Gaussian 09 GINC-KIMIK2064 CBGUSER 000092433 EM64L-G09RevD.01 20-Jun-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 399.70499999999976 0 1 AuxInfo=1/0/N:26,27,20,19,18,17,25,15,23,24,16,14,22,21,1,9,12,13,11,10,8,5,3,4,6,7,2/E:(1,2)(9,10)(17,18)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,22.1,23.1,24.1/rA:40ClSO1O1O1OONN2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;;;;;;s2;;;;s2s8;s8s9;s1s9s14;s8;s15;s17;s18s19;s5s10s11;s11s12s13;s6s12;s7s13;s23s24;s6;s7;s17;s18;s10;s19;s20;s11;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26080.inp" -scrdir="/scratch/" chk=000092433.chk nprocshared=4 mem=3GB #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 000092433 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 35 32 16 16 16 16 16 14 14 14 14 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 0 0 0 0 0 0 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 2 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 23 24 25 26 26 26 27 27 27 16 3 4 10 14 21 23 26 24 27 14 15 17 15 16 21 30 21 22 33 22 23 22 24 16 18 19 28 20 29 20 31 32 25 25 34 35 36 37 38 39 40 1.7038 1.4448 1.445 1.7019 1.7692 1.2251 1.3697 1.4229 1.3698 1.4229 1.3712 1.3924 1.3921 1.3173 1.372 1.4346 1.0279 1.3841 1.4142 1.0162 1.3418 1.3493 1.3419 1.3492 1.375 1.4259 1.3429 1.0814 1.3472 1.0842 1.4542 1.0832 1.0846 1.3797 1.3799 1.0828 1.0952 1.094 1.0953 1.094 1.0952 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 10 23 24 14 14 15 15 2 2 21 21 21 22 22 22 2 2 8 8 8 9 1 1 9 8 8 19 15 15 20 17 17 20 18 18 19 5 5 10 11 11 12 6 6 12 7 7 13 23 23 24 6 6 6 35 35 36 7 7 7 38 38 39 2 2 2 2 2 2 6 7 8 8 8 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 4 10 14 10 14 14 26 27 15 17 17 16 21 30 30 22 33 33 23 24 8 16 16 9 18 18 9 14 14 19 28 28 20 29 29 20 31 31 19 32 32 10 11 11 12 13 13 12 25 25 13 25 25 24 34 34 35 36 37 36 37 37 38 39 40 39 40 40 122.4075 110.1852 103.4105 109.9144 101.8873 107.5806 116.762 116.7592 106.8527 129.5414 123.6059 105.2462 125.3594 116.8517 117.4476 128.0176 117.3933 114.589 114.5419 114.5349 123.2178 131.4995 105.2827 111.2458 117.0099 131.7443 121.9804 126.647 111.3726 119.0319 119.5608 121.407 119.6822 119.4143 120.9035 119.1037 121.9082 118.9879 121.5664 120.7465 117.6871 121.5508 126.9319 111.5168 116.1178 116.1058 127.7764 117.0562 119.1941 123.7497 117.0575 119.1893 123.7532 115.6439 122.1831 122.173 111.0144 107.9263 111.0079 107.9391 110.8641 107.9415 107.9308 111.0079 111.0056 107.9616 107.9548 110.8351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 14 14 3 3 4 4 10 10 26 26 23 23 23 27 27 24 24 24 15 15 17 17 14 14 17 17 14 14 15 15 16 16 15 15 2 2 30 30 22 22 33 33 21 21 33 33 23 23 22 22 24 24 22 22 2 2 8 8 8 8 9 9 8 8 28 28 15 15 29 29 17 17 31 31 6 6 12 12 7 7 13 13 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 10 10 10 10 10 10 14 14 14 14 14 14 23 23 26 26 26 24 24 27 27 27 14 14 14 14 15 15 15 15 17 17 17 17 15 15 16 16 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 22 22 24 24 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 21 30 21 30 21 30 8 16 8 16 8 16 12 25 35 36 37 13 25 38 39 40 2 16 2 16 9 18 9 18 19 28 19 28 8 18 1 14 5 11 5 11 5 10 5 10 12 13 12 13 11 13 6 25 11 12 7 25 1 9 1 9 20 29 20 29 20 31 20 31 19 32 19 32 18 32 18 32 24 34 24 34 23 34 23 34 -52.0694 134.8356 170.1558 -2.9393 59.9978 -113.0972 176.626 -3.402 -55.551 124.421 60.0328 -119.9952 0.0105 179.9951 -61.8954 -179.9985 61.8992 -0.0141 -179.999 -179.9784 61.8922 -61.8586 179.9889 0.0106 -0.0068 -179.985 -0.0003 179.9862 179.9957 -0.0178 179.9939 -0.2366 -0.0011 179.7684 -0.0102 -179.9941 179.9071 0.0174 4.4259 -175.3373 177.4838 -2.2794 0.0031 179.7507 -179.9057 -0.1582 -179.9109 0.0634 0.0001 179.9744 179.9927 0.0219 179.9915 0.0077 -179.9999 -0.0291 -179.9768 0.0073 0.1233 -179.9933 -179.901 -0.0176 0.012 -179.9781 179.9951 0.0051 0.0246 179.8831 -179.7405 0.118 0.0112 -179.9904 -179.9989 -0.0005 -0.0304 179.9711 -179.8931 0.1085 179.991 0.0088 -0.0255 179.9923 -179.9988 -0.0166 0.0174 179.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 240 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 40 40 40 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= 19306 NPrTT= 98507 LenC2= 15240 LenP2D= 45805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 8.74D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00310 0.00734 0.01059 0.01290 0.01379 0.01424 0.01524 0.01605 0.01725 0.01731 0.01880 0.01963 0.02077 0.02091 0.02094 0.02133 0.02241 0.02303 0.02318 0.02331 0.02354 0.02356 0.02363 0.02386 0.02443 0.02513 0.02784 0.03983 0.04382 0.05282 0.09123 0.10180 0.10279 0.10783 0.10814 0.10853 0.13488 0.14263 0.15076 0.15600 0.15930 0.15986 0.15999 0.16000 0.16002 0.16003 0.16009 0.16024 0.16070 0.16282 0.17181 0.19240 0.21225 0.21979 0.22490 0.22627 0.23639 0.24107 0.24652 0.24770 0.24909 0.24985 0.25000 0.25000 0.25007 0.25019 0.25103 0.25341 0.25920 0.26353 0.26800 0.27382 0.29671 0.34151 0.34208 0.34216 0.34217 0.34353 0.34508 0.34669 0.35464 0.35510 0.35606 0.35668 0.35801 0.36355 0.38550 0.40023 0.41077 0.41797 0.42032 0.43094 0.43624 0.44976 0.45573 0.46163 0.47298 0.47825 0.48520 0.50050 0.51004 0.51372 0.51834 0.52485 0.53478 0.54168 0.54890 0.56032 0.57318 0.58591 0.63484 0.88021 0.93821 RFO step: Lambda=-1.07051402D-07. 1 2 3 0.00209133 0.00000105 0.00000000 0.00000223 0.00000217 0.00000217 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 3.33836 3.04231 3.08872 3.51518 3.42835 2.36677 2.60576 2.79457 2.59818 2.80772 2.66229 2.70563 2.62586 2.58987 2.57763 2.67192 1.94145 2.66908 2.66049 1.93358 2.58721 2.57837 2.55169 2.58031 2.66983 2.67636 2.62627 2.06330 2.64165 2.06409 2.70598 2.06478 2.06687 2.67114 2.66989 2.05759 2.08427 2.07744 2.08460 2.07729 2.08184 2.08374 2.11578 1.93987 1.92226 1.72925 1.90964 1.81731 2.04748 2.03876 1.83959 2.31246 2.13081 1.84755 2.12515 1.93774 2.18256 2.23136 2.08110 1.96618 2.01391 2.02003 2.12846 2.30061 1.85243 1.93659 2.07534 2.27126 2.11288 2.22173 1.94858 2.06653 2.03977 2.17630 2.07996 2.05984 2.14338 2.11323 2.06505 2.10482 2.10016 2.09525 2.08773 2.13263 2.21477 1.93573 1.97488 2.09180 2.21630 2.08268 2.04968 2.15081 2.07025 2.06202 2.15092 2.01402 2.13284 2.13633 1.93074 1.81814 1.93055 1.93924 1.90631 1.93793 1.81583 1.93123 1.92249 1.95212 1.94177 1.89965 -0.98525 1.87831 3.05240 -0.36723 1.08388 -2.33575 -2.89680 0.31621 -0.52983 2.68317 1.30524 -1.76494 -0.01186 3.12395 -1.03556 -3.12066 1.07906 0.01783 -3.12360 3.01896 0.91971 -1.18155 -3.08843 -0.00222 0.08090 -3.11608 -0.00278 -3.14124 3.11468 -0.02378 3.13819 0.03158 0.02815 -3.07846 0.00673 -3.13844 3.13428 -0.00827 -0.38280 2.77003 3.07709 -0.05326 -0.28326 2.84643 2.74786 -0.40563 2.96419 -0.19791 -0.07297 3.04812 3.13239 0.01306 -3.13777 0.00995 3.13559 -0.02960 -3.11721 0.02422 -0.05745 3.08517 -3.13598 0.00664 0.00373 -3.14080 -3.13404 0.00462 -0.01304 -3.14096 3.09060 -0.03733 0.01068 -3.14085 -3.12783 0.00383 -0.00625 -3.13795 3.12136 -0.01034 3.13405 -0.00889 -0.01356 3.12669 3.13689 -0.00336 -0.00454 3.13840 0.00004 -0.00009 0.00016 -0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00006 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00007 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00002 0.00001 -0.00004 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 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0.00023 -0.00026 -0.00024 -0.00025 0.00013 0.00016 0.00021 0.00024 0.00021 0.00005 -0.00019 0.00025 0.00002 0.00012 0.00010 -0.00006 -0.00008 -0.00015 -0.00010 0.00008 0.00014 0.00000 0.00002 0.00006 -0.00013 0.00015 0.00024 -0.00066 -0.00057 0.00028 0.00018 -0.00006 -0.00015 0.00021 -0.00004 0.00052 0.00027 -0.00012 0.00015 0.00007 -0.00014 0.00022 -0.00007 -0.00001 -0.00004 -0.00028 -0.00007 0.00000 0.00020 0.00002 -0.00003 0.00000 -0.00005 -0.00004 -0.00001 -0.00009 -0.00007 0.00002 0.00004 0.00007 0.00009 -0.00002 -0.00004 -0.00004 -0.00006 -0.00015 -0.00013 0.00006 0.00007 0.00001 0.00000 0.00004 0.00003 0.00018 -0.00023 0.00024 -0.00037 0.00015 -0.00003 -0.00005 -0.00007 0.00001 -0.00010 0.00000 -0.00015 0.00005 0.00017 -0.00003 0.00011 -0.00001 -0.00011 0.00003 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00014 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00019 0.00018 0.00002 0.00012 0.00007 -0.00020 0.00003 0.00007 0.00004 -0.00007 0.00002 -0.00010 0.00031 0.00004 -0.00030 0.00008 0.00008 -0.00014 -0.00001 -0.00003 -0.00013 0.00014 -0.00002 0.00000 0.00005 -0.00004 0.00001 -0.00010 0.00009 -0.00005 -0.00002 0.00007 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00009 -0.00007 -0.00003 -0.00006 0.00002 0.00003 -0.00004 0.00006 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00006 -0.00007 -0.00003 0.00005 0.00004 -0.00001 -0.00006 0.00001 0.00005 0.00001 0.00008 -0.00006 0.00002 -0.00009 -0.00058 -0.00044 -0.00052 -0.00038 -0.00059 -0.00045 -0.00062 -0.00019 -0.00080 -0.00037 -0.00073 -0.00030 0.00003 0.00017 -0.00054 -0.00054 -0.00061 0.00015 0.00020 0.00095 0.00098 0.00104 0.00028 -0.00004 0.00072 0.00040 0.00006 0.00010 -0.00033 -0.00029 -0.00022 -0.00019 0.00028 0.00031 -0.00005 -0.00010 -0.00012 0.00002 0.00022 0.00046 -0.00002 0.00023 0.00099 0.00074 0.00121 0.00096 0.00096 0.00078 0.00074 0.00056 -0.00006 0.00013 0.00000 -0.00015 0.00020 -0.00001 -0.00005 -0.00010 -0.00022 -0.00037 0.00016 0.00001 0.00012 0.00003 0.00017 0.00008 -0.00012 -0.00008 -0.00015 -0.00011 0.00004 0.00005 0.00013 0.00014 -0.00004 -0.00005 -0.00008 -0.00009 -0.00009 -0.00008 0.00006 0.00006 0.00003 0.00002 0.00008 0.00007 3.33854 3.04208 3.08895 3.51481 3.42850 2.36674 2.60571 2.79450 2.59818 2.80762 2.66228 2.70548 2.62591 2.59004 2.57760 2.67203 1.94144 2.66897 2.66053 1.93359 2.58722 2.57838 2.55166 2.58031 2.66970 2.67635 2.62629 2.06330 2.64167 2.06407 2.70595 2.06478 2.06686 2.67112 2.66989 2.05759 2.08428 2.07742 2.08459 2.07728 2.08185 2.08374 2.11559 1.94005 1.92227 1.72937 1.90972 1.81711 2.04751 2.03883 1.83963 2.31239 2.13084 1.84746 2.12546 1.93778 2.18226 2.23144 2.08118 1.96603 2.01390 2.02000 2.12833 2.30075 1.85241 1.93658 2.07538 2.27121 2.11289 2.22163 1.94867 2.06648 2.03975 2.17637 2.07992 2.05988 2.14338 2.11324 2.06504 2.10483 2.10017 2.09522 2.08775 2.13272 2.21470 1.93570 1.97482 2.09182 2.21634 2.08264 2.04973 2.15079 2.07025 2.06200 2.15093 2.01403 2.13290 2.13626 1.93071 1.81819 1.93059 1.93922 1.90625 1.93794 1.81588 1.93125 1.92256 1.95206 1.94180 1.89955 -0.98583 1.87787 3.05188 -0.36761 1.08329 -2.33619 -2.89741 0.31602 -0.53063 2.68280 1.30451 -1.76524 -0.01183 3.12413 -1.03610 -3.12120 1.07845 0.01799 -3.12340 3.01991 0.92069 -1.18051 -3.08814 -0.00226 0.08162 -3.11568 -0.00272 -3.14114 3.11436 -0.02407 3.13797 0.03139 0.02843 -3.07815 0.00669 -3.13854 3.13416 -0.00825 -0.38258 2.77050 3.07707 -0.05304 -0.28227 2.84717 2.74907 -0.40468 2.96514 -0.19713 -0.07224 3.04868 3.13233 0.01319 -3.13777 0.00980 3.13579 -0.02961 -3.11726 0.02412 -0.05767 3.08480 -3.13582 0.00666 0.00384 -3.14077 -3.13388 0.00470 -0.01315 -3.14104 3.09045 -0.03744 0.01072 -3.14080 -3.12770 0.00396 -0.00630 -3.13800 3.12128 -0.01043 3.13396 -0.00897 -0.01350 3.12675 3.13692 -0.00333 -0.00446 3.13847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000019 0.007559 0.002091 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.327221e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 2 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 23 24 25 26 26 26 27 27 27 16 3 4 10 14 21 23 26 24 27 14 15 17 15 16 21 30 21 22 33 22 23 22 24 16 18 19 28 20 29 20 31 32 25 25 34 35 36 37 38 39 40 1.7666 1.6099 1.6345 1.8602 1.8142 1.2524 1.3789 1.4788 1.3749 1.4858 1.4088 1.4318 1.3895 1.3705 1.364 1.4139 1.0274 1.4124 1.4079 1.0232 1.3691 1.3644 1.3503 1.3654 1.4128 1.4163 1.3898 1.0919 1.3979 1.0923 1.4319 1.0926 1.0937 1.4135 1.4128 1.0888 1.1029 1.0993 1.1031 1.0993 1.1017 1.1027 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 3 3 3 4 4 10 23 24 14 14 15 15 2 2 21 21 21 22 22 22 2 2 8 8 8 9 1 1 9 8 8 19 15 15 20 17 17 20 18 18 19 5 5 10 11 11 12 6 6 12 7 7 13 23 23 24 6 6 6 35 35 36 7 7 7 38 38 39 2 2 2 2 2 2 6 7 8 8 8 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 4 10 14 10 14 14 26 27 15 17 17 16 21 30 30 22 33 33 23 24 8 16 16 9 18 18 9 14 14 19 28 28 20 29 29 20 31 31 19 32 32 10 11 11 12 13 13 12 25 25 13 25 25 24 34 34 35 36 37 36 37 37 38 39 40 39 40 40 121.2253 111.1464 110.1371 99.0788 109.4146 104.1242 117.312 116.8121 105.4009 132.494 122.0866 105.857 121.7622 111.0243 125.0513 127.8474 119.238 112.6536 115.3883 115.7394 121.9519 131.8155 106.1364 110.9582 118.9081 130.1335 121.0591 127.2955 111.6454 118.4037 116.87 124.6928 119.1731 118.0203 122.8064 121.0793 118.3187 120.5973 120.3303 120.0491 119.6182 122.1906 126.8969 110.909 113.152 119.8512 126.9848 119.3289 117.4379 123.2323 118.6166 118.1449 123.2385 115.3946 122.2027 122.4026 110.6232 104.1717 110.6126 111.11 109.2235 111.0351 104.0395 110.6516 110.1504 111.8482 111.2555 108.8417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 14 14 3 3 4 4 10 10 26 26 23 23 23 27 27 24 24 24 15 15 17 17 14 14 17 17 14 14 15 15 16 16 15 15 2 2 30 30 22 22 33 33 21 21 33 33 23 23 22 22 24 24 22 22 2 2 8 8 8 8 9 9 8 8 28 28 15 15 29 29 17 17 31 31 6 6 12 12 7 7 13 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 10 10 10 10 10 10 14 14 14 14 14 14 23 23 26 26 26 24 24 27 27 27 14 14 14 14 15 15 15 15 17 17 17 17 15 15 16 16 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 22 22 24 24 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 21 30 21 30 21 30 8 16 8 16 8 16 12 25 35 36 37 13 25 38 39 40 2 16 2 16 9 18 9 18 19 28 19 28 8 18 1 14 5 11 5 11 5 10 5 10 12 13 12 13 11 13 6 25 11 12 7 25 1 9 1 9 20 29 20 29 20 31 20 31 19 32 19 32 18 32 18 32 24 34 24 34 23 34 23 -56.4508 107.6191 174.8895 -21.0406 62.1015 -133.8286 -165.9742 18.1174 -30.357 153.7345 74.7847 -101.1238 -0.6798 178.9894 -59.3331 -178.8007 61.8256 1.0218 -178.9692 172.9736 52.6954 -67.6981 -176.9538 -0.1272 4.635 -178.5384 -0.1591 -179.9798 178.4583 -1.3625 179.8048 1.8096 1.6128 -176.3825 0.3858 -179.8194 179.5811 -0.4737 -21.9329 158.7113 176.3042 -3.0516 -16.2298 163.0885 157.4406 -23.2411 169.8353 -11.3394 -4.1811 174.6442 179.4729 0.7484 -179.7808 0.5702 179.6562 -1.6959 -178.6029 1.3875 -3.2918 176.7672 -179.6784 0.3805 0.2136 -179.9545 -179.5675 0.2645 -0.7469 -179.9639 177.0781 -2.1389 0.6119 -179.9572 -179.2116 0.2193 -0.3582 -179.7915 178.841 -0.5923 179.5678 -0.5093 -0.777 179.1459 179.7305 -0.1922 -0.26 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.70499999999976 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1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74384 1.22400 0.97504 1.00829 1.10589 0.89481 1.80259 1.78244 1.80322 0.22695 0.22827 0.22639 0.92562 0.67322 0.93948 0.92705 0.50919 0.89843 0.74090 1.22758 0.97523 1.00579 1.14915 0.40662 1.79722 1.80126 1.79996 0.20891 0.20683 0.20843 0.71501 0.76894 0.74693 0.41583 0.21645 0.44487 1.13259 0.85894 0.96619 1.02389 1.22584 0.94337 1.22735 0.42359 0.24269 0.43460 1.13255 0.85902 0.95886 1.02044 1.08955 1.12231 1.19652 0.35984 0.37191 0.41925 1.13250 0.85914 0.97996 0.83908 1.27357 1.04069 1.07919 0.40010 0.23278 0.32736 1.13225 0.85943 0.94447 0.87332 1.18407 1.06241 1.21819 0.36786 0.20858 0.37426 1.13225 0.85943 0.94469 0.87203 1.18216 1.06407 1.21761 0.33205 0.22469 0.39746 1.15917 0.83093 0.84089 0.68007 1.07836 1.01374 1.02718 0.32873 0.08752 0.11900 1.15971 0.83030 0.88523 0.73986 0.95268 0.97331 1.02325 0.27296 -0.03609 0.12557 1.15921 0.83099 0.80841 0.84247 0.94579 1.03870 1.12870 0.24167 0.34350 0.42442 1.15909 0.83117 0.82655 0.70941 0.99312 1.04454 1.10862 0.15001 0.22431 0.35788 1.15956 0.83046 0.87288 0.71689 0.92538 1.06311 1.00814 -0.03687 0.26558 0.30041 1.15962 0.83034 0.88306 0.72103 1.05702 1.01033 0.91533 0.15685 0.15429 0.14768 1.17406 0.81405 0.74676 0.34819 0.95129 0.84653 0.89441 0.18862 -0.01192 -0.09096 1.17429 0.81403 0.78115 0.23185 0.84811 0.92054 0.84001 0.16800 0.04130 0.03255 1.17426 0.81401 0.74731 0.73412 0.87114 0.86339 0.87790 0.21984 -0.03222 0.15863 1.17428 0.81420 0.76311 0.40995 0.84526 0.83051 0.95821 0.20309 0.00204 0.11031 1.17431 0.81408 0.75478 0.52200 0.80972 0.92253 0.92156 0.20601 -0.00328 0.19404 1.17432 0.81415 0.75005 0.54097 0.80573 0.95263 0.88702 0.19711 0.13464 0.01910 1.17437 0.81415 0.75788 0.49949 0.78779 0.94836 0.89069 0.18694 0.04359 0.06138 1.17442 0.81441 0.79465 0.07300 0.84027 0.85539 0.81847 0.08644 0.07070 0.08252 1.17432 0.81437 0.78180 0.21518 0.85081 0.88075 0.83769 0.04352 0.25106 0.15745 1.17440 0.81406 0.78868 0.21648 0.82229 0.86441 0.85960 0.01569 0.06491 0.14009 1.17440 0.81403 0.79119 0.20269 0.91762 0.82799 0.80197 0.06619 0.04909 0.10039 1.17414 0.81416 0.74202 0.50250 0.94049 0.88355 0.88487 0.19677 0.09974 0.19934 1.17427 0.81431 0.75164 0.65853 0.98216 0.80430 0.88095 0.20223 0.11792 0.14525 1.17427 0.81431 0.75270 0.66332 0.80984 0.86792 0.99016 0.09967 0.14955 0.20536 0.51584 0.23444 0.51308 0.21654 0.48517 0.17304 0.51580 0.24166 0.51825 0.23141 0.49564 0.18728 0.50617 0.20841 0.51454 0.25175 0.51626 0.24403 0.51478 0.25437 0.51650 0.25202 0.51290 0.23934 0.51316 0.24213 3.5649 8.3256 0.9352 9.1049 -180.9039 -157.1838 -171.3514 -10.5846 -17.4339 -5.6536 -11.0908 12.6292 -1.5384 -10.5846 -17.4339 -5.6536 161.1839 112.9543 85.3877 65.8465 103.7679 31.0085 67.7702 51.0732 35.7756 -45.9370 -12634.0666 -2896.2735 -2188.2499 -178.3200 -398.8185 -314.9804 -46.6222 -304.3280 13.5697 -2389.5898 -2450.1569 -866.5893 66.3388 -123.6143 -164.7897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.70499999999976 AuxInfo=1/0/N:26,27,20,19,18,17,25,15,23,24,16,14,22,21,1,9,12,13,11,10,8,5,3,4,6,7,2/E:(1,2)(9,10)(17,18)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,22.1,23.1,24.1/rA:40ClSO1O1O1OONN2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;;;;;;s2;;;;s2s8;s8s9;s1s9s14;s8;s15;s17;s18s19;s5s10s11;s11s12s13;s6s12;s7s13;s23s24;s6;s7;s17;s18;s10;s19;s20;s11;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.694060 0.000000 3.293040 1.609921 0.000000 5.152164 1.634478 2.826943 0.000000 3.512715 3.143300 3.482753 4.569964 0.000000 9.951875 8.724046 8.999248 9.466336 6.586789 0.000000 7.471930 7.868283 8.205886 9.083943 4.803434 4.776030 0.000000 3.984293 2.825121 4.112971 3.202210 4.023442 9.918783 8.012383 0.000000 2.732724 4.077712 4.699121 5.039432 4.197475 10.580775 7.744483 2.309096 0.000000 4.640263 1.860151 2.865779 2.662928 2.335505 6.965772 6.523484 3.554360 4.889220 0.000000 5.777421 4.065029 4.564266 4.951329 2.384874 4.685495 4.742064 5.417410 6.293945 2.327985 0.000000 7.768557 6.364164 6.713049 7.157426 4.341209 2.367726 4.145349 7.618613 8.362736 4.610269 2.317803 0.000000 6.209361 5.779277 6.191487 6.907254 2.932503 4.149551 2.356492 6.375803 6.598123 4.276531 2.387024 2.433527 0.000000 2.853328 1.814205 2.809664 2.816768 3.170474 9.435853 7.645156 1.408821 2.297450 2.898019 4.811703 7.089770 5.897327 0.000000 3.878183 4.009532 5.039009 4.586425 4.537245 10.597243 8.049175 1.431756 1.370502 4.701363 6.271987 8.365743 6.767194 2.259661 0.000000 1.766586 2.950465 3.365556 4.157263 3.320864 9.878829 7.474187 2.255480 1.364023 3.924348 5.439268 7.598941 6.050921 1.412815 2.181838 0.000000 5.326063 3.348923 4.858076 3.066063 4.855182 10.089977 8.621792 1.389544 3.621109 3.814992 5.719130 7.838978 6.886183 2.561328 2.468683 3.630436 0.000000 5.214012 5.252057 6.398804 5.569811 5.703594 11.378194 8.687493 2.452795 2.527117 5.790175 7.257936 9.232549 7.594718 3.598960 1.416270 3.576373 2.855345 0.000000 6.331167 4.733870 6.225016 4.376070 5.926266 10.885281 9.195527 2.387360 4.165057 5.065717 6.757701 8.733445 7.673638 3.758601 2.811402 4.570227 1.389764 2.454843 0.000000 6.292104 5.539240 6.895049 5.481292 6.298615 11.505564 9.228063 2.789993 3.745965 5.934826 7.464683 9.393299 8.004050 4.170190 2.426946 4.556536 2.456935 1.397903 1.431940 0.000000 4.451903 2.868499 3.442409 4.013528 1.252442 6.029594 5.181022 4.177409 4.956028 1.413921 1.412415 3.674797 2.955749 3.441853 5.010912 4.039360 4.686397 6.111429 5.816730 6.449859 0.000000 6.511894 5.367369 5.779371 6.326433 3.044778 3.584568 3.561633 6.421551 7.025476 3.677401 1.407872 1.369094 1.350294 5.882296 7.080284 6.301643 6.772378 7.975567 7.676710 8.238069 2.533209 0.000000 8.661760 7.614057 7.927312 8.469218 5.286763 1.378910 3.648601 8.678171 9.238370 5.879099 3.560118 1.364415 2.770754 8.191232 9.291821 8.569166 8.935754 10.088211 9.737636 10.287913 4.826042 2.310382 0.000000 7.317792 7.141317 7.494471 8.265062 4.227140 3.646707 1.374896 7.636111 7.710649 5.627707 3.605343 2.770497 1.365441 7.205003 7.916100 7.257893 8.136011 8.651084 8.827281 9.071188 4.313745 2.299810 2.388938 0.000000 8.525582 8.024351 8.339611 9.033155 5.309559 2.386553 2.391455 8.756964 