Gaussian 09 GINC-KIMIK2035 CBGUSER 000131623 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 320.18630639999975 0 1 AuxInfo=1/0/N:17,23,20,16,24,22,18,10,15,21,12,11,9,13,14,19,2,1,8,7,6,4,5,3/CRV:3.3,4.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,22.1,23.1/rA:39FFOO1O1NNN2C3CC3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s7s9;s6;s11;s8s9;s4s7s12;s6s8;s11;s7;s12;s3s5s13;s16;s1s18s20;s3;s22;s2s23;s10;s10;s15;s16;s17;s17;s17;s18;s20;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1323.inp" -scrdir="/scratch/" chk=000131623.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 000131623 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 19 19 16 16 16 14 14 14 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 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 15 16 16 17 17 17 18 18 20 20 22 22 22 23 23 23 24 24 21 24 19 22 14 19 9 11 15 10 14 17 13 15 10 13 25 26 12 16 14 18 19 27 20 28 29 30 31 21 32 21 33 23 34 35 24 36 37 38 39 1.3393 1.3593 1.382 1.4321 1.233 1.245 1.3787 1.4169 1.3781 1.4522 1.3952 1.4575 1.3662 1.3146 1.4763 1.3769 1.097 1.0919 1.4104 1.4064 1.4949 1.4075 1.4322 1.0818 1.395 1.0869 1.094 1.0939 1.0929 1.3944 1.0882 1.3889 1.0861 1.5221 1.096 1.0959 1.5167 1.0962 1.0967 1.0938 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 9 9 11 10 10 14 13 6 6 10 7 7 7 9 9 25 6 6 12 11 11 14 8 8 9 4 4 7 6 6 8 11 11 20 7 7 7 29 29 30 12 12 21 3 3 5 16 16 21 1 1 18 3 3 3 23 23 34 22 22 22 24 24 36 2 2 2 23 23 38 3 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 11 15 15 14 17 17 15 10 13 13 9 25 26 25 26 26 12 16 16 14 18 18 9 19 19 7 12 12 8 27 27 20 28 28 29 30 31 30 31 31 21 32 32 5 13 13 21 33 33 18 20 20 23 34 35 34 35 35 24 36 37 36 37 37 23 38 39 38 39 39 117.2182 126.355 105.8741 127.6707 123.0566 116.6762 120.2465 104.8064 122.7479 105.4871 131.6731 107.983 108.4768 109.7044 110.1818 113.8022 106.5861 122.5673 117.9002 119.5221 125.7169 118.7971 114.8956 111.186 122.0983 126.6937 123.4221 116.8215 119.7526 112.5516 123.0621 124.3487 120.6528 121.8766 117.4213 108.8131 108.6805 111.74 109.6682 108.9433 108.9762 121.0795 120.9019 118.0122 121.4554 114.2909 124.2537 120.0244 119.9625 120.0106 120.0249 120.0853 119.8829 108.8534 109.0955 109.1106 110.1547 110.3227 109.2789 111.8786 109.8664 108.7337 110.1374 109.6526 106.4117 109.2042 108.0949 107.9686 111.6563 110.95 108.8547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 19 19 19 11 11 15 15 9 9 15 15 9 9 11 11 14 14 14 17 17 17 10 10 17 17 10 10 10 14 14 14 15 15 13 13 6 6 6 13 13 13 6 6 10 10 6 6 16 16 6 6 12 12 11 11 18 18 11 11 14 14 8 8 9 9 11 11 28 28 12 12 32 32 16 16 33 33 3 3 3 34 34 34 35 35 35 22 22 22 36 36 36 37 37 37 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 22 22 22 9 9 9 9 11 11 11 11 15 15 15 15 10 10 10 10 10 10 14 14 14 14 17 17 17 17 17 17 13 13 15 15 10 10 10 10 10 10 13 13 13 13 12 12 12 12 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 5 13 23 34 35 10 13 10 13 12 16 12 16 8 27 8 27 9 25 26 9 25 26 4 12 4 12 29 30 31 29 30 31 9 19 6 27 7 25 26 7 25 26 8 19 8 19 14 18 14 18 20 28 20 28 4 7 4 7 21 32 21 32 3 5 3 5 21 33 21 33 1 20 1 20 1 18 1 18 24 36 37 24 36 37 24 36 37 2 38 39 2 38 39 2 38 39 0.0068 179.9873 179.9959 -59.7719 59.5505 2.5789 179.4639 -173.9967 2.8884 29.1951 -149.6203 -154.9674 26.2171 -3.1353 179.0099 -179.651 2.4942 68.5265 -50.8728 -166.9358 -113.1272 127.4734 11.4105 175.4786 -5.2531 -2.8108 176.4574 57.2312 -62.144 177.5669 -124.3733 116.2515 -4.0376 0.003 178.4032 1.9496 179.772 -65.8033 52.5106 172.1497 118.2168 -123.4693 -3.8302 -1.8722 179.818 174.6199 -3.6898 12.5775 -176.7084 -168.6256 2.0885 176.7609 -0.6208 -2.0918 -179.4735 135.9661 -43.3496 -35.0654 145.619 -0.5616 -179.617 171.134 -7.9214 1.8799 -178.1402 -179.9805 -0.0007 0.5148 -178.9028 178.01 -1.4076 179.9419 -1.014 -0.9762 178.068 -179.9169 1.0396 -0.4995 -179.543 179.3279 56.6738 -59.415 59.7525 -62.9016 -178.9904 -60.9769 176.369 60.2802 59.7202 -59.7637 178.612 -177.7801 62.7361 -58.8882 -61.0043 179.5119 57.8875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 234 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 39 39 39 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= 15225 NPrTT= 79155 LenC2= 12278 LenP2D= 38845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.17D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00321 0.00492 0.00609 0.01061 0.01171 0.01264 0.01356 0.01478 0.01583 0.01650 0.01778 0.01875 0.01927 0.02065 0.02073 0.02085 0.02094 0.02179 0.02185 0.02201 0.02260 0.02379 0.02848 0.03707 0.04108 0.04683 0.04980 0.05292 0.05526 0.05614 0.05875 0.06043 0.06353 0.07409 0.07513 0.07726 0.08303 0.09802 0.10855 0.11138 0.12162 0.13491 0.15427 0.15894 0.15972 0.15992 0.16000 0.16003 0.16013 0.16076 0.16191 0.18660 0.20608 0.21491 0.21949 0.22207 0.22410 0.22622 0.24089 0.24480 0.24757 0.24833 0.24915 0.24943 0.24969 0.25000 0.25046 0.25075 0.25326 0.28848 0.30116 0.30463 0.31568 0.33716 0.33901 0.34051 0.34119 0.34127 0.34226 0.34278 0.34358 0.34390 0.34419 0.34535 0.34704 0.35019 0.35175 0.35275 0.35707 0.35833 0.36639 0.37400 0.40366 0.40940 0.41045 0.41517 0.43582 0.43945 0.44841 0.44991 0.45839 0.45871 0.46906 0.47478 0.48850 0.49859 0.50691 0.55695 0.60905 0.85112 0.89061 RFO step: Lambda=-7.42230844D-07. 1 2 3 0.00140257 0.00000291 0.00000000 0.00000185 0.00000036 0.00000036 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 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 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 2.65373 2.77931 2.62031 2.81643 2.40600 2.38975 2.64519 2.71054 2.66273 2.80558 2.61880 2.78928 2.66780 2.52719 2.82927 2.65544 2.09369 2.07863 2.70007 2.68103 2.87773 2.68063 2.78295 2.05387 2.65673 2.06751 2.08765 2.08933 2.07904 2.64319 2.06590 2.65778 2.06581 2.89028 2.09068 2.08576 2.88412 2.09256 2.08724 2.09077 2.08660 2.01923 2.18733 1.86686 2.22839 2.13628 2.05490 2.09197 1.83942 2.09226 1.84186 2.34865 1.93189 1.91619 1.89685 1.93246 1.89230 1.89322 2.12717 2.05366 2.10221 2.21764 2.06341 1.99672 1.92739 2.18153 2.17425 2.13479 2.07470 2.07324 1.94924 2.14126 2.19164 2.11034 2.08436 2.08823 1.92205 1.93029 1.88893 1.89877 1.91946 1.90433 2.09260 2.07703 2.11283 2.14866 1.96913 2.16539 2.05686 2.12386 2.10243 2.07371 2.06862 2.14085 1.84649 1.89954 1.90646 1.96324 1.95503 1.89161 1.95700 1.91076 1.91124 1.89757 1.91499 1.87020 1.90634 1.85549 1.86020 1.96382 1.94789 1.92475 0.00649 -3.13538 -3.14048 -1.02698 1.03524 -0.06298 3.10513 3.11375 -0.00133 0.67760 -2.48257 -2.50646 0.61655 0.00135 -3.09370 -3.10402 0.08412 1.19811 -0.94057 -3.00877 -1.93405 2.21045 0.14225 3.06048 -0.04821 -0.09074 3.08377 0.96424 -1.13503 3.06299 -2.16817 2.01573 -0.06943 -0.00013 -3.13562 -0.00075 3.09268 -1.13786 0.99131 3.06627 1.96787 -2.18615 -0.11119 0.00093 3.13645 -3.10839 0.02713 0.08550 3.10872 -3.03701 -0.01379 -3.11671 0.04927 0.00658 -3.11062 2.45234 -0.72101 -0.57475 2.53509 0.01617 -3.08496 3.05410 -0.04703 -0.05232 3.08899 3.09621 -0.04567 -0.00149 -3.13387 3.11565 -0.01673 3.13239 -0.01170 -0.05051 3.08857 -3.13999 0.00409 -0.00750 3.13659 3.13863 1.03106 -1.01457 1.06692 -1.04065 -3.08629 -1.06895 3.10666 1.06102 1.09396 -0.96226 -3.13685 -3.07404 