Gaussian 09 GINC-KIMIK2073 CBGUSER 000052933 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 282.2077999999998 0 1 AuxInfo=1/0/N:18,19,16,17,20,15,10,11,12,13,9,8,14,7,6,3,4,5,2,1/E:(1,2)(3,4)(16,17)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:39SOO1O1OO1NC3C3C3C3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s8;s9;s2;s5s11;s2s6s9;s10s13;s7;s7;s12;s12;s5;s10;s11;s12;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12347.inp" -scrdir="/scratch/" chk=000052933.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052933 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 2 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 4 7 8 12 14 13 20 14 16 17 9 10 11 14 15 21 13 22 18 19 23 15 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.4513 1.4513 1.7244 1.7711 1.4316 1.3673 1.3611 1.4269 1.2366 1.485 1.4851 1.3846 1.3854 1.3948 1.457 1.3949 1.0832 1.3949 1.0856 1.5211 1.5211 1.097 1.3947 1.0866 1.0935 1.0947 1.0933 1.0924 1.0931 1.0953 1.0959 1.0926 1.0957 1.0941 1.0954 1.0955 1.0953 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 3 3 4 4 7 12 13 1 1 16 1 1 9 8 8 11 8 8 15 9 9 13 2 2 2 18 18 19 5 5 11 2 2 6 10 10 13 7 7 7 25 25 26 7 7 7 28 28 29 12 12 12 31 31 32 12 12 12 34 34 35 5 5 5 37 37 38 1 1 1 1 1 1 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 4 7 8 7 8 8 14 20 16 17 17 9 10 10 11 14 14 15 21 21 13 22 22 18 19 23 19 23 23 11 15 15 6 9 9 13 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 119.4476 109.444 107.2631 109.4669 107.2495 102.6088 116.7616 117.0686 117.8341 117.7991 111.9688 120.6577 117.903 121.4393 119.2844 122.2692 118.4462 119.2724 122.4194 118.2452 119.9999 116.8808 123.1193 109.2246 109.2219 108.8083 111.8743 109.7871 107.8681 120.0266 119.9661 120.0073 124.1882 111.4757 124.3361 119.9967 119.6835 120.3168 110.4124 109.5579 111.0915 107.3127 109.4993 108.8772 112.0308 111.568 108.4544 109.7154 106.7606 108.1103 110.5971 113.2044 111.3774 105.6121 108.1753 107.5823 111.5018 110.3123 110.833 108.6253 108.7621 106.6554 111.5715 111.5697 107.1541 112.3135 106.9362 106.9335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 8 8 3 3 4 4 7 7 14 14 14 12 12 20 20 13 13 13 1 1 1 17 17 17 1 1 1 16 16 16 1 1 10 10 1 1 9 9 8 8 14 14 8 8 11 11 8 8 21 21 9 9 22 22 2 2 2 19 19 19 23 23 23 2 2 2 18 18 18 23 23 23 5 5 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 12 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 14 14 13 13 20 20 20 16 16 16 16 16 16 17 17 17 17 17 17 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 16 17 16 17 16 17 9 10 9 10 9 10 18 19 23 6 9 11 15 37 38 39 25 26 27 25 26 27 28 29 30 28 29 30 11 14 11 14 15 21 15 21 13 22 13 22 2 6 2 6 13 24 13 24 5 15 5 15 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 10 24 10 24 -173.6727 -34.5062 53.659 -167.1745 -60.0037 79.1628 -124.746 55.1414 4.7152 -175.3975 119.9947 -60.1179 58.6718 -178.6815 -61.1638 -0.0001 -179.935 -0.0469 -179.9916 63.3022 -63.2319 -179.9628 -44.4555 -162.4362 77.2307 174.1304 56.1496 -64.1834 28.3153 -95.1391 145.8955 169.7441 46.2898 -72.6756 179.873 0.0314 -0.0104 -179.852 -179.8666 -2.8042 0.0198 177.0823 0.0034 -179.9595 179.8511 -0.1118 -90.2168 89.8484 89.9403 -89.9945 -0.0223 179.3585 -177.2075 2.1733 -179.9509 -0.0063 0.0096 179.9543 162.2805 -79.4307 41.9521 41.2347 159.5234 -79.0938 -78.4889 39.7999 161.1826 178.2196 57.4324 -60.4625 -60.733 178.4798 60.5849 60.1111 -60.676 -178.5709 179.9605 0.5836 0.0158 -179.3611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 13203 NPrTT= 66179 LenC2= 11814 LenP2D= 36941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.61D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00314 0.00399 0.00507 0.00538 0.00617 0.00795 0.00983 0.01330 0.01707 0.02045 0.02109 0.02153 0.02168 0.02184 0.02198 0.02210 0.02245 0.02656 0.03058 0.03957 0.04481 0.05213 0.05610 0.05718 0.05757 0.05977 0.06683 0.06912 0.07023 0.07705 0.07823 0.08370 0.09784 0.10046 0.10729 0.10781 0.12141 0.13303 0.14817 0.15123 0.15357 0.15683 0.15805 0.15842 0.15955 0.15976 0.15992 0.16006 0.16012 0.16023 0.16043 0.16106 0.16265 0.16415 0.16826 0.17147 0.17871 0.18277 0.18905 0.20028 0.20963 0.21458 0.22967 0.23633 0.23712 0.24903 0.24999 0.25512 0.26290 0.27131 0.30304 0.30624 0.30989 0.33627 0.34038 0.34100 0.34170 0.34178 0.34202 0.34208 0.34236 0.34279 0.34284 0.34350 0.34431 0.34479 0.34590 0.34748 0.34912 0.35206 0.35290 0.35507 0.36028 0.36283 0.38486 0.38738 0.40558 0.41310 0.42719 0.44437 0.46481 0.46879 0.48254 0.49528 0.52408 0.54759 0.59565 0.86740 0.92437 1.04334 RFO step: Lambda=-2.89401003D-07. 1 2 3 0.00189098 0.00000159 0.00000000 0.00000082 0.00000048 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.10330 3.06826 3.67182 3.62602 2.86827 2.59116 2.63138 2.77855 2.38046 2.81496 2.81957 2.67431 2.66823 2.68366 2.84883 2.65103 2.06996 2.67051 2.06636 2.89991 2.88718 2.08952 2.67922 2.06628 2.08431 2.08933 2.09786 2.08213 2.09931 2.08912 2.08915 2.08390 2.08679 2.08861 2.08342 2.08622 2.09021 2.09081 2.07700 2.05274 1.89080 1.82200 1.89061 1.97842 1.81301 2.03749 2.05752 1.87387 1.86248 1.96416 2.21226 1.94612 2.12035 2.05445 2.23942 1.98913 2.09717 2.07264 2.11277 2.11524 2.03423 2.13359 1.89112 1.84089 1.85589 1.99852 1.92440 1.94480 2.17205 2.01807 2.09304 2.17242 1.97426 2.13579 2.08569 2.11693 2.08035 1.91660 1.85869 1.98755 1.88245 1.91161 1.90355 1.90159 1.98738 1.86579 1.90793 1.89421 1.90468 1.91337 1.93771 1.92643 1.88868 1.89062 1.90604 1.91233 1.92238 1.92979 1.90646 1.89439 1.89808 1.93872 1.93846 1.83172 1.91713 1.91839 1.91786 -0.69011 1.41960 -2.93492 -0.82521 1.23998 -2.93350 -2.88064 0.15995 -0.62566 2.41492 1.42249 -1.82011 1.47737 -2.65824 -0.59114 -0.09109 3.09032 0.01654 -3.11696 1.06099 -1.07827 3.13334 -1.05123 -3.08500 1.09958 -3.09550 1.15392 -0.94469 0.84139 -1.29320 2.88517 2.89243 0.75783 -1.34699 3.03146 -0.08849 0.00011 -3.11984 -3.07017 0.03429 -0.02346 3.08100 0.02049 -3.10504 -3.13969 0.01798 -0.45238 2.72808 2.71017 -0.39255 0.02604 -3.13813 -3.07755 0.04147 3.13210 -0.01791 -0.02649 3.10668 3.09253 -1.10483 1.01132 1.04351 3.12934 -1.03769 -1.16613 0.91969 3.03585 3.04962 0.95203 -1.14628 -1.15608 3.02952 0.93121 1.04299 -1.05460 3.13028 