Gaussian 09 GINC-KIMIK2075 CBGUSER 000232951 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 369.16109999999975 0 1 AuxInfo=1/0/N:18,17,16,15,21,23,20,10,19,24,22,13,12,9,14,11,2,1,6,8,7,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,22.1,23.1/rA:37ClClSO1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s3;s9;s4s6s9;s3;s6s12;s5s7s10;s12;s13;s15;s16s17;s8;s19;s19;s1s20;s21;s2s22s23;s9;s10;s10;s6;s15;s16;s7;s17;s18;s8;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13946.inp" -scrdir="/scratch/" chk=000232951.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232951 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 35 35 32 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 34.9688527 34.9688527 31.9720718 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 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 22 24 9 12 11 14 11 13 28 8 14 31 19 34 10 11 25 14 26 27 13 15 16 17 29 18 30 18 32 33 20 21 22 35 23 36 24 24 37 1.7195 1.7122 1.819 1.7475 1.2148 1.214 1.4123 1.4238 1.0272 1.4098 1.4141 1.0202 1.446 1.0421 1.5184 1.5179 1.1188 1.5151 1.1155 1.1216 1.4065 1.395 1.4088 1.3973 1.0938 1.3954 1.0879 1.4009 1.0891 1.0913 1.4056 1.4138 1.3952 1.0898 1.3919 1.0899 1.3976 1.4009 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 11 13 8 8 14 7 7 19 3 3 3 10 10 11 9 9 9 14 14 26 4 4 6 3 3 13 6 6 12 5 5 7 12 12 17 13 13 18 15 15 18 16 16 17 8 8 20 19 19 22 19 19 23 1 1 20 21 21 24 2 2 22 3 6 6 6 7 7 7 8 8 8 9 9 9 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 13 28 28 14 31 31 19 34 34 10 11 25 11 25 25 14 26 27 26 27 27 6 9 9 13 15 15 12 16 16 7 10 10 17 29 29 18 30 30 18 32 32 17 33 33 20 21 21 22 35 35 23 36 36 20 24 24 24 37 37 22 23 23 99.8108 126.2736 116.3294 117.2868 121.9809 113.0623 123.8507 116.9142 109.2021 111.7212 106.3902 108.3383 110.4659 111.6553 111.4994 108.4464 113.4501 110.3791 110.6156 110.7432 107.8026 103.3494 118.114 124.5541 117.2318 119.5517 119.5219 120.8327 120.8975 119.4903 119.6122 119.9426 124.4935 115.3291 119.3839 120.4633 120.1528 119.1954 120.6798 120.1248 120.1006 119.8998 119.9995 120.8704 119.4555 119.6739 122.3994 117.0403 120.21 118.7892 121.5078 119.6992 120.1016 120.3428 119.5549 119.1117 119.6742 121.2141 119.7685 120.3996 119.8313 120.3345 119.7544 119.9108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 13 13 28 28 11 11 28 28 14 14 31 31 8 8 31 31 7 7 34 34 3 3 3 11 11 11 25 25 25 3 3 10 10 25 25 9 9 26 26 27 27 3 3 15 15 3 3 13 13 6 6 12 12 12 12 29 29 13 13 30 30 15 15 32 32 8 8 21 21 8 8 20 20 19 19 35 35 19 19 36 36 1 1 20 20 21 21 37 37 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 12 12 11 11 11 11 13 13 13 13 8 8 8 8 14 14 14 14 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 10 11 25 13 15 4 9 4 9 12 16 12 16 19 34 19 34 5 10 5 10 20 21 20 21 14 26 27 14 26 27 14 26 27 4 6 4 6 4 6 5 7 5 7 5 7 6 16 6 16 17 29 17 29 18 30 18 30 18 32 18 32 17 33 17 33 16 33 16 33 22 35 22 35 23 36 23 36 1 24 1 24 24 37 24 37 2 23 2 23 2 22 2 22 -176.276 -56.0956 62.5576 37.0702 -146.4196 174.229 -9.2394 -1.828 174.7036 -16.2293 163.8446 159.7942 -20.1318 -81.666 46.3802 86.7389 -145.2149 -6.672 178.6468 -173.8058 11.513 -24.7541 162.0355 -151.5723 35.2173 -52.9557 -177.9143 68.326 -170.9667 64.0747 -49.685 67.5466 -57.412 -171.1717 -136.6055 47.1093 -19.7686 163.9462 103.4694 -72.8159 121.7637 -63.8292 -113.4739 60.9333 -1.0829 173.3243 -4.015 175.9109 179.5216 -0.5525 -175.6855 4.2682 0.779 -179.2674 179.8565 -0.1251 -0.0705 179.9479 -0.385 179.7088 179.6612 -0.245 0.4614 -179.7189 -179.5569 0.2628 -0.2358 179.9449 179.6704 -0.149 -172.2899 8.4282 0.7113 -178.5706 172.441 -7.2494 -0.9261 179.3835 179.8194 -0.102 -0.8854 179.1932 0.5169 -179.7637 -179.7903 -0.0709 -0.0167 179.7768 179.9042 -0.3023 179.8861 0.0913 0.165 -179.6297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 222 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 37 37 37 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= 16653 NPrTT= 83161 LenC2= 13762 LenP2D= 41656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.09D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00262 0.00434 0.00886 0.01032 0.01263 0.01450 0.01666 0.01733 0.01748 0.01813 0.01889 0.01910 0.01972 0.02050 0.02053 0.02085 0.02095 0.02098 0.02104 0.02117 0.02121 0.02127 0.02133 0.02144 0.02146 0.02161 0.02741 0.03432 0.03949 0.04218 0.04872 0.05192 0.05847 0.08640 0.09692 0.13359 0.14328 0.15644 0.15849 0.15972 0.15989 0.15997 0.15999 0.16003 0.16010 0.16027 0.16131 0.19519 0.21647 0.21989 0.22217 0.22376 0.22433 0.22573 0.23013 0.23772 0.23848 0.24018 0.24415 0.24609 0.24711 0.24981 0.25058 0.25280 0.25862 0.27479 0.29720 0.30598 0.31132 0.31376 0.31614 0.31753 0.32100 0.34012 0.34366 0.34563 0.34668 0.34831 0.34917 0.34939 0.35056 0.39234 0.39668 0.40737 0.40916 0.41118 0.41514 0.41576 0.42657 0.42884 0.43140 0.43350 0.44327 0.44413 0.44742 0.45119 0.45623 0.45995 0.46132 0.46536 0.48342 0.59394 0.91754 0.97430 RFO step: Lambda=-5.03890193D-08. 1 2 3 0.00126025 0.00000190 0.00000000 0.00000079 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 3.43580 3.42514 3.60746 3.46088 2.39056 2.38171 2.63243 2.68898 1.93663 2.64545 2.65043 1.93207 2.68171 1.93568 2.90693 2.90442 2.09348 2.89740 2.09146 2.08272 2.68742 2.66733 2.67910 2.66976 2.06934 2.66426 2.07247 2.67320 2.06815 2.06892 2.67833 2.68633 2.65869 2.06637 2.65721 2.07022 2.66284 2.66849 2.06691 1.66636 2.23407 1.99424 2.05448 2.12673 2.02779 2.12426 2.09249 1.98725 2.03558 1.91396 1.91287 1.84304 1.94615 1.96179 1.88279 2.01485 1.88921 1.91828 1.91987 1.86270 1.85231 2.11577 2.14358 2.02296 2.08679 2.09635 2.09880 2.11326 2.08680 2.08241 2.11815 2.15157 2.01248 2.09577 2.08476 2.10265 2.09909 2.08468 2.09942 2.09210 2.09009 2.10095 2.09792 2.08747 2.09775 2.12292 2.07206 2.08725 2.08396 2.10782 2.09082 2.09619 2.09955 2.08744 2.05830 2.10684 2.11801 2.10331 2.09942 2.08044 2.12874 2.07688 2.07756 3.14056 -1.00084 1.02300 0.63260 -2.56250 3.12045 -0.06492 -0.05189 3.04592 -0.41236 2.77019 2.76090 -0.33974 -1.55337 0.97809 1.68728 -2.06444 -0.02604 -3.12151 3.01103 -0.08443 -0.17395 3.01465 -2.68919 0.49941 -1.08084 3.04243 1.02659 3.08042 0.92050 -1.09534 0.96360 -1.19632 3.07103 -2.36146 0.82468 -0.23890 2.94724 1.92326 -1.17378 2.33721 -0.85150 -1.80225 1.29223 0.19987 -2.98884 -0.01944 3.08130 -3.10745 -0.00671 -3.06584 0.07733 0.02188 -3.11814 3.08812 -0.05345 -0.01325 3.12837 -0.01708 3.13511 3.12292 -0.00808 0.01809 -3.13383 -3.12353 0.00774 -0.00288 -3.13408 3.12806 -0.00315 -3.08451 0.09375 0.00967 -3.09525 3.09443 -0.04416 -0.00114 -3.13973 -3.14137 -0.00800 -0.03608 3.09729 -0.00932 3.13781 3.12929 -0.00676 -0.00936 3.13082 3.14068 -0.00232 -3.13194 0.01102 0.00417 -3.13605 -0.00002 