Gaussian 09 GINC-KIMIK2020 CBGUSER 000170661 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 320.2574999999998 0 1 AuxInfo=1/0/N:20,21,18,19,13,14,11,12,15,16,17,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17,18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,14.1,15.1,16.1,17.1,18.1,19.1/rA:39SSO1O1O1O1O1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;;;s1;s2;s11;s12;s9s10;s7s9s13;s8s10s14;s1;s2;s18;s19;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s9;s10;s18;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2909.inp" -scrdir="/scratch/" chk=000170661.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000170661 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 16 16 16 16 16 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 2 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 18 18 19 19 20 20 21 21 3 4 11 18 5 6 12 19 16 17 15 16 32 15 17 33 13 22 23 14 24 25 16 26 27 17 28 29 30 31 20 34 21 35 36 37 38 39 1.4533 1.4532 1.7656 1.7307 1.4531 1.4532 1.7658 1.7306 1.2291 1.2292 1.4484 1.3846 1.0157 1.4484 1.3848 1.0157 1.52 1.0956 1.0956 1.52 1.0958 1.0954 1.5157 1.0963 1.0964 1.5157 1.0965 1.0964 1.0941 1.094 1.3343 1.0832 1.3342 1.0832 1.0848 1.0847 1.0849 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 11 5 5 5 6 6 12 15 15 16 15 15 17 1 1 1 13 13 22 2 2 2 14 14 24 11 11 11 16 16 26 12 12 12 17 17 28 9 9 9 10 10 30 7 7 9 8 8 10 1 1 20 2 2 21 18 18 36 19 19 38 1 1 1 1 1 1 2 2 2 2 2 2 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 11 18 11 18 18 6 12 19 12 19 19 16 32 32 17 33 33 13 22 23 22 23 23 14 24 25 24 25 25 16 26 27 26 27 27 17 28 29 28 29 29 10 30 31 30 31 31 9 13 13 10 14 14 20 34 34 21 35 35 36 37 37 38 39 39 120.2857 107.5711 108.7004 107.5706 108.7049 102.5729 120.2889 107.57 108.7051 107.5641 108.7038 102.5732 122.6461 117.9301 119.4002 122.6271 117.9444 119.4048 112.2812 107.6571 107.4707 110.3599 110.514 108.4132 112.2842 107.4702 107.6766 110.1442 110.7085 108.4117 112.26 110.271 110.2798 108.3304 108.147 107.3971 112.2615 110.3294 110.2235 108.1645 108.3164 107.3895 112.1228 107.737 109.9207 109.8811 107.742 109.4197 125.3947 121.6914 112.9106 125.3891 121.6906 112.9166 117.6289 120.6473 121.7237 117.6218 120.6505 121.7276 120.0589 122.4026 117.5385 120.0531 122.4053 117.5416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3 3 3 4 4 4 18 18 18 3 3 4 4 11 11 5 5 5 6 6 6 19 19 19 5 5 6 6 12 12 16 16 16 32 32 32 15 15 32 32 17 17 17 33 33 33 15 15 33 33 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 11 11 26 26 27 27 12 12 28 28 29 29 1 1 34 34 2 2 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 19 19 19 19 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 15 15 15 15 15 15 16 16 16 16 15 15 15 15 15 15 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 13 22 23 13 22 23 13 22 23 20 34 20 34 20 34 14 24 25 14 24 25 14 24 25 21 35 21 35 21 35 10 30 31 10 30 31 7 13 7 13 9 30 31 9 30 31 8 14 8 14 16 26 27 16 26 27 16 26 27 17 28 29 17 28 29 17 28 29 7 9 7 9 7 9 8 10 8 10 8 10 36 37 36 37 38 39 38 39 66.1214 -172.2098 -55.6136 -64.81 56.8588 173.4551 -179.3467 -57.6779 58.9183 -66.2886 