3.12816 0.00866 -0.00573 -3.12522 -0.00004 -0.00004 0.00000 0.00018 0.00000 0.00002 0.00003 -0.00002 0.00011 0.00000 -0.00004 -0.00003 -0.00001 0.00005 -0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00011 0.00000 -0.00002 0.00005 -0.00012 0.00009 0.00002 -0.00004 0.00005 0.00002 -0.00010 0.00007 0.00002 0.00000 -0.00007 0.00008 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00009 -0.00007 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00013 0.00045 -0.00008 0.00001 0.00001 -0.00004 0.00006 0.00010 0.00016 -0.00006 -0.00007 0.00000 -0.00004 0.00004 0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00006 0.00005 -0.00006 -0.00006 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00031 0.00004 -0.00020 -0.00021 0.00014 -0.00004 0.00002 0.00043 0.00011 0.00028 -0.00015 -0.00001 0.00015 -0.00008 0.00002 0.00005 -0.00008 0.00010 -0.00001 -0.00001 0.00004 -0.00004 0.00002 0.00014 -0.00001 0.00009 -0.00009 -0.00013 -0.00003 0.00000 0.00004 -0.00008 0.00016 -0.00009 -0.00002 0.00003 -0.00001 -0.00018 -0.00009 0.00017 0.00001 -0.00001 0.00010 -0.00010 0.00011 -0.00007 -0.00001 -0.00015 0.00021 -0.00002 -0.00008 0.00011 0.00006 -0.00005 -0.00003 -0.00008 -0.00003 0.00009 0.00018 -0.00007 -0.00010 0.00000 0.00003 0.00003 -0.00003 0.00000 -0.00003 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-0.00023 0.00005 0.00000 0.00029 0.00000 -0.00004 0.00009 0.00006 -0.00006 -0.00006 -0.00003 0.00004 0.00016 0.00003 -0.00007 -0.00014 0.00003 0.00006 0.00004 -0.00006 -0.00001 -0.00005 0.00008 0.00101 -0.00028 0.00064 -0.00001 0.00091 -0.00160 -0.00078 -0.00159 -0.00077 -0.00203 -0.00121 -0.00014 0.00006 -0.00006 0.00025 0.00000 -0.00016 -0.00015 0.00040 0.00041 0.00042 -0.00030 -0.00036 -0.00041 -0.00128 -0.00134 -0.00139 0.00044 0.00047 0.00019 0.00123 0.00126 0.00098 0.00122 0.00152 0.00034 0.00065 -0.00080 -0.00053 -0.00004 0.00022 -0.00027 -0.00008 -0.00053 -0.00034 0.00023 -0.00001 0.00052 0.00029 -0.00034 -0.00011 -0.00061 -0.00039 -0.00010 -0.00010 -0.00029 -0.00030 -0.00039 -0.00034 -0.00037 -0.00064 -0.00059 -0.00062 -0.00046 -0.00040 -0.00044 -0.00056 -0.00060 -0.00057 -0.00041 -0.00045 -0.00042 -0.00055 -0.00059 -0.00055 0.00040 0.00018 0.00041 0.00019 3.10322 3.06823 3.67169 3.62713 2.86819 2.59118 2.63145 2.77847 2.38061 2.81495 2.81944 2.67427 2.66812 2.68378 2.84873 2.65110 2.06997 2.67051 2.06634 2.89987 2.88727 2.08952 2.67921 2.06628 2.08432 2.08930 2.09785 2.08219 2.09924 2.08910 2.08915 2.08389 2.08680 2.08863 2.08341 2.08619 2.09023 2.09082 2.07700 2.05279 1.89139 1.82190 1.89048 1.97845 1.81254 2.03750 2.05759 1.87405 1.86297 1.96463 2.21221 1.94602 2.12056 2.05428 2.23956 1.98916 2.09709 2.07273 2.11276 2.11528 2.03420 2.13359 1.89111 1.84105 1.85587 1.99862 1.92434 1.94465 2.17204 2.01805 2.09307 2.17224 1.97455 2.13569 2.08567 2.11696 2.08034 1.91650 1.85871 1.98768 1.88254 1.91152 1.90352 1.90133 1.98752 1.86556 1.90797 1.89421 1.90497 1.91336 1.93767 1.92652 1.88874 1.89056 1.90598 1.91230 1.92242 1.92995 1.90649 1.89432 1.89794 1.93875 1.93852 1.83176 1.91708 1.91838 1.91781 -0.69003 1.42060 -2.93521 -0.82457 1.23997 -2.93259 -2.88224 0.15917 -0.62725 2.41415 1.42046 -1.82132 1.47723 -2.65818 -0.59119 -0.09084 3.09032 0.01638 -3.11711 1.06139 -1.07786 3.13376 -1.05153 -3.08536 1.09917 -3.09679 1.15258 -0.94608 0.84184 -1.29273 2.88535 2.89366 0.75909 -1.34601 3.03268 -0.08697 0.00045 -3.11920 -3.07096 0.03376 -0.02350 3.08122 0.02022 -3.10512 -3.14021 0.01764 -0.45215 2.72807 2.71070 -0.39227 0.02570 -3.13824 -3.07816 0.04108 3.13201 -0.01802 -0.02678 3.10638 3.09213 -1.10517 1.01095 1.04287 3.12875 -1.03832 -1.16659 0.91929 3.03541 3.04906 0.95143 -1.14684 -1.15649 3.02906 0.93079 1.04244 -1.05519 3.12972 3.12856 0.00884 -0.00532 -3.12504 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000029 0.007709 0.001891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.137623e-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 1 1 1 2 2 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 4 7 8 12 14 13 20 14 16 17 9 10 11 14 15 21 13 22 18 19 23 15 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.6422 1.6237 1.943 1.9188 1.5178 1.3712 1.3925 1.4703 1.2597 1.4896 1.4921 1.4152 1.412 1.4201 1.5075 1.4029 1.0954 1.4132 1.0935 1.5346 1.5278 1.1057 1.4178 1.0934 1.103 1.1056 1.1101 1.1018 1.1109 1.1055 1.1055 1.1028 1.1043 1.1052 1.1025 1.104 1.1061 1.1064 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 3 3 4 4 7 12 13 1 1 16 1 1 9 8 8 11 8 8 15 9 9 13 2 2 2 18 18 19 5 5 11 2 2 6 10 10 13 7 7 7 25 25 26 7 7 7 28 28 29 12 12 12 31 31 32 12 12 12 34 34 35 5 5 5 37 37 38 1 1 1 1 1 1 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 4 7 8 7 8 8 14 20 16 17 17 9 10 10 11 14 14 15 21 21 13 22 22 18 19 23 19 23 23 11 15 15 6 9 9 13 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 117.6134 108.3349 104.3927 108.3242 113.3549 103.878 116.7393 117.8871 107.365 106.7122 112.5381 126.7533 111.5042 121.4869 117.7115 128.3094 113.9689 120.1592 118.7533 121.0525 121.1945 116.5528 122.246 108.3535 105.4754 106.3349 114.5069 110.2599 111.4291 124.449 115.627 119.9224 124.4707 113.1169 122.3716 119.501 121.2912 119.1953 109.8132 106.4953 113.8784 107.8566 109.5271 109.0652 108.9529 113.8685 106.9021 109.3161 108.53 109.1303 109.6279 111.0226 110.3761 108.2133 108.3245 109.2078 109.5686 110.1443 110.5688 109.2323 108.5406 108.7518 111.0804 111.0656 104.95 109.8437 109.9158 109.8851 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 8 8 3 3 4 4 7 7 14 14 14 12 12 20 20 13 13 13 1 1 1 17 17 17 1 1 1 16 16 16 1 1 10 10 1 1 9 9 8 8 14 14 8 8 11 11 8 8 21 21 9 9 22 22 2 2 2 19 19 19 23 23 23 2 2 2 18 18 18 23 23 23 5 5 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 12 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 14 14 13 13 20 20 20 16 16 16 16 16 16 17 17 17 17 17 17 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 16 17 16 17 16 17 9 10 9 10 9 10 18 19 23 6 9 11 15 37 38 39 25 26 27 25 26 27 28 29 30 28 29 30 11 14 11 14 15 21 15 21 13 22 13 22 2 6 2 6 13 24 13 24 5 15 5 15 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 10 24 10 -39.5404 81.337 -168.1586 -47.2812 71.0454 -168.0772 -165.0483 9.1642 -35.8477 