Gaussian 09 GINC-KIMIK2034 CBGUSER 000250177 EM64L-G09RevD.01 10-Feb-2018 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 352.36709999999977 0 1 AuxInfo=1/0/N:22,23,20,18,21,14,15,10,11,17,12,13,19,9,16,8,7,6,4,5,2,3,1/E:(6,7)(8,9)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:39SSSO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s1;s9;s9;s8;s2;s10s13;s11s13;s6s7s8;s12;s12;s3s17;s18;s19s20;s2;s3;s10;s11;s7;s14;s15;s8;s17;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31107.inp" -scrdir="/scratch/" chk=000250177.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250177 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 32 32 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 3 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 17 17 18 18 19 20 20 21 22 22 22 23 23 23 4 5 7 9 13 22 19 23 16 16 26 12 16 29 10 11 14 24 15 25 17 18 14 15 27 28 19 30 20 31 21 21 32 33 34 35 36 37 38 39 1.4506 1.4351 1.7628 1.7077 1.7518 1.8003 1.7588 1.8029 1.2206 1.4103 1.028 1.4328 1.4148 1.0214 1.4019 1.4031 1.3951 1.0975 1.3952 1.1005 1.4141 1.4026 1.3995 1.4016 1.0879 1.0917 1.391 1.0854 1.3976 1.0948 1.4013 1.3961 1.0912 1.0893 1.0964 1.0966 1.1011 1.0958 1.0955 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 13 19 1 1 16 12 12 16 1 1 10 9 9 14 9 9 15 8 8 17 2 2 14 10 10 13 11 11 13 6 6 7 12 12 19 12 12 20 3 3 17 18 18 21 19 19 20 2 2 2 34 34 35 3 3 3 37 37 38 1 1 1 1 1 1 2 3 7 7 7 8 8 8 9 9 9 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 22 22 22 23 23 23 23 23 23 5 7 9 7 9 9 22 23 16 26 26 16 29 29 10 11 11 14 24 24 15 25 25 17 18 18 14 15 15 13 27 27 13 28 28 7 8 8 19 30 30 20 31 31 17 21 21 21 32 32 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 120.0077 99.6132 110.0831 107.776 112.0184 105.6439 106.5224 106.5158 122.5694 117.2686 119.9353 125.0563 115.8592 119.0734 119.4723 120.6759 119.8398 120.4488 119.9315 119.6185 120.1818 120.1052 119.7093 116.529 122.7048 120.7661 123.9996 114.9356 121.0649 119.1406 119.4054 121.454 119.3242 119.6078 121.0676 120.0203 124.5235 115.4427 118.4666 120.3459 121.1875 119.1484 120.7598 120.0913 123.762 114.5829 121.6542 121.0469 119.2418 119.7112 118.9177 121.0641 120.018 112.5183 112.5162 107.1086 109.0956 107.6914 107.6669 112.2831 112.3093 107.0151 109.3207 107.814 107.8807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 9 9 4 4 5 5 7 7 22 22 13 13 13 23 23 19 19 19 1 1 26 26 16 16 29 29 12 12 29 29 1 1 11 11 1 1 10 10 9 9 24 24 9 9 25 25 8 8 18 18 8 8 17 17 2 2 15 15 2 2 14 14 12 12 30 30 12 12 31 31 3 3 17 17 18 18 32 32 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 7 7 7 9 9 9 9 9 9 13 13 22 22 22 19 19 23 23 23 16 16 16 16 12 12 12 12 16 16 16 16 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 16 26 16 26 16 26 10 11 10 11 10 11 14 15 34 35 36 17 21 37 38 39 6 8 6 8 17 18 17 18 6 7 6 7 14 24 14 24 15 25 15 25 13 27 13 27 13 28 13 28 19 30 19 30 20 31 20 31 10 27 10 27 11 28 11 28 3 21 3 21 21 32 21 32 20 33 20 33 19 33 19 33 -173.5647 11.9174 60.4928 -114.0252 -59.4163 126.0658 6.9014 -171.8353 143.1414 -35.5953 -99.7789 81.4844 -0.6711 179.3374 62.2659 -61.461 -179.5819 3.5857 -176.7548 60.1087 -63.5765 178.2179 8.6565 -172.6186 -176.967 1.758 179.4185 -0.4185 -1.8086 178.3544 0.5807 -178.0794 -178.156 3.184 -178.7376 0.861 0.0098 179.6084 178.7096 -1.9906 -0.0224 179.2774 -0.0025 179.9241 -179.6023 0.3243 0.0274 179.7821 -179.2752 0.4795 -179.8032 0.1595 0.0371 179.9999 179.7446 -0.5016 -0.0857 179.6681 -179.9833 0.0917 0.0076 -179.9174 179.9716 0.2206 -0.0201 -179.7711 179.6845 0.0483 -0.2779 -179.9141 0.0504 179.951 -179.7051 0.1955 -179.7504 0.3919 -0.083 -179.9407 0.0324 179.8917 -179.8678 -0.0085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 82338 LenC2= 12790 LenP2D= 38141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.47D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00372 0.00393 0.00770 0.00931 0.01006 0.01165 0.01361 0.01382 0.01568 0.01769 0.01815 0.01892 0.01905 0.01938 0.01997 0.02059 0.02080 0.02088 0.02099 0.02101 0.02105 0.02115 0.02122 0.02126 0.02131 0.02134 0.02159 0.02169 0.05246 0.09245 0.09675 0.09759 0.10397 0.10435 0.11120 0.13414 0.14179 0.15432 0.15976 0.15988 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16010 0.16067 0.16203 0.18576 0.20124 0.21344 0.22021 0.22073 0.23054 0.23166 0.23547 0.23606 0.23939 0.24933 0.24958 0.24997 0.25007 0.25019 0.25770 0.25975 0.26566 0.28301 0.29516 0.29808 0.30876 0.32663 0.33594 0.33695 0.33951 0.33995 0.34067 0.34086 0.34130 0.34181 0.34514 0.34640 0.34681 0.34895 0.35137 0.35393 0.36297 0.40855 0.41550 0.41708 0.41998 0.42841 0.43073 0.44119 0.44322 0.45126 0.45220 0.45417 0.45796 0.45859 0.46542 0.46855 0.51508 0.54354 0.56308 0.94258 0.99708 RFO step: Lambda=-5.04763466D-07. 1 2 3 0.00165150 0.00000413 0.00000000 0.00000214 0.00000146 0.00000146 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 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 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 3.07667 3.05136 3.51019 3.54002 3.44745 3.54560 3.46669 3.54312 2.38906 2.66027 1.94070 2.69682 2.64314 1.93112 2.65128 2.65691 2.66694 2.06868 2.65874 2.06463 2.68822 2.67759 2.67982 2.68977 2.06620 2.06931 2.66403 2.07242 2.66976 2.06066 2.68227 2.66252 2.07023 2.06945 2.08064 2.08062 2.07999 2.08183 2.08191 2.08044 2.11717 1.73581 1.90242 1.92142 1.92454 1.83568 1.79303 1.79482 2.12170 1.92684 2.19267 2.22851 2.00918 2.04530 2.04152 2.07900 2.16150 2.05884 2.10401 2.12014 2.05048 2.10858 2.12401 2.03220 2.15054 2.10044 2.16224 2.02625 2.09469 2.09609 2.07205 2.11504 2.10476 2.08312 2.09530 2.12007 2.19074 1.97204 2.09800 2.08041 