535 5.158281 6.590482 7.552673 7.339981 4.261022 3.104890 5.090045 2.761291 3.041128 4.167342 2.175829 3.429186 1.094724 3.908495 2.173613 3.435326 7.674259 6.320889 6.140323 7.362374 8.506658 7.844238 8.332542 6.977189 7.598288 4.753728 6.030724 3.816615 2.725218 4.622803 4.344820 0.000000 8.585261 8.155221 0.988958 6.260552 4.726184 7.010118 6.846965 7.007554 4.411012 3.253582 3.933825 3.832372 1.990906 2.531177 4.521666 5.927557 4.174188 6.828678 5.377662 6.602591 8.085002 6.836053 6.964294 6.692968 7.940924 6.686653 8.081022 6.979014 6.819195 5.361770 4.632609 4.768256 3.369063 2.363287 6.487762 3.215925 0.000000 4.982352 2.888983 5.018330 8.079714 6.953977 7.685561 9.107793 9.006285 6.089478 5.250980 7.038548 4.745185 5.393682 6.329657 3.454234 3.912772 2.182001 3.424321 1.094144 2.166571 8.665327 7.228802 7.127161 8.774610 9.939889 9.618611 9.864377 8.587817 9.486997 6.325799 7.888092 5.592419 4.914854 6.749671 5.007454 2.516184 5.561420 0.000000 0.4289266 0.1331074 0.1152576 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= 234 235 236 237 237 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 66902 LenC2= 11505 LenP2D= 36007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.45D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 232 232 235 235 236 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1652.34036664891 -1652.42877542662 -0.088408777718 -1652.71166251298 -0.282887086355 -1652.73023208839 -0.018569575410 -1652.77765091199 -0.047418823600 -1652.77943707566 -0.001786163674 -1652.77960548168 -0.000168406021 -1652.77968282896 -0.000077347275 -1652.77967760952 0.000005219443 -1652.77967705349 0.000000556024 -1652.77967819570 -0.000001142208 -1652.77967827742 -0.000000081723 -1652.77967831777 -0.000000040351 -1652.77967831879 -0.000000001013 -1652.77967831889 -0.000000000098 -1652.77967831891 -0.000000000023 -1652.77967831891 -0.000000000002 -1652.77967832 17 1.647487290390e+03 -7.345513954575e+03 2.317787301993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49634865e+00 1.05566701e+00 -8.71139401e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017766850 -0.044433761 -0.006523472 -0.036469128 -0.009606707 0.031574242 -0.013731844 0.021754482 -0.002686936 0.003688949 -0.000282371 -0.000099058 0.005207613 -0.009507568 -0.000440522 -0.001158127 -0.003188218 0.002651883 0.000104628 -0.000268260 0.000557194 0.000270708 -0.001911315 -0.001652506 0.000370054 -0.002010572 0.000487330 0.005115815 0.003145598 -0.001997116 0.007976361 0.003776011 0.005215311 -0.003218842 0.008824266 -0.018472525 0.001733953 -0.006858989 -0.000867193 0.000229914 -0.002067459 0.000231296 0.000531311 0.000454152 -0.007541280 0.002251560 0.002342718 -0.000955024 0.004297782 0.009324132 0.001812177 0.012787833 0.022703802 0.000413222 -0.000264072 0.004414051 0.003205718 0.020640012 0.010818432 -0.014963020 0.005020275 -0.006792274 0.000372882 0.000036553 0.004080709 0.005412014 -0.006168856 -0.000996013 -0.002708058 0.000240318 0.002801029 0.006390217 0.001653253 -0.006428646 0.000270050 0.002800959 0.004738654 -0.004708490 0.004244873 -0.005730310 0.002367780 -0.005348988 -0.002506929 -0.002016791 0.002495846 