113.6965 66.2988 -113.7161 -179.9943 -0.0092 61.8581 -59.4176 -176.0218 -69.0719 169.6524 53.0481 176.3949 55.1193 -61.485 -66.2971 113.7776 66.2972 -113.6281 179.9964 0.0711 89.7872 -149.1858 -30.0283 -88.4355 32.5915 151.749 0.0123 -179.329 178.2099 -1.1314 89.2215 -30.5609 -149.6989 -88.9941 151.2235 32.0856 0.0013 -179.3125 178.1918 -1.122 -178.3364 60.7709 -57.6712 61.5513 -59.3413 -177.7834 -58.3548 -179.2475 62.3105 -179.5898 -58.8666 59.5674 -59.8602 60.863 179.297 60.0296 -179.2472 -60.8132 0.6362 -179.9948 122.6403 -57.9908 -121.2527 58.1162 0.6568 179.9994 -121.3076 58.035 122.5924 -58.065 179.9952 -0.0121 0.0103 -179.997 -179.9661 0.0426 -0.0416 179.967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 234 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= 14535 NPrTT= 72124 LenC2= 10389 LenP2D= 31351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.73D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 97 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00264 0.00342 0.00436 0.00546 0.00638 0.00716 0.00876 0.01287 0.01555 0.01971 0.02187 0.02208 0.02755 0.03046 0.03135 0.03218 0.03317 0.03572 0.03793 0.04138 0.04438 0.04748 0.04853 0.05178 0.05482 0.05801 0.05993 0.06498 0.06904 0.07461 0.07760 0.07876 0.08451 0.08606 0.08971 0.09197 0.09531 0.09742 0.09868 0.10081 0.12214 0.12323 0.13047 0.13459 0.13639 0.13958 0.14380 0.14653 0.15326 0.15432 0.15734 0.16003 0.16137 0.16360 0.17395 0.17792 0.19410 0.20835 0.21305 0.21560 0.23124 0.23654 0.24569 0.25104 0.25425 0.26598 0.27068 0.28201 0.29374 0.29972 0.30353 0.30844 0.31568 0.32322 0.33073 0.33952 0.34064 0.34121 0.34175 0.34249 0.34278 0.34352 0.34537 0.34758 0.35200 0.35239 0.35433 0.35495 0.35867 0.36696 0.37730 0.38283 0.39910 0.40290 0.44478 0.45111 0.45862 0.48270 0.53174 0.58576 0.62267 0.64397 0.80303 0.85018 0.88893 0.91101 0.94446 1.05806 2.36325 3.16378 RFO step: Lambda=-1.70138249D-06. 1 2 3 0.00144669 0.00000178 0.00000000 0.00000082 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.13204 3.09291 3.68229 3.58019 3.13308 3.09714 3.71736 3.59649 2.41316 2.40553 2.77775 2.60375 1.97411 2.79005 2.59915 1.93595 2.90605 2.08144 2.08596 2.87195 2.07871 2.08087 2.90027 2.08528 2.09397 2.90443 2.09117 2.09520 2.07684 2.08041 2.53701 2.06941 2.53714 2.06572 2.07085 2.07557 2.07093 2.07458 2.06079 1.87881 1.90700 1.88754 1.89888 1.81498 2.08158 1.88909 1.84984 1.84367 1.87643 1.92110 2.05911 2.07830 2.08870 2.09866 2.01101 2.10246 1.92605 1.77324 1.80362 1.96636 2.02332 1.94692 1.93122 1.79626 1.76446 1.97898 1.99910 1.96961 1.98274 1.88403 1.92435 1.85344 1.94918 1.86362 1.93102 1.92994 1.89139 1.91698 1.92107 1.87242 1.93282 1.89895 1.91137 1.89545 1.88841 1.93702 2.13018 2.11717 2.03533 2.14140 2.11238 2.02912 2.04169 1.92915 2.31216 2.03172 1.94337 2.30574 2.10151 2.11147 2.07021 2.09217 2.11847 2.07250 1.11853 -3.07521 -1.05544 -1.12611 0.96333 2.98311 3.14053 -1.05321 0.96656 -2.13868 1.02108 0.13390 -2.98952 2.14243 -0.98099 -0.29514 -2.41472 1.82980 -2.54325 1.62035 -0.41831 1.71920 -0.40038 -2.43904 -2.37014 0.70672 -0.12594 2.95091 1.87405 -1.33227 1.14601 -3.05514 -0.93517 -1.63823 