138.3648 81.5028 -104.2847 84.6472 -152.306 -33.8696 -5.2191 177.0623 0.9477 -178.5884 60.79 -61.7803 179.5269 -60.2309 -176.7572 63.0014 -177.3592 66.1145 -54.1269 48.2083 -74.095 165.3078 165.7238 43.4205 -77.1767 173.6899 -5.0703 0.0063 -178.7539 -175.9076 1.9647 -1.3442 176.5281 1.1738 -177.9054 -179.8909 1.03 -25.9196 156.3073 155.2816 -22.4916 1.4918 -179.8016 -176.3307 2.3759 179.4562 -1.0264 -1.5177 177.9997 177.1887 -63.3024 57.9444 59.7889 179.2978 -59.4554 -66.8144 52.6945 173.9413 174.7302 54.5472 -65.6768 -66.2386 173.5784 53.3544 59.7587 -60.4243 179.3517 179.2303 0.4964 -0.3283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2077999999998 AuxInfo=1/0/N:18,19,16,17,20,15,10,11,12,13,9,8,14,7,6,3,4,5,2,1/E:(1,2)(3,4)(16,17)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:39SOO1O1OO1NC3C3C3C3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s8;s9;s2;s5s11;s2s6s9;s10s13;s7;s7;s12;s12;s5;s10;s11;s12;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.573251 0.000000 1.451304 4.876366 0.000000 1.451303 2.799989 2.506705 0.000000 5.901330 5.426122 6.468091 6.502997 0.000000 3.596964 2.301925 4.348995 2.824414 5.543489 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6.073611 6.511177 6.970478 0.000000 4.708567 2.328553 6.159700 4.444991 5.117700 0.000000 1.943042 3.201646 2.911997 2.897476 6.953711 5.302550 0.000000 1.918808 2.974773 2.818711 2.964485 4.200649 3.726642 3.040683 0.000000 2.989025 2.403320 4.168210 3.520041 3.769142 2.427545 3.828240 1.415182 0.000000 2.767987 4.367469 2.867355 4.044930 3.671699 4.872074 3.864062 1.411964 2.466516 0.000000 4.263680 3.623034 5.193581 4.870321 2.482392 2.806455 5.083223 2.426656 1.420133 2.813548 0.000000 4.352065 1.517824 5.986885 3.708622 7.360603 2.787260 4.225866 4.470199 3.809832 5.872693 4.890225 0.000000 4.713902 4.831520 5.229208 5.604426 1.392464 4.209828 5.613081 2.810624 2.468351 2.436599 1.413173 6.198053 0.000000 3.517811 1.371185 5.005476 3.464864 4.936202 1.259685 4.066558 2.630680 1.507537 3.902281 2.455380 2.461047 3.785743 0.000000 4.114777 5.132567 4.232116 5.264429 2.378403 5.072351 5.099480 2.439669 2.856070 1.402863 2.450722 6.613754 1.417783 4.356336 0.000000 2.778859 4.385822 3.076933 4.133436 6.856391 6.260707 1.489613 3.446903 4.421108 3.760409 5.425163 5.533989 5.624384 5.017045 4.890882 0.000000 2.769298 3.983471 3.485049 3.120660 8.387510 6.245343 1.492054 4.329367 5.092829 5.171519 6.429771 4.597474 7.025452 5.079642 6.480079 2.479717 0.000000 5.465459 2.474977 7.096332 5.103318 7.677700 3.270772 4.949786 5.327396 4.503791 6.653426 5.335530 1.534565 6.653956 3.184636 7.226745 6.057800 5.404824 0.000000 4.293358 2.423960 5.816970 3.418958 8.484910 4.189040 3.959431 5.031444 4.760730 6.414264 6.024222 1.527831 7.221215 3.650287 7.388088 5.394122 3.816970 2.575697 0.000000 7.018339 6.366460 7.660174 7.687393 1.470347 4.944588 7.801420 5.109463 4.302867 4.888146 2.882785 7.453724 2.452784 5.112634 3.728137 7.858137 9.216189 7.595180 8.746171 0.000000 2.768403 5.049938 2.241597 4.171853 4.556133 5.829115 3.865809 2.163671 3.444425 1.095376 3.907504 6.529133 3.438354 4.788108 2.180176 3.550610 5.022895 7.387871 6.854557 5.863644 0.000000 5.126990 3.849473 6.189353 5.516509 2.793365 2.398633 5.844962 3.400783 2.144946 3.906002 1.093471 4.868184 2.200388 2.552885 3.456495 6.292793 7.139809 5.129323 6.180415 2.597293 4.999075 0.000000 4.822145 2.114346 6.418081 3.954497 7.390460 2.440572 5.066317 4.803135 3.990561 6.189427 4.939027 1.105724 6.298012 2.539566 6.832349 6.390652 5.444479 2.180059 2.188905 7.360952 6.902391 4.776977 0.000000 4.941981 6.210915 4.751606 6.164396 2.571093 6.130699 5.901025 3.439204 3.949358 2.181059 3.435672 7.699715 2.172112 5.448181 1.093427 5.485228 7.256461 8.294328 8.438826 4.038320 2.536098 4.358241 7.923151 0.000000 2.928328 4.337906 3.238515 4.434013 5.870105 5.891512 2.132906 2.931310 3.859871 3.028096 4.653392 5.647699 4.706649 4.687733 3.982200 1.102968 3.429862 6.086997 5.798726 6.900351 2.964509 5.551205 6.438329 4.547747 0.000000 3.764238 4.847973 4.148927 4.964729 7.557678 6.805545 2.092036 4.376420 5.171124 4.735662 6.132431 5.824603 6.385536 5.604517 5.754085 1.105625 2.735439 6.118023 5.621863 8.480654 4.585925 6.911555 6.787707 6.329446 1.785164 0.000000 3.017494 5.237898 2.716211 4.392405 7.343681 7.085935 2.188646 3.935038 5.113051 3.991750 6.096361 6.391062 6.130931 5.828700 5.185068 1.110142 2.755847 7.047494 6.117533 8.469536 3.473068 7.044537 7.190629 5.629338 1.807624 1.804624 0.000000 2.786762 3.654807 3.715053 2.523395 8.581886 5.882411 2.123234 4.438725 5.052962 5.453934 6.456917 4.042328 7.196434 4.811224 6.764795 3.408589 1.101818 5.052209 3.062518 9.320050 5.397265 7.084570 4.775733 7.616371 4.229847 3.764388 3.697342 0.000000 3.116196 4.963978 3.285469 3.575596 8.881967 7.155172 2.191290 4.824089 5.794071 5.439019 7.095846 5.641379 7.530031 5.962353 6.799096 2.684666 1.110909 6.508130 4.809080 9.832613 5.064881 7.897668 6.427339 7.458207 3.717788 2.995966 2.493244 1.804961 0.000000 3.744020 4.347252 4.519144 4.067674 8.979596 6.665057 2.099411 5.091397 5.703941 5.958556 7.000236 4.751170 7.652130 5.550723 7.192656 2.837486 1.105516 5.286533 3.907388 9.735432 5.873117 7.631144 5.715248 7.976240 3.807479 2.644724 3.263341 1.791753 1.805891 0.000000 6.368680 3.440787 7.999076 5.826653 8.708122 4.082010 5.815497 6.368879 5.549090 7.718221 6.367426 2.171827 7.711930 4.163715 8.309429 6.977233 6.063175 1.105530 2.830200 8.544133 8.430956 6.087243 2.558993 9.382567 7.093883 6.971348 7.943873 5.611997 7.159836 5.851290 0.000000 5.837635 2.757057 7.451914 5.594627 7.064556 2.756163 5.492294 5.328179 4.278935 6.577296 4.840249 2.187486 6.180625 2.977984 6.941649 6.476366 6.168184 1.102753 3.525282 6.814603 7.428868 4.446753 2.488279 7.995347 6.319515 6.587363 7.496547 5.879742 7.257151 6.120411 1.788953 0.000000 5.362081 2.703613 6.933354 5.253512 7.780153 3.947807 4.477210 5.305288 4.660396 6.560495 5.527587 2.180455 6.732818 3.584458 7.183673 5.443802 4.935568 1.104283 2.838718 7.813976 7.223347 5.454790 3.095515 8.210966 5.516282 5.340808 6.476437 4.778093 6.043421 4.650234 1.791447 1.799104 0.000000 5.353571 3.400297 6.840489 4.342221 