0.004465150 -0.004523464 -0.001806875 -0.001148296 -0.001898326 0.002075084 -0.000236360 0.000133999 0.000028400 -0.001594002 0.004652141 0.002014999 -0.005100325 0.004796625 0.001894515 0.007772533 0.002978660 0.000503924 -0.002103859 -0.002529467 -0.000623927 -0.000068960 -0.000674383 0.000012272 0.000613321 -0.000192137 -0.001670255 0.000812153 0.001927027 0.044433761 0.008634230 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1652.79547089742 -1652.79549145735 -0.000020559923 -1652.79549143758 0.000000019768 -1652.79549154121 -0.000000103634 -1652.79549155424 -0.000000013031 -1652.79549155491 -0.000000000665 -1652.79549155502 -0.000000000116 -1652.79549155503 -0.000000000001 -1652.79549156 8 1.646369139643e+03 -7.272427632907e+03 2.281858414351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.706841 -100.706203 -18.801982 -9.976057 -9.974437 -9.970509 -9.930383 -9.925290 -9.923880 -9.922032 -9.920114 -9.914347 -9.913562 -9.911154 -9.910919 -9.908268 -9.905918 -9.885093 -9.884041 -9.882569 -9.185787 -9.185138 -7.011834 -7.011204 -6.997777 -6.997199 -6.997109 -6.996556 -0.976896 -0.829284 -0.788904 -0.776064 -0.768353 -0.741643 -0.714357 -0.683414 -0.672142 -0.664944 -0.624494 -0.615172 -0.612799 -0.574242 -0.564604 -0.548351 -0.526258 -0.499105 -0.487013 -0.459795 -0.447208 -0.435070 -0.422960 -0.416353 -0.402555 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5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74384 1.22401 0.97476 1.01001 1.09135 0.92289 1.79932 1.78517 1.80289 0.22770 0.22877 0.22740 0.87845 0.69876 0.92426 0.89617 0.63097 0.95946 0.74384 1.22401 0.97472 1.01009 1.09124 0.92109 1.79087 1.80250 1.79403 0.22843 0.22724 0.22817 0.77016 0.92135 0.81057 0.74223 0.93939 0.79742 1.13229 0.85945 0.94470 0.90630 1.17749 0.98137 1.29700 0.43152 0.21189 0.51510 1.17439 0.81395 0.72433 0.52208 0.85587 0.85064 0.85532 0.02719 0.04581 0.01110 1.17441 0.81390 0.75179 0.42283 0.87906 0.90100 0.79671 -0.13842 -0.23278 0.10070 1.17428 0.81426 0.72590 0.70017 0.90608 0.88879 0.90087 0.18989 0.19216 0.20377 1.17426 0.81423 0.72362 0.71580 0.87665 0.91929 0.90699 0.17032 0.23614 0.20934 1.17429 0.81426 0.72602 0.69961 0.91753 0.90666 0.87112 0.21952 0.22221 0.14763 1.17436 0.81386 0.74766 0.57977 0.89319 0.92306 0.80442 0.15489 0.23815 0.23472 1.17435 0.81389 0.74960 0.40782 0.87773 0.90331 0.81360 -0.04244 -0.18842 0.13433 1.17437 0.81399 0.74892 0.58419 0.90764 0.90623 0.80218 0.19242 0.04192 0.24108 1.17419 0.81413 0.71585 0.77091 0.85646 0.95681 0.88870 0.08327 0.29162 0.17123 1.17444 0.81387 0.76829 0.38092 0.86396 0.82024 0.84808 0.05222 -0.00686 0.15997 1.17431 0.81408 0.74175 0.54421 0.88400 0.92763 0.82564 0.07895 0.19353 0.22786 1.17444 0.81397 0.76007 0.37970 0.83529 0.88494 0.84769 0.01897 -0.20694 -0.05439 1.17437 0.81400 0.75051 0.54669 0.84535 0.90881 0.86787 0.14310 0.17759 0.20764 1.17437 0.81402 0.75254 0.56402 0.84856 0.92343 0.84551 0.13092 0.22438 0.10216 1.17446 0.81392 0.74189 0.66986 0.87018 0.77590 0.89866 0.10640 -0.02874 0.03023 1.17439 0.81407 0.75416 0.51727 0.85330 0.88356 0.87753 0.09471 0.04081 0.18933 1.17445 0.81395 0.74058 0.68525 0.80227 0.91949 0.82629 0.09403 