0.44380 2.56378 0.10923 -2.99867 2.89128 -0.21662 1.43775 -0.64639 -2.75048 -1.30970 2.88935 0.78526 0.26286 -2.85326 2.98962 -0.12650 -1.65019 2.58257 0.55288 2.66447 0.61405 -1.41565 0.39185 -1.65857 2.59492 -1.19187 0.93598 2.98365 0.81599 2.94384 -1.29167 3.11100 -1.04433 1.00334 -1.91113 1.19704 0.15696 -3.01805 2.18215 -0.99286 -0.17117 2.94540 -2.30662 0.80996 1.91875 -1.24786 3.13583 -0.00526 -0.02883 3.11326 3.09172 -0.03978 0.03143 -3.10007 0.00027 0.00019 -0.00011 0.00005 -0.00027 0.00008 -0.00032 0.00005 -0.00005 0.00013 -0.00022 0.00005 0.00003 0.00010 -0.00009 0.00002 -0.00012 0.00002 0.00004 -0.00006 -0.00003 0.00006 0.00013 0.00001 -0.00003 0.00021 -0.00032 0.00001 0.00006 -0.00001 0.00011 0.00002 0.00001 -0.00003 0.00002 -0.00006 0.00001 0.00004 -0.00005 0.00001 0.00015 0.00013 -0.00003 -0.00024 0.00005 -0.00028 0.00023 0.00019 -0.00020 0.00001 -0.00038 0.00023 0.00014 0.00003 0.00009 -0.00011 0.00019 0.00000 -0.00001 -0.00005 -0.00015 0.00006 -0.00012 0.00008 0.00019 -0.00002 -0.00009 0.00000 -0.00017 0.00007 0.00003 0.00001 0.00004 0.00003 -0.00012 0.00005 -0.00003 0.00006 0.00001 0.00003 0.00011 0.00005 -0.00009 0.00000 -0.00006 0.00000 -0.00021 -0.00024 0.00046 -0.00005 0.00004 0.00001 0.00005 0.00007 -0.00012 -0.00018 0.00003 0.00015 -0.00009 0.00010 -0.00001 0.00007 -0.00002 -0.00005 -0.00004 -0.00001 0.00005 -0.00007 -0.00004 0.00002 0.00002 0.00005 0.00011 -0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00001 -0.00008 -0.00004 0.00000 -0.00009 0.00010 0.00014 0.00004 -0.00009 -0.00006 -0.00001 0.00002 0.00011 0.00014 -0.00006 0.00003 0.00000 -0.00006 0.00003 0.00001 -0.00003 -0.00006 -0.00002 -0.00005 0.00012 -0.00001 0.00003 0.00009 -0.00004 0.00000 -0.00001 -0.00005 0.00007 0.00003 0.00003 0.00007 -0.00002 -0.00006 -0.00002 -0.00012 0.00006 0.00009 0.00000 0.00004 0.00007 0.00013 0.00005 0.00008 0.00014 -0.00006 -0.00003 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00005 0.00008 0.00012 0.00016 0.00009 0.00013 0.00001 0.00005 0.00001 0.00003 0.00004 0.00005 0.00000 -0.00002 -0.00003 -0.00004 -0.00003 -0.00002 0.00014 -0.00001 -0.00016 -0.00012 -0.00001 0.00022 -0.00021 0.00018 -0.00032 0.00016 -0.00007 0.00027 -0.00001 -0.00001 -0.00013 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00011 0.00005 0.00003 -0.00005 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00017 -0.00002 -0.00005 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00043 0.00034 0.00054 -0.00041 -0.00008 -0.00014 0.00033 0.00005 -0.00049 -0.00001 0.00030 -0.00017 0.00025 0.00011 -0.00040 0.00026 0.00006 0.00034 0.00013 -0.00033 0.00012 -0.00007 -0.00017 0.00016 0.00010 -0.00005 -0.00018 -0.00003 0.00004 -0.00028 0.00005 0.00033 0.00023 -0.00007 -0.00025 -0.00019 0.00000 0.00003 0.00015 -0.00005 0.00007 0.00014 0.00015 0.00016 -0.00018 -0.00027 0.00001 -0.00015 0.00031 -0.00015 -0.00020 -0.00003 0.00023 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0.00065 0.00036 0.00084 -0.00057 -0.00040 -0.00061 -0.00044 -0.00112 -0.00096 -0.00037 0.00017 0.00080 0.00134 -0.00013 0.00008 -0.00043 -0.00023 3.13201 3.09312 3.68260 3.58016 3.13298 3.09709 3.71740 