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00003 0.00006 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00015 0.00017 0.00019 0.00012 0.00014 0.00018 0.00010 0.00013 -0.00004 -0.00003 -0.00008 -0.00006 -0.00003 -0.00002 -0.00009 -0.00021 -0.00006 -0.00018 -0.00002 -0.00014 0.00000 -0.00002 0.00005 0.00004 0.00007 0.00003 0.00001 -0.00002 -0.00007 -0.00003 -0.00005 -0.00001 -0.00005 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00003 -0.00004 0.00003 0.00005 0.00001 0.00002 0.00008 0.00026 0.00008 0.00026 -0.00006 -0.00015 -0.00005 -0.00014 0.00001 -0.00005 -0.00017 -0.00023 -0.00001 -0.00007 0.00008 0.00002 0.00004 -0.00008 0.00010 -0.00002 -0.00007 0.00005 -0.00001 0.00010 -0.00007 -0.00013 0.00013 0.00000 0.00000 0.00001 0.00007 -0.00004 0.00002 0.00012 0.00006 -0.00002 0.00014 0.00004 -0.00001 0.00005 -0.00002 0.00001 0.00002 0.00001 0.00010 0.00002 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00004 0.00004 0.00000 -0.00004 -0.00001 0.00008 0.00005 0.00003 0.00002 0.00011 -0.00012 0.00003 -0.00028 0.00005 0.00002 -0.00034 -0.00035 -0.00021 0.00002 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0.00000 -0.00002 0.00005 0.00007 0.00001 0.00002 -0.00008 -0.00016 -0.00005 -0.00013 0.00022 0.00028 0.00019 0.00025 -0.00001 -0.00011 0.00007 -0.00003 -0.00017 -0.00007 -0.00023 -0.00014 0.00006 0.00003 0.00016 0.00014 -0.00002 0.00000 -0.00012 -0.00009 3.43573 3.42501 3.60759 3.46088 2.39057 2.38172 2.63250 2.68894 1.93665 2.64557 2.65049 1.93205 2.68185 1.93572 2.90692 2.90447 2.09346 2.89741 2.09148 2.08274 2.68752 2.66735 2.67908 2.66977 2.06935 2.66429 2.07248 2.67320 2.06815 2.06892 2.67826 2.68636 2.65873 2.06638 2.65717 2.07021 2.66293 2.66854 2.06694 1.66637 2.23418 1.99412 2.05451 2.12645 2.02784 2.12428 2.09214 1.98690 2.03537 1.91398 1.91283 1.84295 1.94613 1.96190 1.88280 2.01509 1.88924 1.91823 1.91982 1.86266 1.85215 2.11577 2.14370 2.02284 2.08684 2.09641 2.09870 2.11322 2.08679 2.08245 2.11795 2.15170 2.01256 2.09584 2.08474 2.10260 2.09911 2.08466 2.09942 2.09210 2.09008 2.10096 2.09788 2.08749 2.09776 2.12296 2.07205 2.08723 2.08408 2.10775 2.09078 2.09614 2.09955 2.08750 2.05833 2.10689 2.11793 2.10342 2.09941 2.08034 2.12876 2.07693 2.07750 3.14057 -1.00087 1.02291 0.63237 -2.56271 3.12006 -0.06538 -0.05184 3.04591 -0.41217 2.77042 2.76063 -0.33996 -1.55669 0.97324 1.68633 -2.06693 -0.02526 -3.12093 3.00933 -0.08634 -0.17293 3.01565 -2.68655 0.50202 -1.08102 3.04212 1.02649 3.08028 0.92024 -1.09540 0.96340 -1.19665 3.07090 -2.36121 0.82500 -0.23866 2.94755 1.92363 -1.17335 2.33835 -0.85017 -1.80093 1.29374 0.20094 -2.98757 -0.01926 3.08143 -3.10729 -0.00660 -3.06589 0.07724 0.02184 -3.11821 3.08797 -0.05357 -0.01335 3.12829 -0.01713 3.13510 3.12291 -0.00805 0.01811 -3.13382 -3.12353 0.00772 -0.00283 -3.13402 3.12806 -0.00313 -3.08459 0.09359 0.00962 -3.09538 3.09465 -0.04388 -0.00095 -3.13948 -3.14138 -0.00811 -0.03601 3.09725 -0.00949 3.13774 3.12906 -0.00690 -0.00930 3.13085 3.14085 -0.00219 -3.13196 0.01103 0.00406 -3.13614 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000011 0.008727 0.001260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.304061e-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 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 22 24 9 12 11 14 11 13 28 8 14 31 19 34 10 11 25 14 26 27 13 15 16 17 29 18 30 18 32 33 20 21 22 35 23 36 24 24 37 1.8181 1.8125 1.909 1.8314 1.265 1.2603 1.393 1.4229 1.0248 1.3999 1.4025 1.0224 1.4191 1.0243 1.5383 1.537 1.1078 1.5332 1.1068 1.1021 1.4221 1.4115 1.4177 1.4128 1.095 1.4099 1.0967 1.4146 1.0944 1.0948 1.4173 1.4215 1.4069 1.0935 1.4061 1.0955 1.4091 1.4121 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 9 11 11 13 8 8 14 7 7 19 3 3 3 10 10 11 9 9 9 14 14 26 4 4 6 3 3 13 6 6 12 5 5 7 12 12 17 13 13 18 15 15 18 16 16 17 8 8 20 19 19 22 19 19 23 1 1 20 21 21 24 2 2 22 3 6 6 6 7 7 7 8 8 8 9 9 9 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 13 28 28 14 31 31 19 34 34 10 11 25 11 25 25 14 26 27 26 27 27 6 9 9 13 15 15 12 16 16 7 10 10 17 29 29 18 30 30 18 32 32 17 33 33 20 21 21 22 35 35 23 36 36 20 24 24 24 37 37 22 23 23 95.4752 128.003 114.2618 117.7132 121.8528 116.1838 121.7113 119.8907 113.8611 116.6299 109.6616 109.5993 105.5983 111.5064 112.4022 107.876 115.4426 108.2439 109.9092 110.0006 106.7248 106.1296 121.2247 122.8182 115.9069 119.564 120.1121 120.2524 121.0808 119.5648 119.3134 121.3611 123.2758 115.3069 120.0788 119.4479 120.4732 120.269 119.4431 120.288 119.8682 119.7535 120.3755 120.2018 119.6035 120.192 121.6346 118.7203 119.5908 119.4024 120.7693 119.7951 120.1029 120.2954 119.6015 117.9322 120.7131 121.353 120.5108 120.288 119.2005 121.9679 118.9965 119.0355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 12 12 12 9 9 13 13 28 28 11 11 28 28 14 14 31 31 8 8 31 31 7 7 34 34 3 3 3 11 11 11 25 25 25 3 3 10 10 25 25 9 9 26 26 27 27 3 3 15 15 3 3 13 13 6 6 12 12 12 12 29 29 13 13 30 30 15 15 32 32 8 8 21 21 8 8 20 20 19 19 35 35 19 19 36 36 1 1 20 20 21 21 37 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 12 12 11 11 11 11 13 13 13 13 8 8 8 8 14 14 14 14 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 10 11 25 13 15 4 9 4 9 12 16 12 16 19 34 19 34 5 10 5 10 20 21 20 21 14 26 27 14 26 27 14 26 27 4 6 4 6 4 6 5 7 5 7 5 7 6 16 6 16 17 29 17 29 18 30 18 30 18 32 18 32 17 33 17 33 16 33 16 33 22 35 22 35 23 36 23 36 1 24 1 24 24 37 24 37 2 23 2 23 2 22 2 179.9406 -57.3439 58.6135 36.2451 -146.8203 178.7887 -3.7198 -2.973 174.5186 -23.6264 158.72 158.1877 -19.4658 -89.0014 56.0404 96.6743 -118.2839 -1.4923 -178.8494 172.5195 -4.8376 -9.9664 172.7269 -154.0795 28.6139 -61.9273 174.3184 58.8194 176.495 52.7407 -62.7583 55.2103 -68.544 175.9571 -135.3017 47.2508 -13.6879 168.8646 110.1947 -67.2528 133.912 -48.7874 -103.2613 74.0393 11.4516 -171.2478 -1.1136 176.5458 -178.0439 -0.3845 -175.6598 4.4306 1.2536 -178.6561 176.9363 -3.0624 -0.759 179.2423 -0.9786 179.6284 178.9301 -0.4629 1.0363 -179.5554 -178.9651 0.4433 -0.1648 -179.5696 179.2244 -0.1804 -176.7295 5.3713 0.5542 -177.3449 177.2979 -2.5303 -0.0651 -179.8933 -179.9872 -0.4584 -2.0672 177.4615 -0.5342 179.7834 179.2952 -0.3872 -0.5365 179.3826 179.9478 -0.1331 -179.4468 0.6316 0.239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 369.16109999999975 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9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74381 1.22404 0.97446 1.00960 1.08958 0.92117 1.79717 1.78939 1.80236 0.22715 0.22777 0.22743 0.85917 0.76052 0.91768 0.80706 0.64749 0.95605 0.74381 1.22405 0.97437 1.00978 1.08902 0.91735 1.79993 1.78778 1.80135 0.22714 0.22790 0.22755 0.89269 0.74036 0.90470 0.85746 0.61025 0.93228 0.74104 1.22735 0.97782 1.00706 1.07606 0.88505 1.80544 1.79135 1.80046 0.20924 0.21149 