0.01716 0.03986 0.51094 0.28144 0.51056 0.26630 0.51322 0.26763 0.51170 0.27272 0.51120 0.27012 0.51158 0.27328 0.51091 0.28002 0.51356 0.27158 0.51068 0.26728 0.51719 0.25156 0.51841 0.23136 0.51320 0.26858 0.50722 0.23847 0.51375 0.27100 0.51170 0.23201 0.51147 0.21341 0.48352 0.15816 0.51114 0.23504 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 Cl Cl O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.026198 -0.017364 -0.457113 0.119322 0.530811 -0.696170 -0.746641 -0.698853 -0.564074 0.356228 -0.412951 -0.723173 0.124866 -0.411972 0.546256 -0.435935 -0.379908 -0.052754 -0.199126 -0.113335 0.207621 0.223138 0.219152 0.215581 0.218678 0.215141 0.209069 0.214860 0.222036 0.231253 0.250224 0.218217 0.254313 0.215254 0.256287 0.275126 0.358313 0.253823 0.00000 1.74639482e+00 1.11198293e+00 -2.02742701e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4389 2.8264 -0.5153 5.2875 -143.6726 -119.9516 -134.0191 -4.7329 5.1223 6.2589 -11.1248 12.5961 -1.4713 -4.7329 5.1223 6.2589 265.4083 159.5116 -57.1662 87.6936 59.6355 -17.1128 49.3471 28.4043 -10.2393 -8.6973 -9316.5683 -2126.7348 -1054.3859 -435.5030 546.5701 -239.6285 140.6084 479.1179 122.6371 -1878.2397 -1702.5930 -595.5430 82.7792 162.0976 -115.2491 0 -1652.7954916 6.713E-9 6.437E-6 -8.2710228,9.3649264,-1.0939036,-3.5188035,3.8082734,4.6533747 C01[X(C17H18Cl2O1)] 1.7463948 1.1119829 -0.2027427 @ 0.000000910 0.000000994 -0.000003034 0.000000969 0.000002566 -0.000000561 0.000007716 -0.000001807 0.000003536 0.000006479 0.000001515 -0.000009618 0.000008092 0.000013915 -0.000002167 0.000001317 -0.000005743 0.000003211 -0.000007267 -0.000008588 0.000003802 -0.000003638 -0.000003846 0.000013304 -0.000011349 -0.000003086 -0.000002760 -0.000011518 0.000000700 -0.000003276 -0.000003235 -0.000010429 0.000001372 0.000006290 0.000000882 0.000016980 0.000004878 -0.000000576 0.000001126 -0.000001633 0.000013850 0.000001305 -0.000003962 0.000010097 0.000012656 0.000004622 -0.000020051 -0.000017526 0.000002155 -0.000003958 -0.000008752 -0.000007390 0.000013800 0.000014591 -0.000009461 0.000008892 0.000016253 0.000004321 -0.000015162 -0.000013514 -0.000002178 0.000001462 -0.000001496 -0.000000033 0.000000095 -0.000002348 0.000000747 0.000000561 -0.000000581 0.000001192 -0.000002054 -0.000003105 0.000001792 0.000000688 -0.000001141 0.000001795 -0.000003061 0.000001290 -0.000000367 0.000002279 -0.000004861 0.000002537 0.000000537 -0.000002262 0.000000343 0.000001050 -0.000002331 0.000002827 0.000001172 0.000004932 -0.000001473 -0.000004164 0.000002247 -0.000000145 0.000005420 -0.000010298 -0.000000074 0.000000041 -0.000004261 -0.000001778 -0.000004359 -0.000000881 0.000000920 0.000006802 0.000002498 0.000004762 0.000000354 -0.000001779 -0.000003020 -0.000000553 0.000000961 0.000003856 -0.000000234 -0.000003513 291.0872999999998 AuxInfo=1/0/N:6,7,8,17,11,19,14,12,16,9,15,10,5,20,18,13,4,2,1,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38ClClOCC3CCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s9;s5;s10;s3s10;s11s13;s12;s15;s15;s1s16;s17;s2s18s19;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s12;s12;s14;s16;s17;s3;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000212012 