3.59655 2.41301 2.40566 2.77726 2.60384 1.97404 2.79041 2.59909 1.93595 2.90574 2.08147 2.08604 2.87209 2.07871 2.08084 2.90021 2.08531 2.09400 2.90453 2.09100 2.09517 2.07686 2.08045 2.53708 2.06923 2.53711 2.06566 2.07089 2.07549 2.07092 2.07463 2.06109 1.87883 1.90702 1.88801 1.89829 1.81471 2.08168 1.88893 1.84983 1.84342 1.87627 1.92165 2.05881 2.07870 2.08882 2.09839 2.01105 2.10250 1.92679 1.77318 1.80316 1.96642 2.02316 1.94681 1.93119 1.79653 1.76454 1.97856 1.99908 1.96982 1.98258 1.88401 1.92442 1.85345 1.94912 1.86380 1.93060 1.93012 1.89125 1.91709 1.92089 1.87287 1.93288 1.89936 1.91141 1.89538 1.88802 1.93698 2.12995 2.11722 2.03552 2.14119 2.11234 2.02936 2.04194 1.93024 2.31084 2.03155 1.94301 2.30629 2.10124 2.11170 2.07025 2.09249 2.11837 2.07228 1.11777 -3.07559 -1.05612 -1.12757 0.96224 2.98172 3.13967 -1.05370 0.96578 -2.14046 1.01839 0.13207 -2.99226 2.14075 -0.98358 -0.29522 -2.41445 1.82973 -2.54319 1.62077 -0.41824 1.71931 -0.39992 -2.43893 -2.37111 0.70603 -0.12690 2.95024 1.87301 -1.33304 1.14462 -3.05633 -0.93613 -1.64031 0.44193 2.56213 0.10822 -3.00017 2.89102 -0.21737 1.43739 -0.64724 -2.75100 -1.30957 2.88898 0.78522 0.26329 -2.85301 2.98953 -0.12676 -1.64963 2.58323 0.55330 2.66463 0.61430 -1.41563 0.39226 -1.65806 2.59519 -1.19110 0.93674 2.98499 0.81681 2.94466 -1.29028 3.11170 -1.04363 1.00461 -1.91086 1.19779 0.15714 -3.01740 2.18251 -0.99203 -0.17174 2.94500 -2.30722 0.80952 1.91762 -1.24882 3.13546 -0.00510 -0.02803 3.11461 3.09160 -0.03970 0.03101 -3.10030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000458 0.000106 0.005250 0.001447 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.215155e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 2 2 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 18 18 19 19 20 20 21 21 3 4 11 18 5 6 12 19 16 17 15 16 32 15 17 33 13 22 23 14 24 25 16 26 27 17 28 29 30 31 20 34 21 35 36 37 38 39 1.6574 1.6367 1.9486 1.8946 1.658 1.6389 1.9671 1.9032 1.277 1.273 1.4699 1.3778 1.0447 1.4764 1.3754 1.0245 1.5378 1.1015 1.1038 1.5198 1.1 1.1011 1.5348 1.1035 1.1081 1.537 1.1066 1.1087 1.099 1.1009 1.3425 1.0951 1.3426 1.0931 1.0958 1.0983 1.0959 1.0978 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 3 3 4 4 11 5 5 5 6 6 12 15 15 16 15 15 17 1 1 1 13 13 22 2 2 2 14 14 24 11 11 11 16 16 26 12 12 12 17 17 28 9 9 9 10 10 30 7 7 9 8 8 10 1 1 20 2 2 21 18 18 36 19 19 38 1 1 1 1 1 1 2 2 2 2 2 2 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 11 18 11 18 18 6 12 19 12 19 19 16 32 32 17 33 33 13 22 23 22 23 23 14 24 25 24 25 25 16 26 27 26 27 27 17 28 29 28 29 29 10 30 31 30 31 31 9 13 13 10 14 14 20 34 34 21 35 35 36 37 37 38 39 39 118.0748 107.6477 109.2632 108.148 108.7979 103.9904 119.2659 108.2369 105.9882 105.6343 107.5114 110.0708 117.9783 119.0778 119.6736 120.2442 115.2222 120.4618 110.3547 101.5993 103.3397 112.6641 115.9275 111.5501 110.651 102.9179 101.0959 113.3871 114.5399 112.8504 113.6027 107.9467 110.257 106.1944 111.6796 106.7776 110.6391 110.5771 108.3687 109.8346 110.0693 107.2815 110.7426 108.8019 109.5133 108.6013 108.1981 110.9833 122.0506 121.305 116.6156 122.6933 121.0303 