0.21053 0.79673 0.61651 0.72827 0.71518 0.28582 0.58917 1.13244 0.85924 0.97175 0.83982 1.25371 1.14084 1.01729 0.36297 0.25933 0.35777 1.13244 0.85922 0.97372 0.83255 1.26669 1.03238 1.11242 0.36749 0.35410 0.25510 1.15916 0.83109 0.82241 0.75803 0.98327 0.96316 1.16931 0.21567 0.07688 0.48042 1.15919 0.83114 0.82624 0.72130 0.87018 1.20315 1.01220 0.10483 0.48035 0.17969 1.15936 0.83087 0.83725 0.81147 0.84942 0.95753 1.21905 0.11711 0.13637 0.42974 1.17427 0.81402 0.71306 0.74217 0.88298 0.87472 0.89460 0.17014 0.10947 0.22600 1.17420 0.81415 0.71917 0.67074 0.86365 0.87814 0.95870 0.06324 0.10184 0.27532 1.17450 0.81401 0.79070 0.19822 0.90885 0.84836 0.74538 0.12445 0.03723 0.14886 1.17423 0.81394 0.73795 0.63188 0.89449 0.91147 0.85203 0.09157 0.06239 0.20253 1.17433 0.81399 0.76303 0.27493 0.90595 0.84113 0.84378 -0.20419 -0.08075 0.10874 1.17451 0.81394 0.79042 0.25284 0.91429 0.75411 0.82940 0.10438 0.14129 0.03064 1.17436 0.81401 0.75514 0.53250 0.93292 0.90753 0.78783 0.17056 -0.04485 0.22802 1.17432 0.81409 0.74955 0.52751 0.91578 0.91650 0.80980 0.19350 0.05758 0.24060 1.17437 0.81415 0.75495 0.51254 0.89651 0.94117 0.78813 0.01949 0.13890 0.20710 1.17439 0.81415 0.75656 0.51279 0.90648 0.93205 0.78209 0.05089 0.06840 0.21120 1.17443 0.81401 0.77232 0.32176 0.92339 0.84635 0.79643 -0.18763 -0.11310 0.15350 1.17426 0.81404 0.74803 0.49095 0.94105 0.88920 0.82638 0.17631 -0.01814 0.24959 1.17430 0.81413 0.74764 0.54307 0.89900 0.93546 0.81267 0.09316 0.18237 0.23605 1.17433 0.81388 0.74621 0.62661 0.89253 0.85278 0.86481 -0.09215 -0.01260 0.22415 1.17436 0.81408 0.75445 0.49761 0.93452 0.90339 0.78798 0.15586 -0.06540 0.22077 1.17428 0.81396 0.74293 0.62412 0.90845 0.84270 0.87470 -0.02521 0.00812 0.21641 0.50521 0.20111 0.49987 0.23047 0.49536 0.22880 0.48670 0.18220 0.51131 0.23180 0.51747 0.24020 0.49576 0.19213 0.51738 0.24048 0.51714 0.24768 0.48887 0.20626 0.51023 0.22258 0.51558 0.24653 0.51239 0.23155 1.5665 0.8099 3.1381 3.5997 -145.6300 -163.8048 -165.7255 21.2378 4.0226 -6.1063 12.7568 -5.4180 -7.3387 21.2378 4.0226 -6.1063 126.6436 -66.5329 47.2054 34.7429 -18.1148 14.5793 47.3760 -33.0395 26.4265 11.5806 -8327.3112 -4500.1272 -489.3349 918.2075 42.0129 677.8519 60.2637 -149.6565 81.2166 -2420.3813 -1700.6743 -906.9770 115.3822 -61.8807 82.2347 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.16109999999975 AuxInfo=1/0/N:18,17,16,15,21,23,20,10,19,24,22,13,12,9,14,11,2,1,6,8,7,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,22.1,23.1/rA:37ClClSO1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s3;s9;s4s6s9;s3;s6s12;s5s7s10;s12;s13;s15;s16s17;s8;s19;s19;s1s20;s21;s2s22s23;s9;s10;s10;s6;s15;s16;s7;s17;s18;s8;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.297468 0.000000 4.618610 7.468030 0.000000 8.331819 10.970180 3.908805 0.000000 6.118650 7.445064 3.977024 5.232505 0.000000 7.169639 10.173499 3.083252 2.316865 6.066617 0.000000 5.406206 6.906094 3.742887 4.991775 2.322828 5.399601 0.000000 5.244270 6.065488 4.776007 6.389452 2.799689 6.716974 1.399914 0.000000 5.941764 8.513049 1.908984 2.463746 3.660178 2.484671 3.003465 4.348866 0.000000 6.522175 8.668222 2.826061 2.826045 2.461669 3.805123 2.481218 3.801675 1.538281 0.000000 7.176030 9.935592 2.823973 1.265032 4.927944 1.393022 4.433319 5.813629 1.536953 2.542054 0.000000 4.859114 8.029378 1.831419 4.299325 5.687808 2.477210 4.926294 5.945182 2.768663 4.179777 3.054115 0.000000 6.215566 9.359195 2.818977 3.661690 6.416269 1.422948 5.562636 6.733991 2.953332 4.457591 2.531043 1.422123 0.000000 5.848603 7.530076 3.296596 4.346326 1.260347 5.070691 1.402546 2.449340 2.596852 1.533240 3.941304 4.823984 5.432779 0.000000 4.157149 7.434640 2.817836 5.704624 6.562283 3.763815 5.700969 6.491395 4.048884 5.392515 4.455807 1.411493 2.457104 5.780450 0.000000 6.865894 10.063880 4.137200 4.750368 7.796020 2.454680 6.777416 7.886733 4.311692 5.830774 3.758903 2.450826 1.417721 6.781881 2.827408 0.000000 5.090426 8.316411 4.135056 6.452482 7.916564 4.258342 6.897044 7.688173 5.124541 6.571953 5.247905 2.446860 2.836177 7.064835 1.412778 2.448539 0.000000 6.391010 9.600892 4.654303 6.050134 8.455173 3.746454 7.366148 8.313725 5.227823 6.753674 4.964326 2.824765 2.452076 7.494517 2.446950 1.409865 1.414596 0.000000 4.098811 4.648327 4.840452 7.232458 3.470700 7.187110 2.440011 1.419099 4.945668 4.655381 6.473311 5.923485 6.938308 3.314964 6.177823 8.016190 7.376861 8.212853 0.000000 2.771556 4.137323 3.981337 6.968505 3.876335 6.512089 2.867846 2.476381 4.530554 4.626676 6.025633 4.879083 6.036401 3.567787 4.934379 7.039549 6.130703 7.083748 1.417309 0.000000 4.627896 4.104791 6.180497 8.614206 4.440380 8.605832 3.723992 2.444055 6.358028 5.971537 7.886943 7.255358 8.318402 4.540874 7.381238 9.357326 8.544782 9.462600 1.421543 2.453434 0.000000 1.818148 2.824041 4.803792 8.160378 5.056994 7.452718 4.273661 3.749004 5.699729 5.917219 7.137319 5.489880 6.769264 4.897021 5.192891 7.629361 6.284223 7.423598 2.438459 1.406916 2.810025 0.000000 4.119012 2.785790 6.726070 9.592998 5.496715 9.324801 4.888496 3.733907 7.227505 7.010767 8.754050 7.665316 8.850839 5.640365 7.542071 9.794885 8.641306 9.705519 2.450120 2.826711 1.406133 2.431291 0.000000 2.812167 1.812503 6.147560 9.403308 5.771343 8.822596 5.121129 4.253843 6.958084 7.000219 8.436219 6.898747 8.170448 5.800993 6.570524 9.019319 7.611710 8.776516 2.836096 2.455210 2.446925 1.409116 1.412105 0.000000 5.694049 8.198939 2.451286 3.095611 4.072258 2.799719 2.721882 3.999797 1.107823 2.211900 2.152857 2.847450 3.010509 2.864930 3.948396 4.193261 4.914654 5.012785 4.596784 4.199604 6.007709 5.386003 6.881242 6.628572 0.000000 7.468123 9.517927 3.805680 2.577090 3.077631 4.067612 2.875906 4.181007 2.158053 1.106755 2.706182 4.925341 4.942213 2.176356 6.194010 6.234809 7.266277 7.280873 5.259119 5.417145 6.527830 6.768659 7.679947 7.796062 2.586186 0.000000 6.934108 9.103673 2.984820 2.896330 2.550615 4.047870 3.371870 4.570420 2.176158 1.102130 2.810296 4.495643 4.781770 2.130281 5.729845 6.185141 6.939838 7.129490 5.317954 5.235018 6.572348 6.431378 7.549913 7.501748 3.113871 1.765599 0.000000 8.144732 11.182528 4.059193 2.474863 6.921124 1.024823 6.307984 7.650886 3.396199 4.578489 2.040586 3.360765 2.105081 5.940953 4.539531 2.643700 4.807319 4.033789 8.180433 7.531975 9.601029 8.471917 10.341423 9.843826 3.707021 4.681191 4.733901 0.000000 3.154497 6.451416 2.938713 6.372501 6.351218 4.644555 5.603189 6.199595 4.442232 5.597723 5.127095 2.170533 3.445271 5.715977 1.095045 3.922308 2.182705 3.442868 5.670251 4.327786 6.762806 4.362667 6.770714 5.702992 4.356684 6.503750 5.909348 5.490649 0.000000 7.935641 11.105186 4.995914 4.791101 8.476954 2.674517 7.437253 8.609680 4.866709 6.334946 4.021373 