2.10478 2.06822 2.09257 2.12238 2.16271 2.02827 2.09219 2.12639 2.07726 2.07952 2.08112 2.09929 2.10277 1.93403 1.93262 1.83542 1.93895 1.90990 1.90999 1.93466 1.93601 1.83761 1.93700 1.90809 1.90763 3.11880 0.26829 0.87699 -1.97351 -1.19604 2.23664 0.17133 -2.92027 2.53584 -0.55576 -1.67640 1.51518 -0.01555 3.12232 1.09035 -1.06944 -3.13083 0.02613 -3.11979 1.06834 -1.09182 3.12977 0.30594 -2.86200 3.11022 -0.05772 3.08055 -0.06347 -0.03915 3.10001 0.10145 -3.01253 -3.06242 0.10678 -3.09424 0.02626 -0.00523 3.11527 3.09141 -0.06604 0.00346 3.12920 0.00215 3.13838 -3.11814 0.01809 0.00135 3.13876 -3.12423 0.01318 3.13804 -0.00458 -0.00120 3.13936 -3.14077 -0.00527 -0.00169 3.13381 3.14011 0.00402 0.00238 -3.13371 3.14097 0.00358 -0.00420 -3.14158 3.14008 0.00296 -0.00047 -3.13759 0.00290 3.14020 -3.13249 0.00481 -3.13924 0.00506 -0.00179 -3.14067 -0.00118 3.13770 -3.13847 0.00040 -0.00019 0.00002 0.00024 -0.00008 0.00002 0.00008 0.00006 0.00006 0.00001 -0.00021 -0.00001 -0.00002 0.00001 0.00000 -0.00005 -0.00001 0.00004 0.00000 0.00005 0.00000 0.00006 -0.00004 -0.00001 -0.00006 -0.00003 -0.00002 -0.00004 -0.00004 -0.00002 0.00001 -0.00008 0.00008 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00004 0.00007 0.00003 0.00000 0.00002 -0.00002 -0.00008 0.00003 0.00004 -0.00001 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2.06872 2.65871 2.06466 2.68825 2.67760 2.67982 2.68964 2.06613 2.06928 2.66394 2.07236 2.66972 2.06066 2.68214 2.66254 2.07023 2.06942 2.08057 2.08056 2.07993 2.08176 2.08183 2.08037 2.11735 1.73604 1.90261 1.92109 1.92466 1.83514 1.79330 1.79491 2.12198 1.92715 2.19187 2.22834 2.00927 2.04539 2.04188 2.07885 2.16131 2.05898 2.10406 2.11994 2.05059 2.10863 2.12386 2.03230 2.15044 2.10044 2.16225 2.02618 2.09475 2.09602 2.07200 2.11516 2.10471 2.08311 2.09535 2.12020 2.19070 1.97197 2.09794 2.08034 2.10490 2.06821 2.09256 2.12240 2.16268 2.02818 2.09232 2.12642 2.07725 2.07951 2.08104 2.09930 2.10284 1.93382 1.93249 1.83547 1.93912 1.90988 1.91012 1.93454 1.93578 1.83762 1.93718 1.90814 1.90773 3.11719 0.26752 0.87520 -1.97447 -1.19751 2.23600 0.17136 -2.92096 2.53640 -0.55592 -1.67648 1.51439 -0.01348 3.12446 1.09285 -1.06692 -3.12844 0.02475 -3.12105 1.06880 -1.09133 3.13026 0.30843 -2.85867 3.11197 -0.05513 3.07878 -0.06538 -0.04124 3.09779 0.10416 -3.01070 -3.05939 0.10893 -3.09482 0.02583 -0.00506 3.11559 3.09206 -0.06552 0.00332 3.12893 0.00203 3.13820 -3.11843 0.01774 0.00142 3.13857 -3.12403 0.01312 3.13785 -0.00488 -0.00126 3.13919 -3.14067 -0.00509 -0.00174 3.13384 3.14025 0.00422 0.00245 -3.13358 3.14086 0.00374 -0.00424 -3.14136 3.14031 0.00307 -0.00013 -3.13736 0.00299 3.14024 -3.13248 0.00477 -3.13942 0.00479 -0.00186 -3.14083 -0.00121 3.13776 -3.13845 0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000038 0.007008 0.001651 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.686122e-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 1 1 1 1 2 2 3 3 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 17 17 18 18 19 20 20 21 22 22 22 23 23 23 4 5 7 9 13 22 19 23 16 16 26 12 16 29 10 11 14 24 15 25 17 18 14 15 27 28 19 30 20 31 21 21 32 33 34 35 36 37 38 39 1.6281 1.6147 1.8575 1.8733 1.8243 1.8763 1.8345 1.8749 1.2642 1.4078 1.027 1.4271 1.3987 1.0219 1.403 1.406 1.4113 1.0947 1.4069 1.0926 1.4225 1.4169 1.4181 1.4234 1.0934 1.095 1.4097 1.0967 1.4128 1.0905 1.4194 1.4089 1.0955 1.0951 1.101 1.101 1.1007 1.1017 1.1017 1.1009 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 7 13 19 1 1 16 12 12 16 1 1 10 9 9 14 9 9 15 8 8 17 2 2 14 10 10 13 11 11 13 6 6 7 12 12 19 12 12 20 3 3 17 18 18 21 19 19 20 2 2 2 34 34 35 3 3 3 37 37 38 1 1 1 1 1 1 2 3 7 7 7 8 8 8 9 9 9 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 22 22 22 23 23 23 23 23 23 5 7 9 7 9 9 22 23 16 26 26 16 29 29 10 11 11 14 24 24 15 25 25 17 18 18 14 15 15 13 27 27 13 28 28 7 8 8 19 30 30 20 31 31 17 21 21 21 32 32 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 121.3048 99.4544 109.0009 110.0894 110.2678 105.1766 102.7329 102.8357 121.5643 110.3996 125.6309 127.6843 115.1175 117.1871 116.9704 119.1179 123.8446 117.9628 120.5507 121.4751 117.484 120.813 121.6966 116.4366 123.2167 120.3466 123.8873 116.0954 120.0169 120.0971 118.7195 121.1826 120.5938 119.3538 120.052 121.4711 125.5202 112.9896 120.2064 119.1984 120.5952 118.5003 119.8953 121.6034 123.9142 116.2116 119.8738 121.8334 119.0182 119.148 119.2392 120.2806 120.4801 110.8117 110.7312 105.1617 111.0934 109.4291 109.4341 110.8476 110.9253 105.2871 110.9822 109.3252 109.2991 -DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 5 5 9 9 4 4 5 5 7 7 22 22 13 13 13 23 23 19 19 19 1 1 26 26 16 16 29 29 12 12 29 29 1 1 11 11 1 1 10 10 9 9 24 24 9 9 25 25 8 8 18 18 8 8 17 17 2 2 15 15 2 2 14 14 12 12 30 30 12 12 31 31 3 3 17 17 18 18 32 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 7 7 7 9 9 9 9 9 9 13 13 22 22 22 19 19 23 23 23 16 16 16 16 12 12 12 12 16 16 16 16 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 16 26 16 26 16 26 10 11 10 11 10 11 14 15 34 35 36 17 21 37 38 39 6 8 6 8 17 18 17 18 6 7 6 7 14 24 14 24 15 25 15 25 13 27 13 27 13 28 13 28 19 30 19 30 20 31 20 31 10 27 10 27 11 28 11 28 3 21 3 21 21 32 21 32 20 33 20 33 19 33 19 178.6939 15.3721 50.2481 -113.0737 -68.528 128.1502 9.8167 -167.3191 145.2929 -31.8429 -96.0507 86.8135 -0.8908 178.8956 62.4727 -61.2743 -179.3832 1.497 -178.7507 61.2112 -62.5567 179.3228 17.5293 -163.9804 178.2025 -3.3072 176.5025 -3.6365 -2.2433 177.6177 5.8128 -172.6052 -175.4639 6.1181 -177.2866 1.5048 -0.2995 178.4919 177.1248 -3.7837 0.1985 179.29 0.1233 179.8159 -178.6563 1.0362 0.0775 179.8379 -179.0055 0.755 179.7965 -0.2625 -0.0687 179.8723 -179.9528 -0.3019 -0.097 179.5538 179.915 0.2301 0.1365 -179.5484 179.9641 0.2053 -0.2406 -179.9995 179.9132 0.1695 -0.027 -179.7707 0.1663 179.9204 -179.4783 0.2757 -179.8653 0.29 -0.1024 -179.947 -0.0675 179.7769 -179.8213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.36709999999977 AuxInfo=1/0/N:22,23,20,18,21,14,15,10,11,17,12,13,19,9,16,8,7,6,4,5,2,3,1/E:(6,7)(8,9)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:39SSSO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s1;s9;s9;s8;s2;s10s13;s11s13;s6s7s8;s12;s12;s3s17;s18;s19s20;s2;s3;s10;s11;s7;s14;s15;s8;s17;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.242719 0.000000 9.253395 12.087330 0.000000 1.450550 6.891519 9.949925 0.000000 1.435058 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3.7141 15.9977 -19.2524 3.2547 -27.2727 13.8775 3.7141 -168.4354 -80.7318 -43.7966 -53.0553 57.2468 92.3926 65.2726 -30.0072 -15.2880 -37.1165 -15032.0254 -2645.3966 -1603.5202 -596.9383 126.6412 -177.4187 505.7238 -209.6509 499.7760 -2878.4134 -2716.7796 -752.3086 229.7829 -76.4173 82.9376 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.36709999999977 AuxInfo=1/0/N:22,23,20,18,21,14,15,10,11,17,12,13,19,9,16,8,7,6,4,5,2,3,1/E:(6,7)(8,9)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:39SSSO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s1;s9;s9;s8;s2;s10s13;s11s13;s6s7s8;s12;s12;s3s17;s18;s19s20;s2;s3;s10;s11;s7;s14;s15;s8;s17;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.473895 0.000000 9.358599 12.935014 0.000000 1.628102 7.169185 10.057530 0.000000 1.614712 7.165676 9.698827 2.826646 0.000000 3.107272 6.706334 7.183281 4.562824 3.293653 0.000000 1.857511 7.235864 7.565313 2.663568 2.849229 2.332030 0.000000 4.079695 8.529812 5.289348 4.963804 4.562322 2.368403 2.340121 0.000000 1.873297 4.601877 10.055521 2.854112 2.865693 3.324372 2.963360 4.884880 0.000000 2.803856 4.166646 10.796464 3.062601 4.048515 4.507496 3.771643 5.758084 1.402998 0.000000 2.837126 4.095603 10.138984 4.135302 3.218163 3.090061 3.707040 5.157126 1.405978 2.478388 0.000000 5.374974 9.168645 4.181934 6.367589 5.696402 3.009261 3.716913 1.427097 5.977772 6.884014 6.001092 0.000000 4.652309 1.824312 11.682561 5.382867 5.422441 5.178992 5.483012 6.967671 2.780308 2.451520 2.458432 7.760734 0.000000 4.122166 2.867753 11.592429 4.460692 5.201824 5.311752 4.994695 6.751658 2.411845 1.411286 2.848893 7.727031 1.418100 0.000000 4.137456 2.763776 10.984786 5.243948 4.582446 4.180226 4.940631 6.246347 2.404594 2.837885 1.406942 6.954186 1.423365 2.460993 0.000000 2.858272 7.369393 6.630477 4.007470 3.365790 1.264238 1.407757 1.398690 3.554718 4.558483 3.798697 2.536409 5.740265 5.567197 4.963465 0.000000 6.499417 10.412685 2.870303 7.285024 6.880571 4.405997 4.726650 2.422371 7.220562 8.022503 7.357347 1.422546 9.022432 8.893837 8.299987 3.763292 0.000000 5.832871 8.836248 4.679725 7.067657 5.962607 2.924868 4.438691 2.501938 6.138090 7.146350 5.831820 1.416921 7.586747 7.812303 6.636957 3.060200 2.463335 0.000000 7.790290 11.261228 1.834493 8.657362 8.081120 5.408538 6.059201 3.726678 8.394008 9.218827 8.380729 2.455389 9.995482 9.990240 9.225527 4.979312 1.409743 2.847684 0.000000 7.243990 9.831256 4.096487 8.473079 7.318802 4.290548 5.832547 3.766254 7.486980 8.469809 7.086792 2.431864 8.728964 9.045215 7.772632 4.467029 2.809794 1.412775 2.439977 0.000000 8.119353 10.997304 2.771325 9.191106 8.277594 5.366000 6.531868 4.257512 8.515039 9.422431 8.266148 2.832440 9.866499 10.062149 8.994258 5.269308 2.448552 2.465940 1.419396 1.408943 0.000000 7.199371 1.876251 13.827249 7.507270 8.143388 7.906210 7.967459 9.437105 5.405339 4.499079 5.344416 10.192302 2.890896 3.098189 4.226504 8.339079 11.331533 10.055956 12.254456 11.092404 12.146461 0.000000 9.044271 13.200865 1.874938 9.455953 9.517209 7.429394 7.219856 5.196655 9.951134 10.574078 10.289309 4.520012 11.815672 11.502192 11.240110 6.593608 3.108310 5.477256 2.899826 5.333502 4.230951 13.908928 0.000000 2.901726 5.057846 10.919859 2.554783 4.316688 5.059124 3.804333 5.923438 2.174427 1.094701 3.460425 7.157292 3.453244 2.191668 3.932097 4.845046 8.175467 7.615538 9.443667 8.963417 9.801738 5.070874 10.509604 0.000000 2.961825 4.951191 9.722808 4.486012 2.852630 2.562047 3.677592 4.831642 2.178109 3.459920 1.092556 5.563884 3.458638 3.941132 2.188260 3.489694 6.964642 5.267827 7.927313 6.496267 7.728044 6.346097 9.975099 4.348452 0.000000 2.415550 7.970432 7.485415 2.586400 3.470430 3.281227 1.026974 2.592870 3.696915 4.257711 4.622988 4.013500 6.215317 5.543201 5.821163 2.172765 4.759636 4.983780 6.154674 6.321689 6.831909 8.524991 6.889636 4.028013 4.669600 0.000000 4.964260 3.056730 12.279071 5.015001 6.138693 6.298202 5.785536 7.557820 3.400474 2.161063 3.942188 8.548444 2.193658 1.093387 3.459693 6.450349 9.640735 8.701637 10.744215 9.913692 10.872255 2.590037 12.110277 2.508443 5.034322 6.206056 0.000000 5.001816 2.858846 11.251110 6.230294 5.207197 4.550327 5.715552 6.753560 3.401344 3.932910 2.165417 7.284811 2.187725 3.452880 1.095030 5.518460 8.658677 6.758109 9.460150 7.770297 9.065831 4.606687 11.674181 5.027109 2.517932 6.655461 4.367661 0.000000 4.266006 9.122963 5.231463 4.829395 4.875223 3.241984 2.448953 1.021905 5.288254 6.022738 5.785259 2.078214 7.508814 7.113739 6.910932 2.075268 2.518789 3.377454 3.925966 4.509858 4.745384 9.876153 4.779166 6.002446 5.556231 2.269973 7.835891 7.518439 0.000000 6.505296 10.816052 3.046876 7.058033 6.998946 4.894100 4.681023 2.612640 7.392542 8.093077 7.726744 2.179096 9.350650 9.057270 8.730498 4.007687 1.096678 3.449641 