9.015096 6.380240 4.132884 2.444079 2.444465 8.312923 9.159859 8.487450 9.139127 9.891686 9.848552 10.207857 5.156631 2.726638 1.413507 1.412847 0.000000 10.367389 8.688055 8.943216 9.241878 7.015514 1.478823 6.074008 10.154391 11.060044 6.944036 4.844700 2.728645 5.013262 9.645756 11.000654 10.252903 10.206918 11.823337 11.067485 11.847704 6.246041 4.097492 2.441228 4.829183 3.732823 0.000000 6.443612 7.318169 7.675202 8.615491 4.258302 6.071251 1.485780 7.125640 6.556253 6.234360 4.909132 4.995238 2.702151 6.797047 6.958945 6.432043 7.874878 7.571824 8.395265 8.256394 4.932606 4.052017 4.824074 2.437365 3.737132 7.261213 0.000000 5.687742 2.971632 4.535656 2.262763 4.912838 9.786175 8.847918 2.120001 4.426477 3.375862 5.411541 7.531522 6.913429 2.835622 3.430283 4.138606 1.091853 3.944514 2.202486 3.474749 4.490943 6.586025 8.713222 8.201854 9.083617 9.751295 8.252073 0.000000 5.534367 6.156746 7.176619 6.590337 6.324433 12.007306 8.945441 3.433665 2.814030 6.700989 8.026542 9.922733 8.106610 4.415611 2.156926 4.084162 3.947023 1.092267 3.463932 2.191282 6.879011 8.631961 10.690379 9.070016 10.365675 12.551758 7.723078 5.035210 0.000000 5.614216 2.426292 3.455322 2.611293 3.277974 6.881450 7.065163 4.135113 5.751772 1.027372 2.553846 4.608297 4.753289 3.672651 5.400423 4.835498 4.068929 6.374977 5.267189 6.313394 2.173286 3.926250 5.933492 6.047864 6.620696 6.669081 6.933495 3.395971 7.349413 0.000000 7.352251 5.394108 6.938825 4.756192 6.713921 11.195080 9.832958 3.372024 5.255616 5.596172 7.242595 9.115824 8.267990 4.677012 3.903963 5.603751 2.136815 3.444874 1.092634 2.199331 6.444313 8.168255 10.126103 9.395487 10.321075 11.290396 9.136630 2.530592 4.375133 5.608934 0.000000 7.300368 6.616044 7.985992 6.474154 7.290214 12.238507 9.884062 3.883444 4.671686 6.944396 8.378935 10.206912 8.802238 5.262580 3.422754 5.590639 3.438013 2.163703 2.189699 1.093741 7.433851 9.081426 11.042584 9.794748 10.917259 12.608582 8.908528 4.377893 2.537541 7.271008 2.528679 0.000000 6.452409 4.243012 4.727458 4.865578 3.248021 4.617188 5.570601 5.883496 7.005731 2.493078 1.023205 2.362646 3.253665 5.291307 6.891952 6.086675 6.015648 7.868750 7.087460 7.948204 2.110365 2.034387 3.722501 4.333316 4.591094 4.460458 5.870665 5.530133 8.710730 2.319425 7.457375 8.857780 0.000000 9.427248 9.096181 9.386027 10.117371 6.315064 2.646505 2.661041 9.747087 9.907217 7.464514 5.221555 3.430742 3.432609 9.328803 10.077197 9.437799 10.136597 10.756218 10.788906 11.086589 6.228428 3.815443 2.196349 2.197815 1.088832 4.118706 4.138219 10.115890 11.170264 7.703882 11.253659 11.750110 5.657082 0.000000 9.883618 8.217084 8.306572 8.813945 6.680399 2.133636 6.293288 9.937799 10.807901 6.575899 4.561958 2.693444 5.017872 9.298476 10.828460 9.895403 10.063575 11.756140 11.032703 11.843989 5.908034 3.990547 2.743450 5.008542 4.068948 1.102947 7.379297 9.565015 12.505593 6.320462 11.306575 12.671803 4.104700 4.578537 0.000000 11.434262 9.769212 9.997233 10.289386 8.098162 2.047315 6.822745 11.243938 12.148478 8.031590 5.943888 3.798349 6.000209 10.744655 12.086703 11.347239 11.270644 12.888603 12.106428 12.891260 7.344358 5.162206 3.303934 5.664981 4.433618 1.099333 8.099367 10.801520 13.609063 7.726530 12.295544 13.628726 5.543976 4.586763 1.816155 0.000000 10.303382 8.314417 8.739529 8.709047 6.886414 2.133635 6.319898 9.679342 10.777573 6.526732 4.584459 2.718156 5.038076 9.284733 10.588082 10.010221 9.597428 11.342197 10.404072 11.250511 5.990405 4.017002 2.760782 5.032099 4.090377 1.103122 7.412036 9.098148 12.117271 6.133450 10.542609 11.976329 4.092055 4.599454 1.798490 1.815484 0.000000 7.038448 8.271845 8.578665 9.600653 5.231994 6.822573 2.051422 7.919884 7.116369 7.281726 6.001932 5.981131 3.768681 7.625240 7.594487 7.117201 8.717816 8.120346 9.154494 8.876695 5.989217 5.113863 5.661818 3.296941 4.439861 8.098516 1.099257 9.172678 8.135347 8.008142 9.920011 9.461773 6.961394 4.612291 8.250815 8.867682 8.311913 0.000000 5.514998 6.624498 6.814546 8.028705 3.525980 6.242699 2.139103 6.663220 5.975836 5.691051 4.516103 4.910074 2.578146 6.151053 6.532127 5.704192 7.540135 7.316860 8.200696 8.101868 4.360848 3.842756 4.943202 2.693997 4.037642 7.318985 1.101661 7.888856 7.503320 6.476853 9.011240 8.851827 5.506121 4.586886 7.271882 8.214093 7.505513 1.823012 0.000000 6.341285 6.949263 7.523917 8.131358 4.083173 6.343523 2.133583 6.440330 6.023182 5.856536 4.750382 5.085707 2.764164 6.303966 6.251398 6.033895 7.090466 6.736736 7.497083 7.333099 4.683428 4.050034 5.064209 2.791495 4.111911 7.453396 1.102669 7.520609 6.906128 6.525650 8.202737 7.933672 5.712767 4.611288 7.636111 8.333682 7.441576 1.817442 1.792809 0.000000 0.2500866 0.0825732 0.0783192 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= 294 294 295 295 295 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 19306 NPrTT= 98507 LenC2= 14936 LenP2D= 44540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.02D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 292 292 293 293 293 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2101.23600832741 -2100.52742885425 0.708579473158 -2101.69836473040 -1.170935876153 -2101.75645835243 -0.058093622023 -2102.01206968389 -0.255611331462 -2102.04476841950 -0.032698735613 -2102.05070347227 -0.005935052766 -2102.05133473532 -0.000631263056 -2102.05146889037 -0.000134155045 -2102.05147647184 -0.000007581473 -2102.05126442100 0.000212050836 -2102.05126913680 -0.000004715800 -2102.05126637166 0.000002765147 -2102.05127053485 -0.000004163196 -2102.05127073010 -0.000000195243 -2102.05127073883 -0.000000008728 -2102.05127073910 -0.000000000276 -2102.05127073917 -0.000000000068 -2102.05127073918 -0.000000000014 -2102.05127074 19 2.097213970448e+03 -1.063009320412e+04 3.588583549756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314406 IEndB= 314406 NGot= 402653184 MDV= 402453075 LenX= 402453075 LenY= 402355290 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40252769e+00 3.27556224e+00 3.67947081e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 16 8 8 8 8 8 7 7 7 7 7 7 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 -0.003453502 -0.035413073 -0.002243863 0.036740326 0.005895390 0.116314565 0.012854850 -0.166896083 -0.052815462 -0.088700069 0.129844912 -0.111919053 -0.008506224 -0.028686343 0.018061637 0.015110777 -0.016207361 0.017890365 0.028536520 0.013916655 0.003770911 0.012123257 0.031044733 -0.017099105 -0.010600506 -0.039509270 0.006998794 0.051864898 0.041274523 0.002149343 0.009822993 0.016163251 -0.006200480 -0.008742954 0.008767424 -0.009727555 -0.002086341 -0.000366766 -0.000591317 0.011242985 0.000323374 0.012395461 -0.004345045 0.039261318 0.020091234 -0.004282750 -0.000880178 0.014276213 0.007273378 -0.017347736 -0.018063897 -0.009661072 -0.034902305 0.010663745 -0.014834980 0.017857718 0.038653565 0.013682786 0.042336131 -0.017841056 -0.008245170 0.002840379 -0.008443471 -0.025814706 -0.010997207 -0.004936733 0.007217320 0.020708730 -0.010705638 -0.012453060 -0.022254080 0.009217318 0.024882722 -0.002694314 0.013195810 0.000762294 0.022667046 -0.014990346 -0.021308473 -0.021788413 0.004826865 0.000039255 -0.003874248 -0.007639086 -0.002613328 -0.004928398 0.004067016 -0.006302335 -0.002862054 -0.004165754 0.002211921 0.004793233 -0.003711038 -0.001806358 0.004391823 0.004883661 0.005920680 0.005474508 -0.001958815 0.003689056 -0.000434054 0.001913577 -0.005372634 -0.000360484 -0.005037701 0.007107691 -0.000969371 0.003881864 -0.006926538 0.001962481 -0.001617850 0.007212836 -0.001487450 0.004286803 -0.005760957 0.001138594 -0.004716928 -0.006479543 0.002196967 -0.003113597 0.166896083 0.030260157 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2102.15018592319 -2102.15020736096 -0.000021437767 -2102.15020576729 0.000001593668 -2102.15020750602 -0.000001738735 -2102.15020761870 -0.000000112677 -2102.15020764564 -0.000000026934 -2102.15020765032 -0.000000004684 -2102.15020765042 -0.000000000100 -2102.15020765047 -0.000000000049 -2102.15020765051 -0.000000000044 -2102.15020765 10 2.094462853594e+03 -1.048190923306e+04 3.516889662245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314406 IEndB= 314406 NGot= 402653184 MDV= 402453075 LenX= 402453075 LenY= 402355290 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.721709 -88.346701 -18.812747 -18.807739 -18.795276 -18.788900 -18.759271 -14.126014 -14.063455 -14.062982 -14.027400 -14.016509 -14.010595 -10.062199 -10.029388 -10.018059 -10.017166 -10.014470 -10.009288 -10.001771 -9.984063 -9.956148 -9.951811 -9.950716 -9.949681 -9.944236 -9.920515 -9.200587 -7.936005 -7.027206 -7.012465 -7.011299 -5.955357 -5.954188 -5.954050 -1.015880 -1.000717 -0.994341 -0.992833 -0.986349 -0.934498 -0.911372 -0.884875 -0.877140 -0.840502 -0.827488 -0.805426 -0.793532 -0.737622 -0.729429 -0.721942 -0.676780 -0.673541 -0.644837 -0.634663 -0.616127 -0.595005 -0.588496 -0.579020 -0.566995 -0.534153 -0.524808 -0.511145 -0.495610 -0.492800 -0.483789 -0.472468 -0.464978 -0.460718 -0.451337 -0.443953 -0.441651 -0.438163 -0.427038 -0.425795 -0.417344 -0.411416 -0.407780 -0.391524 -0.382097 -0.379863 -0.378265 -0.373551 -0.366625 -0.357264 -0.330804 -0.327312 -0.324365 -0.308714 -0.302841 -0.301168 -0.290810 -0.290240 -0.280804 -0.277293 -0.271666 -0.261893 -0.257565 -0.255984 -0.253506 -0.245219 -0.243079 -0.239902 -0.230019 -0.221222 -0.213738 -0.119481 -0.100375 -0.089020 -0.070543 -0.055238 -0.052194 -0.030715 -0.027013 -0.014348 0.000875 0.005898 0.027236 0.033207 0.048606 0.049846 0.076479 0.081103 0.083340 0.086303 0.089968 0.102711 0.105930 0.117355 0.123067 0.128613 0.132152 0.153416 0.157114 0.161001 0.168038 0.171372 0.173795 0.177018 0.179369 0.182118 0.191644 0.196554 0.206826 0.207963 0.213566 0.220011 0.230612 0.231500 0.238795 0.245852 0.251714 0.256199 0.262268 0.265999 0.268286 0.274977 0.279016 0.281856 0.286443 0.289302 0.302281 0.304600 0.308804 0.313882 0.314986 0.326519 0.326901 0.330013 0.336032 0.339985 0.348647 0.354900 0.360162 0.365086 0.370915 0.373958 0.389330 0.390945 0.396540 0.400856 0.406488 0.411351 0.419918 0.428675 0.437960 0.444534 0.449514 0.461791 0.471744 0.478165 0.483861 0.492957 0.508002 0.513016 0.518492 0.537536 0.546593 0.553180 0.558047 0.570339 0.570694 0.575345 0.581444 0.585862 0.592878 0.600752 0.607646 0.636412 0.639957 0.645068 0.651601 0.659347 0.669692 0.683199 0.690391 0.695678 0.702445 0.717203 0.733120 0.737147 0.748837 0.749579 0.763763 0.781329 0.785314 0.792189 0.801490 0.807208 0.817732 0.828023 0.834935 0.845974 0.853462 0.868605 0.873115 0.876834 0.882273 0.894000 0.905021 0.918502 0.939445 0.952878 0.963490 0.975637 0.983207 1.001810 1.019642 1.029449 1.042412 1.049652 1.059094 1.069487 1.079548 1.086040 1.094040 1.106284 1.119352 1.140439 1.166392 1.184632 1.210031 1.232935 1.256006 1.272515 1.306739 1.361585 1.367354 1.413910 1.420376 1.455946 1.465104 1.508049 1.544206 1.705522 1.708647 1.789571 5.045915 5.058410 5.103244 5.872267 5.890092 5.900576 7.415931 8.908797 22.266094 22.294842 22.378460 22.385714 22.427136 22.450489 22.483529 22.506389 22.520367 22.523927 22.603911 22.617583 22.683314 22.693634 31.414052 31.425944 31.454785 31.528938 31.534444 31.539173 41.413502 41.426584 41.512154 41.537458 41.555264 191.673674 217.828266 137.016720 121.098617 29.116140 29.116152 29.117867 29.118638 29.116841 22.044357 22.044358 22.045317 22.045783 22.045077 22.044337 15.960316 15.957844 15.955647 15.957022 15.956698 15.954772 15.953596 15.955464 15.958442 15.956017 15.954768 15.955302 15.958341 15.953302 21.398428 18.410040 20.477925 20.498068 20.499210 17.472803 17.479009 17.477564 2.401281 2.402009 2.002892 2.470138 2.462188 2.092793 2.818862 2.032765 2.160189 2.130566 2.217477 2.189183 2.146986 1.996898 1.909254 2.002852 2.177659 1.708622 1.789694 1.722763 1.841606 1.828428 1.773313 1.869601 1.757390 1.704489 1.682476 1.813352 1.698092 1.657935 1.765416 1.814964 1.679170 1.565106 1.388454 1.670651 1.492731 1.295573 1.435821 2.443571 1.303332 2.050346 1.556998 1.337546 1.776353 1.851078 1.465757 1.508247 1.422519 1.444258 1.455254 1.390794 1.319483 2.228349 2.193081 1.730318 2.169893 2.229986 1.907766 2.246871 2.186069 2.392863 2.088888 2.136043 2.110366 2.061331 1.968508 2.091492 1.588215 2.103114 1.832316 3.186346 1.923317 2.197275 2.043678 2.113628 2.216897 2.675476 2.623592 2.976598 2.505295 2.647749 1.525107 1.972785 1.962091 1.899099 2.106160 1.684914 1.545336 1.584828 1.328041 1.308946 1.554532 1.708057 2.170673 1.873802 1.662498 1.948872 1.838173 2.069330 1.118855 2.086759 1.773858 1.573217 1.124136 1.402952 1.430166 1.667033 1.642730 1.454817 1.607547 1.417063 1.312765 1.280246 1.732688 1.729799 1.359604 1.825245 1.637670 1.949143 1.798813 1.571223 1.631634 1.505632 2.290406 1.602130 2.135707 1.954776 1.727460 1.883762 1.906599 1.571134 1.677568 1.940483 1.995162 1.661467 1.935660 1.581216 1.723394 1.767207 1.470956 2.073308 2.277670 2.295594 2.355315 2.566549 2.661220 1.869689 2.587638 1.666173 2.532004 1.997223 2.544933 2.454560 2.292087 2.761509 2.424379 2.612231 2.645303 2.079303 2.637551 2.459013 2.166374 2.519143 2.605467 2.775212 3.091915 2.860556 2.248749 2.457205 2.186150 2.502175 2.464576 2.292819 2.291775 2.330147 2.342957 2.303944 2.174836 2.542862 2.414524 2.571441 2.564631 2.432104 2.564221 2.605222 2.561168 2.543120 2.685763 2.777129 2.661762 2.746390 2.742936 2.746391 2.649299 2.673148 2.862424 2.852298 2.938540 2.868777 2.863760 2.903346 2.804247 2.876234 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74386 1.22397 0.97543 1.00837 1.10642 0.90881 1.80123 1.78557 1.80017 0.22718 0.22827 0.22687 0.90658 0.70911 0.89741 0.90743 0.61289 0.86346 0.74102 1.22739 0.97789 1.00463 1.13572 0.60179 1.79577 1.79748 1.79707 0.21014 0.20747 0.20883 0.67519 0.72205 0.70299 0.48430 0.27081 0.43920 1.13291 0.85880 0.98815 1.01803 1.20690 0.98477 1.05861 0.46869 0.35078 