1.15292 -1.02167 -1.03387 -3.09010 1.01850 0.00018 0.00007 0.00005 0.00002 0.00026 0.00006 0.00005 0.00002 0.00017 0.00008 -0.00005 0.00002 0.00016 0.00009 0.00009 0.00012 -0.00005 0.00006 0.00002 0.00002 0.00012 0.00001 0.00010 0.00000 0.00003 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00005 0.00000 -0.00001 0.00003 0.00003 0.00004 0.00002 -0.00002 0.00004 0.00003 0.00001 0.00001 -0.00003 0.00003 -0.00005 0.00004 0.00001 -0.00008 -0.00005 0.00001 0.00004 0.00006 -0.00001 -0.00003 -0.00002 -0.00005 0.00004 -0.00001 0.00003 -0.00002 0.00004 0.00000 -0.00004 0.00003 0.00006 -0.00009 0.00004 -0.00004 0.00000 0.00007 -0.00003 -0.00003 0.00004 -0.00005 0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00003 -0.00002 0.00001 -0.00004 0.00003 0.00003 -0.00002 -0.00001 -0.00005 0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00006 0.00000 -0.00001 -0.00003 -0.00002 0.00001 0.00004 -0.00005 0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00003 -0.00002 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0.00032 -0.00020 0.00019 -0.00012 -0.00007 -0.00003 0.00003 0.00000 -0.00008 0.00004 0.00004 -0.00001 0.00012 -0.00011 0.00003 0.00017 -0.00002 0.00006 -0.00007 -0.00017 0.00002 0.00004 -0.00005 0.00004 -0.00017 0.00013 0.00012 0.00007 0.00011 -0.00007 -0.00007 -0.00013 -0.00067 -0.00120 0.00224 0.00242 0.00231 -0.00018 0.00055 -0.00166 -0.00093 0.00043 0.00020 0.00222 0.00199 -0.00035 0.00065 -0.00187 -0.00087 0.00115 0.00114 0.00085 0.00064 0.00063 0.00034 -0.00089 -0.00072 -0.00037 -0.00020 -0.00383 -0.00370 -0.00359 -0.00433 -0.00420 -0.00409 -0.00207 -0.00068 0.00147 0.00042 -0.00064 -0.00078 -0.00027 -0.00163 -0.00178 -0.00127 0.00187 0.00048 0.00277 0.00139 -0.00020 -0.00033 0.00003 -0.00009 0.00022 0.00026 -0.00001 0.00003 0.00046 0.00029 0.00059 0.00042 0.00017 0.00038 0.00007 0.00027 -0.00510 -0.00563 -0.00352 -0.00405 0.00002 -0.00011 -0.00002 -0.00014 -0.00025 -0.00016 -0.00046 -0.00037 0.00015 0.00006 0.00028 0.00019 0.00129 0.00120 0.00105 0.00102 0.00094 0.00079 0.00125 0.00117 0.00101 0.00124 0.00112 0.00140 0.00132 0.00120 0.00149 0.00141 0.00129 0.00157 -0.00012 0.00016 0.00005 0.00001 0.00010 0.00011 0.00008 0.00008 0.00021 0.00014 -0.00001 0.00003 0.00019 0.00022 0.00015 0.00023 -0.00010 0.00014 0.00004 -0.00004 0.00031 -0.00004 0.00026 0.00001 0.00007 0.00005 -0.00003 0.00007 0.00011 0.00006 0.00006 0.00011 0.00002 0.00002 0.00006 0.00009 0.00004 0.00007 -0.00001 0.00009 0.00008 0.00003 -0.00010 0.00003 0.00012 -0.00031 0.00018 0.00013 -0.00003 -0.00038 0.00000 0.00036 -0.00011 -0.00009 -0.00019 0.00013 -0.00013 0.00040 -0.00008 0.00005 0.00002 0.00008 -0.00012 0.00004 0.00000 0.00029 -0.00030 0.00005 0.00009 -0.00017 -0.00001 -0.00006 0.00001 0.00011 -0.00022 0.00011 -0.00023 0.00022 -0.00003 -0.00010 0.00032 -0.00018 0.00015 -0.00015 -0.00001 -0.00002 0.00002 0.00000 -0.00012 0.00006 0.00006 -0.00003 0.00009 -0.00006 0.00001 0.00016 -0.00004 0.00009 -0.00003 -0.00019 0.00002 0.00002 -0.00004 -0.00003 -0.00014 0.00017 0.00013 0.00005 0.00008 -0.00007 -0.00006 -0.00010 -0.00031 -0.00136 0.00207 0.00227 0.00212 -0.00018 0.00044 -0.00145 -0.00083 0.00051 0.00028 0.00204 0.00181 -0.00046 0.00070 -0.00177 -0.00060 0.00091 0.00089 0.00057 0.00057 0.00055 0.00023 -0.00117 -0.00040 -0.00082 -0.00006 -0.00363 -0.00350 -0.00340 -0.00396 -0.00383 -0.00373 -0.00208 -0.00066 0.00154 0.00033 -0.00063 -0.00074 -0.00026 -0.00149 -0.00159 -0.00111 0.00180 0.00040 0.00258 0.00117 -0.00027 -0.00034 -0.00004 -0.00010 0.00023 0.00028 0.00001 0.00005 0.00087 0.00014 0.00094 0.00020 0.00018 0.00045 0.00013 0.00040 -0.00440 -0.00546 -0.00279 -0.00384 0.00002 -0.00013 -0.00003 -0.00018 -0.00026 -0.00016 -0.00054 -0.00044 0.00016 0.00006 0.00030 0.00020 0.00113 0.00114 0.00094 0.00088 0.00089 0.00069 0.00108 0.00109 0.00089 0.00111 0.00102 0.00126 0.00114 0.00104 0.00128 0.00125 0.00116 0.00139 2.65361 2.77947 2.62037 2.81644 2.40611 2.38986 2.64527 2.71062 2.66294 2.80572 2.61880 2.78931 2.66799 2.52740 2.82942 2.65568 2.09359 2.07877 2.70010 2.68099 2.87805 2.68059 2.78321 2.05388 2.65680 2.06757 2.08763 2.08939 2.07915 2.64325 2.06596 2.65789 2.06582 2.89030 2.09075 2.08585 2.88416 2.09263 2.08723 2.09086 2.08667 2.01926 2.18722 1.86689 2.22851 2.13597 2.05508 2.09210 1.83939 2.09189 1.84186 2.34900 1.93177 1.91610 1.89667 1.93259 1.89216 1.89362 2.12709 2.05371 2.10223 2.21771 2.06330 1.99676 1.92739 2.18182 2.17395 2.13484 2.07479 2.07307 1.94924 2.14120 2.19165 2.11045 2.08414 2.08834 1.92181 1.93051 1.88890 1.89867 1.91979 1.90415 2.09275 2.07688 2.11282 2.14864 1.96915 2.16540 2.05674 2.12392 2.10249 2.07368 2.06871 2.14079 1.84651 1.89970 1.90643 1.96333 1.95500 1.89142 1.95702 1.91078 1.91120 1.89754 1.91485 1.87037 1.90647 1.85554 1.86027 1.96375 1.94783 1.92464 0.00618 -3.13674 -3.13841 -1.02471 1.03735 -0.06316 3.10557 3.11230 -0.00216 0.67811 -2.48229 -2.50442 0.61837 0.00088 -3.09300 -3.10579 0.08352 1.19903 -0.93968 -3.00820 -1.93348 2.21100 0.14248 3.05931 -0.04861 -0.09156 3.08371 0.96061 -1.13854 3.05959 -2.17214 2.01190 -0.07316 -0.00221 -3.13628 0.00079 3.09301 -1.13849 0.99057 3.06601 1.96639 -2.18774 -0.11230 0.00273 3.13685 -3.10581 0.02830 0.08522 3.10839 -3.03705 -0.01389 -3.11648 0.04955 0.00659 -3.11056 2.45321 -0.72088 -0.57380 2.53529 0.01635 -3.08451 3.05422 -0.04663 -0.05672 3.08353 3.09342 -0.04951 -0.00148 -3.13400 3.11562 -0.01690 3.13213 -0.01186 -0.05105 3.08813 -3.13984 0.00415 -0.00720 3.13679 3.13977 1.03220 -1.01364 1.06780 -1.03977 -3.08560 -1.06787 3.10775 1.06191 1.09508 -0.96124 -3.13559 -3.07290 1.15396 -1.02038 -1.03262 -3.08894 1.01990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000043 0.006844 0.001402 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.200397e-06 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 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 15 16 16 17 17 17 18 18 20 20 22 22 22 23 23 23 24 24 21 24 19 22 14 19 9 11 15 10 14 17 13 15 10 13 25 26 12 16 14 18 19 27 20 28 29 30 31 21 32 21 33 23 34 35 24 36 37 38 39 1.4043 1.4707 1.3866 1.4904 1.2732 1.2646 1.3998 1.4344 1.4091 1.4846 1.3858 1.476 1.4117 1.3373 1.4972 1.4052 1.1079 1.1 1.4288 1.4187 1.5228 1.4185 1.4727 1.0869 1.4059 1.0941 1.1047 1.1056 1.1002 1.3987 1.0932 1.4064 1.0932 1.5295 1.1063 1.1037 1.5262 1.1073 1.1045 1.1064 1.1042 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 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 19 9 9 11 10 10 14 13 6 6 10 7 7 7 9 9 25 6 6 12 11 11 14 8 8 9 4 4 7 6 6 8 11 11 20 7 7 7 29 29 30 12 12 21 3 3 5 16 16 21 1 1 18 3 3 3 23 23 34 22 22 22 24 24 36 2 2 2 23 23 38 3 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 11 15 15 14 17 17 15 10 13 13 9 25 26 25 26 26 12 16 16 14 18 18 9 19 19 7 12 12 8 27 27 20 28 28 29 30 31 30 31 31 21 32 32 5 13 13 21 33 33 18 20 20 23 34 35 34 35 35 24 36 37 36 37 37 23 38 39 38 39 39 115.6935 125.3245 106.9634 127.6772 122.3998 117.7373 119.8608 105.391 119.8779 105.5309 134.5676 110.6889 109.7898 108.6817 110.722 108.4207 108.4734 121.8776 117.6662 120.4476 127.0613 118.2249 114.4039 110.4313 124.9922 124.5755 122.3143 118.8717 118.7878 111.6833 122.6852 125.5718 120.9136 119.425 119.6468 110.1251 110.5973 108.2277 