2.182623 3.906379 3.447441 11.594571 2.587489 8.098231 7.418536 4.475962 9.738268 9.203014 2.256469 0.000000 5.291948 7.983215 5.770037 6.674191 5.323662 2.210231 4.171353 2.753441 5.417750 6.504837 4.938719 2.176452 6.754385 7.102178 5.710021 2.774026 3.449575 1.090452 3.938080 2.190809 3.457921 9.308465 6.521248 7.089782 4.308554 4.903156 8.047704 5.760953 3.754855 4.345331 0.000000 7.797497 9.820383 4.936044 9.134235 7.766764 4.725739 6.549237 4.661252 7.869535 8.886560 7.283152 3.423463 8.861617 9.340267 7.839859 5.150211 3.905307 2.167409 3.430334 1.095521 2.165384 11.195458 6.326657 9.485046 6.639323 7.143642 10.234066 7.683767 5.485765 5.001899 2.515810 0.000000 9.193407 11.808090 2.868622 10.283680 9.312558 6.379242 7.623245 5.352512 9.538740 10.443122 9.223376 3.927526 10.767781 11.025923 9.885037 6.348274 3.442349 3.455255 2.186663 2.179370 1.095105 12.986990 4.613390 10.848949 8.665194 7.924744 11.828974 9.882946 5.819877 4.356189 4.360993 2.498048 0.000000 7.075540 2.490088 13.233464 7.296542 8.187911 7.712786 7.633908 9.016357 5.349983 4.335971 5.452542 9.760981 3.107934 3.020747 4.469964 8.022527 10.814693 9.713677 11.735415 10.734044 11.700820 1.101029 13.257406 4.789613 6.481756 8.113251 2.365762 4.970917 9.395291 11.027094 9.058754 10.905252 12.540688 0.000000 7.035416 2.488989 14.306555 7.180856 7.954864 8.160829 8.005275 9.690374 5.331796 4.323201 5.430567 10.565460 3.095825 3.013206 4.449642 8.532743 11.718212 10.514575 12.725255 11.632992 12.688862 1.101017 14.282882 4.771943 6.461506 8.511695 2.367626 4.950340 10.068902 11.916635 9.755252 11.787438 13.577394 1.815780 0.000000 8.268616 2.410824 14.648728 8.605305 9.163158 8.833302 9.016679 10.401787 6.452844 5.592917 6.281504 11.086526 3.828992 4.187143 5.065853 9.323210 12.221393 10.874399 13.083297 11.842496 12.908968 1.100681 14.798785 6.169207 7.235768 9.591907 3.679111 5.269165 10.872140 12.523607 10.115130 11.877887 13.703607 1.797222 1.797267 0.000000 8.578310 13.191655 2.489825 8.964630 8.936416 7.135851 6.813043 4.872984 9.655303 10.348194 10.029503 4.347946 11.712657 11.370548 11.080191 6.250617 3.028413 5.400385 3.104633 5.416935 4.453929 13.936062 1.101659 10.256797 9.661998 6.444041 12.020532 11.539921 4.379665 2.377011 6.393340 6.439375 4.955144 13.336690 14.239524 14.868288 0.000000 8.601125 12.563096 2.490907 8.922203 9.247404 7.137308 6.754118 4.874520 9.418594 9.923017 9.837300 4.356684 11.201126 10.817695 10.737108 6.235434 3.030753 5.419106 3.118072 5.440642 4.476603 13.160624 1.101701 9.812394 9.632570 6.373373 11.358418 11.229790 4.386884 2.357688 6.414892 6.467266 4.981325 12.458962 13.536278 14.045769 1.815653 0.000000 10.090816 14.241104 2.411613 10.434808 10.570471 8.530278 8.269984 6.289191 11.018717 11.606283 11.380599 5.614117 12.872275 12.532834 12.323053 7.684722 4.197398 6.527183 3.839892 6.275529 5.072969 14.907282 1.100920 11.504091 11.075180 7.889150 13.109164 12.760013 5.833530 3.677075 7.584909 7.219112 5.279490 14.224960 15.287489 15.788205 1.796777 1.796521 0.000000 0.3412245 0.0709187 0.0643182 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= 259 259 259 259 259 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 82338 LenC2= 12499 LenP2D= 37048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.06D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 252 253 253 253 253 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2108.11021868829 -2107.89938730923 0.210831379060 -2108.58863064085 -0.689243331613 -2108.56225849597 0.026372144875 -2108.79576707998 -0.233508584010 -2108.90319230256 -0.107425222577 -2108.90738732754 -0.004195024981 -2108.90826735837 -0.000880030831 -2108.90838485511 -0.000117496736 -2108.90838823371 -0.000003378606 -2108.90833124367 0.000056990043 -2108.90833095318 0.000000290493 -2108.90833164087 -0.000000687694 -2108.90833194300 -0.000000302129 -2108.90833200019 -0.000000057186 -2108.90833200400 -0.000000003819 -2108.90833200430 -0.000000000294 -2108.90833200426 0.000000000043 -2108.90833200429 -0.000000000029 -2108.90833200 19 2.103711834091e+03 -9.471686918129e+03 3.008793676530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289617. IVT= 267448 IEndB= 267448 NGot= 939524096 MDV= 97054288 LenX= 97054288 LenY= 96972051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.41960139e-01 1.95604914e+00 1.28150359e+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 38 39 16 16 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.043950159 0.108408602 -0.013534841 -0.001221400 0.013724466 -0.037256323 0.035072380 0.016635156 -0.014066662 -0.060385147 -0.025852575 0.168556782 0.015520873 -0.151319049 -0.125243910 -0.017623246 0.006084282 -0.057901448 0.050563051 0.020751444 0.008858427 -0.008551719 -0.002073784 -0.003750669 -0.032460544 0.049325752 -0.027667654 -0.000421405 -0.003273411 0.018018602 0.008562962 -0.009961589 -0.016313720 -0.008851839 -0.006402727 0.014302226 -0.001662397 0.001183026 0.004431675 -0.000363529 -0.001956939 0.006511607 0.007977890 -0.009310040 -0.002732429 0.022366198 -0.005988827 0.053590494 -0.010084517 -0.002745818 -0.002415632 -0.015149366 -0.002366864 -0.010195734 -0.002431441 -0.001655701 0.002116694 0.002252499 0.002635473 -0.006465042 -0.001297822 0.002833627 -0.011849040 -0.014761236 0.010925836 0.018359235 -0.000318446 -0.007167875 0.021473333 0.000834782 -0.000972512 -0.001307134 -0.004823979 0.002379188 0.003891921 -0.008531570 -0.002684287 -0.000751097 -0.002388494 0.001789707 0.002098267 -0.000402419 0.000638224 -0.001547758 -0.001171845 -0.000497176 -0.000048566 0.000600095 -0.001575340 0.006973816 0.003525056 0.000266965 0.003469249 -0.000233770 