9.431131 4.838550 5.002517 6.102834 5.748858 7.494632 6.953382 2.164948 8.204332 4.520047 8.440490 6.427736 4.691389 2.878610 1.105247 9.591969 7.942983 7.000891 2.522581 9.501182 6.871300 6.579965 7.135180 3.876045 5.637048 4.660751 2.691084 3.863529 3.270615 0.000000 3.726531 2.608140 5.145007 2.566147 8.407934 4.358085 3.776696 4.717575 4.646955 6.059830 5.984202 2.170244 7.096144 3.720712 7.128384 5.265421 3.527673 3.516487 1.102498 8.784965 6.398742 6.260912 2.534184 8.149775 5.716993 5.666238 5.830897 2.588670 4.377892 3.894111 3.853179 4.342809 3.809144 1.799955 0.000000 4.226467 2.710758 5.681546 3.682375 8.667296 4.789803 3.404235 5.090129 4.988746 6.404236 6.277436 2.176746 7.382494 4.067881 7.436259 4.754278 3.134530 2.794480 1.103982 9.021517 6.760375 6.529567 3.104231 8.448891 5.269030 4.813090 5.507050 2.584284 4.176572 2.986840 3.121222 3.815743 2.608827 1.793410 1.793551 0.000000 6.994068 6.190264 7.712513 7.442542 2.134311 4.494156 7.949348 5.153027 4.221030 5.103334 2.869551 7.170513 2.772718 4.852976 4.086217 8.193712 9.291526 7.418903 8.486100 1.106094 6.104245 2.387488 6.920968 4.519633 7.317857 8.877495 8.802244 9.265241 9.933555 9.862332 8.309265 6.629266 7.788000 9.271745 8.475921 8.891378 0.000000 7.049311 6.030934 7.852359 7.726374 2.134367 4.647658 7.578989 5.165916 4.221932 5.128203 2.870803 7.036187 2.779577 4.849145 4.104525 7.645149 8.998941 6.973354 8.384374 1.106407 6.149894 2.395596 7.022387 4.544935 6.694469 8.147160 8.369622 9.132447 9.697393 9.404267 7.904854 6.134375 7.135922 9.199634 8.557408 8.601400 1.810642 0.000000 7.999105 7.460749 8.526134 8.719586 2.050305 6.016877 8.785339 6.085802 5.368776 5.705676 3.952431 8.545799 3.322816 6.211725 4.428119 8.740289 10.219572 8.645233 9.843821 1.099100 6.605629 3.691216 8.443109 4.497520 7.740004 9.349035 9.307085 10.361402 10.798266 10.738559 9.581630 7.832774 8.845600 10.687592 9.879977 10.106548 1.805464 1.805382 0.000000 0.3879413 0.2419560 0.1696733 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= 241 241 241 241 242 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 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 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 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 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= 13203 NPrTT= 66179 LenC2= 11653 LenP2D= 36174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.82D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1333.49541485388 -1333.30995039636 0.185464457517 -1333.84748864973 -0.537538253368 -1333.85994674702 -0.012458097288 -1334.08042297750 -0.220476230482 -1334.18299857232 -0.102575594816 -1334.18715105714 -0.004152484828 -1334.18922871207 -0.002077654929 -1334.18927676196 -0.000048049888 -1334.18928867257 -0.000011910609 -1334.18929097399 -0.000002301420 -1334.18917190877 0.000119065221 -1334.18917376818 -0.000001859408 -1334.18917294645 0.000000821729 -1334.18917417291 -0.000001226460 -1334.18917420690 -0.000000033996 -1334.18917421000 -0.000000003092 -1334.18917421042 -0.000000000421 -1334.18917421048 -0.000000000064 -1334.18917421054 -0.000000000062 -1334.18917421053 0.000000000009 -1334.18917421 21 1.331133442186e+03 -6.934077169313e+03 2.368411507647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09593553e+00 -1.18009699e+00 2.45004080e+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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.065787909 -0.015996430 0.099201893 0.022333315 0.006640508 0.022985362 0.062686644 0.105743781 -0.127063155 -0.156806487 -0.070787227 -0.010770385 0.029611698 0.007951373 0.006648628 -0.001233656 -0.008246562 -0.021841084 0.001916212 0.034030683 0.040557121 0.011927644 -0.014338396 0.004636221 0.014219808 -0.002302434 0.008794647 0.018588115 -0.002043593 0.000016510 -0.015740932 -0.002594356 -0.003652457 -0.033713391 -0.012296968 -0.006656672 -0.011077984 -0.008445743 -0.002535587 -0.017254206 0.004206594 -0.006527793 0.013449861 0.012863024 0.002837049 -0.005742331 0.000215413 -0.013149291 -0.011571031 0.000925270 -0.003829442 -0.010306951 -0.013389628 -0.008118368 0.009840933 0.004672343 0.007592384 0.008722162 -0.020599791 0.003024180 -0.000180127 0.006120429 -0.001141762 0.001462275 -0.004262564 0.000585240 0.000470898 0.005159937 -0.006951673 0.005342256 -0.001255285 0.001189259 -0.004041894 -0.004279688 -0.002021398 -0.000513062 0.006431074 0.001359139 0.007907948 -0.007317566 0.005869433 0.000170350 -0.000485603 -0.007900544 0.009166238 -0.004026243 0.005983314 -0.003098407 0.004545020 0.003503480 -0.005546174 -0.002916009 0.004786051 0.003066047 0.003114245 -0.003899392 0.003495905 -0.003715427 0.005277494 -0.004763028 -0.001287251 -0.002788517 -0.001429658 0.006523121 0.002328465 0.001870675 -0.006008341 0.003597003 -0.006632437 -0.001918541 -0.005327417 -0.008388263 -0.001561064 0.002103998 0.006003125 0.000931898 0.001298068 0.156806487 0.027242437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1334.28271156829 -1334.28276091436 -0.000049346067 -1334.28275252365 0.000008390708 -1334.28276146669 -0.000008943047 -1334.28276164685 -0.000000180152 -1334.28276174560 -0.000000098757 -1334.28276175421 -0.000000008602 -1334.28276175485 -0.000000000644 -1334.28276175494 -0.000000000090 -1334.28276175493 0.000000000011 -1334.28276175494 -0.000000000010 -1334.28276175 11 1.328811993756e+03 -6.797352623917e+03 2.302231206946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.287411 -18.816212 -18.806567 -18.762463 -18.761913 -18.756256 -14.040306 -10.037575 -9.993914 -9.966942 -9.966209 -9.963687 -9.960459 -9.937055 -9.934083 -9.933165 -9.929979 -9.925866 -9.891184 -9.885167 -7.878445 -5.898328 -5.896638 -5.895554 -1.012394 -0.993312 -0.964992 -0.932509 -0.870527 -0.839594 -0.813798 -0.735500 -0.719621 -0.714109 -0.666907 -0.655430 -0.636480 -0.626584 -0.608097 -0.567217 -0.562963 -0.545400 -0.511520 -0.494387 -0.473092 -0.463198 -0.450052 -0.445253 -0.431415 -0.418947 -0.416109 -0.414569 -0.411568 -0.408424 -0.395050 -0.391392 -0.387154 -0.377203 -0.374114 -0.363733 -0.361139 -0.357278 -0.352467 -0.346370 -0.345000 -0.336960 -0.320775 -0.313739 -0.305351 -0.302024 -0.290350 -0.261475 -0.259391 -0.251250 -0.243918 -0.236477 -0.234808 -0.225368 -0.223393 -0.204400 -0.101800 -0.092934 -0.067083 -0.024316 -0.011709 -0.002148 0.012482 0.026570 0.055297 0.072573 0.078629 0.086506 0.089107 0.094762 0.097106 0.105293 0.111755 0.126635 0.132376 0.136926 0.145976 0.151532 0.153212 0.154506 0.155051 0.162839 0.169244 0.171453 0.174570 0.178636 0.182603 0.187909 0.198980 0.203271 0.206286 0.214834 0.216196 0.219473 0.228940 0.245878 0.248489 0.255065 0.263731 0.272345 0.273336 0.276429 0.280131 0.285220 0.299757 0.306276 0.310751 0.314256 0.325355 0.332212 0.338155 0.339484 0.348894 0.360569 0.361659 0.366604 0.374815 0.381515 0.387297 0.393363 0.402503 0.412561 0.422255 0.430789 0.439420 0.450456 0.454693 0.478512 0.486662 0.494603 0.512464 0.516107 0.525896 0.541643 0.563758 0.567457 0.597524 0.607754 0.612719 0.628247 0.635137 0.655917 0.670502 0.691665 0.702815 0.712091 0.737067 0.752106 0.769435 0.776871 0.782588 0.797389 0.815960 0.824191 0.835524 0.842828 0.849834 0.867873 0.884487 0.917734 0.932146 0.943655 0.953042 0.961032 0.976180 0.984469 1.001028 1.009194 1.019052 1.030521 1.036346 1.051697 1.058315 1.075155 1.079475 1.087551 1.105294 1.111532 1.116716 1.124940 1.147829 1.155868 1.173458 1.181861 1.213999 1.230683 1.238806 1.249069 1.275891 1.311621 1.326598 1.369614 1.439557 1.459565 1.603183 1.681092 1.755168 1.793133 5.107083 5.152590 5.196835 7.427566 22.255607 22.483197 22.496251 22.498892 22.516758 22.553590 22.579033 22.592841 22.624195 22.641920 22.671263 22.686855 22.769100 31.456188 41.433015 41.464954 41.515712 41.539152 41.563473 191.670922 121.098096 29.116297 29.114861 29.117116 29.118785 29.118892 22.049191 15.955206 15.956366 15.953345 15.958195 15.960751 15.953476 15.953943 15.952681 15.954119 15.956952 15.956901 15.956185 15.955703 18.407313 17.469457 17.475182 17.477070 2.478047 2.543484 2.564812 2.798796 2.838459 1.905609 1.584017 1.618250 1.803401 1.598287 1.858653 1.467463 2.145364 1.375361 1.742434 1.585655 1.642256 1.786099 1.666627 1.529257 1.614004 1.415360 1.552425 1.925294 1.188268 1.360214 1.415868 1.303597 1.179519 1.928466 1.374472 1.610523 1.868574 1.793764 1.270197 1.231628 1.454380 1.374485 1.243552 1.237500 1.380220 1.203560 1.665323 1.274752 1.689581 1.929689 1.783554 2.196561 1.417365 2.056876 2.174648 2.301575 2.306923 2.339317 1.920001 1.905540 1.917533 3.063106 1.799615 2.658512 2.304333 2.795526 2.782702 1.989492 2.337973 1.318760 1.228861 1.712094 1.592799 1.348028 1.262561 1.365022 1.119104 1.276868 1.313382 1.422813 1.251059 1.175595 1.509602 1.406353 1.299671 1.287684 1.179654 1.428578 1.449478 1.169947 1.275501 1.692844 1.448233 1.332071 1.693686 1.434806 1.139624 1.552493 1.734992 1.311284 1.477785 1.456039 1.588207 1.505013 1.870619 1.471778 1.419592 1.547726 2.008408 1.676095 1.687172 1.261907 1.675257 1.515510 1.527287 2.254262 1.757140 1.877687 1.815469 1.905989 2.315667 1.918977 1.846262 2.298079 2.298195 2.041482 2.077043 1.924373 2.101268 2.179113 2.286610 2.242906 2.155213 1.907080 2.118674 2.207805 1.922441 2.399665 2.460525 2.763924 2.901559 2.435302 2.304729 2.308061 2.227449 2.451030 2.298816 2.527857 2.609971 2.691363 2.424867 2.617215 2.691627 2.483781 2.675627 2.769516 2.792824 2.582749 2.641805 2.534831 2.771386 2.791305 2.800098 2.914695 2.892485 2.902106 2.889868 2.946556 2.833442 2.922812 2.922268 2.951805 3.068875 2.834009 2.560168 2.742876 2.837298 2.740753 2.736759 2.869594 2.773833 2.729526 2.670422 2.672787 2.800195 2.986821 3.070858 2.874430 2.805404 2.839537 3.075452 2.726029 2.835766 2.903820 2.988309 3.880154 3.888766 3.807313 4.717509 5.078727 5.383476 5.396141 13.880504 13.864762 13.815635 29.756475 57.408678 57.413807 57.391782 57.407970 57.389658 57.402078 57.397810 57.400125 57.377337 57.394083 57.402548 57.397037 57.385904 80.072329 105.855095 105.851846 105.848610 105.842107 105.839844 495.430830 1.328811993756D+03 PT26555S 2017-05-18T05:28:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1.119696 -0.237350 -0.537899 -0.554209 -0.226780 -0.201526 -0.312921 -0.349181 0.402614 -0.134660 -0.555553 0.049958 0.386820 0.138802 -0.399407 -0.600381 -0.636849 -0.731986 -0.716521 -0.568766 0.278013 0.275817 0.248035 0.267664 0.275149 0.241415 0.226946 0.276400 0.219091 0.256449 0.219344 0.286113 0.207620 0.219150 0.228235 0.218261 0.234758 0.229382 0.258259 0.00000 -18.75626 -14.04031 -10.03758 -9.99391 -9.96694 -9.96621 -9.96369 -9.96046 -9.93706 -9.93408 -9.93316 -9.92998 -9.92587 -9.89118 -9.88517 -7.87844 -5.89833 -5.89664 -5.89555 -1.01239 -0.99331 -0.96499 -0.93251 -0.87053 -0.83959 -0.81380 -0.73550 -0.71962 -0.71411 -0.66691 -0.65543 -0.63648 -0.62658 -0.60810 -0.56722 -0.56296 -0.54540 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74108 1.22729 0.97884 1.00415 1.14394 0.61358 1.79624 1.79655 1.79682 0.20882 0.20938 0.20992 0.69356 0.69158 0.68756 0.35456 0.45168 0.47002 1.13242 0.85921 0.95213 0.91337 0.99391 1.20686 1.21098 0.17987 0.38276 0.42007 1.13285 0.85892 0.97749 1.01300 1.05710 0.99591 1.21020 0.40609 0.38965 0.49990 1.13286 0.85890 0.97872 1.02472 0.99605 1.24384 1.02198 0.37687 0.50510 0.39543 1.13233 0.85935 0.94624 0.90159 1.15218 0.98114 1.29614 0.36101 0.15709 0.46933 1.13253 0.85916 0.97345 0.86538 1.29649 1.03891 1.04088 0.44219 0.26156 0.35394 1.15998 0.83023 0.87614 0.85687 0.90725 1.13746 0.78996 0.12134 0.37540 0.17884 1.17443 0.81373 0.73730 0.67361 0.86914 0.83901 0.85188 0.04919 -0.03767 0.26067 1.17435 0.81376 0.75174 0.50769 0.90440 0.90517 0.79014 -0.04040 -0.29376 0.19723 1.17439 0.81402 0.75656 0.53586 0.89733 0.97719 0.74148 -0.10527 0.16610 0.22589 1.17430 0.81394 0.74605 0.58505 0.89950 0.94922 0.78921 0.08280 0.18752 0.25638 1.17453 0.81405 0.75340 0.53863 0.65532 0.90715 0.95313 0.01559 0.03347 0.10573 1.17447 0.81398 0.77892 0.30092 0.86406 0.86979 0.79737 -0.02699 -0.12040 0.19278 1.17455 0.81377 0.79924 0.24576 0.87851 0.82332 0.76167 0.05551 0.11321 0.14377 1.17436 0.81406 0.75194 0.56091 0.95179 0.89657 0.77462 0.17099 0.03754 0.23304 1.17427 0.81435 0.73489 0.69590 0.87059 0.95302 0.85977 0.13961 0.22115 0.14680 1.17427 0.81434 0.73375 0.70239 0.84815 0.87162 0.96452 0.12666 0.15459 0.22128 1.17423 0.81433 0.72713 0.68478 0.92354 