3.443396 2.177446 7.421293 3.924027 1.096706 3.443859 2.179480 8.862243 7.970392 10.223745 8.633144 10.734859 10.016952 4.751007 6.578289 6.679348 2.450144 5.018839 0.000000 5.620725 7.323733 3.807199 4.680803 3.241842 4.949592 1.022405 2.065959 2.780190 2.647856 4.080758 4.648568 5.108226 2.126018 5.444927 6.222147 6.508691 6.846555 3.026973 3.274315 4.316718 4.646200 5.430191 5.575734 2.166143 2.840744 3.699072 5.820901 5.497731 6.811216 0.000000 5.025414 8.140412 4.991038 7.537878 8.672583 5.352722 7.630576 8.285172 6.107729 7.513641 6.323501 3.436411 3.930581 7.876039 2.174469 3.441586 1.094415 2.182778 7.814393 6.501165 8.871046 6.425159 8.801403 7.665174 5.852058 8.246897 7.886317 5.884718 2.511258 4.350386 7.272238 0.000000 7.200976 10.356940 5.748869 6.920027 9.536765 4.622601 8.377267 9.301147 6.263545 7.797252 5.903431 3.919586 3.440985 8.556052 3.440539 2.170572 2.181157 1.094827 9.181980 8.044745 10.400304 8.313570 10.595633 9.631821 6.000720 8.271995 8.183618 4.739609 4.350918 2.503839 7.807670 2.518594 0.000000 6.099776 6.580876 5.539542 6.826661 2.779010 7.431766 2.041842 1.024317 4.999709 4.174965 6.408166 6.832547 7.576482 2.752309 7.446847 8.773934 8.668650 9.267277 2.089535 3.339901 2.636053 4.509358 4.025154 4.798461 4.756056 4.415000 4.841257 8.329717 7.152545 9.458333 2.768739 9.284936 10.265333 0.000000 2.878367 4.992680 2.944049 6.005612 3.650500 5.431671 2.554951 2.736086 3.544649 3.865605 5.002591 3.813870 4.954983 3.099975 4.001944 5.998864 5.248161 6.125070 2.188643 1.093478 3.450570 2.168870 3.919486 3.439613 3.245956 4.713418 4.487141 6.453583 3.528312 6.924332 2.811410 5.739871 7.122425 3.683603 0.000000 5.723403 4.953188 6.962163 9.034058 4.670418 9.257038 4.062371 2.673272 6.921741 6.349172 8.426889 8.110590 9.093731 4.866702 8.339959 10.167845 9.509017 10.359644 2.189096 3.449032 1.095514 3.905497 2.167765 3.435526 6.574667 6.765735 6.951945 10.225735 7.776618 10.982483 4.672198 9.879354 11.302421 2.461468 4.362790 0.000000 4.979261 2.893872 7.803032 10.638633 6.357068 10.415868 5.856429 4.615224 8.295894 8.013467 9.826266 8.749196 9.941388 6.597453 8.585898 10.870211 9.657149 10.746222 3.443891 3.920438 2.173678 3.420082 1.093764 2.167347 7.948103 8.648725 8.530674 11.431606 7.782611 11.812310 6.410277 9.762491 11.615182 4.743787 5.013083 2.498935 0.000000 0.2711403 0.1171989 0.0862598 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= 278 278 278 278 278 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 16653 NPrTT= 83161 LenC2= 13533 LenP2D= 40821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.55D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 276 276 276 276 276 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2248.43113880264 -2248.21083069047 0.220308112174 -2248.73275438023 -0.521923689759 -2248.75060704093 -0.017852660704 -2248.90852692688 -0.157919885944 -2248.91334431864 -0.004817391763 -2248.91470314816 -0.001358829524 -2248.91486792245 -0.000164774287 -2248.91489547495 -0.000027552504 -2248.91495105955 -0.000055584600 -2248.91495812795 -0.000007068395 -2248.91495381582 0.000004312125 -2248.91495978096 -0.000005965132 -2248.91495996921 -0.000000188252 -2248.91495997438 -0.000000005172 -2248.91495997489 -0.000000000514 -2248.91495997494 -0.000000000047 -2248.91495997496 -0.000000000017 -2248.91495997 18 2.242154187478e+03 -1.021075041782e+04 3.265364247937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274404 IEndB= 274404 NGot= 402653184 MDV= 402479811 LenX= 402479811 LenY= 402395270 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. 6.16291004e-01 3.18621381e-01 1.23464167e+00 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 17 17 16 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 0.027616761 0.037326830 0.003388252 -0.024424247 0.042690776 -0.012561941 -0.030600860 -0.003806692 -0.032871151 0.029025741 -0.068328616 0.002501775 -0.031764679 -0.016963394 -0.060756086 -0.013106418 0.007564005 -0.006057657 0.007171750 0.006125647 0.006289961 -0.005090944 -0.002115078 -0.018770766 0.004301056 -0.003642051 0.018769325 0.012770101 -0.025129842 -0.002411291 -0.002560899 0.056518673 0.004761124 0.008956423 0.009188821 0.006572789 0.012760539 -0.006082338 0.009298136 0.015067134 0.010747988 0.058589784 -0.006598998 0.007253805 -0.003699138 0.000683959 -0.002789776 0.000236863 -0.003307495 0.010315106 -0.001771996 0.007460677 0.010919099 0.002252782 -0.001382158 -0.014340971 0.007184081 0.003159734 -0.007373086 0.003418128 0.000297076 -0.005718230 0.001127715 -0.013875816 -0.025170278 -0.001269118 -0.005262662 -0.001649766 -0.002623772 0.008313677 -0.026211177 0.006080214 0.001484685 -0.000040241 -0.005818177 -0.002469470 0.006298570 -0.000855439 -0.005767139 0.007876497 0.007038688 -0.003847163 -0.003754841 0.000504867 -0.000148370 -0.001212178 0.000096792 0.004702354 -0.001996149 0.002447783 0.004599326 -0.004867490 0.000601975 -0.001559180 0.003387558 -0.000316184 0.001571902 0.002138917 0.000767380 0.002704156 0.006263447 0.007807600 0.001590940 -0.000568493 -0.000071086 -0.001562508 -0.003591051 0.000707880 -0.000908986 0.000735998 -0.000590087 0.068328616 0.016348301 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2248.94590679936 -2248.94596909273 -0.000062293365 -2248.94596950325 -0.000000410523 -2248.94596926811 0.000000235143 -2248.94615196698 -0.000182698866 -2248.94615732265 -0.000005355672 -2248.94615522372 0.000002098925 -2248.94615799647 -0.000002772749 -2248.94615805357 -0.000000057096 -2248.94615805537 -0.000000001802 -2248.94615805574 -0.000000000367 -2248.94615805574 -0.000000000002 -2248.94615805572 0.000000000022 -2248.94615806 13 2.240813988031e+03 -1.007798203539e+04 3.199805999129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274404 IEndB= 274404 NGot= 402653184 MDV= 402479811 LenX= 402479811 LenY= 402395270 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 -100.712316 -100.707179 -88.117514 -18.766652 -18.756762 -14.078128 -14.066871 -14.065990 -10.035456 -10.026153 -9.982752 -9.981540 -9.979803 -9.972786 -9.971784 -9.961220 -9.936113 -9.934508 -9.931867 -9.930591 -9.929532 -9.926024 -9.925386 -9.924592 -9.191223 -9.186091 -7.718500 -7.017218 -7.012217 -7.003175 -7.002771 -6.997948 -6.997558 -5.741546 -5.737314 -5.727447 -0.984262 -0.981201 -0.931021 -0.892324 -0.834076 -0.805000 -0.800090 -0.778806 -0.778259 -0.751059 -0.721546 -0.702777 -0.689636 -0.676901 -0.659129 -0.627409 -0.594901 -0.587500 -0.578453 -0.565736 -0.565054 -0.523932 -0.520521 -0.513352 -0.497833 -0.473554 -0.463260 -0.444608 -0.443678 -0.434902 -0.433484 -0.424748 -0.413190 -0.410806 -0.399020 -0.395524 -0.392943 -0.383930 -0.375948 -0.366115 -0.364602 -0.360209 -0.357488 -0.346939 -0.342103 -0.338957 -0.325818 -0.321976 -0.311939 -0.299783 -0.290506 -0.283892 -0.272386 -0.266542 -0.264367 -0.250333 -0.239042 -0.233901 -0.226373 -0.224286 -0.209276 -0.195838 -0.086975 -0.063298 -0.058427 -0.050978 -0.045432 -0.042322 -0.034316 -0.021254 0.008596 0.011560 0.031623 0.045734 0.055382 0.078260 0.083074 0.091016 0.094037 0.099878 0.108603 0.114590 0.117330 0.123771 0.127154 0.130630 0.139617 0.148166 0.152453 0.164177 0.168036 0.177840 0.184259 0.198099 0.200314 0.214916 0.218402 0.219810 0.228711 0.239364 0.244766 0.253637 0.255519 0.266286 0.267334 0.274582 0.284211 0.286562 0.295966 0.300087 0.306949 0.317470 0.323224 0.325547 0.328161 0.334111 0.336133 0.340262 0.345549 0.354404 0.356300 0.358552 0.366633 0.372754 0.375186 0.378002 0.380844 0.381605 0.391737 0.394822 0.400698 0.403646 0.410364 0.416111 0.420674 0.422551 0.425608 0.442508 0.446704 0.457690 0.462340 0.466801 0.477000 0.481842 0.493209 0.500039 0.510618 0.518353 0.521372 0.529714 0.541418 0.564401 0.574449 0.580360 0.589484 0.594107 0.599286 0.615109 0.628418 0.632624 0.647216 0.654422 0.661503 0.670095 0.674975 0.683069 0.694315 0.706554 0.714635 0.721902 0.730630 0.744456 0.765997 0.771590 0.781529 0.791988 0.802040 0.808397 0.823337 0.825986 0.840616 0.853689 0.868968 0.890941 0.896718 0.909429 0.913802 0.922719 0.926585 0.951958 0.957638 0.974231 0.990423 1.009098 1.010534 1.021460 1.036337 1.067327 1.080375 1.100174 1.111405 1.121462 1.142357 1.148219 1.162657 1.194410 1.205005 1.240764 1.273488 1.285287 1.348536 1.386107 1.409761 1.448454 1.459499 1.507229 1.653721 1.682140 5.128147 5.189929 5.259296 5.855750 5.862756 5.890105 5.898083 5.919107 5.974642 7.473258 8.744082 8.904182 22.239981 22.263906 22.391223 22.455776 22.508900 22.515711 22.551752 22.555068 22.567631 22.621764 22.632653 22.638331 22.644929 22.677917 22.756809 22.767962 31.414976 31.480314 31.505730 41.524644 41.538632 191.729742 217.639448 217.817064 137.016885 137.016892 121.095960 29.117407 29.117301 22.046766 22.047703 22.044230 15.957321 15.957431 15.956051 15.956014 15.957044 15.955950 15.956691 15.954555 15.955126 15.954809 15.955161 15.954898 15.956135 15.956070 15.954881 15.953575 21.398278 21.398257 18.392837 20.478880 20.478782 20.497820 20.497862 20.497906 20.497990 17.453291 17.459720 17.473141 2.253529 2.440155 2.364645 2.072557 1.906525 1.941393 1.713677 2.733441 1.762158 2.113639 1.726893 1.731026 1.903366 1.879805 2.021061 1.892250 1.728599 1.564498 1.509739 1.745522 1.597420 1.552118 1.491458 1.356379 1.492954 1.424366 1.322281 1.785866 1.346430 1.515107 1.507834 1.609836 1.578463 1.328316 1.584387 1.356964 1.767076 1.607425 1.201316 1.982365 1.789155 1.372100 1.928152 1.517451 1.450425 1.547962 1.588990 1.602043 1.708289 1.976390 1.583461 2.257936 1.482784 1.982911 2.473650 1.957080 2.080833 1.663356 2.145688 2.012551 1.787607 1.765725 1.959541 1.441584 1.527358 2.056659 2.584766 1.737488 1.847526 1.930245 2.296561 2.839231 1.918229 1.345576 1.633573 1.710687 1.837141 1.293261 1.791586 1.521331 1.785159 1.403982 1.353575 1.339873 1.419072 1.553416 1.691180 1.639400 1.957386 1.657509 1.549873 1.635601 1.588628 1.279030 1.524121 1.152484 1.292710 1.449774 1.609731 1.491493 1.741068 1.548646 1.372125 1.720052 1.532925 1.335896 1.503929 1.492249 1.681696 1.359473 1.647877 1.588275 1.606316 1.851025 1.871288 1.689798 1.853500 2.159180 1.920782 1.972987 1.711590 1.690079 1.930312 1.796940 2.172545 1.759241 1.854968 1.923551 1.871875 1.968529 1.827096 2.108082 2.104140 1.825259 1.936239 2.050049 2.039900 2.422160 1.991482 2.397353 1.968968 2.634366 2.366511 2.059286 3.052640 1.916986 2.553564 2.449850 2.156172 2.491886 2.165474 2.232037 2.429071 2.066386 2.747160 3.293363 2.697283 2.717198 2.207622 2.108806 2.486484 2.772376 2.937610 2.654124 2.857618 2.461252 2.460015 2.589027 2.569878 2.968535 2.651393 2.624441 2.521377 2.714950 2.663161 2.707272 2.643732 2.676663 2.885324 2.558120 2.805165 2.843760 2.727329 2.771576 2.894448 2.873846 2.889928 2.864723 2.874843 2.957812 2.938688 2.965318 2.845871 2.888704 2.979416 2.986716 3.006480 3.014523 3.147821 2.884231 2.813506 2.953583 2.926741 2.991389 3.035077 2.724316 3.501222 3.046529 2.761499 3.290979 3.107153 3.196925 3.563159 3.122124 3.213617 3.893034 5.153776 5.142293 13.877073 13.835544 13.866409 16.519326 16.523394 16.515529 16.575454 16.571393 16.513076 29.785147 34.832256 34.909966 57.408464 57.409226 57.409443 57.403678 57.407792 57.407157 57.406046 57.405219 57.399327 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74384 1.22402 0.97473 1.01001 1.09087 0.92371 1.79708 1.78986 1.80046 0.22762 0.22831 0.22788 0.85259 0.75923 0.89001 0.84582 0.71690 0.93284 0.74384 1.22401 0.97471 1.01010 1.09100 0.92159 1.79715 1.78954 1.80073 0.22767 0.22833 0.22787 0.85332 0.75537 0.89338 0.83719 0.70717 0.93597 0.74108 1.22728 0.97881 1.00669 1.08105 0.90071 1.80516 1.79001 1.79915 0.20961 0.21212 0.21111 0.78817 0.59240 0.70543 0.75052 0.33370 0.59683 1.13254 0.85916 0.97520 0.86403 1.26100 1.08722 1.02275 0.39492 0.26196 0.37563 1.13254 0.85916 0.97718 0.85352 1.24331 1.03314 1.09665 0.36679 0.35473 0.30315 1.15914 0.83110 0.82308 0.74945 0.99380 0.96476 1.16559 0.21104 0.05939 0.47247 1.15916 0.83121 0.82287 0.71510 0.87454 1.19291 1.02683 0.10446 0.43584 0.20733 1.15914 0.83116 0.81949 0.76243 0.84097 0.98956 1.25415 0.08689 0.16411 0.46851 1.17438 0.81402 0.71194 0.76286 0.87654 0.85378 0.86823 0.16336 0.13287 0.19907 1.17421 0.81415 0.72111 0.67617 0.85482 0.87569 0.96648 0.05435 0.10445 0.26871 1.17455 0.81407 0.78902 0.22161 0.89544 0.84279 0.73644 0.13983 0.02414 0.16051 1.17436 0.81397 0.73551 0.65949 0.86820 0.89560 0.82897 0.10150 0.09443 0.16848 1.17435 0.81404 0.76185 0.29999 0.89786 0.82695 0.85634 -0.18357 -0.06350 0.05698 1.17459 0.81402 0.79150 0.26863 0.91035 0.75178 0.80178 0.10687 0.13350 0.05528 1.17439 0.81406 0.75487 0.54822 0.91357 0.89817 0.80001 0.17608 -0.03610 0.22183 1.17435 0.81411 0.74944 0.54122 0.89588 0.91277 0.81633 0.19405 0.06568 0.22550 1.17441 0.81418 0.75559 0.52499 0.87548 0.93698 0.79421 0.03751 0.14237 0.18416 1.17441 0.81418 0.75675 0.52312 0.88802 0.92143 0.79533 0.07991 0.05316 0.20069 1.17443 0.81407 0.77299 0.30740 0.92046 0.84628 0.79665 -0.19539 -0.06835 0.12831 1.17428 0.81406 0.74743 0.51696 0.95412 0.87163 0.82030 0.18492 0.00221 0.21327 1.17431 0.81417 0.74636 0.54552 0.89866 0.91290 0.82484 0.07068 0.20197 0.24742 1.17447 0.81391 0.74274 0.67776 0.88474 0.81942 0.83630 -0.14171 0.01812 0.21610 1.17439 0.81411 0.75566 0.50882 0.94978 0.87785 0.78474 0.15587 -0.03901 0.19090 1.17440 0.81401 0.73735 0.67152 0.87728 0.82005 0.86247 -0.07887 0.03994 0.22144 0.51029 0.19782 0.50108 0.22406 0.50289 0.21759 0.48773 0.17871 0.51101 0.22917 0.51357 0.24836 0.49344 0.18753 0.51422 0.24566 0.51470 0.24919 0.49240 0.19345 