108.7918 109.9771 109.1102 119.897 119.0051 121.0564 123.1094 112.8227 124.0679 117.8494 121.6883 120.4602 118.8151 118.5234 122.6614 105.7963 108.8358 109.2322 112.4854 112.0149 108.381 112.1277 109.4785 109.5062 108.7227 109.721 107.1545 109.2251 106.3119 106.5814 112.5186 111.6056 110.2798 -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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 22 22 19 19 19 11 11 15 15 9 9 15 15 9 9 11 11 14 14 14 17 17 17 10 10 17 17 10 10 10 14 14 14 15 15 13 13 6 6 6 13 13 13 6 6 10 10 6 6 16 16 6 6 12 12 11 11 18 18 11 11 14 14 8 8 9 9 11 11 28 28 12 12 32 32 16 16 33 33 3 3 3 34 34 34 35 35 35 22 22 22 36 36 36 37 37 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 19 19 22 22 22 9 9 9 9 11 11 11 11 15 15 15 15 10 10 10 10 10 10 14 14 14 14 17 17 17 17 17 17 13 13 15 15 10 10 10 10 10 10 13 13 13 13 12 12 12 12 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 5 13 23 34 35 10 13 10 13 12 16 12 16 8 27 8 27 9 25 26 9 25 26 4 12 4 12 29 30 31 29 30 31 9 19 6 27 7 25 26 7 25 26 8 19 8 19 14 18 14 18 20 28 20 28 4 7 4 7 21 32 21 32 3 5 3 5 21 33 21 33 1 20 1 20 1 18 1 18 24 36 37 24 36 37 24 36 37 2 38 39 2 38 39 2 38 0.3719 -179.644 -179.9361 -58.8415 59.3147 -3.6086 177.9106 178.4047 -0.0761 38.8236 -142.2407 -143.6097 35.326 0.0771 -177.2558 -177.8474 4.8196 68.6469 -53.8905 -172.3897 -110.8131 126.6495 8.1503 175.3523 -2.7621 -5.1988 176.6868 55.2471 -65.0327 175.4962 -124.2272 115.493 -3.9781 -0.0072 -179.6579 -0.0429 177.1973 -65.1946 56.7979 175.6843 112.7507 -125.2569 -6.3705 0.0531 179.7056 -178.0978 1.5547 4.8986 178.1167 -174.008 -0.7898 -178.5744 2.8232 0.3772 -178.2252 140.5087 -41.3109 -32.9305 145.2498 0.9264 -176.755 174.9868 -2.6946 -2.998 176.986 177.3995 -2.6165 -0.0857 -179.5577 178.5137 -0.9584 179.4729 -0.6705 -2.8943 176.9623 -179.9085 0.2346 -0.4297 179.7134 179.8305 59.0757 -58.1308 61.1299 -59.6249 -176.8314 -61.2465 177.9987 60.7922 62.6795 -55.1335 -179.728 -176.1297 66.0574 -58.5371 -59.2367 -177.0496 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 320.18630639999975 AuxInfo=1/0/N:17,23,20,16,24,22,18,10,15,21,12,11,9,13,14,19,2,1,8,7,6,4,5,3/CRV:3.3,4.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,22.1,23.1/rA:39FFOO1O1NNN2C3CC3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s7s9;s6;s11;s8s9;s4s7s12;s6s8;s11;s7;s12;s3s5s13;s16;s1s18s20;s3;s22;s2s23;s10;s10;s15;s16;s17;s17;s17;s18;s20;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.029258 0.000000 10.049807 4.174954 0.000000 4.906786 11.248832 7.440506 0.000000 9.313995 5.163618 2.292502 6.194793 0.000000 5.560830 8.588874 4.512257 4.141777 4.262210 0.000000 6.013731 9.109711 5.476715 2.315591 3.973524 3.011746 0.000000 7.696441 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13093 0.86135 1.02536 0.90687 1.12054 1.43426 1.38808 0.31540 0.48798 0.49037 1.13090 0.86145 1.01699 0.91690 1.41123 1.41522 1.12541 0.49808 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0.77511 0.42904 0.86480 0.89586 0.86113 0.14492 0.14446 0.20076 1.17431 0.81404 0.75105 0.53753 0.92889 0.93415 0.78042 0.04134 0.10785 0.23817 1.17420 0.81434 0.73514 0.69826 0.94252 0.81143 0.95928 0.18814 0.10549 0.20815 1.17431 0.81399 0.75031 0.58754 0.92401 0.94796 0.77101 0.15175 0.17708 0.22211 1.17450 0.81374 0.80234 0.19387 0.88059 0.84024 0.77227 0.09169 0.08883 0.14122 1.17431 0.81408 0.75082 0.55566 0.92851 0.94030 0.78009 0.09458 0.13204 0.23717 1.17439 0.81398 0.78135 0.25745 0.71320 0.98740 0.83913 0.02054 -0.11298 0.18260 1.17432 0.81421 0.74807 0.58491 0.72629 0.91518 0.98135 -0.01708 0.10829 0.18991 1.17421 0.81420 0.72838 0.60235 0.85968 0.90793 0.93576 0.04667 0.15588 0.21197 1.17437 0.81420 0.76312 0.55461 0.94060 0.98089 0.67073 0.11699 0.17019 0.02813 0.51452 0.21837 0.50578 0.18272 0.51556 0.21310 0.51669 0.22936 0.51424 0.23657 0.51579 0.25115 0.50722 0.21594 0.50749 0.19478 0.51317 0.22031 0.51802 0.26993 0.51511 0.24134 0.51197 0.26940 0.51329 0.24834 0.52163 0.29303 0.52247 0.27359 -0.0042 -1.8445 0.2435 1.8605 -148.9018 -131.3993 -140.3004 11.3087 -19.9564 2.6129 -8.7013 8.8012 -0.0999 11.3087 -19.9564 2.6129 83.6869 -30.7726 8.3765 -28.5417 -59.8397 -96.2177 -7.5441 -3.9735 9.2782 -26.0516 -12735.8690 -1810.0952 -373.8025 -88.8848 -843.9927 166.8909 12.8987 20.6798 2.9721 -2312.4806 -2187.5840 -400.3901 38.9176 -35.9990 15.8324 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.18630639999975 AuxInfo=1/0/N:17,23,20,16,24,22,18,10,15,21,12,11,9,13,14,19,2,1,8,7,6,4,5,3/CRV:3.3,4.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,22.1,23.1/rA:39FFOO1O1NNN2C3CC3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s7s9;s6;s11;s8s9;s4s7s12;s6s8;s11;s7;s12;s3s5s13;s16;s1s18s20;s3;s22;s2s23;s10;s10;s15;s16;s17;s17;s17;s18;s20;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.250008 0.000000 10.182186 4.296388 0.000000 5.023158 11.488940 7.543903 0.000000 9.410013 5.331839 2.331861 6.261583 0.000000 5.629156 8.757842 4.580253 4.239958 4.315755 0.000000 6.058415 9.339641 5.570052 2.329786 4.034892 3.062792 0.000000 7.789805 6.997524 2.823429 6.054126 3.714662 2.272960 4.572367 0.000000 6.574624 7.762533 3.716327 4.310919 2.980944 1.399775 2.452821 2.313567 0.000000 6.409809 8.335760 4.650818 3.688981 3.125997 2.507769 1.484649 3.795131 1.497183 0.000000 4.196185 10.134752 5.996924 3.673882 5.489783 1.434357 3.163095 3.657906 2.517651 2.978717 0.000000 3.714193 10.855004 6.761070 2.410898 5.832527 2.502703 2.504405 4.727802 3.099520 2.916460 1.428814 0.000000 7.804998 6.564679 2.382348 5.478181 2.419599 2.233225 3.612966 1.411737 1.405199 2.677476 3.627304 4.403832 0.000000 4.880896 10.520838 6.546598 1.273203 5.289730 3.105813 1.385811 5.010311 3.119892 2.515851 2.642565 1.522832 4.378221 0.000000 6.549433 8.301834 4.119985 5.391902 4.598404 1.409055 4.282588 1.337330 2.257370 3.679184 2.552144 3.767996 2.187144 4.365120 0.000000 3.688970 10.931026 6.865455 4.807456 6.629500 2.441306 4.551697 4.302365 3.684637 4.255504 1.418743 2.471604 4.595212 3.914906 3.043700 0.000000 7.295132 9.253443 5.821902 2.810761 4.049544 4.332862 1.476026 5.417739 3.501696 2.534295 4.592118 3.869955 4.330130 2.477096 5.380537 5.995998 0.000000 2.412855 12.238803 8.160854 2.812924 7.202076 3.775217 3.664662 6.022293 4.483901 4.182967 2.443526 1.418526 5.791235 2.473106 4.940442 2.818810 4.902216 0.000000 9.118792 5.274015 1.386611 6.336902 1.264601 3.660862 4.253040 2.558568 2.547957 3.294955 5.000548 5.607435 1.472673 5.306065 3.612126 6.018990 4.555035 7.009944 0.000000 2.415854 12.298245 8.243500 5.026797 7.855365 3.743200 5.279667 5.697356 4.907725 5.204555 2.457387 2.865185 5.937508 4.378423 4.421410 1.405883 6.705685 2.461253 7.339256 0.000000 1.404293 12.867154 8.780492 4.171150 8.067896 4.224984 4.884887 6.397395 5.192766 5.137620 2.791895 2.438555 6.404357 3.778647 5.176257 2.408724 6.210012 1.398714 7.731604 1.406438 0.000000 11.528890 2.969911 1.490390 8.603270 2.738307 5.982735 6.544371 4.313677 4.975351 5.652736 7.373660 8.032653 3.751393 7.660203 5.606022 8.291950 6.536137 9.439785 2.436375 9.655207 10.134791 0.000000 12.555780 2.443496 2.408649 9.832241 4.230315 6.935227 7.876041 4.948176 6.124750 6.992991 8.363852 9.161082 