0.000550088 -0.002623531 0.003912776 0.001371670 -0.000847024 0.002981800 0.001610356 0.002893903 -0.002566886 -0.003345347 0.001249421 0.001133542 -0.000591937 -0.001993529 -0.000991715 -0.005101171 0.000111534 -0.003482646 0.002808805 0.003095953 0.000923315 0.000920301 -0.001491395 0.168556782 0.030206494 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2108.99245237172 -2108.99247290853 -0.000020536814 -2108.99246569694 0.000007211591 -2108.99247395573 -0.000008258785 -2108.99247424763 -0.000000291902 -2108.99247425936 -0.000000011734 -2108.99247427156 -0.000000012198 -2108.99247427301 -0.000000001450 -2108.99247427311 -0.000000000102 -2108.99247427305 0.000000000067 -2108.99247427 10 2.101414301127e+03 -9.321128262629e+03 2.935202481577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289617. IVT= 267448 IEndB= 267448 NGot= 939524096 MDV= 97054288 LenX= 97054288 LenY= 96972051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.322685 -88.112964 -88.096144 -18.779319 -18.775488 -18.751874 -14.059102 -14.053517 -10.054703 -9.968544 -9.967417 -9.966745 -9.947001 -9.944990 -9.943169 -9.940242 -9.938492 -9.935498 -9.933185 -9.919204 -9.911968 -9.908895 -9.901635 -7.912637 -7.714055 -7.697227 -5.932233 -5.931459 -5.929672 -5.737486 -5.732013 -5.723282 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105.845521 495.327415 495.247777 495.323951 2.101414301127D+03 PT4827.800S 2018-02-10T19:47:42.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S S O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1.161654 0.297337 0.258759 -0.582667 -0.492196 -0.268662 -0.752880 -0.502098 -0.151316 -0.274820 -0.125961 0.489460 -0.239077 -0.128355 -0.241835 0.402442 -0.415792 -0.353186 -0.178056 -0.207987 -0.272675 -0.899416 -0.903112 0.284441 0.304546 0.345156 0.253632 0.259712 0.294700 0.235662 0.307850 0.231658 0.248886 0.269946 0.271448 0.274401 0.265197 0.261001 0.272202 0.00000 -18.75187 -14.05910 -14.05352 -10.05470 -9.96854 -9.96742 -9.96674 -9.94700 -9.94499 -9.94317 -9.94024 -9.93849 -9.93550 -9.93319 -9.91920 -9.91197 -9.90889 -9.90163 -7.91264 -7.71405 -7.69723 -5.93223 -5.93146 -5.92967 -5.73749 -5.73201 -5.72328 -5.72079 -5.71538 -5.70616 -0.99749 -0.97655 -0.89571 -0.88483 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0.22202 0.01955 1.17442 0.81411 0.75682 0.52760 0.89909 0.76694 0.93506 -0.04356 0.21774 0.14963 1.17435 0.81414 0.75023 0.53334 0.92309 0.80713 0.89219 0.13549 0.23361 0.00146 1.17426 0.81437 0.72445 0.81979 0.90966 0.92232 0.86741 0.22463 0.23400 0.17195 1.17426 0.81437 0.72351 0.81767 0.95268 0.94180 0.80382 0.25161 0.23554 0.15347 0.50610 0.20261 0.50372 0.19049 0.48157 0.18057 0.51516 0.23392 0.51192 0.23229 0.49804 0.20521 0.51655 0.25825 0.50576 0.18760 0.51521 0.25607 0.51387 0.24219 0.50660 0.22470 0.50640 0.22336 0.50475 0.22661 0.50696 0.22920 0.50732 0.23169 0.50523 0.22785 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 S S S O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1.002676 0.235876 0.204153 -0.546723 -0.479023 -0.284670 -0.693639 -0.477058 -0.054329 -0.281287 -0.173506 0.492539 -0.208157 -0.132211 -0.220077 0.380820 -0.399653 -0.362245 -0.151221 -0.197853 -0.265033 -0.862842 -0.868751 0.291291 0.305788 0.337860 0.250915 0.255784 0.296746 0.225198 0.306640 0.228724 0.243936 0.268704 0.270235 0.268645 0.263839 0.260988 0.266918 0.00000 -2.79081599e-01 1.96068878e+00 1.27015447e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7094 4.9836 3.2284 5.9801 -133.4058 -169.3984 -146.4011 -26.1467 12.6205 4.6492 16.3293 -19.6633 3.3340 -26.1467 12.6205 4.6492 -206.1812 -89.8182 -46.4696 -56.5271 63.7156 93.7870 69.3645 -29.1103 -10.6780 -44.3329 -16872.1288 -2483.4133 -1737.5581 -476.9153 -67.0366 28.9662 470.6188 -254.5636 465.3308 -3127.6919 -2949.4867 -752.3741 219.9048 -120.8541 149.6528 0 -2108.9924743 7.065E-9 7.643E-5 12.1404385,-14.6191756,2.4787371,-19.4394263,9.3830548,3.4565683 C01 [X(C15H16N2O3S3)] -0.2790816 1.9606888 1.2701545 @ -0.000347959 -0.000105585 0.000149552 0.000037186 -0.000035771 -0.000045252 0.000049904 0.000023388 -0.000047632 0.000054619 0.000042394 -0.000174143 0.000029061 -0.000004896 -0.000028066 0.000036531 -0.000029243 -0.000028562 0.000342476 0.000097543 -0.000136688 0.000022241 -0.000022468 0.000022579 -0.000046845 0.000021533 0.000046049 0.000084705 -0.000086094 -0.000001334 0.000079500 -0.000071156 0.000050792 -0.000053674 0.000006773 -0.000050764 0.000092353 -0.000105502 0.000022456 -0.000081427 0.000089781 -0.000004688 -0.000094478 0.000094568 -0.000057301 -0.000182154 0.000051402 0.000164501 0.000122459 0.000018048 0.000089231 0.000007497 -0.000009831 0.000012709 -0.000176077 -0.000019456 -0.000126414 -0.000081288 -0.000020039 -0.000007929 0.000150317 0.000023613 0.000087121 -0.000091941 0.000070066 0.000113685 -0.000016513 -0.000033522 0.000140274 -0.000004176 0.000014960 0.000008170 -0.000000268 0.000007568 -0.000011578 0.000006561 0.000050308 -0.000008805 0.000018699 -0.000030816 -0.000008655 0.000008032 -0.000007705 0.000022196 0.000015154 -0.000035533 -0.000013137 -0.000013924 0.000011614 -0.000037465 -0.000012451 -0.000003972 0.000007041 -0.000007616 -0.000005759 0.000000154 -0.000013653 -0.000004488 0.000007590 -0.000001714 -0.000000156 -0.000044832 0.000021364 -0.000006880 -0.000028366 0.000024677 -0.000019375 0.000003875 0.000018762 0.000025718 -0.000025723 0.000026470 0.000006011 -0.000034891 -0.000022410 0.000002957 -0.000025749 352.36709999999977 