0.50508 0.21266 0.51294 0.25202 0.51095 0.23351 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 Cl Cl S 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 -0.035757 -0.018930 0.270163 -0.234426 -0.220159 -0.429813 -0.370246 -0.376412 -0.557050 -0.510136 0.201602 -0.340520 0.558701 0.191709 -0.265106 -0.389323 -0.239885 -0.206992 0.503151 -0.299203 -0.436820 -0.041847 -0.173111 -0.139585 0.291899 0.274856 0.279520 0.333563 0.259822 0.238076 0.319028 0.240124 0.236110 0.314150 0.282268 0.235036 0.255544 0.00000 9.97644927e-01 3.12462947e-01 1.93332832e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5358 0.7942 4.9140 5.5865 -147.4014 -166.1346 -165.5896 25.3723 -1.6422 -7.7204 12.3072 -6.4261 -5.8811 25.3723 -1.6422 -7.7204 168.0862 -39.6597 108.3045 49.0684 -28.4575 88.9394 61.1592 -34.4197 68.5781 23.8808 -9478.5397 -4417.5520 -689.9186 965.0844 -261.9674 684.7744 129.3911 -330.4394 192.5289 -2621.5642 -1921.0161 -897.5233 126.1791 -158.6857 99.5437 0 -2248.9461581 4.986E-9 2.151E-5 9.1500812,-4.7776538,-4.3724273,18.8636604,-1.2209572,-5.7398951 C01 [X(C16H13Cl2N3O2S1)] 0.9976449 0.3124629 1.9333283 @ -0.000008775 -0.000012451 0.000003928 0.000009568 -0.000014150 0.000002267 -0.000006901 0.000015258 -0.000006306 0.000016712 -0.000021742 0.000006228 -0.000009546 0.000020278 0.000035197 -0.000027579 0.000039934 0.000008592 0.000001689 0.000078536 0.000035632 -0.000008238 -0.000026917 0.000037652 0.000007787 -0.000008474 0.000019081 -0.000014144 0.000033450 0.000014998 0.000004326 -0.000014594 -0.000017224 -0.000038826 -0.000025863 -0.000025279 0.000043568 0.000009619 0.000016672 0.000022887 -0.000097775 -0.000065496 0.000017578 0.000003929 0.000005801 -0.000007004 -0.000013727 -0.000007954 -0.000003631 0.000002170 -0.000005883 0.000005369 0.000014261 -0.000002401 0.000013516 0.000020882 -0.000015410 -0.000028800 -0.000026117 0.000008990 -0.000022989 0.000006481 0.000004224 0.000045098 0.000032468 -0.000011059 0.000032744 -0.000026529 0.000010300 -0.000051328 0.000028399 -0.000007384 0.000001961 0.000009989 -0.000007651 0.000004030 -0.000007707 -0.000004064 0.000004600 -0.000000970 0.000001542 0.000005954 -0.000008102 -0.000000483 0.000000201 0.000001921 -0.000004507 0.000001361 -0.000001860 -0.000001627 0.000001157 -0.000015993 -0.000001703 -0.000002391 -0.000000267 -0.000005812 0.000000464 0.000000208 -0.000003688 -0.000002904 -0.000003702 -0.000021171 -0.000001819 0.000002525 0.000001011 0.000000558 0.000001253 0.000002966 -0.000006252 0.000005379 0.000000023 369.16109999999975 AuxInfo=1/0/N:18,17,16,15,21,23,20,10,19,24,22,13,12,9,14,11,2,1,6,8,7,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,22.1,23.1/rA:37ClClSO1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s3;s9;s4s6s9;s3;s6s12;s5s7s10;s12;s13;s15;s16s17;s8;s19;s19;s1s20;s21;s2s22s23;s9;s10;s10;s6;s15;s16;s7;s17;s18;s8;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000232951 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H13Cl2N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 369.16109999999975 0 1 AuxInfo=1/0/N:18,17,16,15,21,23,20,10,19,24,22,13,12,9,14,11,2,1,6,8,7,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,22.1,23.1/rA:37ClClSO1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s3;s9;s4s6s9;s3;s6s12;s5s7s10;s12;s13;s15;s16s17;s8;s19;s19;s1s20;s21;s2s22s23;s9;s10;s10;s6;s15;s16;s7;s17;s18;s8;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14849.inp" -scrdir="/scratch/" chk=000232951-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 000232951 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 35 35 32 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 34.9688527 34.9688527 31.9720718 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 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000048 0.134086 0.027630 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.204592e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2388.4159331461 290 664 290 98 98 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 37 37 37 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 0 369.16109999999975 AuxInfo=1/0/N:18,17,16,15,21,23,20,10,19,24,22,13,12,9,14,11,2,1,6,8,7,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,22.1,23.1/rA:37ClClSO1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s3;s9;s4s6s9;s3;s6s12;s5s7s10;s12;s13;s15;s16s17;s8;s19;s19;s1s20;s21;s2s22s23;s9;s10;s10;s6;s15;s16;s7;s17;s18;s8;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.297468 0.000000 4.618610 7.468030 0.000000 8.331818 10.970179 3.908804 0.000000 6.118650 7.445063 3.977024 5.232505 0.000000 7.169639 10.173499 3.083252 2.316865 6.066617 0.000000 5.406206 6.906094 3.742887 4.991775 2.322829 5.399602 0.000000 5.244270 6.065488 4.776007 6.389452 2.799690 6.716973 1.399914 0.000000 5.941763 8.513049 1.908983 2.463746 3.660178 2.484670 3.003466 4.348866 0.000000 6.522174 8.668222 2.826061 2.826045 2.461669 3.805123 2.481218 3.801675 1.538282 0.000000 7.176030 9.935592 2.823972 1.265032 4.927944 1.393021 4.433320 5.813630 1.536953 2.542055 0.000000 4.859114 8.029378 1.831419 4.299325 5.687808 2.477210 4.926294 5.945182 2.768662 4.179777 3.054115 0.000000 6.215566 9.359195 2.818976 3.661690 6.416269 1.422948 5.562636 6.733990 2.953332 4.457591 2.531043 1.422122 0.000000 5.848602 7.530075 3.296596 4.346326 1.260348 5.070691 1.402546 2.449340 2.596853 1.533240 3.941305 4.823984 5.432779 0.000000 4.157149 7.434640 2.817836 5.704624 6.562283 3.763815 5.700969 6.491394 4.048884 5.392515 4.455807 1.411493 2.457103 5.780450 0.000000 6.865894 10.063880 4.137200 4.750368 7.796020 2.454680 6.777417 7.886733 4.311692 5.830774 3.758902 2.450826 1.417721 6.781881 2.827408 0.000000 5.090425 8.316411 4.135056 6.452482 7.916563 4.258342 6.897044 7.688173 5.124540 6.571953 5.247905 2.446861 2.836177 7.064834 1.412778 2.448540 0.000000 6.391011 9.600893 4.654303 6.050134 8.455174 3.746453 7.366148 8.313725 5.227823 6.753674 4.964326 2.824766 2.452076 7.494516 2.446951 1.409865 1.414596 0.000000 4.098811 4.648327 4.840452 7.232458 3.470700 7.187110 2.440011 1.419099 4.945668 4.655381 6.473311 5.923485 6.938307 3.314963 6.177823 8.016190 7.376860 8.212853 0.000000 2.771556 4.137322 3.981338 6.968505 3.876336 6.512089 2.867847 2.476381 4.530555 4.626676 6.025634 4.879084 6.036401 3.567787 4.934379 7.039550 6.130703 7.083748 1.417309 0.000000 4.627896 4.104791 6.180498 8.614206 4.440380 8.605832 3.723992 2.444055 6.358028 5.971537 7.886944 7.255359 8.318402 4.540873 7.381239 9.357326 8.544782 9.462601 1.421544 2.453434 0.000000 1.818148 2.824041 4.803793 8.160377 5.056994 7.452718 4.273662 3.749003 5.699729 5.917218 7.137319 5.489880 6.769264 4.897020 5.192891 7.629361 6.284223 7.423599 2.438458 1.406915 2.810025 0.000000 4.119012 