4.779059 8.898042 6.285154 9.146168 7.921503 10.561574 3.700632 10.543070 11.152563 1.529469 0.000000 13.975473 1.470749 3.796179 11.050643 5.208285 8.373743 9.047913 6.453811 7.467954 8.187075 9.792567 10.521166 6.174997 10.154489 7.790067 10.615512 8.929444 11.929396 4.954644 12.005638 12.574747 2.535177 1.526211 0.000000 5.873523 8.940966 5.403427 3.984388 3.913341 2.803488 2.132022 4.378267 2.154748 1.107933 2.892943 2.808312 3.397215 2.791090 4.075007 3.959438 3.302317 3.849656 4.084841 4.754845 4.673674 6.406939 7.729670 8.921235 0.000000 7.455827 7.613302 4.299759 4.435752 2.364802 3.398595 2.111934 4.167060 2.119493 1.099962 4.051367 3.994757 2.833456 3.394971 4.370739 5.296747 2.543170 5.228622 2.918328 6.275502 6.210600 5.059346 6.498479 7.559924 1.791577 0.000000 6.420967 9.071741 4.973233 5.881079 5.663594 2.195615 5.120471 2.158881 3.295009 4.649602 2.882402 4.162972 3.245515 4.964546 1.086859 2.932228 6.257771 5.130232 4.628533 4.207087 5.126540 6.461408 6.971128 8.494982 4.952107 5.414307 0.000000 4.577510 10.569987 6.612163 5.769229 6.705806 2.641943 5.266431 3.981375 3.902301 4.742780 2.176006 3.457723 4.525189 4.810565 2.766212 1.094081 6.689711 3.912693 5.945723 2.166846 3.405271 8.059176 8.771343 10.259530 4.487439 5.695572 2.455359 0.000000 8.090999 8.374568 5.029890 3.633124 3.362761 4.384109 2.126312 4.991136 3.403885 2.781459 4.956300 4.498641 3.880349 3.225756 5.198282 6.372621 1.104739 5.678293 3.869446 7.249649 6.919122 5.648485 7.003429 7.969375 3.761133 2.554894 6.120278 6.930510 0.000000 7.738711 9.358637 6.272855 3.498303 4.220735 5.058600 2.132903 6.151254 4.099532 2.860542 5.269511 4.500803 4.935229 3.180262 6.172497 6.632496 1.105624 5.418121 4.969397 7.281399 6.726110 6.827383 8.290069 9.187607 3.409269 2.583801 7.099804 7.334485 1.797156 0.000000 7.207921 10.173800 6.681302 2.315295 5.056802 4.891295 2.098795 6.087565 4.295594 3.444173 4.958118 4.032935 5.149206 2.516241 5.922974 6.327349 1.100181 4.870647 5.476693 6.889796 6.236497 7.418548 8.747574 9.757566 4.131561 3.614706 6.686993 7.111799 1.805915 1.797015 0.000000 2.656401 12.888637 8.861394 2.498427 7.708832 4.664643 3.868747 6.885713 5.196700 4.659091 3.433620 2.170544 6.534783 2.614088 5.874282 3.911281 4.875484 1.093227 7.652169 3.449838 2.174679 10.071674 11.258306 12.579179 4.358801 5.618427 6.111291 5.005309 5.773572 5.304426 4.656919 0.000000 2.647303 12.990201 9.003566 6.080920 8.762450 4.627820 6.361200 6.393892 5.836097 6.209573 3.456870 3.958127 6.769609 5.469824 5.109875 2.187734 7.794485 3.444914 8.183411 1.093177 2.175301 10.431962 11.237402 12.714824 5.707033 7.260358 4.730304 2.521449 8.323970 8.356473 7.981088 4.343400 0.000000 11.721827 3.407849 2.123667 8.360263 2.685188 6.265933 6.369931 4.780503 5.173372 5.680394 7.616533 8.106327 4.072216 7.533740 6.017476 8.665563 6.121988 9.519873 2.701885 9.993533 10.340265 1.106342 2.203988 2.834838 6.542798 5.008572 6.909050 8.553392 5.145894 6.395506 6.940932 10.052964 10.841673 0.000000 11.668849 2.675581 2.126785 8.890418 2.700709 6.261586 6.697737 4.802301 5.160925 5.661104 7.595494 8.233242 4.076247 7.886433 6.030286 8.490851 6.714984 9.610993 2.710344 9.825454 10.295002 1.103737 2.196155 2.827509 6.282773 4.953485 6.938477 8.262432 5.919169 6.845365 7.683416 10.236004 10.589596 1.792302 0.000000 12.513308 3.395920 2.630228 9.707140 4.623566 6.895612 7.925120 4.811999 6.212937 7.190594 8.326185 9.124767 4.839926 8.849872 6.126473 9.106460 7.953334 10.521960 3.944834 10.501541 11.111223 2.166785 1.107334 2.154174 8.008676 6.803498 6.717383 8.735323 6.994163 8.447208 8.678637 11.214527 11.195796 2.538989 3.101531 0.000000 12.445987 2.685554 2.621514 10.149488 4.624014 6.874441 8.175431 4.816210 6.187102 7.161616 8.289550 9.220229 4.827847 9.134826 6.121058 8.923229 8.403805 10.586819 3.938710 10.324438 11.051479 2.165041 1.104520 2.164937 7.784904 6.751550 6.729160 8.434111 7.567033 8.780179 9.267529 11.361221 10.934925 3.105332 2.537060 1.779787 0.000000 14.234090 2.073946 4.147453 10.959585 5.230891 8.670434 9.006671 6.864028 7.684173 8.280971 10.071210 10.672656 6.456096 10.152661 8.186057 11.004465 8.709890 12.089756 5.156044 12.375937 12.838798 2.788772 2.201546 1.106385 9.089459 7.589157 8.939156 10.744087 7.699766 8.938658 9.484759 12.661044 13.149268 2.637697 3.151287 2.566947 3.105278 0.000000 14.735729 2.075861 4.595182 11.937311 6.226220 9.113194 9.989904 7.068158 8.310064 9.129748 10.543899 11.345880 6.967462 11.043179 8.399840 11.289634 9.913529 12.748194 5.853615 12.691563 13.332561 3.502116 2.188510 1.104179 9.857847 8.559895 9.007153 10.859398 8.943036 10.221461 10.713883 13.435525 13.350953 3.848318 3.842495 2.503169 2.516004 1.813880 0.000000 0.6000760 0.0911608 0.0821447 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= 248 249 249 250 250 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15225 NPrTT= 79155 LenC2= 12200 LenP2D= 38507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.75D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 248 248 248 249 249 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1206.46517466746 -1205.93815712935 0.527017538112 -1206.50510795545 -0.566950826097 -1206.79778445700 -0.292676501550 -1206.82308730071 -0.025302843718 -1206.84482785037 -0.021740549659 -1206.84773392532 -0.002906074942 -1206.84811724303 -0.000383317712 -1206.84819727556 -0.000080032535 -1206.84822571290 -0.000028437335 -1206.84823019075 -0.000004477851 -1206.84819478954 0.000035401210 -1206.84819488642 -0.000000096883 -1206.84819524903 -0.000000362612 -1206.84819542382 -0.000000174781 -1206.84819546970 -0.000000045883 -1206.84819547297 -0.000000003267 -1206.84819547305 -0.000000000082 -1206.84819547313 -0.000000000080 -1206.84819547312 0.000000000009 -1206.84819547 20 1.203069691017e+03 -6.843097416332e+03 2.424573694406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65469094e-03 -7.25693793e-01 9.58159905e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 9 9 8 8 8 7 7 7 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 -0.046134980 -0.000237063 0.007115689 0.015214697 0.011698122 0.072991997 -0.019978931 -0.021847807 -0.010469391 -0.026292422 0.039401795 -0.030894693 0.002242130 0.027635219 0.013390217 -0.011373313 0.005380907 0.005735738 -0.022518869 0.010498397 -0.011270777 0.012953853 -0.027062113 -0.012499428 0.006984651 0.017267507 0.013988587 -0.013309315 -0.004371584 0.005188885 -0.000392312 -0.007494813 0.004221352 0.000938653 -0.002215594 0.005912373 0.014606975 0.003253153 0.002598199 0.032704259 -0.017735354 0.023813840 -0.012276967 -0.030371073 -0.019219391 -0.002947570 -0.004874380 0.002639199 0.001823835 0.002460017 -0.001504501 -0.009806216 0.003499461 0.002607066 0.018730996 0.000985574 -0.000138529 -0.001237469 -0.016744270 -0.000595223 0.042225555 0.008668613 -0.006600304 0.018138844 0.009405363 0.003722010 -0.007415849 -0.006533608 -0.003018450 -0.011385454 -0.009831173 -0.054959713 -0.003559638 -0.003909138 0.008103393 0.007925326 -0.002387709 -0.003352893 -0.002272130 -0.001620770 -0.002921685 0.004967703 -0.002255262 -0.000092423 0.007846905 0.001900555 -0.002350979 0.003165250 0.007597097 0.004306828 -0.005707314 -0.000983726 -0.002354330 0.001570081 0.005615895 -0.002411034 -0.003372357 -0.004866433 0.000398089 0.000724743 0.008842402 -0.000439682 0.001847056 0.004535986 0.005331883 -0.000464975 -0.000015349 -0.006867567 0.000585168 -0.005584939 0.002853665 0.000282424 0.008418484 -0.006898302 0.004966978 -0.006122388 -0.006059716 0.072991997 0.015168051 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1206.87794063290 -1206.87798052565 -0.000039892749 -1206.87798002182 0.000000503824 -1206.87798070753 -0.000000685712 -1206.87798082306 -0.000000115529 -1206.87798084469 -0.000000021625 -1206.87798084523 -0.000000000545 -1206.87798084564 -0.000000000412 -1206.87798084565 -0.000000000001 -1206.87798085 9 1.201399052003e+03 -6.780501606283e+03 2.394420622903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.293285 -24.244356 -18.810875 -18.764521 -18.745684 -14.097826 -14.055406 -14.016939 -10.039404 -10.019332 -10.016176 -9.996343 -9.980402 -9.980068 -9.975969 -9.968589 -9.963490 -9.961016 -9.956509 -9.952977 -9.950193 -9.943509 -9.933891 -9.916209 -1.123083 -1.061237 -1.014176 -0.976542 -0.960995 -0.933958 -0.877279 -0.859699 -0.814004 -0.747242 -0.736903 -0.733982 -0.711963 -0.680130 -0.660395 -0.649631 -0.615869 -0.611582 -0.590088 -0.556528 -0.548816 -0.540208 -0.522994 -0.505950 -0.496874 -0.475625 -0.466020 -0.460224 -0.455399 -0.442306 -0.438590 -0.434718 -0.432699 -0.423804 -0.420065 -0.415325 -0.411667 -0.401881 -0.394775 -0.389353 -0.385635 -0.381098 -0.375925 -0.373337 -0.360154 -0.359091 -0.352594 -0.348688 -0.337305 -0.330073 -0.325542 -0.308251 -0.289985 -0.287934 -0.284391 -0.270163 -0.261328 -0.248769 -0.242909 -0.233974 -0.232897 -0.222269 -0.217352 -0.098231 -0.090180 -0.072175 -0.036524 -0.019304 0.022895 0.029682 0.038888 0.046686 0.059555 0.073507 0.077933 0.080241 0.090613 0.095505 0.097076 0.106699 0.112721 0.116000 0.124058 0.126577 0.129279 0.133100 0.139583 0.145378 0.148556 0.151170 0.157786 0.159536 0.167130 0.175784 0.178869 0.190095 0.193597 0.203831 0.207662 0.213401 0.222594 0.225069 0.225857 0.241223 0.249642 0.253325 0.256138 0.260910 0.266439 0.267627 0.271006 0.276239 0.282502 0.288625 0.295399 0.299489 0.303216 0.306127 0.308715 0.320949 0.327106 0.327943 0.334807 0.339424 0.340304 0.351198 0.353181 0.362669 0.369531 0.375322 0.378274 0.386941 0.394324 0.401757 0.412452 0.413380 0.425188 0.430405 0.436024 0.438615 0.451201 0.455779 0.463676 0.469176 0.473605 0.483086 0.487553 0.501211 0.505251 0.514566 0.530631 0.537181 0.558930 0.573038 0.582164 0.590880 0.604246 0.624293 0.646967 0.651205 0.673681 0.683329 0.698326 0.709467 0.719082 0.748597 0.761023 0.769658 0.781447 0.799944 0.805846 0.824999 0.836419 0.846389 0.848099 0.862929 0.871869 0.878343 0.883622 0.888504 0.911154 0.919755 0.931230 0.935708 0.940919 0.949310 0.958624 0.968352 0.973133 0.989072 0.993385 1.005970 1.020356 1.039495 1.046646 1.072368 1.077519 1.092253 1.101368 1.103707 1.128770 1.136114 1.146275 1.153972 1.170067 1.175385 1.177605 1.198917 1.215536 1.280584 1.285300 1.339546 1.348484 1.406414 1.433726 1.453430 1.489928 1.676823 1.689093 1.764050 1.836546 1.925683 22.234375 22.362854 22.440761 22.454276 22.470599 22.526929 22.533581 22.539335 22.561093 22.567500 22.609550 22.626874 22.636710 22.655208 22.711182 22.741678 31.468515 31.487083 31.540160 41.513344 41.549139 41.554822 52.939070 52.974401 37.167744 37.169984 29.115142 29.117347 29.117541 22.043740 22.046302 22.046637 15.955769 15.956423 15.957026 15.955324 15.960452 15.954420 15.953893 15.956459 15.953773 15.958882 15.952314 15.954215 15.954285 15.952982 15.957148 15.956105 3.666494 3.666454 2.468116 1.838767 2.379209 2.798752 2.062767 1.899765 1.751312 1.719452 1.596381 1.693671 1.855719 1.674314 1.655942 1.746514 1.878316 1.597858 1.648687 1.557075 1.524650 1.633496 1.763043 1.911309 1.703333 1.519246 1.480573 1.534140 1.250130 1.642387 1.481154 1.578264 1.443324 1.581123 1.573362 1.719198 1.800852 2.002858 1.647638 1.607658 1.886654 1.546158 1.604046 1.608849 1.658941 1.548040 1.750027 1.981253 1.620013 2.495000 1.366426 2.225007 1.772948 2.780504 2.594481 1.287608 2.260375 1.818565 1.931311 1.874611 2.068319 2.104831 2.248347 1.733778 1.763539 1.918397 1.900352 2.082851 2.244526 2.492720 2.184450 2.252180 1.804001 1.599677 1.747189 1.701281 1.297455 1.477717 1.497658 1.532179 1.591021 1.225516 1.465619 1.601819 1.775806 1.285253 1.302025 1.394257 1.508673 1.462906 1.307123 1.308364 1.513303 1.711546 1.690671 1.329109 1.690597 2.042592 1.523790 1.662486 1.764579 1.766190 1.764789 1.452398 1.613468 1.450604 1.408870 1.594974 1.629827 1.449837 1.528435 1.583997 1.764491 1.789211 1.515403 1.660073 1.690095 1.812541 1.840203 1.570775 1.998984 2.270281 1.951856 1.713764 1.636128 1.546646 2.131195 1.780068 2.023899 2.242496 2.267161 1.861032 1.947655 2.203054 2.465349 2.036066 2.479048 2.068411 2.226996 2.497687 1.843006 2.119115 1.941025 2.610517 2.642747 2.210559 1.996899 2.213746 2.277729 1.956468 2.047205 2.269442 2.671769 2.437361 2.320172 2.827380 2.887688 2.274073 2.089495 2.322027 2.180051 2.506609 2.292534 2.431600 2.355684 2.314870 2.483615 2.574719 2.613015 2.542676 2.594450 2.917844 2.776158 2.676690 2.787104 2.967979 2.799835 2.845820 2.879723 3.101289 2.823015 2.899069 3.139514 2.906076 2.990799 3.097534 2.835054 2.958620 2.964713 2.958780 3.092820 2.787234 2.770606 2.842387 2.852231 2.761229 2.602783 2.913424 3.007618 2.760162 3.008313 2.849798 2.709031 2.861796 2.826242 2.867608 2.927453 2.864818 2.909405 3.043367 3.004216 2.876178 2.892601 3.158827 3.630547 4.074152 4.149598 5.081091 5.208186 5.374673 6.090354 6.413740 57.409626 57.412371 57.406028 57.401715 57.406372 57.397151 57.401997 57.393403 57.400883 57.401363 57.390213 57.380799 57.400793 57.396945 57.396113 57.384799 80.071500 80.072821 80.068614 105.849035 105.840713 105.843685 135.446868 135.434422 1.201399052003D+03 PT3840.900S 2017-07-16T06:54:22.000+02:00 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 F F O O O N N N 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 -0.161134 -0.201186 -0.227082 -0.245655 -0.269071 -0.226891 -0.115447 0.016539 0.364838 -0.595194 0.344234 0.147852 -0.227802 0.176370 -0.304485 -0.307754 -0.636952 -0.520084 0.200714 -0.407547 0.342924 -0.225448 -0.437031 -0.213829 0.267117 0.311502 0.271342 0.253942 0.249187 0.233059 0.276835 0.297729 0.266526 0.212057 0.243558 0.218626 0.238369 0.185337 0.203936 0.00000 -14.09783 -14.05541 -14.01694 -10.03940 -10.01933 -10.01618 -9.99634 -9.98040 -9.98007 -9.97597 -9.96859 -9.96349 -9.96102 -9.95651 -9.95298 -9.95019 -9.94351 -9.93389 -9.91621 -1.12308 -1.06124 -1.01418 -0.97654 -0.96100 -0.93396 -0.87728 -0.85970 -0.81400 -0.74724 -0.73690 -0.73398 -0.71196 -0.68013 -0.66039 -0.64963 -0.61587 -0.61158 -0.59009 -0.55653 -0.54882 -0.54021 -0.52299 -0.50595 -0.49687 -0.47563 -0.46602 -0.46022 -0.45540 -0.44231 -0.43859 -0.43472 -0.43270 -0.42380 -0.42006 -0.41532 -0.41167 -0.40188 -0.39478 -0.38935 -0.38563 -0.38110 -0.37593 -0.37334 -0.36015 -0.35909 -0.35259 -0.34869 -0.33731 -0.33007 -0.32554 -0.30825 -0.28999 -0.28793 -0.28439 -0.27016 -0.26133 -0.24877 -0.24291 -0.23397 -0.23290 -0.22227 -0.21735 -0.09823 -0.09018 -0.07217 -0.03652 -0.01930 0.02290 0.02968 