0.38727 1.13286 0.85890 0.97807 1.01475 1.16271 0.89073 1.21152 0.46958 0.32961 0.49004 1.13254 0.85913 0.97886 0.85490 1.28300 1.03942 1.05408 0.40604 0.25188 0.34798 1.13234 0.85934 0.94894 0.89121 1.12478 1.18185 1.12343 0.32921 0.35902 0.30069 1.13235 0.85934 0.94961 0.88945 1.12170 1.17410 1.13262 0.30431 0.36163 0.32474 1.15925 0.83093 0.84036 0.70917 1.06016 1.01574 1.00295 0.33788 0.10540 0.15338 1.15980 0.83023 0.88984 0.76838 0.92016 1.02493 0.96883 0.22876 0.12825 0.05085 1.15940 0.83091 0.82343 0.83021 0.92428 0.98045 1.12768 0.27311 0.27271 0.45975 1.15913 0.83115 0.82639 0.71978 0.96577 1.09505 1.06812 0.11378 0.32802 0.30757 1.15962 0.83044 0.87329 0.73732 0.90653 1.00259 1.05993 -0.07211 0.32596 0.31861 1.15962 0.83040 0.87903 0.72602 1.09699 0.94677 0.92866 0.20017 0.20890 0.07095 1.17419 0.81417 0.74138 0.40629 0.94200 0.85613 0.82389 0.20410 -0.06651 -0.06783 1.17440 0.81408 0.78212 0.26328 0.85657 0.84074 0.86350 0.14391 0.07782 -0.01999 1.17437 0.81407 0.74879 0.71816 0.84292 0.85107 0.85995 0.16726 0.04081 0.08433 1.17436 0.81419 0.76654 0.47371 0.82571 0.80268 0.96758 0.18845 0.04965 0.10429 1.17435 0.81414 0.75436 0.54387 0.79577 0.93488 0.89732 0.20499 0.01071 0.16891 1.17436 0.81419 0.75241 0.54087 0.79664 0.95154 0.87779 0.19185 0.14106 -0.01243 1.17441 0.81419 0.75901 0.51474 0.78380 0.91736 0.90185 0.21558 -0.02396 0.10884 1.17449 0.81444 0.79473 0.11591 0.83769 0.84569 0.80437 0.07595 0.05820 0.11028 1.17437 0.81439 0.78234 0.22496 0.85633 0.83728 0.85493 0.05540 0.20466 0.16470 1.17446 0.81411 0.78778 0.24661 0.80599 0.83127 0.87833 -0.01796 0.13903 0.11039 1.17446 0.81409 0.78929 0.23880 0.92594 0.79723 0.79455 0.06435 0.11574 0.04263 1.17421 0.81421 0.74225 0.52123 0.92754 0.85995 0.88110 0.16269 0.17597 0.15669 1.17437 0.81430 0.75253 0.67588 0.98314 0.86855 0.77551 0.20694 0.15225 0.10711 1.17438 0.81428 0.75361 0.68208 0.73371 0.93221 0.95877 0.07706 0.18993 0.19336 0.50213 0.19271 0.50816 0.22132 0.48075 0.17666 0.51115 0.24764 0.51296 0.23657 0.48739 0.18099 0.50437 0.21914 0.51029 0.25066 0.51311 0.25065 0.51083 0.25495 0.51343 0.25736 0.50761 0.22942 0.51082 0.25179 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S O O O O O N N N N N N 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 0.066968 1.000259 -0.454903 -0.538777 -0.207833 -0.250814 -0.249845 -0.215221 0.029980 -0.681941 -0.414755 -0.142200 -0.047517 0.172188 0.203578 -0.301736 -0.167174 -0.299291 -0.228261 -0.165822 0.368253 0.030650 0.229984 0.242918 -0.415841 -0.510583 -0.509407 0.305161 0.270518 0.342593 0.241205 0.250472 0.331621 0.276491 0.239048 0.236248 0.234219 0.229208 0.262968 0.237393 0.00000 3.19683457e-01 2.54975277e+00 1.18710527e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8126 6.4808 3.0173 7.1948 -161.3488 -162.5084 -168.9603 -6.2478 -29.5437 -3.5785 2.9237 1.7641 -4.6878 -6.2478 -29.5437 -3.5785 61.5372 44.6761 174.0174 36.6094 101.3501 47.4035 53.2210 16.8489 44.4348 -64.8591 -13134.3921 -2221.3985 -2971.0976 98.8208 -635.2488 -106.8673 199.9846 -260.4451 141.2176 -2498.4121 -2516.9958 -844.4456 97.0064 -80.4687 4.3971 0 -2102.1502077 4.599E-9 3.595E-5 2.1736761,1.3115641,-3.4852402,-4.6451027,-21.9650428,-2.6604946 C01 [X(C14H13Cl1N6O5S1)] 0.3196835 2.5497528 1.1871053 @ 0.000015118 -0.000027253 -0.000028504 0.000151526 -0.000150224 -0.000034284 -0.000025368 0.000074217 0.000054131 -0.000075267 0.000135981 -0.000057792 0.000022233 0.000011408 0.000013892 -0.000017421 -0.000009949 -0.000008305 -0.000014571 -0.000013014 0.000000628 0.000023618 -0.000038255 0.000018770 0.000013096 -0.000076789 -0.000034491 -0.000064626 -0.000033807 0.000011155 -0.000024001 -0.000007310 0.000030633 0.000002959 0.000011473 0.000002298 -0.000005194 0.000013451 -0.000019121 -0.000029365 -0.000110856 0.000037845 0.000004969 0.000108857 -0.000005798 -0.000030541 0.000115026 0.000052312 -0.000008707 0.000017680 -0.000005388 0.000008736 -0.000020680 -0.000000946 -0.000003685 -0.000004826 0.000008936 -0.000002732 0.000006560 -0.000008538 0.000001625 0.000020652 -0.000037489 0.000016206 -0.000026341 0.000004301 0.000016202 -0.000010661 0.000016750 0.000018959 0.000017967 -0.000002916 -0.000017960 0.000010588 -0.000018037 0.000004930 0.000012914 0.000001576 0.000012277 0.000003462 0.000006846 -0.000006015 -0.000000115 0.000004544 -0.000003599 0.000009447 -0.000001613 0.000017920 -0.000005993 0.000008565 0.000003813 -0.000002506 -0.000000384 0.000004512 -0.000006412 0.000001134 0.000000095 -0.000003543 -0.000006006 -0.000007013 -0.000005271 0.000000764 0.000004279 -0.000001604 0.000003922 -0.000007952 0.000001096 -0.000001963 0.000002290 -0.000006931 -0.000000515 -0.000006046 0.000001832 -0.000005431 0.000002503 -0.000005073 0.000002918 0.000002198 -0.000005198 -0.000004403 399.70499999999976 AuxInfo=1/0/N:26,27,20,19,18,17,25,15,23,24,16,14,22,21,1,9,12,13,11,10,8,5,3,4,6,7,2/E:(1,2)(9,10)(17,18)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,22.1,23.1,24.1/rA:40ClSO1O1O1OONN2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;;;;;;s2;;;;s2s8;s8s9;s1s9s14;s8;s15;s17;s18s19;s5s10s11;s11s12s13;s6s12;s7s13;s23s24;s6;s7;s17;s18;s10;s19;s20;s11;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000092433 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H13ClN6O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 399.70499999999976 0 1 AuxInfo=1/0/N:26,27,20,19,18,17,25,15,23,24,16,14,22,21,1,9,12,13,11,10,8,5,3,4,6,7,2/E:(1,2)(9,10)(17,18)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,22.1,23.1,24.1/rA:40ClSO1O1O1OONN2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;;;;;;s2;;;;s2s8;s8s9;s1s9s14;s8;s15;s17;s18s19;s5s10s11;s11s12s13;s6s12;s7s13;s23s24;s6;s7;s17;s18;s10;s19;s20;s11;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27054.inp" -scrdir="/scratch/" chk=000092433-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092433 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 35 32 16 16 16 16 16 14 14 14 14 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 0 0 0 0 0 0 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000184 0.000043 0.073897 0.027043 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.203669e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2768.4065015226 312 724 312 106 106 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.70499999999976 AuxInfo=1/0/N:26,27,20,19,18,17,25,15,23,24,16,14,22,21,1,9,12,13,11,10,8,5,3,4,6,7,2/E:(1,2)(9,10)(17,18)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,22.1,23.1,24.1/rA:40ClSO1O1O1OONN2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;;;;;;s2;;;;s2s8;s8s9;s1s9s14;s8;s15;s17;s18s19;s5s10s11;s11s12s13;s6s12;s7s13;s23s24;s6;s7;s17;s18;s10;s19;s20;s11;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.694060 0.000000 3.293040 1.609921 0.000000 5.152164 1.634478 2.826943 0.000000 3.512714 3.143300 3.482753 4.569964 0.000000 9.951874 8.724047 8.999247 9.466336 6.586790 0.000000 