2.785789 6.726071 9.592998 5.496715 9.324801 4.888496 3.733908 7.227505 7.010767 8.754050 7.665317 8.850839 5.640364 7.542071 9.794885 8.641305 9.705519 2.450121 2.826711 1.406134 2.431291 0.000000 2.812167 1.812503 6.147561 9.403308 5.771343 8.822596 5.121129 4.253842 6.958084 7.000219 8.436219 6.898747 8.170448 5.800993 6.570524 9.019319 7.611709 8.776517 2.836096 2.455209 2.446925 1.409116 1.412105 0.000000 5.694050 8.198939 2.451286 3.095610 4.072258 2.799719 2.721882 3.999798 1.107824 2.211900 2.152858 2.847451 3.010509 2.864930 3.948396 4.193260 4.914654 5.012785 4.596784 4.199605 6.007710 5.386003 6.881242 6.628572 0.000000 7.468123 9.517927 3.805680 2.577089 3.077632 4.067612 2.875907 4.181008 2.158054 1.106756 2.706182 4.925341 4.942213 2.176357 6.194010 6.234809 7.266277 7.280873 5.259120 5.417146 6.527830 6.768659 7.679948 7.796062 2.586186 0.000000 6.934108 9.103672 2.984820 2.896331 2.550615 4.047870 3.371870 4.570420 2.176159 1.102130 2.810297 4.495643 4.781771 2.130282 5.729845 6.185141 6.939838 7.129490 5.317954 5.235018 6.572348 6.431377 7.549912 7.501748 3.113872 1.765599 0.000000 8.144731 11.182527 4.059192 2.474863 6.921124 1.024822 6.307985 7.650886 3.396198 4.578490 2.040585 3.360765 2.105081 5.940953 4.539531 2.643700 4.807319 4.033789 8.180432 7.531975 9.601029 8.471917 10.341423 9.843826 3.707021 4.681191 4.733901 0.000000 3.154497 6.451416 2.938714 6.372502 6.351218 4.644555 5.603190 6.199595 4.442232 5.597723 5.127095 2.170534 3.445270 5.715977 1.095045 3.922308 2.182704 3.442868 5.670251 4.327786 6.762806 4.362667 6.770715 5.702992 4.356684 6.503750 5.909348 5.490648 0.000000 7.935641 11.105187 4.995914 4.791101 8.476955 2.674518 7.437254 8.609680 4.866709 6.334946 4.021373 3.443396 2.177446 7.421293 3.924027 1.096706 3.443860 2.179480 8.862243 7.970392 10.223746 8.633145 10.734860 10.016952 4.751007 6.578289 6.679348 2.450144 5.018840 0.000000 5.620725 7.323733 3.807199 4.680803 3.241843 4.949591 1.022406 2.065959 2.780191 2.647856 4.080759 4.648567 5.108226 2.126018 5.444927 6.222147 6.508690 6.846554 3.026973 3.274315 4.316718 4.646200 5.430191 5.575733 2.166143 2.840744 3.699073 5.820901 5.497732 6.811216 0.000000 5.025414 8.140412 4.991037 7.537877 8.672583 5.352722 7.630576 8.285172 6.107728 7.513641 6.323501 3.436410 3.930580 7.876039 2.174468 3.441586 1.094415 2.182778 7.814392 6.501165 8.871047 6.425159 8.801403 7.665174 5.852058 8.246897 7.886317 5.884718 2.511258 4.350387 7.272238 0.000000 7.200975 10.356940 5.748868 6.920026 9.536764 4.622601 8.377267 9.301146 6.263543 7.797251 5.903430 3.919586 3.440984 8.556051 3.440538 2.170572 2.181156 1.094826 9.181979 8.044744 10.400304 8.313570 10.595633 9.631820 6.000719 8.271995 8.183618 4.739608 4.350917 2.503839 7.807670 2.518593 0.000000 6.099776 6.580875 5.539542 6.826661 2.779010 7.431766 2.041841 1.024317 4.999709 4.174965 6.408167 6.832546 7.576482 2.752309 7.446847 8.773934 8.668650 9.267277 2.089534 3.339901 2.636053 4.509358 4.025154 4.798460 4.756057 4.415000 4.841257 8.329717 7.152545 9.458333 2.768739 9.284936 10.265332 0.000000 2.878367 4.992679 2.944050 6.005611 3.650499 5.431671 2.554951 2.736086 3.544649 3.865605 5.002591 3.813870 4.954983 3.099974 4.001944 5.998865 5.248161 6.125070 2.188643 1.093478 3.450570 2.168870 3.919486 3.439612 3.245956 4.713418 4.487141 6.453583 3.528313 6.924333 2.811410 5.739872 7.122425 3.683603 0.000000 5.723403 4.953187 6.962163 9.034058 4.670418 9.257038 4.062372 2.673273 6.921742 6.349172 8.426890 8.110590 9.093731 4.866702 8.339959 10.167845 9.509017 10.359644 2.189097 3.449032 1.095514 3.905497 2.167765 3.435525 6.574667 6.765736 6.951945 10.225735 7.776618 10.982484 4.672198 9.879354 11.302420 2.461468 4.362790 0.000000 4.979261 2.893871 7.803033 10.638633 6.357068 10.415868 5.856430 4.615224 8.295895 8.013467 9.826267 8.749196 9.941388 6.597453 8.585899 10.870212 9.657149 10.746223 3.443892 3.920438 2.173679 3.420082 1.093764 2.167347 7.948104 8.648726 8.530674 11.431607 7.782611 11.812311 6.410278 9.762491 11.615182 4.743787 5.013083 2.498935 0.000000 C16H13Cl2N3O2S 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 0 369.16109999999975 AuxInfo=1/0/N:18,17,16,15,21,23,20,10,19,24,22,13,12,9,14,11,2,1,6,8,7,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,22.1,23.1/rA:37ClClSO1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s3;s9;s4s6s9;s3;s6s12;s5s7s10;s12;s13;s15;s16s17;s8;s19;s19;s1s20;s21;s2s22s23;s9;s10;s10;s6;s15;s16;s7;s17;s18;s8;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2711404 0.1171989 0.0862598 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= 16653 NPrTT= 83161 LenC2= 13533 LenP2D= 40821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.55D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 276 276 276 276 276 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2248.47182482895 -2247.61656282383 0.855262005118 -2248.64930936538 -1.032746541546 -2248.87722212613 -0.227912760750 -2248.90164641092 -0.024424284794 -2248.94005807929 -0.038411668368 -2248.94554532501 -0.005487245722 -2248.94589119301 -0.000345868000 -2248.94595001108 -0.000058818066 -2248.94595985767 -0.000009846590 -2248.94621800943 -0.000258151756 -2248.94621728716 0.000000722262 -2248.94621830163 -0.000001014462 -2248.94622447354 -0.000006171916 -2248.94622499239 -0.000000518848 -2248.94622500146 -0.000000009073 -2248.94622500217 -0.000000000702 -2248.94622500230 -0.000000000136 -2248.94622500225 0.000000000056 -2248.94622500 19 2.240813815420e+03 -1.007798175794e+04 3.199805784376e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274876 IEndB= 274876 NGot= 402653184 MDV= 402479339 LenX= 402479339 LenY= 402394798 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652520 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= 710000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 6.93D+02 9.52D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.51D+02 1.82D+00. 111 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 1.07D+00 1.58D-01. 111 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 1.76D-03 5.04D-03. 103 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 5.67D-07 6.15D-05. 21 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 5.21D-11 7.12D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 8.98D-15 9.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.36D-14 Solved reduced A of dimension 571 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.188 8.527 299.415 19.508 -0.388 127.687 482.407 48.679 616.397 64.318 5.802 252.