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H18Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.0872999999998 0 1 AuxInfo=1/0/N:6,7,8,17,11,19,14,12,16,9,15,10,5,20,18,13,4,2,1,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38ClClOCC3CCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s9;s5;s10;s3s10;s11s13;s12;s15;s15;s1s16;s17;s2s18s19;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s12;s12;s14;s16;s17;s3;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6378.inp" -scrdir="/scratch/" chk=000212012-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 000212012 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 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000152 0.000052 0.044158 0.015281 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.626646e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1691.4046114596 252 576 252 81 81 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 38 38 38 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 0 291.0872999999998 AuxInfo=1/0/N:6,7,8,17,11,19,14,12,16,9,15,10,5,20,18,13,4,2,1,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38ClClOCC3CCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s9;s5;s10;s3s10;s11s13;s12;s15;s15;s1s16;s17;s2s18s19;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s12;s12;s14;s16;s17;s3;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.297923 0.000000 7.663164 7.448457 0.000000 8.023897 9.151394 5.813341 0.000000 7.549894 8.380832 4.267025 1.547496 0.000000 7.197582 8.349750 6.468710 1.558827 2.533847 0.000000 9.451105 10.338272 6.601157 1.550321 2.572318 2.519097 0.000000 8.304611 9.906400 6.488351 1.558750 2.537839 2.541497 2.518081 0.000000 6.381116 7.401523 3.701715 2.571643 1.421347 3.099389 3.898996 3.086877 0.000000 6.269474 6.928392 2.417859 3.894234 2.491936 4.414314 5.063306 4.409531 1.411655 0.000000 8.485130 8.869623 3.756397 2.604256 1.416606 3.647601 2.914679 3.666327 2.421444 2.841233 0.000000 5.328674 6.184549 2.849487 5.128575 3.888836 5.425999 6.441010 5.410282 2.562314 1.527808 4.369017 0.000000 7.391002 7.535615 1.415823 4.398820 2.851875 5.112791 5.214360 5.125395 2.423774 1.419393 2.444778 2.565244 0.000000 8.421821 8.490976 2.475164 3.901528 2.465046 4.808514 4.325849 4.828377 2.797464 2.459314 1.412611 3.863130 1.410493 0.000000 4.110556 4.655554 3.571929 5.779462 4.653629 5.682396 7.111307 6.258719 3.373098 2.554175 5.172004 1.529031 3.451921 4.690153 0.000000 2.779846 4.130123 4.971185 6.162485 5.322027 5.788588 7.600585 6.494134 4.010904 3.598543 6.105587 2.557710 4.712437 5.859439 1.415041 0.000000 4.628616 4.103182 3.378957 6.462944 5.233889 6.323764 7.628030 7.194837 4.177191 3.207739 5.448804 2.564711 3.591074 4.751252 1.419980 2.437933 0.000000 1.815214 2.818547 5.930891 7.116641 6.363016 6.499862 8.500311 7.578430 5.165118 4.793905 7.105222 3.857603 5.770326 6.856543 2.454904 1.411041 2.813776 0.000000 4.124462 2.783870 4.677703 7.380244 6.291137 6.983349 8.526853 8.188120 5.296660 4.508822 6.550992 3.862420 4.898248 5.938600 2.459337 2.818689 1.408918 2.437777 0.000000 2.815891 1.813228 5.815772 7.677349 6.794753 7.064977 