116.26 116.9802 110.5321 132.4769 116.4089 111.3471 132.1089 120.4074 120.9783 118.6143 119.8726 121.3795 118.7454 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3 3 3 4 4 4 18 18 18 3 3 4 4 11 11 5 5 5 6 6 6 19 19 19 5 5 6 6 12 12 16 16 16 32 32 32 15 15 32 32 17 17 17 33 33 33 15 15 33 33 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 11 11 26 26 27 27 12 12 28 28 29 29 1 1 34 34 2 2 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 19 19 19 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 15 15 15 15 15 15 16 16 16 16 15 15 15 15 15 15 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 13 22 23 13 22 23 13 22 23 20 34 20 34 20 34 14 24 25 14 24 25 14 24 25 21 35 21 35 21 35 10 30 31 10 30 31 7 13 7 13 9 30 31 9 30 31 8 14 8 14 16 26 27 16 26 27 16 26 27 17 28 29 17 28 29 17 28 29 7 9 7 9 7 9 8 10 8 10 8 10 36 37 36 37 38 39 38 64.0871 -176.1964 -60.4721 -64.5215 55.195 170.9194 179.939 -60.3444 55.3799 -122.5371 58.5037 7.6721 -171.287 122.7524 -56.2067 -16.9102 -138.3535 104.8399 -145.7175 92.8392 -23.9674 98.5031 -22.9402 -139.7468 -135.7992 40.4918 -7.2161 169.0749 107.3754 -76.3336 65.6615 -175.0467 -53.5811 -93.8637 25.4281 146.8937 6.2587 -171.8109 165.6582 -12.4114 82.3769 -37.0356 -157.5909 -75.0401 165.5474 44.992 15.0608 -163.4795 171.2923 -7.248 -94.5491 147.9704 31.6774 152.663 35.1825 -81.1105 22.4515 -95.0291 148.678 -68.2892 53.6277 170.9506 46.7528 168.6698 -74.0073 178.2473 -59.8358 57.4871 -109.4999 68.5851 8.9933 -172.9217 125.0282 -56.8868 -9.8074 168.759 -132.1594 46.407 109.9362 -71.4974 179.6698 -0.3015 -1.6518 178.3769 177.1427 -2.2794 1.8011 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2574999999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 0.74089 1.22760 0.97434 1.00705 1.15108 0.43273 1.80059 1.80062 1.79989 0.20791 0.20749 0.20814 0.76153 0.76058 0.74818 0.42228 0.29527 0.37336 0.74089 1.22760 0.97434 1.00705 1.15108 0.43270 1.80061 1.80063 1.79986 0.20789 0.20747 0.20819 0.76152 0.76115 0.74763 0.41263 0.29705 0.38117 1.13254 0.85908 0.95340 1.02867 1.16553 1.02994 1.21321 0.43109 0.32687 0.45618 1.13254 0.85909 0.95320 1.02887 1.18946 1.12880 1.09080 0.45179 0.40395 0.35948 1.13254 0.85909 0.95323 1.02921 1.16346 1.04669 1.19883 0.42988 0.34034 0.44487 1.13254 0.85908 0.95337 1.02832 1.17552 1.11449 1.11887 0.44104 0.39257 0.38034 1.13245 0.85926 0.97067 0.84168 1.24040 1.11016 1.05753 0.42774 0.38805 0.21214 1.13245 0.85926 0.97067 0.84172 1.24065 1.10955 1.05784 0.42811 0.38907 0.21079 1.15913 0.83115 0.82509 0.69107 1.02019 1.11283 0.99582 0.17361 0.36646 0.16324 1.15914 0.83114 0.82508 0.69114 1.02044 1.11424 0.99402 0.17430 0.36851 0.16080 1.17413 0.81409 0.72217 0.72659 0.89373 0.93026 0.91843 0.13268 0.20491 0.12287 1.17413 0.81409 0.72215 0.72674 0.89198 0.93409 0.91628 0.13232 0.21113 0.11685 1.17414 0.81416 0.71926 0.66457 0.87807 0.92954 0.91614 0.10781 0.16323 0.16341 1.17414 0.81416 0.71927 0.66453 0.87805 0.93005 0.91559 0.11035 0.16040 0.16373 1.17425 0.81434 0.73733 0.64148 0.79834 0.86824 0.98302 0.05830 0.11346 0.25053 1.17450 0.81412 0.79194 0.20627 0.84852 0.79023 0.86390 0.07291 