0.03889 0.04669 0.05955 0.07351 0.07793 0.08024 0.09061 0.09550 0.09708 0.10670 0.11272 0.11600 0.12406 0.12658 0.12928 0.13310 0.13958 0.14538 0.14856 0.15117 0.15779 0.15954 0.16713 0.17578 0.17887 0.19010 0.19360 0.20383 0.20766 0.21340 0.22259 0.22507 0.22586 0.24122 0.24964 0.25333 0.25614 0.26091 0.26644 0.26763 0.27101 0.27624 0.28250 0.28863 0.29540 0.29949 0.30322 0.30613 0.30871 0.32095 0.32711 0.32794 0.33481 0.33942 0.34030 0.35120 0.35318 0.36267 0.36953 0.37532 0.37827 0.38694 0.39432 0.40176 0.41245 0.41338 0.42519 0.43040 0.43602 0.43862 0.45120 0.45578 0.46368 0.46918 0.47360 0.48309 0.48755 0.50121 0.50525 0.51457 0.53063 0.53718 0.55893 0.57304 0.58216 0.59088 0.60425 0.62429 0.64697 0.65120 0.67368 0.68333 0.69833 0.70947 0.71908 0.74860 0.76102 0.76966 0.78145 0.79994 0.80585 0.82500 0.83642 0.84639 0.84810 0.86293 0.87187 0.87834 0.88362 0.88850 0.91115 0.91976 0.93123 0.93571 0.94092 0.94931 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73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13099 0.86131 1.02688 0.91691 1.09588 1.42942 1.39017 0.34176 0.49714 0.50280 1.13100 0.86141 1.01974 0.93463 1.40142 1.41536 1.09052 0.51256 0.51002 0.37256 1.13241 0.85923 0.95371 0.90441 0.97214 1.20312 1.23788 0.15325 0.38839 0.43360 1.13253 0.85918 0.97145 0.87420 1.16502 1.16778 1.04098 0.38113 0.34848 0.33667 1.13252 0.85919 0.97198 0.86484 1.30437 1.03656 1.03762 0.45713 0.25530 0.35812 1.15922 0.83092 0.83304 0.72790 0.98540 1.02847 1.07552 0.11418 0.18714 0.33066 1.15922 0.83106 0.82347 0.68794 0.99668 0.98999 1.08164 0.10812 0.16240 0.27444 1.15988 0.83017 0.89493 0.77991 1.03987 0.94883 0.89942 0.08912 0.14336 0.24096 1.17437 0.81394 0.76350 0.30307 0.86833 0.85441 0.84637 -0.05116 -0.06071 0.12549 1.17422 0.81417 0.72551 0.72602 0.93535 0.86660 0.87376 0.22071 0.10602 0.12648 1.17432 0.81395 0.75719 0.36746 0.80200 0.94673 0.84001 -0.01336 -0.20805 0.17887 1.17435 0.81385 0.75228 0.47643 0.91567 0.89243 0.79316 -0.08126 -0.11940 0.22478 1.17426 0.81389 0.74846 0.49919 0.90934 0.84907 0.85982 0.07541 0.07533 0.18602 1.17448 0.81398 0.78525 0.24814 0.83470 0.87319 0.79479 0.06890 0.11140 0.13534 1.17437 0.81418 0.77764 0.43949 0.85532 0.87738 0.84940 0.12629 0.15171 0.19453 1.17435 0.81406 0.75170 0.54818 0.92397 0.92566 0.77558 0.05224 0.11550 0.23577 1.17424 0.81436 0.73381 0.70897 0.94083 0.79808 0.95367 0.18638 0.10373 0.21059 1.17433 0.81400 0.75122 0.59516 0.91924 0.94556 0.76694 0.15417 0.16679 0.21758 1.17457 0.81379 0.79995 0.24124 0.86563 0.83174 0.76394 0.07885 0.08607 0.14318 1.17435 0.81412 0.75164 0.56684 0.92080 0.93170 0.77707 0.08585 0.12157 0.23665 1.17451 0.81397 0.78077 0.31906 0.68428 0.97305 0.83469 0.01348 -0.12931 0.18872 1.17442 0.81418 0.74881 0.61182 0.70198 0.90604 0.97425 -0.00045 0.10879 0.19062 1.17424 0.81424 0.72840 0.61167 0.85235 0.90784 0.92826 0.03939 0.15898 0.20193 1.17454 0.81417 0.76170 0.60163 0.92553 0.97611 0.62449 0.11699 0.17406 0.03831 0.50893 0.22320 0.50282 0.19714 0.51100 0.21104 0.51261 0.22604 0.50940 0.24321 0.51026 0.25480 0.50327 0.21928 0.50253 0.19125 0.50807 0.22383 0.51242 0.26856 0.51038 0.23736 0.50652 0.27484 0.50851 0.24615 0.51426 0.29068 0.51546 0.27285 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 F F O O O N N N 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 -0.193255 -0.249214 -0.238149 -0.277416 -0.277644 -0.272438 -0.114958 -0.026446 0.362393 -0.568845 0.340879 0.157724 -0.190802 0.159836 -0.260308 -0.316988 -0.624648 -0.504998 0.201037 -0.380595 0.346769 -0.230438 -0.417295 -0.207530 0.267862 0.300035 0.277960 0.261347 0.247385 0.234946 0.277452 0.306219 0.268106 0.219017 0.252261 0.218638 0.245343 0.195060 0.211696 0.00000 2.62063503e-01 -7.34554155e-01 -8.99116270e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6661 -1.8671 -0.0229 1.9824 -153.2273 -131.6792 -141.4449 13.1921 -22.7120 2.6371 -11.1102 10.4379 0.6722 13.1921 -22.7120 2.6371 100.8943 -29.7140 8.9589 -24.8595 -50.5949 -122.2691 -9.5680 -5.0785 11.7897 -22.3032 -13470.4227 -1859.6439 -415.2641 -11.7289 -1051.4031 200.4631 19.3121 16.5122 15.1746 -2362.1061 -2268.6239 -414.7501 57.2024 -48.2866 30.5999 0 -1206.8779808 8.83E-9 7.335E-5 -8.2601343,7.760354,0.4997803,9.8080365,-16.8857906,1.9606164 C01 [X(C16H15F2N3O3)] 0.2620635 -0.7345542 -0.0089912 @ -0.000176290 0.000013756 0.000037693 0.000036257 0.000004806 0.000068081 0.000009659 -0.000044514 -0.000010356 -0.000185844 0.000153189 -0.000121303 -0.000012447 0.000097630 -0.000045495 -0.000182033 0.000084676 0.000050844 -0.000055241 0.000095322 -0.000018914 0.000087230 -0.000076648 -0.000301434 0.000073650 0.000076472 -0.000031418 -0.000168689 -0.000054504 0.000095884 0.000028448 -0.000042519 0.000018757 -0.000025379 -0.000075033 0.000035341 0.000029899 -0.000104523 0.000095358 0.000273443 -0.000039820 0.000115535 0.000049759 -0.000116132 0.000078529 -0.000058053 0.000042370 0.000004295 0.000014551 -0.000023079 -0.000037110 -0.000048715 -0.000042190 0.000028387 0.000042360 -0.000006618 0.000168047 -0.000031762 -0.000092178 0.000024359 0.000198348 0.000052044 -0.000051073 0.000031081 -0.000051883 -0.000074985 -0.000072111 -0.000073016 -0.000006975 -0.000002835 -0.000007261 0.000031059 0.000002972 -0.000002589 -0.000066942 0.000071623 0.000015934 -0.000025983 0.000001360 0.000010713 -0.000010314 0.000035456 0.000002233 0.000003324 0.000019311 -0.000006208 0.000042006 -0.000005805 0.000038849 -0.000008105 -0.000022702 0.000004656 -0.000011243 0.000013136 0.000030934 -0.000040169 0.000002467 0.000000775 -0.000017561 0.000000933 0.000044023 0.000026792 -0.000001832 0.000026978 0.000032649 0.000021993 0.000027347 -0.000029864 0.000001318 0.000023628 0.000014085 -0.000006528 0.000030423 -0.000035992 0.000011012 -0.000018044 -0.000025789 320.18630639999975 AuxInfo=1/0/N:17,23,20,16,24,22,18,10,15,21,12,11,9,13,14,19,2,1,8,7,6,4,5,3/CRV:3.3,4.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,22.1,23.1/rA:39FFOO1O1NNN2C3CC3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s7s9;s6;s11;s8s9;s4s7s12;s6s8;s11;s7;s12;s3s5s13;s16;s1s18s20;s3;s22;s2s23;s10;s10;s15;s16;s17;s17;s17;s18;s20;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000131623 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H15F2N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.18630639999975 0 1 AuxInfo=1/0/N:17,23,20,16,24,22,18,10,15,21,12,11,9,13,14,19,2,1,8,7,6,4,5,3/CRV:3.3,4.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,22.1,23.1/rA:39FFOO1O1NNN2C3CC3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s7s9;s6;s11;s8s9;s4s7s12;s6s8;s11;s7;s12;s3s5s13;s16;s1s18s20;s3;s22;s2s23;s10;s10;s15;s16;s17;s17;s17;s18;s20;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23860.inp" -scrdir="/scratch/" chk=000131623-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 000131623 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 19 19 16 16 16 14 14 14 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 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000301 0.000074 0.035675 0.006975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.839217e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1977.8038743052 270 636 270 87 87 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 39 39 39 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 0 320.18630639999975 AuxInfo=1/0/N:17,23,20,16,24,22,18,10,15,21,12,11,9,13,14,19,2,1,8,7,6,4,5,3/CRV:3.3,4.