8.932117 8.361637 5.719133 5.169253 7.305284 4.371622 5.852360 6.895436 2.842596 2.445786 2.443562 1.408564 1.411745 0.000000 7.795319 9.117995 7.556688 2.202404 3.501987 1.106421 2.749449 2.772267 4.116004 5.471182 4.574556 6.433632 6.187293 5.819263 6.678007 6.651190 7.362666 7.300387 7.956631 7.928629 0.000000 7.261650 7.985773 6.366325 2.208704 2.798415 1.105393 2.775795 3.514463 3.442541 4.567454 3.596198 5.637155 5.070601 4.672514 5.709127 5.903348 6.109947 6.458476 6.651009 6.814785 1.793038 0.000000 6.164887 7.566353 6.295620 2.218204 2.786739 1.104669 3.500690 2.813269 2.804991 4.066988 4.068569 4.812786 5.018125 5.023826 4.946376 4.865666 5.720049 5.567766 6.330655 6.263411 1.787530 1.784767 0.000000 9.553935 10.100300 6.531215 2.212548 2.856436 2.776328 1.105751 3.503054 4.212367 5.234318 2.859707 6.662260 5.202325 4.190879 7.181020 7.739489 7.499648 8.522110 8.307277 8.788675 3.103372 2.574184 3.806473 0.000000 9.897434 10.956282 7.664863 2.183853 3.521317 2.737338 1.105383 2.734081 4.735153 5.996697 4.012987 7.297415 6.265488 5.425418 7.916661 8.261359 8.498866 9.112415 9.330368 9.617368 2.502212 3.105993 3.755992 1.783838 0.000000 10.168581 11.048161 6.541058 2.213593 2.857135 3.504625 1.105934 2.779101 4.204488 5.229075 2.872531 6.651277 5.207457 4.202599 7.510116 8.124429 8.032698 9.128910 9.048927 9.557362 3.770640 3.806995 4.385280 1.794695 1.784526 0.000000 8.844235 10.575232 7.573835 2.200821 3.504073 2.779400 2.737709 1.106403 4.111368 5.471272 4.584273 6.427560 6.197715 5.831801 7.184457 7.286425 8.131314 8.289179 9.042269 9.115442 2.550182 3.792560 3.157529 3.758999 2.486989 3.092488 0.000000 7.466775 9.311840 6.333445 2.218892 2.801283 2.804039 3.500099 1.104697 2.803191 4.076462 4.098727 4.807904 5.047674 5.058939 5.630131 5.719009 6.711361 6.838120 7.688417 7.746239 3.130261 3.829952 2.623816 4.384109 3.748171 3.813721 1.786559 0.000000 9.059518 10.605935 6.386997 2.208894 2.796679 3.514776 2.782964 1.105452 3.409736 4.544677 3.623003 5.594613 5.079602 4.698620 6.652114 7.040988 7.576845 8.225196 8.689158 8.981911 3.792417 4.379579 3.832669 3.813352 3.113961 2.586221 1.792948 1.786425 0.000000 5.744363 7.217009 4.565290 2.760856 2.181252 2.948880 4.273779 2.916601 1.097574 2.150033 3.421720 2.729502 3.408847 3.894884 3.370209 3.615967 4.423770 4.778253 5.416748 5.567999 3.838605 3.511265 2.325546 4.717948 4.914286 4.703553 3.823402 2.291083 3.450811 0.000000 9.437918 9.738205 4.630727 2.831515 2.183337 3.929848 2.520107 3.954200 3.424481 3.934383 1.093461 5.462176 3.424605 2.159380 6.232829 7.143400 6.435233 8.091359 7.475209 8.244123 4.694514 3.790914 4.591893 2.281653 3.602256 2.306229 4.706046 4.624254 3.833327 4.343507 0.000000 5.206554 6.637418 3.810352 5.126800 4.107732 5.424324 6.542404 5.099514 2.716632 2.157150 4.838096 1.105195 3.387566 4.561536 2.162037 2.624701 3.458635 4.032116 4.618384 4.849366 6.329970 5.833953 4.708673 6.927564 7.296060 6.749823 6.062716 4.329096 5.287964 2.505957 5.913632 0.000000 6.026588 6.626046 2.429364 5.960357 4.612632 6.409364 7.174733 6.209107 3.410696 2.151819 4.837739 1.104913 2.667929 4.056582 2.158853 3.296615 2.817849 4.498382 4.159585 