0.90506 0.89001 0.21214 0.19141 0.16522 1.17421 0.81430 0.72457 0.71109 0.90403 0.88266 0.93799 0.17496 0.13842 0.23413 1.17435 0.81431 0.74930 0.69352 0.97413 0.69655 0.96412 0.21963 0.06721 0.18450 0.50213 0.18512 0.50741 0.19936 0.51321 0.25190 0.50928 0.22312 0.51215 0.23486 0.50636 0.25476 0.50501 0.25074 0.50713 0.21783 0.50823 0.26341 0.50702 0.25407 0.50765 0.27793 0.50912 0.24049 0.50801 0.26801 0.50801 0.28840 0.50522 0.22642 0.51050 0.27151 0.51083 0.25418 0.51124 0.25963 0.51228 0.23641 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 O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.924414 -0.251595 -0.541122 -0.534460 -0.256391 -0.264495 -0.233461 -0.231298 0.289673 -0.183534 -0.483990 0.048993 0.355097 0.190687 -0.365838 -0.610346 -0.611573 -0.687856 -0.696357 -0.537613 0.312752 0.293228 0.234892 0.267599 0.252989 0.238877 0.244251 0.275039 0.228358 0.238910 0.214421 0.250388 0.223988 0.203591 0.268361 0.217994 0.234985 0.229129 0.251313 0.00000 1.27358230e-01 -1.26217043e+00 1.70050872e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3237 -3.2081 4.3223 5.3925 -111.2557 -123.6553 -126.8384 -11.4915 -4.5900 10.5956 9.3274 -3.0722 -6.2552 -11.4915 -4.5900 10.5956 -68.3238 -76.7327 -22.7389 24.4607 -27.2007 -12.2303 -13.0790 15.3945 20.8631 5.9592 -4128.3113 -3329.8727 -782.7566 448.6832 186.2476 80.5379 -216.6539 181.1393 -266.8933 -1106.0316 -872.7419 -697.3835 -56.0290 -5.0029 134.3902 0 -1334.2827618 3.008E-9 3.835E-5 6.9347148,-2.2841051,-4.6506097,-8.5436326,-3.4125355,7.8775487 C01 [X(C13H19N1O5S1)] 0.1273582 -1.2621704 1.7005087 @ -0.000085552 0.000200755 -0.000013297 -0.000005978 -0.000027073 0.000006407 -0.000011271 -0.000040634 -0.000021301 0.000019212 0.000013791 0.000034986 0.000012901 -0.000041159 -0.000011226 -0.000036408 -0.000085804 -0.000051227 -0.000064312 0.000042101 -0.000065597 0.000159813 -0.000139711 0.000001072 -0.000100005 0.000022249 -0.000002576 -0.000021532 0.000009207 -0.000003068 0.000053425 -0.000030209 0.000005956 -0.000012279 -0.000001639 0.000018872 -0.000029789 0.000022809 0.000001351 0.000085598 0.000111180 0.000059653 0.000015236 -0.000011122 -0.000002644 -0.000018872 -0.000052435 0.000003466 -0.000001725 -0.000004698 0.000041896 0.000021941 0.000011229 -0.000008323 0.000003849 -0.000002117 0.000013505 0.000020007 0.000034422 0.000003233 0.000001795 0.000000042 -0.000001687 -0.000002763 0.000007538 0.000000184 -0.000005661 -0.000003618 0.000001531 0.000000904 0.000001230 -0.000005740 0.000007760 -0.000011839 -0.000001833 0.000007989 0.000013843 0.000002392 0.000008804 0.000006987 0.000008694 0.000001641 -0.000017224 -0.000002901 -0.000007450 -0.000014127 -0.000007923 0.000009212 -0.000021301 0.000015296 -0.000005459 -0.000002160 0.000001574 0.000002444 0.000001326 0.000001267 -0.000002419 -0.000005951 0.000002359 -0.000011894 0.000005366 -0.000009968 -0.000002937 0.000011948 0.000006276 0.000002106 0.000009727 -0.000007575 -0.000003669 -0.000003134 -0.000006980 -0.000004628 -0.000006254 -0.000003581 -0.000000033 -0.000003541 -0.000002523 282.2077999999998 AuxInfo=1/0/N:18,19,16,17,20,15,10,11,12,13,9,8,14,7,6,3,4,5,2,1/E:(1,2)(3,4)(16,17)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:39SOO1O1OO1NC3C3C3C3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s8;s9;s2;s5s11;s2s6s9;s10s13;s7;s7;s12;s12;s5;s10;s11;s12;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000052933 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H19NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2077999999998 0 1 AuxInfo=1/0/N:18,19,16,17,20,15,10,11,12,13,9,8,14,7,6,3,4,5,2,1/E:(1,2)(3,4)(16,17)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:39SOO1O1OO1NC3C3C3C3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s8;s9;s2;s5s11;s2s6s9;s10s13;s7;s7;s12;s12;s5;s10;s11;s12;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22541.inp" -scrdir="/scratch/" chk=000052933-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 000052933 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000195 0.000044 0.107934 0.027669 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.647814e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1832.0266339771 246 568 246 80 80 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 0 282.2077999999998 AuxInfo=1/0/N:18,19,16,17,20,15,10,11,12,13,9,8,14,7,6,3,4,5,2,1/E:(1,2)(3,4)(16,17)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:39SOO1O1OO1NC3C3C3C3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s8;s9;s2;s5s11;s2s6s9;s10s13;s7;s7;s12;s12;s5;s10;s11;s12;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.119127 0.000000 1.642197 4.750818 0.000000 1.623652 2.912610 2.793705 0.000000 6.096593 6.073612 6.511177 6.970478 0.000000 4.708567 2.328553 6.159700 4.444991 5.117701 0.000000 1.943043 3.201647 2.911998 2.897476 6.953711 5.302550 0.000000 1.918808 2.974774 2.818711 2.964485 4.200648 3.726643 3.040684 0.000000 2.989025 2.403320 4.168210 3.520041 3.769142 2.427545 3.828241 1.415182 0.000000 2.767987 4.367470 2.867354 4.044930 3.671699 4.872075 3.864063 1.411965 2.466517 0.000000 4.263680 3.623034 5.193580 4.870320 2.482393 2.806455 5.083223 2.426655 1.420132 2.813548 0.000000 4.352065 1.517824 5.986885 3.708622 7.360603 2.787260 4.225865 4.470199 3.809832 5.872693 4.890224 0.000000 4.713902 4.831520 5.229208 5.604426 1.392464 4.209828 5.613082 2.810624 2.468351 2.436599 1.413174 6.198053 0.000000 3.517812 1.371185 5.005476 3.464864 4.936201 1.259685 4.066558 2.630680 1.507537 3.902282 2.455379 2.461047 3.785743 0.000000 4.114777 5.132568 4.232116 5.264428 2.378403 5.072351 5.099481 2.439669 2.856070 1.402863 2.450722 6.613754 1.417783 4.356336 0.000000 2.778859 4.385822 3.076934 4.133436 6.856392 6.260708 1.489613 3.446904 4.421109 3.760410 5.425163 5.533989 5.624385 5.017046 4.890883 0.000000 2.769298 3.983471 3.485049 3.120660 8.387510 6.245343 1.492053 4.329367 5.092830 5.171519 6.429771 4.597474 7.025453 5.079643 6.480079 2.479716 0.000000 5.465459 2.474977 7.096332 5.103318 7.677700 3.270772 4.949786 5.327396 4.503791 6.653426 5.335529 1.534565 6.653957 3.184637 7.226745 6.057800 5.404824 0.000000 4.293358 2.423960 5.816970 3.418958 8.484911 4.189040 3.959431 