AuxInfo=1/0/N:22,23,20,18,21,14,15,10,11,17,12,13,19,9,16,8,7,6,4,5,2,3,1/E:(6,7)(8,9)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:39SSSO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s1;s9;s9;s8;s2;s10s13;s11s13;s6s7s8;s12;s12;s3s17;s18;s19s20;s2;s3;s10;s11;s7;s14;s15;s8;s17;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000250177 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H16N2O3S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.36709999999977 0 1 AuxInfo=1/0/N:22,23,20,18,21,14,15,10,11,17,12,13,19,9,16,8,7,6,4,5,2,3,1/E:(6,7)(8,9)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:39SSSO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s1;s9;s9;s8;s2;s10s13;s11s13;s6s7s8;s12;s12;s3s17;s18;s19s20;s2;s3;s10;s11;s7;s14;s15;s8;s17;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31862.inp" -scrdir="/scratch/" chk=000250177-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250177 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 32 32 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000301 0.000086 0.083158 0.027307 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.758622e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2175.5190263585 286 652 286 96 96 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.36709999999977 AuxInfo=1/0/N:22,23,20,18,21,14,15,10,11,17,12,13,19,9,16,8,7,6,4,5,2,3,1/E:(6,7)(8,9)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:39SSSO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s1;s9;s9;s8;s2;s10s13;s11s13;s6s7s8;s12;s12;s3s17;s18;s19s20;s2;s3;s10;s11;s7;s14;s15;s8;s17;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.473895 0.000000 9.358599 12.935014 0.000000 1.628103 7.169185 10.057530 0.000000 1.614711 7.165676 9.698827 2.826647 0.000000 3.107272 6.706334 7.183281 4.562824 3.293652 0.000000 1.857511 7.235864 7.565314 2.663568 2.849229 2.332030 0.000000 4.079695 8.529813 5.289348 4.963804 4.562322 2.368403 2.340121 0.000000 1.873296 4.601878 10.055521 2.854112 2.865693 3.324372 2.963360 4.884880 0.000000 2.803855 4.166647 10.796463 3.062601 4.048515 4.507496 3.771643 5.758084 1.402998 0.000000 2.837125 4.095603 10.138984 4.135302 3.218162 3.090061 3.707040 5.157126 1.405978 2.478388 0.000000 5.374974 9.168645 4.181933 6.367589 5.696401 3.009261 3.716913 1.427097 5.977772 6.884014 6.001092 0.000000 4.652309 1.824312 11.682561 5.382868 5.422441 5.178992 5.483012 6.967672 2.780309 2.451521 2.458432 7.760733 0.000000 4.122166 2.867754 11.592429 4.460691 5.201823 5.311751 4.994694 6.751658 2.411845 1.411286 2.848893 7.727031 1.418101 0.000000 4.137456 2.763775 10.984786 5.243948 4.582446 4.180227 4.940631 6.246348 2.404595 2.837885 1.406943 6.954186 1.423365 2.460992 0.000000 2.858272 7.369392 6.630477 4.007471 3.365789 1.264237 1.407757 1.398691 3.554717 4.558483 3.798697 2.536409 5.740265 5.567196 4.963465 0.000000 6.499416 10.412684 2.870303 7.285024 6.880570 4.405996 4.726650 2.422371 7.220561 8.022503 7.357347 1.422546 9.022431 8.893836 8.299987 3.763292 0.000000 5.832871 8.836247 4.679725 7.067657 5.962607 2.924868 4.438692 2.501938 6.138090 7.146350 5.831820 1.416921 7.586747 7.812303 6.636958 3.060200 2.463335 0.000000 7.790291 11.261229 1.834492 8.657363 8.081120 5.408538 6.059201 3.726678 8.394008 9.218827 8.380730 2.455389 9.995482 9.990240 9.225528 4.979312 1.409743 2.847685 0.000000 7.243989 9.831256 4.096488 8.473079 7.318801 4.290548 5.832547 3.766254 7.486979 8.469809 7.086792 2.431864 8.728963 9.045214 7.772632 4.467029 2.809794 1.412775 2.439978 0.000000 8.119353 10.997303 2.771325 9.191107 8.277594 5.366000 6.531869 4.257512 8.515039 9.422431 8.266148 2.832440 9.866499 10.062149 8.994259 5.269309 2.448552 2.465940 1.419397 1.408944 0.000000 7.199370 1.876252 13.827249 7.507269 8.143388 7.906210 7.967459 9.437105 5.405339 4.499079 5.344415 10.192301 2.890895 3.098189 4.226503 8.339079 11.331533 10.055956 12.254456 11.092404 12.146461 0.000000 9.044271 13.200865 1.874939 9.455954 9.517208 7.429394 7.219856 5.196655 9.951134 10.574078 10.289310 4.520012 11.815672 11.502191 11.240110 6.593609 3.108311 5.477256 2.899826 5.333503 4.230951 13.908928 0.000000 2.901726 5.057846 10.919858 2.554782 4.316687 5.059123 3.804333 5.923438 2.174427 1.094701 3.460425 7.157292 3.453245 2.191668 3.932097 4.845046 8.175467 7.615538 9.443667 8.963416 9.801738 5.070874 10.509604 0.000000 2.961825 4.951191 9.722807 4.486012 2.852630 2.562047 3.677592 4.831642 2.178110 3.459920 1.092557 5.563883 3.458638 3.941132 2.188261 3.489693 6.964641 5.267826 7.927313 6.496266 7.728043 6.346097 9.975099 4.348452 0.000000 2.415551 7.970432 7.485415 2.586400 3.470429 3.281227 1.026975 2.592870 3.696915 4.257711 4.622988 4.013501 6.215317 5.543200 5.821164 2.172766 4.759636 4.983780 6.154675 6.321689 6.831909 8.524991 6.889636 4.028013 4.669600 0.000000 4.964260 3.056730 12.279071 5.015001 6.138694 6.298203 5.785537 7.557820 3.400475 2.161064 3.942188 8.548444 2.193658 1.093388 3.459693 6.450349 9.640735 8.701637 10.744215 9.913692 10.872255 2.590036 12.110278 2.508444 5.034323 6.206057 0.000000 5.001815 2.858846 11.251109 6.230293 5.207197 4.550327 5.715552 6.753560 3.401344 3.932910 2.165416 7.284810 2.187724 3.452880 1.095030 5.518459 8.658676 6.758109 9.460150 7.770297 9.065831 4.606687 11.674181 5.027109 2.517932 6.655461 4.367661 0.000000 4.266006 9.122963 5.231463 4.829395 4.875223 3.241983 2.448953 1.021905 5.288254 6.022737 5.785259 2.078214 7.508814 7.113739 6.910933 2.075269 2.518789 3.377455 3.925966 4.509858 4.745384 9.876153 4.779166 6.002446 5.556231 2.269973 7.835891 7.518439 0.000000 6.505296 10.816052 3.046877 7.058033 6.998945 4.894099 4.681023 2.612640 7.392541 8.093076 7.726744 2.179096 9.350650 9.057269 8.730498 4.007687 1.096678 3.449642 2.182623 3.906380 3.447441 11.594571 2.587489 8.098231 