4.847735 7.432117 6.592632 5.865096 7.378781 8.090008 7.254359 7.265623 5.653145 6.236787 3.724206 5.904880 1.782232 0.000000 9.332929 9.122535 2.730415 4.780767 3.454824 5.716851 4.932840 5.742653 3.895830 3.454238 2.178041 4.744439 2.180624 1.098375 5.520575 6.768093 5.375947 7.701362 6.512886 7.595564 6.689762 5.477761 6.026739 4.661989 6.035016 4.679348 6.705963 6.067714 5.516593 4.993258 2.479360 5.512022 4.760363 0.000000 2.876949 4.982715 5.505916 6.006873 5.335200 5.659394 7.519097 6.085176 3.987656 3.813380 6.296659 2.773656 5.101048 6.207059 2.184816 1.094964 3.438390 2.164186 3.913459 3.429022 6.424805 5.970594 4.659215 7.805762 8.094060 8.028505 6.817013 5.188993 6.638274 3.343936 7.330948 2.381972 3.576485 7.191543 0.000000 5.723285 4.957385 2.540515 6.529535 5.158281 6.590482 7.552673 7.339981 4.261022 3.104889 5.090045 2.761291 3.041128 4.167342 2.175829 3.429186 1.094725 3.908495 2.173614 3.435326 7.674259 6.320889 6.140324 7.362374 8.506658 7.844239 8.332542 6.977189 7.598288 4.753729 6.030724 3.816615 2.725218 4.622803 4.344821 0.000000 8.585261 8.155222 0.988958 6.260552 4.726184 7.010117 6.846964 7.007553 4.411012 3.253581 3.933825 3.832372 1.990906 2.531177 4.521666 5.927558 4.174189 6.828678 5.377663 6.602592 8.085002 6.836053 6.964294 6.692967 7.940924 6.686653 8.081022 6.979013 6.819194 5.361770 4.632609 4.768256 3.369064 2.363287 6.487762 3.215925 0.000000 4.982351 2.888983 5.018330 8.079714 6.953977 7.685561 9.107792 9.006284 6.089478 5.250980 7.038548 4.745185 5.393682 6.329658 3.454233 3.912772 2.182001 3.424321 1.094144 2.166571 8.665326 7.228801 7.127161 8.774609 9.939888 9.618611 9.864377 8.587817 9.486997 6.325799 7.888092 5.592418 4.914853 6.749672 5.007454 2.516184 5.561420 0.000000 C17H18Cl2O 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 0 291.0872999999998 AuxInfo=1/0/N:6,7,8,17,11,19,14,12,16,9,15,10,5,20,18,13,4,2,1,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38ClClOCC3CCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s9;s5;s10;s3s10;s11s13;s12;s15;s15;s1s16;s17;s2s18s19;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s12;s12;s14;s16;s17;s3;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4289266 0.1331074 0.1152576 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= 13530 NPrTT= 66902 LenC2= 11505 LenP2D= 36007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.45D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 234 235 236 236 236 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1652.39357062778 -1652.46716128093 -0.073590653151 -1652.73230308518 -0.265141804256 -1652.73927496672 -0.006971881541 -1652.79299345572 -0.053718488996 -1652.79523918928 -0.002245733557 -1652.79537715068 -0.000137961406 -1652.79548381867 -0.000106667990 -1652.79548573669 -0.000001918022 -1652.79558757548 -0.000101838789 -1652.79558788506 -0.000000309577 -1652.79558773814 0.000000146916 -1652.79558803041 -0.000000292266 -1652.79558803843 -0.000000008023 -1652.79558803932 -0.000000000883 -1652.79558803940 -0.000000000083 -1652.79558803934 0.000000000055 -1652.79558804 17 1.646368640018e+03 -7.272426929522e+03 2.281858090005e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227677. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 3.87D+02 9.78D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 9.07D+01 1.39D+00. 114 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 4.05D-01 9.74D-02. 114 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 8.51D-04 3.22D-03. 73 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 1.10D-07 3.11D-05. 9 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 8.81D-12 2.18D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 2.45D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 541 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.846 12.890 214.660 -3.664 16.808 151.288 391.847 36.980 417.257 -3.089 52.120 281.684 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3442.600S 2017-11-16T12:09:20.000+01:00 -100.70684 -100.70620 -18.80198 -9.97606 -9.97444 -9.97050 -9.93041 -9.92530 -9.92390 -9.92204 -9.92013 -9.91437 -9.91356 -9.91115 -9.91093 -9.90828 -9.90592 -9.88510 -9.88404 -9.88257 -9.18579 -9.18514 -7.01183 -7.01121 -6.99778 -6.99720 -6.99711 -6.99655 -0.97689 -0.82929 -0.78891 -0.77607 -0.76836 -0.74165 -0.71436 -0.68342 -0.67214 -0.66494 -0.62450 -0.61517 -0.61280 -0.57424 -0.56461 -0.54835 -0.52626 -0.49910 -0.48702 -0.45981 -0.44721 -0.43507 -0.42296 -0.41636 -0.40256 -0.39306 -0.39100 -0.38913 -0.38352 -0.38012 -0.36644 -0.36170 -0.35783 -0.34710 -0.34395 -0.34060 -0.33234 -0.32633 -0.31937 -0.31691 -0.30839 -0.29811 -0.29656 -0.29047 -0.28067 -0.27995 -0.27933 -0.27704 -0.26089 -0.23190 -0.22729 -0.21524 -0.19755 -0.05466 -0.05065 -0.04386 -0.03902 -0.02668 0.01710 0.02361 0.06895 0.07840 0.08540 0.09282 0.10083 0.10930 0.11076 0.11950 0.12010 0.12992 0.13802 0.14210 0.14855 0.15367 0.15615 0.16276 0.16359 0.16610 0.17253 0.17732 0.17972 0.18301 0.19668 0.20937 0.21155 0.21620 0.21962 0.22923 0.23658 0.24370 0.25018 0.26102 0.26737 0.27946 0.28269 0.28849 0.29122 0.29631 0.30600 0.31039 0.31667 0.32346 0.32590 0.33979 0.34587 0.35014 0.35276 0.35614 0.36599 0.37129 0.37480 0.37499 0.38023 0.38610 0.38896 0.39545 0.39778 0.40162 0.40418 0.41312 0.42319 0.42801 0.43430 0.44817 0.45179 0.46033 0.47070 0.47782 0.48426 0.49133 0.50815 0.51325 0.52598 0.53333 0.54520 0.57177 0.57324 0.58291 0.59832 0.61283 0.61735 0.62726 0.63273 0.64755 0.66160 0.66981 0.67345 0.67761 0.71673 0.71945 0.72065 0.73531 0.74646 0.76871 0.77656 0.81778 0.83676 0.84644 0.85574 0.88690 0.89932 0.90156 0.92816 0.93263 0.95182 0.96132 0.97090 0.98034 0.99349 1.01144 1.03262 1.04661 1.05515 1.06907 1.08988 1.10563 1.11070 1.12765 1.13922 1.14198 1.15296 1.16077 1.16663 1.17570 1.18334 1.22861 1.26226 1.26926 1.29478 1.30298 1.33988 1.42578 1.43675 1.45570 1.49995 1.74611 5.85490 5.85815 5.89168 5.89794 5.92048 5.95624 8.74391 8.90450 22.26102 22.35543 22.52148 22.54474 22.56447 22.57693 22.60642 22.62997 22.63127 22.64221 22.66657 22.68156 22.68661 22.71477 22.73270 22.77102 22.81216 41.52186 217.63873 217.81723 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 Cl Cl O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.026238 -0.017348 -0.457137 0.119016 0.530944 -0.696122 -0.746661 -0.698742 -0.563945 0.356275 -0.413168 -0.723018 