7.471929 7.868283 8.205886 9.083943 4.803435 4.776030 0.000000 3.984293 2.825120 4.112970 3.202209 4.023441 9.918783 8.012382 0.000000 2.732724 4.077712 4.699121 5.039432 4.197474 10.580775 7.744483 2.309096 0.000000 4.640263 1.860151 2.865779 2.662927 2.335506 6.965773 6.523485 3.554359 4.889219 0.000000 5.777421 4.065029 4.564265 4.951329 2.384875 4.685495 4.742064 5.417410 6.293946 2.327986 0.000000 7.768557 6.364165 6.713048 7.157426 4.341210 2.367726 4.145350 7.618613 8.362736 4.610270 2.317803 0.000000 6.209360 5.779277 6.191487 6.907253 2.932503 4.149552 2.356493 6.375803 6.598123 4.276531 2.387024 2.433528 0.000000 2.853328 1.814204 2.809664 2.816768 3.170474 9.435853 7.645156 1.408821 2.297450 2.898019 4.811702 7.089770 5.897326 0.000000 3.878183 4.009532 5.039009 4.586425 4.537245 10.597243 8.049175 1.431757 1.370502 4.701362 6.271988 8.365743 6.767194 2.259661 0.000000 1.766586 2.950465 3.365556 4.157263 3.320864 9.878829 7.474187 2.255479 1.364023 3.924348 5.439268 7.598941 6.050921 1.412814 2.181837 0.000000 5.326062 3.348923 4.858076 3.066063 4.855182 10.089978 8.621792 1.389544 3.621108 3.814991 5.719130 7.838978 6.886182 2.561328 2.468682 3.630435 0.000000 5.214011 5.252057 6.398804 5.569811 5.703593 11.378194 8.687493 2.452796 2.527117 5.790175 7.257937 9.232549 7.594718 3.598960 1.416270 3.576372 2.855345 0.000000 6.331167 4.733869 6.225016 4.376070 5.926266 10.885282 9.195527 2.387360 4.165057 5.065717 6.757702 8.733445 7.673638 3.758601 2.811402 4.570226 1.389764 2.454844 0.000000 6.292104 5.539239 6.895049 5.481292 6.298615 11.505564 9.228063 2.789993 3.745965 5.934826 7.464684 9.393300 8.004050 4.170190 2.426946 4.556535 2.456934 1.397903 1.431941 0.000000 4.451903 2.868499 3.442409 4.013528 1.252444 6.029594 5.181023 4.177409 4.956029 1.413921 1.412415 3.674796 2.955749 3.441853 5.010913 4.039360 4.686397 6.111429 5.816731 6.449859 0.000000 6.511893 5.367369 5.779370 6.326432 3.044778 3.584569 3.561634 6.421550 7.025475 3.677401 1.407872 1.369095 1.350294 5.882295 7.080283 6.301642 6.772377 7.975566 7.676710 8.238069 2.533209 0.000000 8.661759 7.614058 7.927312 8.469218 5.286763 1.378910 3.648601 8.678171 9.238370 5.879100 3.560118 1.364415 2.770754 8.191232 9.291821 8.569166 8.935754 10.088211 9.737637 10.287914 4.826042 2.310383 0.000000 7.317792 7.141317 7.494471 8.265062 4.227140 3.646707 1.374896 7.636111 7.710649 5.627707 3.605343 2.770498 1.365441 7.205003 7.916100 7.257893 8.136010 8.651084 8.827281 9.071188 4.313744 2.299810 2.388939 0.000000 8.525582 8.024351 8.339611 9.033155 5.309559 2.386553 2.391455 8.756964 9.015096 6.380240 4.132884 2.444079 2.444465 8.312922 9.159858 8.487450 9.139126 9.891686 9.848552 10.207857 5.156630 2.726638 1.413507 1.412847 0.000000 10.367389 8.688056 8.943216 9.241878 7.015515 1.478824 6.074008 10.154391 11.060044 6.944037 4.844700 2.728646 5.013262 9.645757 11.000655 10.252904 10.206919 11.823338 11.067486 11.847704 6.246041 4.097493 2.441228 4.829183 3.732823 0.000000 6.443611 7.318169 7.675202 8.615491 4.258302 6.071252 1.485780 7.125640 6.556253 6.234361 4.909133 4.995239 2.702152 6.797047 6.958944 6.432042 7.874878 7.571824 8.395265 8.256394 4.932606 4.052018 4.824075 2.437366 3.737132 7.261214 0.000000 5.687742 2.971632 4.535656 2.262763 4.912839 9.786176 8.847919 2.120001 4.426477 3.375862 5.411541 7.531522 6.913429 2.835622 3.430284 4.138606 1.091853 3.944515 2.202486 3.474750 4.490943 6.586025 8.713223 8.201854 9.083617 9.751296 8.252074 0.000000 5.534367 6.156746 7.176619 6.590337 6.324432 12.007306 8.945441 3.433665 2.814030 6.700989 8.026543 9.922733 8.106610 4.415612 2.156926 4.084161 3.947023 1.092267 3.463932 2.191282 6.879011 8.631961 10.690380 9.070015 10.365674 12.551759 7.723077 5.035210 0.000000 5.614216 2.426293 3.455322 2.611293 3.277975 6.881451 7.065163 4.135113 5.751772 1.027372 2.553846 4.608297 4.753289 3.672651 5.400423 4.835498 4.068929 6.374978 5.267188 6.313394 2.173286 3.926250 5.933493 6.047864 6.620696 6.669081 6.933495 3.395971 7.349413 0.000000 7.352250 5.394107 6.938825 4.756192 6.713920 11.195080 9.832957 3.372023 5.255615 5.596171 7.242595 9.115824 8.267989 4.677012 3.903963 5.603750 2.136815 3.444874 1.092634 2.199331 6.444313 8.168254 10.126103 9.395486 10.321074 11.290395 9.136629 2.530591 4.375133 5.608933 0.000000 7.300367 6.616043 7.985991 6.474154 7.290213 12.238507 9.884061 3.883444 4.671686 6.944395 8.378934 10.206912 8.802237 5.262580 3.422754 5.590638 3.438013 2.163703 2.189698 1.093740 7.433850 9.081425 11.042583 9.794747 10.917258 12.608582 8.908527 4.377893 2.537541 7.271007 2.528678 0.000000 6.452409 4.243012 4.727458 4.865577 3.248021 4.617188 5.570601 5.883495 7.005731 2.493078 1.023205 2.362646 3.253665 5.291307 6.891952 6.086675 6.015648 7.868751 7.087461 7.948204 2.110364 2.034387 3.722502 4.333316 4.591095 4.460458 5.870666 5.530134 8.710730 2.319424 7.457375 8.857779 0.000000 9.427247 9.096181 9.386027 10.117370 6.315064 2.646505 2.661041 9.747086 9.907217 7.464514 5.221555 3.430743 3.432609 9.328802 10.077197 9.437798 10.136596 10.756218 10.788906 11.086589 6.228428 3.815443 2.196349 2.197815 1.088832 4.118706 4.138219 10.115890 11.170263 7.703882 11.253658 11.750108 5.657082 0.000000 9.883617 8.217084 8.306571 8.813944 6.680399 2.133636 6.293288 9.937798 10.807901 6.575899 4.561958 2.693443 5.017871 9.298476 10.828460 9.895403 10.063575 11.756140 11.032703 11.843989 5.908033 3.990547 2.743450 5.008542 4.068948 1.102948 7.379297 9.565015 12.505592 6.320462 11.306575 12.671802 4.104700 4.578537 0.000000 11.434261 9.769213 9.997232 10.289386 8.098163 2.047314 6.822745 11.243937 12.148478 8.031591 5.943888 3.798348 6.000209 10.744654 12.086703 11.347239 11.270644 12.888603 12.106429 12.891260 7.344357 5.162206 3.303933 5.664981 4.433618 1.099332 8.099367 10.801520 13.609063 7.726530 12.295543 13.628726 5.543976 4.586763 1.816155 0.000000 10.303382 8.314417 8.739529 8.709047 6.886415 2.133636 6.319898 9.679342 10.777574 6.526733 4.584459 2.718155 5.038076 9.284733 10.588082 10.010221 9.597429 11.342198 10.404072 11.250512 5.990405 4.017002 2.760782 5.032099 4.090377 1.103121 7.412037 9.098149 12.117271 6.133450 10.542608 11.976329 4.092056 4.599454 1.798490 1.815483 0.000000 7.038447 8.271844 8.578665 9.600653 5.231993 6.822573 2.051422 7.919884 7.116369 7.281726 6.001932 5.981132 3.768681 7.625240 7.594487 7.117201 8.717816 8.120346 9.154494 8.876695 5.989217 5.113863 5.661818 3.296940 4.439860 8.098516 1.099256 9.172678 8.135347 8.008141 9.920010 9.461772 6.961394 4.612291 8.250814 8.867682 8.311913 0.000000 5.514997 6.624498 6.814546 8.028705 3.525979 6.242699 2.139103 6.663219 5.975836 5.691051 4.516103 4.910074 2.578145 6.151053 6.532126 5.704193 7.540135 7.316860 8.200696 8.101868 4.360848 3.842755 4.943202 2.693997 4.037641 7.318986 1.101661 7.888857 7.503320 6.476853 9.011239 8.851827 5.506121 4.586885 7.271882 8.214092 7.505512 1.823012 0.000000 6.341285 6.949263 