7.418535 4.475962 9.738268 9.203014 2.256469 0.000000 5.291947 7.983215 5.770036 6.674191 5.323661 2.210231 4.171353 2.753441 5.417750 6.504837 4.938720 2.176451 6.754385 7.102178 5.710022 2.774026 3.449574 1.090451 3.938080 2.190808 3.457921 9.308465 6.521248 7.089781 4.308553 4.903156 8.047704 5.760953 3.754855 4.345331 0.000000 7.797496 9.820382 4.936044 9.134234 7.766763 4.725738 6.549237 4.661251 7.869535 8.886559 7.283151 3.423462 8.861617 9.340267 7.839860 5.150210 3.905306 2.167408 3.430334 1.095520 2.165384 11.195457 6.326657 9.485045 6.639322 7.143642 10.234065 7.683767 5.485765 5.001899 2.515809 0.000000 9.193407 11.808089 2.868622 10.283679 9.312557 6.379241 7.623245 5.352512 9.538740 10.443122 9.223376 3.927525 10.767781 11.025923 9.885037 6.348274 3.442349 3.455254 2.186663 2.179370 1.095105 12.986989 4.613390 10.848949 8.665193 7.924744 11.828974 9.882945 5.819877 4.356190 4.360993 2.498048 0.000000 7.075540 2.490088 13.233463 7.296542 8.187911 7.712786 7.633908 9.016357 5.349984 4.335971 5.452542 9.760980 3.107934 3.020747 4.469963 8.022527 10.814693 9.713677 11.735415 10.734044 11.700820 1.101030 13.257406 4.789613 6.481756 8.113251 2.365761 4.970917 9.395291 11.027094 9.058753 10.905251 12.540687 0.000000 7.035416 2.488990 14.306555 7.180856 7.954864 8.160830 8.005275 9.690375 5.331797 4.323201 5.430567 10.565460 3.095826 3.013207 4.449642 8.532743 11.718211 10.514576 12.725256 11.632992 12.688862 1.101017 14.282882 4.771943 6.461506 8.511695 2.367625 4.950340 10.068902 11.916635 9.755252 11.787438 13.577394 1.815781 0.000000 8.268616 2.410824 14.648727 8.605304 9.163157 8.833302 9.016678 10.401787 6.452845 5.592918 6.281503 11.086525 3.828991 4.187143 5.065852 9.323209 12.221392 10.874399 13.083297 11.842495 12.908968 1.100681 14.798785 6.169207 7.235767 9.591908 3.679110 5.269164 10.872140 12.523607 10.115130 11.877886 13.703607 1.797222 1.797268 0.000000 8.578310 13.191654 2.489826 8.964630 8.936415 7.135851 6.813043 4.872983 9.655302 10.348193 10.029503 4.347947 11.712657 11.370547 11.080191 6.250618 3.028413 5.400386 3.104633 5.416936 4.453929 13.936062 1.101659 10.256797 9.661997 6.444041 12.020533 11.539920 4.379664 2.377011 6.393340 6.439374 4.955144 13.336690 14.239523 14.868287 0.000000 8.601126 12.563096 2.490906 8.922203 9.247403 7.137307 6.754119 4.874520 9.418594 9.923017 9.837301 4.356685 11.201126 10.817695 10.737108 6.235434 3.030752 5.419106 3.118072 5.440642 4.476603 13.160625 1.101701 9.812394 9.632570 6.373374 11.358419 11.229790 4.386884 2.357687 6.414892 6.467265 4.981325 12.458962 13.536278 14.045769 1.815652 0.000000 10.090816 14.241104 2.411613 10.434808 10.570470 8.530278 8.269984 6.289190 11.018716 11.606283 11.380599 5.614118 12.872275 12.532833 12.323054 7.684722 4.197398 6.527183 3.839892 6.275529 5.072969 14.907282 1.100920 11.504091 11.075180 7.889150 13.109165 12.760013 5.833530 3.677075 7.584908 7.219112 5.279490 14.224960 15.287489 15.788205 1.796776 1.796521 0.000000 C15H16N2O3S3 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 0 352.36709999999977 AuxInfo=1/0/N:22,23,20,18,21,14,15,10,11,17,12,13,19,9,16,8,7,6,4,5,2,3,1/E:(6,7)(8,9)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:39SSSO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s1;s9;s9;s8;s2;s10s13;s11s13;s6s7s8;s12;s12;s3s17;s18;s19s20;s2;s3;s10;s11;s7;s14;s15;s8;s17;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3412245 0.0709187 0.0643182 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= 82338 LenC2= 12499 LenP2D= 37048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.06D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 253 253 253 253 253 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2108.14635365323 -2107.43267920086 0.713674452370 -2108.35293195234 -0.920252751479 -2108.11415081863 0.238781133711 -2108.81770687501 -0.703556056379 -2108.89849682498 -0.080789949977 -2108.98246915541 -0.083972330422 -2108.98989649147 -0.007427336061 -2108.99211883549 -0.002222344023 -2108.99236001118 -0.000241175690 -2108.99237863635 -0.000018625172 -2108.99238399286 -0.000005356511 -2108.99249011601 -0.000106123145 -2108.99248906496 0.000001051046 -2108.99249042887 -0.000001363912 -2108.99249068048 -0.000000251608 -2108.99249096031 -0.000000279827 -2108.99249096922 -0.000000008909 -2108.99249096984 -0.000000000620 -2108.99249097003 -0.000000000191 -2108.99249096999 0.000000000040 -2108.99249097 21 2.101414209352e+03 -9.321128135386e+03 2.935202408706e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290085. IVT= 267916 IEndB= 267916 NGot= 939524096 MDV= 97053820 LenX= 97053820 LenY= 96971583 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854034029. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 6.81D+02 9.99D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 2.66D+02 2.44D+00. 117 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 1.15D+00 1.39D-01. 117 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 1.27D-03 3.03D-03. 97 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 2.97D-07 5.75D-05. 22 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 2.49D-11 3.69D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 3.34D-15 5.