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5569.700S 2017-12-15T03:35:11.000+01:00 -100.71229 -100.70717 -88.11755 -18.76665 -18.75674 -14.07812 -14.06686 -14.06600 -10.03546 -10.02614 -9.98277 -9.98154 -9.97981 -9.97279 -9.97179 -9.96124 -9.93611 -9.93452 -9.93187 -9.93061 -9.92954 -9.92603 -9.92539 -9.92459 -9.19120 -9.18608 -7.71853 -7.01720 -7.01221 -7.00315 -7.00275 -6.99794 -6.99755 -5.74158 -5.73735 -5.72748 -0.98425 -0.98120 -0.93101 -0.89233 -0.83407 -0.80500 -0.80010 -0.77880 -0.77826 -0.75106 -0.72155 -0.70278 -0.68963 -0.67690 -0.65913 -0.62741 -0.59490 -0.58750 -0.57846 -0.56574 -0.56505 -0.52394 -0.52052 -0.51336 -0.49783 -0.47355 -0.46327 -0.44461 -0.44368 -0.43490 -0.43348 -0.42475 -0.41319 -0.41081 -0.39902 -0.39553 -0.39294 -0.38393 -0.37595 -0.36611 -0.36460 -0.36021 -0.35749 -0.34694 -0.34211 -0.33896 -0.32582 -0.32198 -0.31195 -0.29978 -0.29051 -0.28389 -0.27240 -0.26654 -0.26436 -0.25033 -0.23905 -0.23390 -0.22637 -0.22428 -0.20929 -0.19584 -0.08698 -0.06331 -0.05843 -0.05097 -0.04544 -0.04232 -0.03432 -0.02126 0.00858 0.01156 0.03162 0.04572 0.05539 0.07825 0.08308 0.09101 0.09404 0.09987 0.10859 0.11459 0.11733 0.12377 0.12713 0.13064 0.13961 0.14817 0.15245 0.16417 0.16803 0.17784 0.18424 0.19810 0.20033 0.21495 0.21841 0.21980 0.22868 0.23935 0.24477 0.25363 0.25544 0.26626 0.26732 0.27458 0.28419 0.28657 0.29598 0.30007 0.30691 0.31747 0.32325 0.32553 0.32816 0.33412 0.33613 0.34025 0.34553 0.35441 0.35628 0.35855 0.36665 0.37273 0.37520 0.37800 0.38082 0.38160 0.39169 0.39480 0.40070 0.40363 0.41037 0.41609 0.42065 0.42256 0.42561 0.44250 0.44670 0.45770 0.46234 0.46679 0.47699 0.48183 0.49321 0.50001 0.51062 0.51833 0.52140 0.52973 0.54141 0.56441 0.57443 0.58031 0.58948 0.59410 0.59929 0.61510 0.62841 0.63265 0.64721 0.65443 0.66150 0.67008 0.67496 0.68305 0.69430 0.70653 0.71465 0.72192 0.73065 0.74448 0.76599 0.77158 0.78152 0.79199 0.80203 0.80840 0.82337 0.82598 0.84064 0.85369 0.86898 0.89094 0.89674 0.90943 0.91380 0.92271 0.92659 0.95196 0.95763 0.97423 0.99042 1.00910 1.01055 1.02146 1.03633 1.06731 1.08035 1.10018 1.11138 1.12144 1.14236 1.14822 1.16265 1.19443 1.20504 1.24077 1.27347 1.28531 1.34855 1.38612 1.40977 1.44846 1.45950 1.50723 1.65373 1.68216 5.12811 5.18985 5.25926 5.85575 5.86277 5.89011 5.89808 5.91911 5.97468 7.47322 8.74410 8.90422 22.23998 22.26389 22.39122 22.45578 22.50889 22.51570 22.55174 22.55507 22.56763 22.62176 22.63264 22.63833 22.64491 22.67792 22.75679 22.76796 31.41498 31.48031 31.50574 41.52465 41.53865 191.72970 217.63946 217.81708 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 Cl Cl S 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 -0.035832 -0.018928 0.270216 -0.234412 -0.220291 -0.429752 -0.370317 -0.376397 -0.557208 -0.510135 0.201602 -0.340846 0.558675 0.191996 -0.265099 -0.389240 -0.239775 -0.206956 0.503194 -0.299436 -0.436735 -0.041675 -0.173131 -0.139598 0.291956 0.274833 0.279504 0.333562 0.259896 0.238068 0.319031 0.240092 0.236097 0.314112 0.282355 0.235019 0.255552 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 Cl Cl S O O N N N C C C C C C C C C C C C C C C C -0.035832 -0.018928 0.270216 -0.234412 -0.220291 -0.096190 -0.051285 -0.062284 -0.265252 0.044202 0.201602 -0.340846 0.558675 0.191996 -0.005202 -0.151172 0.000317 0.029141 0.503194 -0.017081 -0.201716 -0.041675 0.082421 -0.139598 0.00000 -1.07607566e+00 3.03890327e-01 -1.89213077e+00 2.80187747e+02 8.52740331e+00 2.99414793e+02 1.95084295e+01 -3.88403240e-01 1.27686969e+02 -2.0465 -0.0020 -0.0019 0.0009 1.7421 5.9214 13.1825 24.3170 29.1286 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7134 24.2269 29.1167 32.0961 44.4056 63.7446 87.2693 94.9436 106.8738 159.6620 173.9068 178.5803 185.2864 220.1153 238.6504 250.8285 281.2605 289.2093 295.6071 316.4470 338.2926 381.5745 397.7295 402.5843 427.8029 436.2303 438.9190 450.6177 460.3525 498.2186 515.8454 533.1317 537.1147 571.4123 589.7126 625.0283 644.7944 657.6686 670.8048 677.7337 683.7297 687.9293 711.1748 724.9145 730.2114 763.7400 801.3803 850.9698 868.0352 874.2234 886.2293 901.8229 913.6440 935.2483 945.9458 955.4696 983.4599 992.2728 1029.6109 1052.3319 1077.9540 1106.0023 1119.2605 1132.4418 1143.3462 1172.5946 1175.1092 1209.5704 1224.0488 1238.7466 1250.4805 1257.8135 1265.9058 1305.4168 1314.3301 1352.2263 1361.5575 1369.7661 1402.4177 1405.6045 1438.1291 1455.9992 1457.8504 1466.7374 1474.1050 1486.7369 1580.9116 1587.2857 1599.4130 1609.1247 1623.0396 1636.0959 2995.9024 3014.1969 3097.2257 3126.8468 3140.1816 3143.6570 3154.9478 3159.9628 3172.2750 3173.8410 3505.4961 3514.8701 3518.6547 8.4009 9.2491 11.4224 9.3219 8.2626 6.9687 7.0748 7.3375 6.6680 5.6726 5.7976 8.8219 12.0347 6.4145 2.9078 5.6525 6.2844 4.7874 3.9391 5.7636 3.8057 7.5778 6.6269 6.0529 7.4623 3.3153 3.9460 2.4334 4.4912 2.9036 4.2389 1.9204 3.8517 4.3994 5.3430 2.4657 5.2244 6.3557 4.4967 3.3641 3.3144 3.6011 3.9917 3.1417 2.9654 1.3636 1.4231 3.3963 1.6808 1.5078 5.1902 3.4675 5.6491 1.3485 1.3902 2.7639 1.3297 4.8084 3.4474 2.9902 2.3197 2.3607 2.1428 1.6815 1.4047 1.7427 1.0625 1.5743 2.0298 1.7214 1.4374 1.4614 1.6147 2.5821 2.3636 2.1320 4.4402 3.7692 4.9126 2.2689 1.1293 1.4657 2.4687 2.3123 2.6253 1.5803 5.2527 7.0964 6.4182 6.9525 5.3525 7.3491 1.0831 1.0649 1.0963 1.0886 1.0894 1.0882 1.0942 1.0923 1.0959 1.1007 1.0772 1.0759 1.0781 0.0008 0.0032 0.0057 0.0057 0.0096 0.0167 0.0317 0.0390 0.0449 0.0852 0.1033 0.1658 0.2434 0.1831 0.0976 0.2095 0.2929 0.2359 0.2028 0.3401 0.2566 0.6501 0.6176 0.5780 0.8047 0.3717 0.4479 0.2911 0.5608 0.4246 0.6646 0.3216 0.6547 0.8463 1.0948 0.5675 1.2798 1.6197 1.1922 0.9104 0.9129 1.0041 1.1895 0.9727 0.9316 0.4686 0.5385 1.4491 0.7462 0.6790 2.4017 1.6615 2.7783 0.6950 0.7329 1.4866 0.7577 2.7894 2.1532 1.9510 1.5881 1.7014 1.5816 1.2705 1.0819 1.4118 0.8645 1.3570 1.7919 1.5563 1.3243 1.3622 1.5245 2.5926 2.4057 2.2969 4.8498 4.1667 5.6927 2.6411 1.3762 1.8307 3.0914 2.9309 3.3612 2.0580 7.7348 10.5341 9.6735 10.6064 8.3075 11.5905 5.7275 5.7003 6.1962 6.2708 6.3291 6.3362 6.4171 6.4263 6.4975 6.5325 7.7992 7.8315 7.8647 1.6484 0.7417 0.8891 2.5693 0.0706 7.1598 1.4347 0.4678 3.1132 0.8220 2.4535 0.7813 0.6619 3.4569 13.2167 3.0048 3.5226 4.1907 4.7134 2.2180 7.2050 0.4584 10.0740 18.0769 1.4359 25.5190 3.4190 11.0826 33.8057 27.4892 4.9117 223.0535 1.9191 5.1529 7.6499 3.2534 8.7112 5.6789 21.7335 50.1933 5.1429 9.2487 1.9151 20.8850 5.1129 121.7010 44.7407 3.8976 1.1016 21.0251 15.8121 13.4004 4.5930 0.0741 3.3844 10.0648 0.0140 22.2951 11.4939 9.2006 3.9915 20.0567 55.8791 0.3166 3.2040 6.7332 0.2118 19.9399 65.0065 16.3183 4.3519 56.8238 1.5154 38.5537 68.4067 62.8215 35.6813 3.4434 0.7466 5.3220 49.7758 45.0698 5.8237 139.9945 88.5203 69.7481 18.7536 32.6112 50.8857 96.0958 374.8483 141.4454 16.1992 3.2995 2.4486 6.2905 7.8003 2.9709 8.6971 14.7742 5.6139 18.4368 24.0024 34.4773 25.7930 17 17 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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