7.523917 8.131358 4.083172 6.343523 2.133583 6.440330 6.023182 5.856536 4.750382 5.085708 2.764164 6.303966 6.251398 6.033895 7.090465 6.736736 7.497083 7.333099 4.683428 4.050034 5.064209 2.791496 4.111911 7.453396 1.102669 7.520609 6.906128 6.525650 8.202736 7.933671 5.712768 4.611288 7.636111 8.333682 7.441576 1.817442 1.792809 0.000000 C14H13ClN6O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.70499999999976 AuxInfo=1/0/N:26,27,20,19,18,17,25,15,23,24,16,14,22,21,1,9,12,13,11,10,8,5,3,4,6,7,2/E:(1,2)(9,10)(17,18)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,22.1,23.1,24.1/rA:40ClSO1O1O1OONN2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;;;;;;s2;;;;s2s8;s8s9;s1s9s14;s8;s15;s17;s18s19;s5s10s11;s11s12s13;s6s12;s7s13;s23s24;s6;s7;s17;s18;s10;s19;s20;s11;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2500866 0.0825732 0.0783192 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= 19306 NPrTT= 98507 LenC2= 14936 LenP2D= 44540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.02D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 292 293 293 293 293 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2101.30171827259 -2100.13936373579 1.162354536804 -2101.59899436030 -1.459630624511 -2101.57153683470 0.027457525597 -2101.91046199681 -0.338925162112 -2102.09472238791 -0.184260391101 -2102.13663503247 -0.041912644559 -2102.14679685561 -0.010161823134 -2102.15000054822 -0.003203692613 -2102.15025542335 -0.000254875128 -2102.15028776356 -0.000032340212 -2102.15018448062 0.000103282935 -2102.15018538880 -0.000000908171 -2102.15018387124 0.000001517556 -2102.15018891842 -0.000005047178 -2102.15018945024 -0.000000531822 -2102.15018950609 -0.000000055852 -2102.15018950821 -0.000000002114 -2102.15018950847 -0.000000000265 -2102.15018950849 -0.000000000015 -2102.15018950847 0.000000000011 -2102.15018951 21 2.094462970861e+03 -1.048190955234e+04 3.516889890451e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314914 IEndB= 314914 NGot= 402653184 MDV= 402452567 LenX= 402452567 LenY= 402354782 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652468 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 6.10D+02 9.35D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 2.81D+02 3.54D+00. 120 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 1.76D+00 1.49D-01. 120 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 2.19D-03 5.62D-03. 106 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 6.53D-07 7.83D-05. 34 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 1.03D-10 9.63D-07. 3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 1.49D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 623 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.006 28.930 260.481 24.106 -6.295 234.267 470.976 59.521 566.481 49.819 -46.826 538.611 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6322.600S 2017-06-20T01:31:13.000+02:00 -100.72169 -88.34670 -18.81275 -18.80774 -18.79529 -18.78890 -18.75927 -14.12600 -14.06346 -14.06299 -14.02740 -14.01651 -14.01060 -10.06220 -10.02939 -10.01805 -10.01717 -10.01447 -10.00929 -10.00176 -9.98406 -9.95615 -9.95180 -9.95071 -9.94968 -9.94424 -9.92052 -9.20057 -7.93600 -7.02719 -7.01245 -7.01128 -5.95536 -5.95419 -5.95405 -1.01588 -1.00072 -0.99434 -0.99283 -0.98635 -0.93450 -0.91138 -0.88487 -0.87714 -0.84050 -0.82749 -0.80542 -0.79353 -0.73762 -0.72943 -0.72194 -0.67678 -0.67354 -0.64484 -0.63466 -0.61612 -0.59500 -0.58850 -0.57902 -0.56699 -0.53415 -0.52481 -0.51115 -0.49561 -0.49280 -0.48379 -0.47247 -0.46498 -0.46072 -0.45133 -0.44395 -0.44165 -0.43816 -0.42704 -0.42580 -0.41734 -0.41141 -0.40778 -0.39152 -0.38210 -0.37986 -0.37826 -0.37355 -0.36662 -0.35726 -0.33081 -0.32731 -0.32436 -0.30871 -0.30284 -0.30116 -0.29081 -0.29024 -0.28080 -0.27729 -0.27167 -0.26189 -0.25756 -0.25599 -0.25351 -0.24522 -0.24308 -0.23990 -0.23002 -0.22122 -0.21374 -0.11948 -0.10037 -0.08902 -0.07054 -0.05524 -0.05219 -0.03071 -0.02702 -0.01435 0.00088 0.00590 0.02723 0.03321 0.04861 0.04985 0.07648 0.08110 0.08334 0.08631 0.08998 0.10271 0.10594 0.11737 0.12307 0.12861 0.13216 0.15343 0.15713 0.16100 0.16804 0.17138 0.17380 0.17702 0.17938 0.18214 0.19166 0.19656 0.20683 0.20795 0.21357 0.22004 0.23062 0.23151 0.23879 0.24585 0.25172 0.25621 0.26227 0.26600 0.26829 0.27504 0.27901 0.28187 0.28645 0.28930 0.30228 0.30458 0.30881 0.31387 0.31499 0.32653 0.32689 0.33002 0.33602 0.34002 0.34864 0.35490 0.36016 0.36511 0.37089 0.37396 0.38931 0.39095 0.39655 0.40088 0.40649 0.41138 0.41991 0.42869 0.43795 0.44453 0.44952 0.46179 0.47174 0.47816 0.48387 0.49294 0.50799 0.51300 0.51850 0.53754 0.54659 0.55318 0.55805 0.57034 0.57070 0.57535 0.58147 0.58585 0.59286 0.60076 0.60764 0.63642 0.63994 0.64507 0.65162 0.65933 0.66971 0.68324 0.69039 0.69568 0.70246 0.71721 0.73314 0.73718 0.74884 0.74959 0.76375 0.78132 0.78532 0.79220 0.80149 0.80722 0.81776 0.82805 0.83493 0.84599 0.85348 0.86861 0.87312 0.87686 0.88227 0.89402 0.90504 0.91848 0.93948 0.95291 0.96350 0.97565 0.98322 1.00179 1.01963 1.02947 1.04241 1.04964 1.05912 1.06949 1.07960 1.08604 1.09404 1.10630 1.11934 1.14039 1.16639 1.18465 1.21003 1.23293 1.25600 1.27252 1.30673 1.36161 1.36735 1.41391 1.42040 1.45595 1.46512 1.50807 1.54421 1.70551 1.70865 1.78957 5.04589 5.05841 5.10325 5.87226 5.89011 5.90058 7.41594 8.90881 22.26610 22.29484 22.37846 22.38572 22.42713 22.45049 22.48353 22.50638 22.52036 22.52393 22.60392 22.61759 22.68331 22.69364 31.41405 31.42594 31.45478 31.52894 31.53444 31.53918 41.41349 41.42658 41.51215 41.53746 41.55526 191.67368 217.82828 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S O O O O O N N N N N N 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 0.067004 1.000288 -0.454894 -0.538777 -0.207843 -0.250810 -0.249868 -0.215415 0.029926 -0.682070 -0.414728 -0.142227 -0.047617 0.172311 0.203644 -0.301708 -0.167055 -0.299323 -0.228281 -0.165855 0.368303 0.030686 0.229952 0.243031 -0.415774 -0.510564 -0.509381 0.305115 0.270511 0.342604 0.241203 0.250486 0.331606 0.276484 0.239034 0.236246 0.234208 0.229203 0.262962 0.237384 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl S O O O O O N N N N N N C C C C C C C C C C C C C C 0.067004 1.000288 -0.454894 -0.538777 -0.207843 -0.250810 -0.249868 -0.215415 0.029926 -0.339466 -0.083122 -0.142227 -0.047617 0.172311 0.203644 -0.301708 0.138060 -0.028812 0.012921 0.084631 0.368303 0.030686 0.229952 0.243031 -0.139291 0.198924 0.220168 0.00000 -3.24792417e-01 -2.34971588e-01 2.80207356e+00 3.03005969e+02 2.89301890e+01 2.60480557e+02 2.41060055e+01 -6.29452494e+00 2.34267470e+02 -5.0867 -2.3081 -0.0011 0.0009 0.0010 3.0555 8.7854 12.9716 24.3637 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3445 12.9497 24.3505 37.6871 55.1913 75.6267 77.5658 89.1925 100.6522 110.6618 124.1067 132.6332 134.4900 141.9072 149.4526 171.3350 189.3763 205.0133 209.7099 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