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,22.1,23.1/rA:39FFOO1O1NNN2C3CC3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s7s9;s6;s11;s8s9;s4s7s12;s6s8;s11;s7;s12;s3s5s13;s16;s1s18s20;s3;s22;s2s23;s10;s10;s15;s16;s17;s17;s17;s18;s20;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.250008 0.000000 10.182186 4.296388 0.000000 5.023158 11.488941 7.543904 0.000000 9.410014 5.331840 2.331861 6.261584 0.000000 5.629155 8.757843 4.580253 4.239959 4.315756 0.000000 6.058415 9.339641 5.570052 2.329787 4.034892 3.062793 0.000000 7.789805 6.997524 2.823429 6.054127 3.714662 2.272961 4.572367 0.000000 6.574624 7.762533 3.716327 4.310920 2.980944 1.399775 2.452822 2.313567 0.000000 6.409809 8.335760 4.650817 3.688981 3.125997 2.507769 1.484648 3.795132 1.497183 0.000000 4.196185 10.134752 5.996924 3.673883 5.489783 1.434356 3.163096 3.657906 2.517652 2.978717 0.000000 3.714193 10.855004 6.761070 2.410898 5.832528 2.502702 2.504405 4.727803 3.099520 2.916461 1.428814 0.000000 7.804997 6.564680 2.382348 5.478181 2.419599 2.233225 3.612966 1.411738 1.405199 2.677476 3.627304 4.403832 0.000000 4.880896 10.520838 6.546598 1.273203 5.289730 3.105813 1.385811 5.010312 3.119893 2.515851 2.642566 1.522832 4.378220 0.000000 6.549433 8.301834 4.119985 5.391903 4.598404 1.409055 4.282589 1.337330 2.257370 3.679184 2.552145 3.767996 2.187144 4.365121 0.000000 3.688970 10.931026 6.865455 4.807457 6.629501 2.441305 4.551697 4.302366 3.684638 4.255504 1.418742 2.471604 4.595212 3.914906 3.043700 0.000000 7.295133 9.253443 5.821902 2.810762 4.049544 4.332862 1.476026 5.417739 3.501696 2.534294 4.592119 3.869956 4.330130 2.477096 5.380537 5.995998 0.000000 2.412855 12.238803 8.160854 2.812924 7.202076 3.775217 3.664662 6.022293 4.483902 4.182967 2.443526 1.418526 5.791235 2.473106 4.940442 2.818810 4.902216 0.000000 9.118792 5.274015 1.386611 6.336902 1.264601 3.660862 4.253040 2.558568 2.547957 3.294955 5.000548 5.607435 1.472673 5.306065 3.612126 6.018990 4.555034 7.009944 0.000000 2.415853 12.298246 8.243500 5.026797 7.855366 3.743200 5.279667 5.697357 4.907725 5.204555 2.457387 2.865185 5.937508 4.378423 4.421411 1.405884 6.705685 2.461253 7.339256 0.000000 1.404292 12.867154 8.780492 4.171150 8.067896 4.224984 4.884887 6.397396 5.192767 5.137620 2.791895 2.438555 6.404357 3.778647 5.176257 2.408724 6.210012 1.398715 7.731604 1.406438 0.000000 11.528890 2.969911 1.490391 8.603271 2.738307 5.982736 6.544371 4.313677 4.975351 5.652735 7.373660 8.032653 3.751393 7.660203 5.606021 8.291951 6.536137 9.439786 2.436375 9.655207 10.134791 0.000000 12.555779 2.443496 2.408648 9.832242 4.230315 6.935227 7.876042 4.948175 6.124750 6.992991 8.363852 9.161082 4.779059 8.898042 6.285154 9.146168 7.921502 10.561574 3.700632 10.543070 11.152563 1.529469 0.000000 13.975472 1.470748 3.796178 11.050644 5.208285 8.373744 9.047913 6.453810 7.467953 8.187075 9.792567 10.521166 6.174997 10.154489 7.790067 10.615511 8.929443 11.929396 4.954644 12.005638 12.574747 2.535177 1.526211 0.000000 5.873523 8.940967 5.403427 3.984388 3.913342 2.803488 2.132022 4.378267 2.154748 1.107934 2.892943 2.808312 3.397215 2.791089 4.075006 3.959438 3.302317 3.849655 4.084841 4.754845 4.673673 6.406940 7.729670 8.921235 0.000000 7.455827 7.613302 4.299759 4.435752 2.364802 3.398595 2.111934 4.167060 2.119492 1.099962 4.051366 3.994757 2.833456 3.394970 4.370739 5.296746 2.543170 5.228621 2.918328 6.275502 6.210600 5.059346 6.498479 7.559924 1.791577 0.000000 6.420967 9.071741 4.973233 5.881080 5.663594 2.195615 5.120472 2.158882 3.295009 4.649602 2.882402 4.162972 3.245515 4.964546 1.086859 2.932228 6.257771 5.130232 4.628533 4.207087 5.126540 6.461408 6.971128 8.494982 4.952107 5.414307 0.000000 4.577509 10.569987 6.612164 5.769229 6.705806 2.641943 5.266431 3.981375 3.902302 4.742780 2.176006 3.457724 4.525189 4.810565 2.766212 1.094081 6.689711 3.912693 5.945723 2.166846 3.405271 8.059176 8.771343 10.259530 4.487439 5.695572 2.455359 0.000000 8.090999 8.374569 5.029890 3.633125 3.362761 4.384110 2.126312 4.991136 3.403885 2.781459 4.956300 4.498642 3.880349 3.225756 5.198282 6.372622 1.104739 5.678293 3.869446 7.249649 6.919122 5.648485 7.003429 7.969374 3.761134 2.554895 6.120279 6.930511 0.000000 7.738712 9.358637 6.272855 3.498304 4.220735 5.058601 2.132903 6.151255 4.099532 2.860542 5.269511 4.500804 4.935229 3.180262 6.172497 6.632496 1.105624 5.418121 4.969397 7.281399 6.726111 6.827383 8.290069 9.187607 3.409269 2.583801 7.099805 7.334486 1.797156 0.000000 7.207922 10.173800 6.681302 2.315296 5.056802 4.891296 2.098795 6.087566 4.295594 3.444173 4.958119 4.032935 5.149206 2.516242 5.922974 6.327350 1.100182 4.870648 5.476693 6.889797 6.236498 7.418548 8.747574 9.757566 4.131562 3.614706 6.686994 7.111800 1.805915 1.797015 0.000000 2.656401 12.888637 8.861394 2.498427 7.708832 4.664642 3.868747 6.885714 5.196700 4.659090 3.433620 2.170543 6.534782 2.614088 5.874283 3.911281 4.875484 1.093227 7.652168 3.449838 2.174679 10.071674 11.258306 12.579178 4.358800 5.618426 6.111291 5.005309 5.773572 5.304426 4.656919 0.000000 2.647303 12.990201 9.003566 6.080921 8.762450 4.627820 6.361201 6.393893 5.836098 6.209573 3.456870 3.958128 6.769609 5.469824 5.109875 2.187734 7.794486 3.444915 8.183411 1.093177 2.175301 10.431962 11.237402 12.714824 5.707033 7.260358 4.730304 2.521449 8.323970 8.356473 7.981089 4.343401 0.000000 11.721827 3.407850 2.123667 8.360263 2.685187 6.265933 6.369930 4.780502 5.173372 5.680394 7.616533 8.106326 4.072215 7.533740 6.017475 8.665562 6.121987 9.519872 2.701884 9.993533 10.340265 1.106343 2.203989 2.834838 6.542797 5.008572 6.909050 8.553392 5.145894 6.395506 6.940931 10.052963 10.841672 0.000000 11.668849 2.675582 2.126785 8.890418 2.700709 6.261586 6.697737 4.802300 5.160925 5.661104 7.595494 8.233243 4.076247 7.886433 6.030286 8.490851 6.714984 9.610993 2.710344 9.825454 10.295002 1.103737 2.196155 2.827508 6.282773 4.953485 6.938477 8.262432 5.919169 6.845365 7.683416 10.236004 10.589596 1.792302 0.000000 12.513307 3.395920 2.630228 9.707140 4.623565 6.895612 7.925120 4.811999 6.212936 7.190593 8.326185 9.124766 4.839926 8.849872 6.126472 9.106460 7.953333 10.521960 3.944834 10.501541 11.111223 2.166785 1.107334 2.154174 8.008676 6.803498 6.717383 8.735323 6.994163 8.447207 8.678636 11.214526 11.195796 2.538989 3.101530 0.000000 12.445987 2.685554 2.621513 10.149488 4.624014 6.874441 8.175431 4.816209 6.187101 7.161615 8.289549 9.220229 4.827847 9.134826 6.121058 8.923229 8.403804 10.586818 3.938710 10.324438 11.051479 2.165042 1.104520 2.164937 7.784904 6.751550 6.729160 8.434111 7.567033 8.780179 9.267529 11.361221 10.934925 3.105333 2.537061 1.779787 0.000000 14.234091 2.073946 4.147453 10.959586 5.230892 8.670435 9.006671 6.864028 7.684173 8.280972 10.071210 10.672657 6.456097 10.152662 8.186056 11.004465 8.709890 12.089756 5.156045 12.375937 12.838799 2.788773 2.201546 1.106385 9.089460 7.589158 8.939156 10.744087 7.699767 8.938658 9.484760 12.661044 13.149269 2.637698 3.151287 2.566947 3.105279 0.000000 14.735729 2.075860 4.595181 11.937311 6.226220 9.113195 9.989904 7.068157 8.310064 9.129747 10.543899 11.345880 6.967462 11.043179 8.399840 11.289634 9.913529 12.748194 5.853615 12.691564 13.332561 3.502116 2.188510 1.104179 9.857847 8.559895 9.007153 10.859398 8.943036 10.221461 10.713883 13.435525 13.350953 3.848318 3.842495 2.503170 2.516005 1.813879 0.000000 C16H15F2N3O3 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 0 320.18630639999975 AuxInfo=1/0/N:17,23,20,16,24,22,18,10,15,21,12,11,9,13,14,19,2,1,8,7,6,4,5,3/CRV:3.3,4.