5.031444 4.760730 6.414265 6.024222 1.527831 7.221215 3.650288 7.388088 5.394122 3.816970 2.575698 0.000000 7.018340 6.366460 7.660173 7.687393 1.470347 4.944588 7.801421 5.109462 4.302867 4.888146 2.882786 7.453724 2.452783 5.112634 3.728137 7.858137 9.216189 7.595180 8.746172 0.000000 2.768402 5.049938 2.241596 4.171852 4.556133 5.829115 3.865809 2.163671 3.444425 1.095375 3.907504 6.529132 3.438355 4.788108 2.180176 3.550610 5.022895 7.387870 6.854556 5.863644 0.000000 5.126990 3.849472 6.189353 5.516509 2.793366 2.398633 5.844962 3.400783 2.144946 3.906003 1.093472 4.868183 2.200388 2.552884 3.456496 6.292794 7.139809 5.129322 6.180415 2.597293 4.999075 0.000000 4.822145 2.114346 6.418081 3.954497 7.390460 2.440571 5.066317 4.803135 3.990560 6.189427 4.939027 1.105725 6.298012 2.539566 6.832349 6.390652 5.444479 2.180058 2.188906 7.360952 6.902391 4.776976 0.000000 4.941981 6.210915 4.751607 6.164396 2.571092 6.130699 5.901026 3.439204 3.949357 2.181059 3.435672 7.699715 2.172112 5.448181 1.093428 5.485229 7.256461 8.294328 8.438827 4.038319 2.536099 4.358241 7.923150 0.000000 2.928328 4.337906 3.238515 4.434012 5.870104 5.891512 2.132906 2.931310 3.859871 3.028096 4.653391 5.647698 4.706650 4.687733 3.982200 1.102968 3.429861 6.086997 5.798725 6.900351 2.964509 5.551205 6.438329 4.547747 0.000000 3.764238 4.847973 4.148927 4.964729 7.557678 6.805545 2.092036 4.376421 5.171125 4.735662 6.132431 5.824603 6.385536 5.604518 5.754085 1.105624 2.735439 6.118023 5.621863 8.480654 4.585925 6.911555 6.787707 6.329447 1.785164 0.000000 3.017494 5.237897 2.716211 4.392404 7.343681 7.085934 2.188646 3.935039 5.113051 3.991750 6.096360 6.391061 6.130931 5.828700 5.185068 1.110142 2.755846 7.047494 6.117533 8.469536 3.473068 7.044537 7.190628 5.629339 1.807624 1.804624 0.000000 2.786762 3.654807 3.715053 2.523394 8.581886 5.882411 2.123233 4.438725 5.052962 5.453934 6.456916 4.042328 7.196434 4.811224 6.764794 3.408589 1.101818 5.052209 3.062518 9.320049 5.397264 7.084570 4.775732 7.616371 4.229846 3.764388 3.697341 0.000000 3.116196 4.963978 3.285468 3.575595 8.881967 7.155172 2.191289 4.824089 5.794071 5.439019 7.095845 5.641379 7.530031 5.962353 6.799095 2.684665 1.110909 6.508130 4.809080 9.832612 5.064880 7.897668 6.427339 7.458207 3.717787 2.995966 2.493243 1.804961 0.000000 3.744020 4.347252 4.519144 4.067675 8.979596 6.665057 2.099410 5.091397 5.703941 5.958556 7.000235 4.751170 7.652130 5.550723 7.192656 2.837486 1.105516 5.286532 3.907388 9.735432 5.873116 7.631143 5.715248 7.976240 3.807478 2.644724 3.263340 1.791754 1.805892 0.000000 6.368680 3.440786 7.999075 5.826653 8.708121 4.082009 5.815497 6.368879 5.549090 7.718221 6.367425 2.171827 7.711930 4.163715 8.309429 6.977233 6.063175 1.105530 2.830201 8.544133 8.430956 6.087242 2.558993 9.382566 7.093882 6.971348 7.943872 5.611997 7.159836 5.851289 0.000000 5.837636 2.757057 7.451914 5.594627 7.064556 2.756163 5.492295 5.328180 4.278936 6.577296 4.840248 2.187486 6.180626 2.977984 6.941649 6.476366 6.168184 1.102753 3.525283 6.814603 7.428868 4.446753 2.488279 7.995348 6.319515 6.587364 7.496546 5.879742 7.257151 6.120410 1.788952 0.000000 5.362081 2.703614 6.933354 5.253513 7.780153 3.947807 4.477210 5.305288 4.660396 6.560495 5.527586 2.180455 6.732818 3.584458 7.183673 5.443802 4.935569 1.104283 2.838718 7.813976 7.223347 5.454790 3.095515 8.210966 5.516282 5.340808 6.476437 4.778093 6.043421 4.650233 1.791447 1.799103 0.000000 5.353571 3.400297 6.840489 4.342221 9.431131 4.838550 5.002517 6.102834 5.748859 7.494633 6.953381 2.164948 8.204332 4.520047 8.440490 6.427736 4.691389 2.878610 1.105247 9.591969 7.942982 7.000890 2.522581 9.501182 6.871299 6.579964 7.135180 3.876044 5.637047 4.660751 2.691084 3.863529 3.270615 0.000000 3.726532 2.608139 5.145007 2.566147 8.407934 4.358085 3.776696 4.717575 4.646955 6.059830 5.984202 2.170245 7.096144 3.720712 7.128384 5.265421 3.527673 3.516487 1.102498 8.784965 6.398742 6.260912 2.534185 8.149776 5.716993 5.666238 5.830896 2.588670 4.377891 3.894111 3.853179 4.342810 3.809144 1.799956 0.000000 4.226468 2.710757 5.681546 3.682376 8.667296 4.789803 3.404235 5.090130 4.988746 6.404237 6.277435 2.176746 7.382494 4.067881 7.436259 4.754279 3.134531 2.794480 1.103982 9.021517 6.760375 6.529567 3.104231 8.448891 5.269030 4.813090 5.507049 2.584284 4.176572 2.986840 3.121222 3.815743 2.608827 1.793410 1.793551 0.000000 6.994068 6.190264 7.712512 7.442542 2.134312 4.494156 7.949349 5.153026 4.221029 5.103334 2.869552 7.170512 2.772717 4.852975 4.086217 8.193713 9.291526 7.418903 8.486100 1.106094 6.104245 2.387488 6.920968 4.519633 7.317857 8.877495 8.802244 9.265240 9.933554 9.862332 8.309264 6.629266 7.787999 9.271745 8.475920 8.891378 0.000000 7.049311 6.030934 7.852359 7.726373 2.134368 4.647658 7.578989 5.165916 4.221931 5.128203 2.870803 7.036186 2.779577 4.849144 4.104526 7.645149 8.998941 6.973354 8.384374 1.106407 6.149894 2.395596 7.022386 4.544935 6.694469 8.147160 8.369622 9.132447 9.697393 9.404267 7.904853 6.134375 7.135922 9.199634 8.557408 8.601399 1.810642 0.000000 7.999105 7.460749 8.526134 8.719586 2.050305 6.016877 8.785340 6.085802 5.368776 5.705677 3.952431 8.545798 3.322816 6.211724 4.428119 8.740290 10.219572 8.645233 9.843821 1.099100 6.605629 3.691216 8.443109 4.497519 7.740004 9.349035 9.307085 10.361401 10.798265 10.738559 9.581630 7.832774 8.845600 10.687592 9.879976 10.106548 1.805464 1.805382 0.000000 C13H19NO5S 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 0 282.2077999999998 AuxInfo=1/0/N:18,19,16,17,20,15,10,11,12,13,9,8,14,7,6,3,4,5,2,1/E:(1,2)(3,4)(16,17)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:39SOO1O1OO1NC3C3C3C3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s8;s9;s2;s5s11;s2s6s9;s10s13;s7;s7;s12;s12;s5;s10;s11;s12;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3879413 0.2419560 0.1696733 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= 13203 NPrTT= 66179 LenC2= 11653 LenP2D= 36174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.82D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1333.55262090167 -1332.83506513044 0.717555771221 -1333.37591399675 -0.540848866309 -1332.82840250077 0.547511495987 -1334.10128520423 -1.272882703461 -1334.03245961933 0.068825584902 -1334.24968032168 -0.217220702356 -1334.27766718323 -0.027986861544 -1334.28132497396 -0.003657790733 -1334.28259846062 -0.001273486660 -1334.28271349113 -0.000115030512 -1334.28274297009 -0.000029478960 -1334.28274733580 -0.000004365705 -1334.28273992855 0.000007407250 -1334.28274098822 -0.000001059670 -1334.28274017347 0.000000814749 -1334.28274116275 -0.000000989280 -1334.28274126117 -0.000000098423 -1334.28274126484 -0.000000003664 -1334.28274126538 -0.000000000543 -1334.28274126560 -0.000000000223 -1334.28274126556 0.000000000046 -1334.28274126557 -0.000000000012 -1334.28274127 23 1.328811954958e+03 -6.797352272030e+03 2.302230941829e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 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= 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= 402652544 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= 790000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 4.89D+02 9.25D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 3.23D+02 3.52D+00. 117 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 7.71D-01 9.20D-02. 117 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 3.76D-04 2.31D-03. 79 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 7.06D-08 1.98D-05. 10 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 7.10D-12 1.85D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.72D-15 5.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 560 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.268 -2.527 203.565 0.712 -5.057 134.199 457.825 8.265 432.065 -6.634 -16.288 281.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4860.500S 2017-05-18T05:49:01.000+02:00 -88.28741 -18.81622 -18.80657 -18.76246 -18.76190 -18.75626 -14.04031 -10.03758 -9.99392 -9.96695 -9.96621 -9.96368 -9.96046 -9.93706 -9.93409 -9.93317 -9.92997 -9.92587 -9.89119 -9.88516 -7.87845 -5.89833 -5.89664 -5.89556 -1.01239 -0.99331 -0.96499 -0.93251 -0.87053 -0.83959 -0.81380 -0.73550 -0.71962 -0.71411 -0.66691 -0.65543 -0.63648 -0.62658 -0.60810 -0.56722 -0.56296 -0.54540 -0.51152 -0.49439 -0.47309 -0.46320 -0.45005 -0.44526 -0.43142 -0.41895 -0.41611 -0.41457 -0.41156 -0.40843 -0.39505 -0.39140 -0.38715 -0.37720 -0.37412 -0.36373 -0.36114 -0.35728 -0.35247 -0.34637 -0.34500 -0.33696 -0.32078 -0.31374 -0.30535 -0.30203 -0.29035 -0.26148 -0.25939 -0.25125 -0.24392 -0.23647 -0.23481 -0.22537 -0.22340 -0.20440 -0.10180 -0.09294 -0.06709 -0.02432 -0.01172 -0.00215 0.01249 0.02657 0.05529 0.07258 0.07863 0.08649 0.08911 0.09476 0.09711 0.10529 0.11176 0.12663 0.13237 0.13693 0.14599 0.15153 0.15320 0.15451 0.15505 0.16284 0.16925 0.17146 0.17457 0.17864 0.18260 0.18791 0.19898 0.20328 0.20628 0.21483 0.21618 0.21946 0.22895 0.24588 0.24849 0.25508 0.26370 0.27232 0.27333 0.27641 0.28011 0.28517 0.29976 0.30627 0.31079 0.31424 0.32535 0.33222 0.33816 0.33948 0.34886 0.36055 0.36164 0.36659 0.37476 0.38150 0.38725 0.39336 0.40249 0.41256 0.42224 0.43077 0.43943 0.45047 0.45467 0.47852 0.48670 0.49456 0.51243 0.51614 0.52585 0.54164 0.56378 0.56749 0.59752 0.60776 0.61273 0.62825 0.63517 0.65588 0.67055 0.69166 0.70282 0.71209 0.73708 0.75208 0.76942 0.77684 0.78256 0.79739 0.81596 0.82418 0.83552 0.84281 0.84983 0.86786 0.88447 0.91770 0.93214 0.94362 0.95305 0.96103 0.97617 0.98446 1.00102 1.00917 1.01903 1.03050 1.03633 1.05170 1.05834 1.07513 1.07948 1.08753 1.10527 1.11154 1.11671 1.12493 1.14787 1.15589 1.17350 1.18183 1.21400 1.23066 1.23878 1.24908 1.27590 1.31160 1.32658 1.36961 1.43954 1.45957 1.60318 1.68109 1.75518 1.79312 5.10708 5.15261 5.19684 7.42757 22.25560 22.48320 22.49625 22.49888 22.51676 22.55358 22.57903 22.59284 22.62419 22.64193 22.67126 22.68685 22.76909 31.45618 41.43302 41.46495 41.51571 41.53915 41.56347 191.67092 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 O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.924546 -0.251557 -0.541048 -0.534493 -0.256371 -0.264467 -0.233546 -0.231371 0.289712 -0.183642 -0.484139 0.049001 0.355056 0.190488 -0.365714 -0.610232 -0.611473 -0.687783 -0.696335 -0.537662 0.312808 0.293321 0.234891 0.267576 0.253020 0.238836 0.244221 0.275008 0.228339 0.238879 0.214405 0.250377 0.223971 0.203584 0.268346 0.217981 0.235003 0.229140 0.251322 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 S O O O O O N C C C C C C C C C C C C C 0.924546 -0.251557 -0.541048 -0.534493 -0.256371 -0.264467 -0.233546 -0.231371 0.289712 0.129166 -0.190818 0.283892 0.355056 0.190488 -0.098138 0.125846 0.130753 0.000971 -0.006425 0.177803 0.00000 -5.40189854e-01 7.17375993e-01 1.92197620e+00 2.65267508e+02 -2.52653309e+00 2.03565415e+02 7.11627915e-01 -5.05729704e+00 1.34199441e+02 -6.8735 0.0009 0.0013 0.0015 4.4868 5.8984 19.9697 30.6114 42.9894 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 19.5150 30.5256 42.9734 55.4106 66.8365 85.9883 92.8617 99.3753 141.9092 149.3215 159.6032 167.5093 184.9230 194.4107 201.9394 211.1752 224.8942 230.9415 239.8426 254.6226 255.7671 274.0385 287.1867 322.2723 332.9211 363.5015 391.0776 394.1886 398.5802 427.9983 440.6976 451.8561 462.5100 496.9631 514.3766 568.6783 609.4780 648.4292 694.4025 741.0800 752.1785 779.7333 797.8028 840.2666 852.1741 877.9143 905.2368 911.8030 924.5449 933.7878 942.4190 982.8832 987.2169 993.2175 998.5473 1070.5431 1095.8863 1104.6858 1111.7869 1112.8801 1135.4010 1139.8293 1158.1672 1158.9814 1186.9816 1196.9852 1213.8710 1247.6914 1276.0572 1326.5621 1331.2744 1377.7087 1385.0970 1392.8677 1395.0267 1403.0940 1417.8841 1439.2008 1443.1936 1453.0844 1460.6605 1462.5253 1462.8871 1466.0194 1469.4324 1473.8029 1475.3849 1482.1614 1498.0254 1573.5229 1589.8018 1599.4890 2943.3681 2949.4301 2972.8617 2989.4843 2992.9129 3031.0436 3046.2726 3050.5748 3066.3450 3084.2758 3090.7583 3092.3846 3103.3873 3104.5048 3108.5697 3136.5940 3145.2318 3169.8567 3176.8009 4.3691 3.4844 3.3311 3.8712 4.0509 4.4097 3.7130 4.5395 5.2000 4.4554 3.7204 3.2994 2.4658 1.1362 1.8912 1.4168 2.4585 2.3203 1.8119 1.5999 1.6973 3.3972 3.6103 5.1335 5.9001 3.8105 3.5649 4.1277 3.2163 4.4561 3.4325 4.8874 3.8152 4.9967 6.1372 4.9850 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