0.124995 -0.412152 0.545939 -0.435960 -0.379903 -0.052639 -0.199034 -0.113324 0.207627 0.223146 0.219174 0.215610 0.218679 0.215149 0.209044 0.214870 0.222038 0.231272 0.250250 0.218193 0.254319 0.215284 0.256356 0.275107 0.358306 0.253800 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 Cl Cl O C C C C C C C C C C C C C C C C C -0.026238 -0.017348 -0.098831 0.119016 0.530944 -0.046174 -0.097224 -0.052790 -0.332673 0.356275 -0.162918 -0.250507 0.124995 -0.196869 0.545939 -0.179604 -0.104796 -0.052639 0.054766 -0.113324 0.00000 1.85802742e+00 9.31230075e-01 8.83336606e-02 2.47845909e+02 1.28900796e+01 2.14660461e+02 -3.66402186e+00 1.68077592e+01 1.51288291e+02 -0.0021 0.0006 0.0020 4.5318 8.1615 13.7638 17.4142 20.8324 32.4146 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9543 20.6042 32.3619 55.5034 94.2125 101.9664 143.6848 156.5606 172.0624 188.2622 201.3858 210.3020 258.9792 265.4044 284.2911 293.5407 304.8920 309.1285 331.0660 350.2845 354.6500 359.3671 406.1589 419.8535 431.6521 435.8684 440.3493 464.8528 484.5967 505.7481 535.5071 587.6530 610.7174 650.8544 657.0747 676.9264 708.0550 736.2863 771.9945 805.4081 810.2822 831.5900 847.5841 880.9827 910.4193 914.8771 921.2933 932.9268 937.3438 942.6700 946.8327 968.6558 1001.9279 1019.8585 1027.5176 1074.7950 1114.4342 1118.5907 1142.2031 1159.4081 1180.7869 1199.4378 1205.9563 1208.8836 1217.2285 1243.3457 1255.1365 1275.1864 1304.8945 1310.7442 1370.2642 1375.3363 1377.1865 1378.6644 1387.3270 1404.2238 1417.4653 1458.2603 1460.3559 1465.5086 1468.5903 1470.9577 1480.4959 1486.7900 1495.3674 1501.7931 1569.7696 1594.6553 1606.3296 1616.1415 2971.8590 2972.5531 2977.9529 3006.0667 3063.6619 3066.7325 3068.6546 3069.1045 3077.0378 3077.9810 3081.0907 3108.4073 3118.0652 3148.2340 3150.1558 3165.0239 3170.2665 3584.4835 7.0603 6.1761 3.2346 5.5453 4.6003 5.6585 5.4822 4.6870 7.5887 7.9176 3.7521 1.1320 1.1247 3.2872 3.4745 3.1864 3.8391 1.1073 3.1192 1.7166 1.5622 3.5136 2.9475 4.8526 3.7536 4.6708 3.1154 3.7105 3.3687 2.9829 4.7285 4.0186 5.7127 5.2217 5.6658 5.3828 3.5461 4.3989 3.5906 1.4893 2.7227 1.6096 3.3617 1.5271 2.1100 2.3018 1.6053 1.6834 1.3594 1.7052 1.2988 1.3811 5.5529 1.4123 1.3823 2.3953 1.8966 2.0272 1.5338 1.2073 1.1882 2.1006 2.9703 2.0650 2.8433 2.3734 1.5614 3.0322 1.4906 1.3440 6.4471 1.2771 1.1920 5.4823 2.6642 1.2039 3.5659 2.2768 1.0505 1.0487 1.1292 1.1390 1.0694 1.0516 1.2327 1.9116 7.7258 6.6881 6.5477 6.6579 1.0349 1.0348 1.0359 1.0596 1.1024 1.1001 1.0999 1.1004 1.0985 1.0995 1.0990 1.0897 1.0899 1.0920 1.0891 1.0929 1.0970 1.0660 0.0012 0.0015 0.0020 0.0101 0.0241 0.0347 0.0667 0.0677 0.1324 0.1653 0.0897 0.0295 0.0444 0.1364 0.1655 0.1618 0.2103 0.0623 0.2014 0.1241 0.1158 0.2673 0.2865 0.5040 0.4121 0.5228 0.3559 0.4724 0.4661 0.4495 0.7989 0.8176 1.2554 1.3033 1.4412 1.4532 1.0475 1.4050 1.2608 0.5692 1.0532 0.6558 1.4229 0.6983 1.0304 1.1351 0.8028 0.8632 0.7037 0.8928 0.6860 0.7635 3.2843 0.8655 0.8598 1.6302 1.3878 1.4945 1.1790 0.9562 0.9761 1.7805 2.5451 1.7781 2.4821 2.1617 1.4492 2.9051 1.4954 1.3604 7.1322 1.4233 1.3320 6.1395 3.0212 1.3986 4.2213 2.8527 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