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,22.1,23.1/rA:39FFOO1O1NNN2C3CC3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s7s9;s6;s11;s8s9;s4s7s12;s6s8;s11;s7;s12;s3s5s13;s16;s1s18s20;s3;s22;s2s23;s10;s10;s15;s16;s17;s17;s17;s18;s20;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6000759 0.0911608 0.0821447 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= 15225 NPrTT= 79155 LenC2= 12200 LenP2D= 38507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.75D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 248 248 248 249 249 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1206.50706003383 -1205.77259326026 0.734466773570 -1206.42949290939 -0.656899649137 -1206.74987404232 -0.320381132923 -1206.83575218651 -0.085878144190 -1206.86751274466 -0.031760558155 -1206.87623396970 -0.008721225035 -1206.87773246120 -0.001498491506 -1206.87801891070 -0.000286449497 -1206.87806049847 -0.000041587767 -1206.87806468021 -0.000004181740 -1206.87797746037 0.000087219840 -1206.87797660569 0.000000854678 -1206.87797796003 -0.000001354337 -1206.87797807010 -0.000000110070 -1206.87797817879 -0.000000108690 -1206.87797818770 -0.000000008912 -1206.87797818789 -0.000000000191 -1206.87797818788 0.000000000014 -1206.87797818789 -0.000000000010 -1206.87797819 20 1.201399053706e+03 -6.780501450818e+03 2.394420544618e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441537. IVT= 241012 IEndB= 241012 NGot= 939524096 MDV= 270033680 LenX= 270033680 LenY= 269960339 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= 36585 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679212297. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 5.99D+02 8.74D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 2.21D+02 2.81D+00. 117 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 7.35D-01 8.33D-02. 117 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 6.10D-04 2.24D-03. 97 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 1.27D-07 2.15D-05. 19 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.37D-11 3.30D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 3.57D-15 7.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 587 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.477 12.817 201.113 -4.784 5.755 118.698 526.923 6.109 402.647 1.104 20.749 219.952 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3873S 2017-07-16T07:10:41.000+02:00 -24.29328 -24.24436 -18.81088 -18.76452 -18.74568 -14.09783 -14.05540 -14.01694 -10.03940 -10.01933 -10.01618 -9.99634 -9.98040 -9.98007 -9.97597 -9.96859 -9.96349 -9.96102 -9.95651 -9.95298 -9.95019 -9.94351 -9.93389 -9.91621 -1.12308 -1.06124 -1.01418 -0.97654 -0.96099 -0.93396 -0.87728 -0.85970 -0.81400 -0.74724 -0.73690 -0.73398 -0.71196 -0.68013 -0.66039 -0.64963 -0.61587 -0.61158 -0.59009 -0.55653 -0.54882 -0.54021 -0.52299 -0.50595 -0.49687 -0.47562 -0.46602 -0.46022 -0.45540 -0.44231 -0.43859 -0.43472 -0.43270 -0.42380 -0.42006 -0.41532 -0.41167 -0.40188 -0.39477 -0.38935 -0.38563 -0.38110 -0.37593 -0.37334 -0.36015 -0.35909 -0.35259 -0.34869 -0.33731 -0.33007 -0.32554 -0.30825 -0.28999 -0.28793 -0.28439 -0.27016 -0.26133 -0.24877 -0.24291 -0.23397 -0.23290 -0.22227 -0.21735 -0.09823 -0.09018 -0.07218 -0.03652 -0.01930 0.02290 0.02968 0.03889 0.04669 0.05956 0.07351 0.07794 0.08024 0.09061 0.09550 0.09708 0.10670 0.11272 0.11600 0.12406 0.12658 0.12928 0.13310 0.13958 0.14538 0.14856 0.15117 0.15778 0.15954 0.16713 0.17578 0.17887 0.19009 0.19359 0.20383 0.20766 0.21340 0.22259 0.22507 0.22586 0.24122 0.24964 0.25332 0.25614 0.26091 0.26644 0.26762 0.27100 0.27624 0.28250 0.28863 0.29540 0.29949 0.30322 0.30613 0.30871 0.32095 0.32711 0.32794 0.33481 0.33942 0.34031 0.35120 0.35318 0.36267 0.36953 0.37532 0.37828 0.38694 0.39432 0.40176 0.41245 0.41338 0.42519 0.43040 0.43602 0.43861 0.45120 0.45578 0.46368 0.46917 0.47361 0.48309 0.48755 0.50122 0.50525 0.51457 0.53063 0.53718 0.55893 0.57304 0.58217 0.59088 0.60425 0.62429 0.64697 0.65120 0.67368 0.68333 0.69832 0.70947 0.71908 0.74860 0.76102 0.76965 0.78144 0.79994 0.80585 0.82500 0.83642 0.84639 0.84810 0.86293 0.87187 0.87834 0.88362 0.88850 0.91115 0.91976 0.93123 0.93571 0.94092 0.94931 0.95862 0.96835 0.97313 0.98907 0.99338 1.00597 1.02036 1.03950 1.04665 1.07236 1.07752 1.09225 1.10137 1.10371 1.12876 1.13611 1.14627 1.15397 1.17007 1.17538 1.17761 1.19892 1.21553 1.28059 1.28530 1.33955 1.34849 1.40641 1.43373 1.45343 1.48993 1.67682 1.68909 1.76405 1.83655 1.92568 22.23437 22.36285 22.44076 22.45428 22.47060 22.52693 22.53358 22.53934 22.56109 22.56750 22.60955 22.62687 22.63671 22.65521 22.71118 22.74168 31.46851 31.48708 31.54016 41.51334 41.54914 41.55482 52.93907 52.97440 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 F F O O O N N N 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 -0.193254 -0.249214 -0.238149 -0.277410 -0.277649 -0.272431 -0.114955 -0.026452 0.362391 -0.568832 0.340845 0.157769 -0.190791 0.159812 -0.260309 -0.316993 -0.624658 -0.505005 0.201041 -0.380589 0.346766 -0.230437 -0.417286 -0.207538 0.267855 0.300035 0.277960 0.261348 0.247386 0.234947 0.277455 0.306223 0.268104 0.219018 0.252258 0.218635 0.245341 0.195063 0.211699 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F O O O N N N C C C C C C C C C C C C C C C C -0.193254 -0.249214 -0.238149 -0.277410 -0.277649 -0.272431 -0.114955 -0.026452 0.362391 -0.000942 0.340845 0.157769 -0.190791 0.159812 0.017651 -0.055645 0.135131 -0.198782 0.201041 -0.112485 0.346766 0.240839 0.046690 0.199223 0.00000 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462.6809 488.0820 513.3968 545.3900 593.6820 613.5946 635.2208 654.0781 657.0553 686.9045 713.4422 730.1453 757.1438 767.7380 772.0080 789.2186 805.0980 825.4700 834.7815 868.1388 884.0286 903.5761 909.3732 936.3043 949.5427 953.3329 971.0179 1025.8926 1040.2794 1068.5634 1088.6243 1109.9293 1115.8057 1121.5930 1139.0008 1147.0811 1161.6651 1178.6912 1193.9939 1212.5865 1219.5011 1244.9197 1246.9022 1270.6357 1273.8005 1277.3282 1313.7394 1327.8996 1344.5961 1369.8550 1373.9220 1383.5921 1391.6617 1397.0121 1411.0757 1422.6582 1449.8116 1450.9962 1469.1335 1471.0463 1478.4406 1480.7336 1483.2549 1488.4495 1553.7771 1569.1539 1589.0370 1597.5303 1619.1244 2984.5298 2986.8948 3004.8165 3008.4690 3013.3506 3065.3101 3067.9534 3083.9527 3093.8957 3105.8072 3126.3808 3158.2221 3181.4216 3185.1650 3241.2518 8.1459 4.5113 5.9524 6.9396 7.0193 7.0983 3.3233 5.5743 5.9334 1.1240 4.0937 3.6224 4.9380 5.6165 3.5417 5.2514 5.4872 4.5614 4.9026 4.6969 5.0082 3.9146 6.3155 5.9943 5.3324 3.9570 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