0.12720 0.03901 1.17450 0.81412 0.79195 0.20648 0.84861 0.78871 0.86514 0.07336 0.12726 0.03845 1.17430 0.81412 0.77399 0.44894 0.88978 0.87656 0.91486 0.05780 0.18166 0.10021 1.17430 0.81412 0.77399 0.44895 0.89117 0.87134 0.91872 0.07109 0.17583 0.09296 1.17445 0.81423 0.76495 0.57713 0.87584 0.78080 0.95529 0.12929 0.16508 0.22704 1.17445 0.81423 0.76497 0.57699 0.86686 0.77777 0.96736 0.12919 0.16403 0.22817 0.50525 0.21211 0.50479 0.20943 0.50525 0.21374 0.50479 0.20787 0.50834 0.21790 0.50817 0.21825 0.50788 0.21680 0.50855 0.21929 0.51268 0.21983 0.51262 0.21997 0.49557 0.17070 0.49558 0.17091 0.50927 0.21504 0.50926 0.21513 0.51371 0.24134 0.51180 0.21826 0.51368 0.24140 0.51186 0.21814 -0.2249 -1.6282 0.0980 1.6466 -122.9279 -146.3558 -147.1943 2.3107 42.6306 0.6458 15.8981 -7.5298 -8.3683 2.3107 42.6306 0.6458 -33.6903 -94.2662 -0.3812 6.0064 159.3132 -0.1899 1.5953 -5.3756 2.5559 62.6369 -16606.1292 -1978.4043 -711.6521 86.0827 2199.9101 18.8810 3.1560 146.6972 1.7830 -3363.1557 -3474.2987 -453.5042 15.4646 53.1046 3.0096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2574999999998 AuxInfo=1/0/N:20,21,18,19,13,14,11,12,15,16,17,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17,18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,14.1,15.1,16.1,17.1,18.1,19.1/rA:39SSO1O1O1O1O1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;;;s1;s2;s11;s12;s9s10;s7s9s13;s8s10s14;s1;s2;s18;s19;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s9;s10;s18;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.637130 0.000000 1.657403 4.200990 0.000000 1.636697 6.244211 2.824721 0.000000 3.539419 1.657952 3.517454 5.143852 0.000000 5.745476 1.638938 5.549983 7.261940 2.844587 0.000000 4.892435 6.126148 4.759222 5.726643 4.871759 7.591433 0.000000 5.042197 3.252931 3.737688 6.486944 3.587222 4.770060 4.967417 0.000000 3.582414 5.120264 2.815062 4.539617 4.176363 6.721084 2.323050 3.432302 0.000000 5.266136 4.449352 4.344696 6.587955 3.980573 6.010815 2.997886 2.324555 2.424414 0.000000 1.948583 4.758697 2.915845 2.909033 3.217104 5.926414 3.481559 5.181639 3.145806 4.609086 0.000000 6.049051 1.967140 5.318770 7.680073 2.942745 2.879840 6.080383 2.757134 5.330753 3.764864 5.836354 0.000000 2.871661 5.808800 3.391000 3.395302 4.337455 7.151536 2.454149 5.411146 2.479653 4.338933 1.537813 6.532552 0.000000 5.876218 2.878897 5.142767 7.460522 3.057655 4.110297 4.805999 2.449436 4.384525 2.474798 5.306009 1.519770 5.698414 0.000000 4.869467 5.268354 3.824319 5.937846 4.661787 6.899924 2.756603 2.830691 1.469924 1.476428 4.438386 4.945655 3.831973 3.838286 0.000000 3.705733 5.555932 3.546807 4.533912 4.286644 7.059463 1.276988 4.460751 1.377845 2.994619 2.571058 5.833161 1.534758 4.770252 2.441197 0.000000 5.198370 3.330144 4.169751 6.684409 3.311177 4.859309 4.136977 1.272950 3.178552 1.375413 4.851310 2.513685 4.989480 1.536959 2.473312 3.901969 0.000000 1.894553 4.036872 2.899683 2.875146 3.209630 4.651355 6.258812 5.594147 5.107987 6.235200 3.028418 5.841703 4.405882 6.090725 6.201376 5.211483 5.804796 0.000000 4.243952 1.903180 3.386410 5.696701 2.847653 2.860999 6.655934 