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 590 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.141 -24.315 240.298 1.248 34.226 198.509 561.040 -43.203 485.516 -1.094 115.380 461.557 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3672.600S 2018-02-10T20:03:11.000+01:00 -88.32268 -88.11295 -88.09615 -18.77931 -18.77549 -18.75188 -14.05910 -14.05352 -10.05471 -9.96854 -9.96742 -9.96676 -9.94700 -9.94499 -9.94317 -9.94025 -9.93849 -9.93550 -9.93318 -9.91922 -9.91198 -9.90890 -9.90164 -7.91263 -7.71405 -7.69723 -5.93223 -5.93146 -5.92967 -5.73748 -5.73200 -5.72327 -5.72079 -5.71538 -5.70617 -0.99749 -0.97656 -0.89571 -0.88483 -0.83956 -0.81974 -0.78656 -0.76050 -0.73299 -0.71274 -0.70986 -0.69064 -0.67571 -0.65433 -0.61512 -0.60566 -0.59213 -0.58185 -0.56208 -0.54830 -0.54313 -0.51464 -0.50592 -0.48135 -0.46369 -0.44907 -0.44532 -0.43525 -0.42746 -0.41543 -0.41215 -0.40863 -0.40726 -0.40424 -0.40124 -0.39665 -0.39200 -0.38829 -0.37642 -0.36292 -0.36116 -0.35632 -0.34585 -0.33789 -0.33370 -0.31533 -0.30526 -0.29494 -0.29151 -0.28890 -0.27388 -0.26348 -0.25859 -0.25452 -0.25090 -0.25023 -0.24535 -0.23217 -0.21014 -0.20787 -0.18683 -0.10418 -0.08406 -0.06602 -0.05034 -0.04014 -0.03285 -0.01653 -0.01031 -0.00423 -0.00182 0.01053 0.01765 0.02089 0.02993 0.07309 0.07534 0.08314 0.08575 0.09828 0.09955 0.11687 0.13052 0.13323 0.13667 0.13746 0.14268 0.14709 0.15048 0.15363 0.16501 0.17359 0.17940 0.18741 0.18908 0.20433 0.22168 0.22219 0.22623 0.23140 0.23558 0.23591 0.24311 0.24673 0.25871 0.26808 0.27622 0.27906 0.29037 0.29370 0.29639 0.30221 0.31063 0.31697 0.31960 0.32920 0.33260 0.33634 0.34224 0.35226 0.35421 0.35669 0.36486 0.37294 0.37449 0.38099 0.38491 0.38939 0.39567 0.39951 0.40000 0.40361 0.40746 0.41292 0.41731 0.41847 0.43652 0.44783 0.46170 0.46454 0.46829 0.47141 0.47691 0.47798 0.49784 0.50135 0.51918 0.52899 0.55448 0.56585 0.57504 0.58422 0.58991 0.59244 0.59532 0.60637 0.61264 0.61800 0.61956 0.62824 0.63511 0.64626 0.65609 0.67471 0.67730 0.68463 0.71268 0.73670 0.74749 0.76054 0.77231 0.78677 0.78884 0.79730 0.81150 0.83096 0.84392 0.84977 0.85872 0.86571 0.87811 0.88215 0.91953 0.93476 0.94713 0.95051 0.96832 0.99348 0.99805 1.00344 1.02033 1.02113 1.02922 1.04226 1.04295 1.05014 1.05272 1.06733 1.07250 1.07798 1.11547 1.12731 1.18018 1.20109 1.22342 1.27015 1.27715 1.31167 1.32354 1.33013 1.40661 1.41481 1.44196 1.46714 1.58161 1.71737 5.04567 5.07650 5.10231 5.11811 5.11900 5.13158 5.13730 5.21449 5.22914 7.35480 7.43242 7.44025 22.25550 22.27935 22.37558 22.50906 22.52697 22.53405 22.54236 22.55320 22.57331 22.60672 22.64799 22.68453 22.69800 22.75278 22.77425 31.43970 31.49702 41.41900 41.44233 41.54530 191.59425 191.68572 191.69526 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 S S S O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1.002734 0.235849 0.204136 -0.546710 -0.479060 -0.284622 -0.693585 -0.476991 -0.054359 -0.281365 -0.173460 0.492341 -0.208137 -0.132104 -0.220134 0.380717 -0.399517 -0.362320 -0.151190 -0.197806 -0.265014 -0.862883 -0.868734 0.291310 0.305776 0.337865 0.250885 0.255817 0.296740 0.225201 0.306692 0.228695 0.243926 0.268706 0.270239 0.268650 0.263830 0.260970 0.266914 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 S S S O O O N N C C C C C C C C C C C C C C C 1.002734 0.235849 0.204136 -0.546710 -0.479060 -0.284622 -0.355720 -0.180251 -0.054359 0.009945 0.132316 0.492341 -0.208137 0.118780 0.035682 0.380717 -0.174317 -0.055628 -0.151190 0.030889 -0.021088 -0.055288 -0.077020 0.00000 3.23322952e-01 -8.15590710e-01 2.18309173e+00 3.72140689e+02 -2.43146997e+01 2.40298211e+02 1.24836284e+00 3.42262713e+01 1.98508841e+02 -6.0898 -2.6810 -0.0023 -0.0015 0.0014 1.0897 10.0553 13.5433 32.0669 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0130 13.5035 32.0272 36.7161 42.6622 54.3350 61.8393 76.3095 96.0347 109.7578 116.6471 156.0568 168.1759 179.3036 189.2880 205.6788 219.5919 221.9762 227.7275 237.4050 265.9359 287.0142 292.6064 311.7043 341.2983 350.9754 379.5430 389.8324 399.6370 408.5537 427.8247 435.7994 481.0906 496.4611 543.0453 557.5758 601.7672 613.4985 650.6465 669.1796 675.8245 686.8976 691.7507 699.1664 704.2648 716.6170 751.8839 794.6196 812.1206 820.6107 828.9197 844.1851 869.1448 908.7989 950.7985 960.9840 963.3789 968.1670 970.4300 977.7264 978.4060 986.3175 986.9304 995.0869 1009.9952 1047.9873 1070.8650 1082.5084 1102.6233 1124.6632 1137.3978 1185.1867 1193.7144 1252.3718 1295.6987 1300.2516 1322.5506 1346.4380 1350.5387 1370.2395 1383.8902 1397.5114 1402.1037 1453.4962 1453.5928 1455.5751 1459.4263 1464.1849 1473.8666 1511.9944 1572.4268 1580.6712 1593.3330 1602.0245 1622.6096 3003.4331 3009.6094 3118.2317 3121.1497 3128.1353 3132.7734 3136.2170 3137.1309 3149.4050 3154.7136 3157.9375 3174.4775 3188.7745 3202.8762 3494.8596 3534.0049 5.5481 4.4536 4.4987 5.6112 4.8393 3.7745 6.0205 7.7996 6.1488 6.7781 8.1890 4.7583 2.8300 5.0221 8.6651 3.6526 6.8539 1.9154 1.4667 1.5456 6.9524 6.9441 5.4088 6.1806 1.5791 4.0985 5.9679 7.6954 6.9496 3.0305 6.5609 2.9791 7.0737 3.6178 4.1036 2.8241 1.8301 7.0814 6.7348 7.1706 7.2855 2.2764 7.4759 7.1420 4.1845 5.8908 7.5217 1.3476 8.3264 1.4440 1.3815 1.6650 5.6464 1.3776 1.3611 9.8947 1.1819 1.1985 1.3977 4.6057 3.4891 1.3208 1.4476 1.5161 5.0588 3.2531 2.9307 2.0777 1.5887 1.3633 1.7830 1.0918 1.1405 2.0162 1.2512 1.5360 1.6911 1.1633 1.1761 4.0329 5.9547 4.1538 3.0750 1.7079 1.0549 1.0520 1.2522 1.1524 1.8436 2.0663 5.8252 7.5605 5.7544 6.1132 5.1696 1.0293 1.0292 1.1061 1.0908 1.1064 1.1010 1.0872 1.1021 1.0906 1.0884 1.0965 1.0953 1.0956 1.0949 1.0791 1.0762 0.0003 0.0005 0.0027 0.0045 0.0052 0.0066 0.0136 0.0268 0.0334 0.0481 0.0656 0.0683 0.0472 0.0951 0.1829 0.0910 0.1947 0.0556 0.0448 0.0513 0.2897 0.3370 0.2728 0.3538 0.1084 0.2975 0.5065 0.6890 0.6539 0.2980 0.7075 0.3334 0.9646 0.5254 0.7130 0.5173 0.3905 1.5703 1.6798 1.8919 1.9605 0.6328 2.1077 2.0570 1.2228 1.7824 2.5053 0.5014 3.2355 0.5729 0.5593 0.6991 2.5131 0.6704 0.7250 5.3838 0.6463 0.6619 0.7755 2.5941 1.9679 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