3.003339 5.022119 4.850428 5.079942 3.171962 6.025732 3.991451 5.226698 5.814054 3.738304 3.784969 0.000000 2.774815 5.185811 3.898476 3.056949 4.488040 5.538437 7.414133 6.839903 6.268777 7.551408 4.037715 7.067257 5.350622 7.407869 7.430242 6.337082 7.124685 1.342530 4.782821 0.000000 5.125522 2.774463 4.377829 6.424198 3.934213 3.020045 7.986755 4.154892 6.302581 6.150487 6.181431 4.033627 7.220663 5.112143 6.508427 7.112000 4.980747 4.323811 1.342599 5.032023 0.000000 2.423480 5.368311 3.768513 2.974711 3.790166 6.316490 4.252562 6.204985 4.213422 5.637111 1.101451 6.592320 2.209846 6.148187 5.515960 3.491430 5.852435 3.080203 5.788868 3.822571 6.776874 0.000000 2.451119 3.828426 3.049097 3.772559 2.222355 5.008413 3.433259 4.529164 3.154900 4.018508 1.103841 4.827225 2.251165 4.329127 4.188516 2.706607 4.086524 3.061384 4.452474 4.259958 5.606961 1.823415 0.000000 6.422679 2.459094 5.460108 8.018456 3.689940 3.294823 6.673853 2.509730 5.623060 4.065258 6.474699 1.100008 7.110731 2.201567 5.102240 6.343514 2.709058 6.254013 3.004999 7.434090 3.698929 7.297428 5.545376 0.000000 6.807448 2.432264 6.246176 8.443305 3.434751 2.722158 6.793313 3.853374 6.285104 4.656760 6.481339 1.101148 7.272101 2.216375 5.927318 6.645864 3.506690 6.385907 3.915716 7.553788 4.570636 7.121081 5.416545 1.833925 0.000000 3.771293 6.535071 4.472319 4.110944 4.970598 7.793854 2.511893 6.295803 3.358843 4.957442 2.151354 7.188312 1.103485 6.266009 4.566035 2.125519 5.717295 5.128042 6.959809 5.989955 8.157136 2.385649 2.800379 7.865453 7.831609 0.000000 2.818135 6.477435 3.335362 2.843932 5.099785 7.829306 3.215603 5.884748 2.784331 5.005780 2.184649 7.301813 1.108082 6.533897 4.213570 2.199958 5.653991 4.574462 6.399789 5.342959 7.522634 2.700065 3.099851 7.771840 8.109271 1.775229 0.000000 5.591076 2.995434 5.156744 7.150758 2.658183 4.150137 4.300928 3.224203 4.301486 2.681358 4.714203 2.171739 5.158028 1.106602 4.017525 4.366560 2.177383 5.783058 4.393282 7.097877 5.555244 5.452038 3.686481 3.105559 2.575253 5.583949 6.102495 0.000000 6.937435 3.858722 6.155856 8.499391 4.129814 4.905779 5.277121 3.110072 5.096524 2.858535 6.271184 2.144993 6.523628 1.108734 4.300817 5.454093 2.181987 7.197245 4.952657 8.514379 5.992621 7.110103 5.307952 2.618760 2.527875 7.012112 7.378138 1.784046 0.000000 5.093338 5.351979 3.762397 6.133448 5.025728 6.975303 3.827031 2.485625 2.099961 2.103056 5.062771 5.024347 4.578729 4.140955 1.099016 3.344986 2.621086 6.377057 4.963884 7.560193 6.149842 6.161753 4.832631 4.944553 6.079019 5.430830 4.790764 4.561723 4.595271 0.000000 5.688312 6.286552 4.759619 6.601464 5.604684 7.904373 2.616639 3.817320 2.110390 2.099304 5.065750 5.822761 4.175631 4.573365 1.100907 2.688620 3.334449 7.133546 6.324504 8.339158 7.605750 6.089586 4.911621 6.003703 6.749669 4.724586 4.512922 4.682773 4.846988 1.812834 0.000000 2.806348 4.751684 1.807704 3.804124 3.897544 6.317888 3.243068 3.298682 1.044652 3.026958 2.933289 5.270789 2.635086 4.598582 2.178193 2.101165 3.380589 4.346834 4.355090 5.458883 5.565863 3.999465 3.022950 5.477552 6.258426 3.686502 2.730917 4.591233 5.444523 2.374384 2.999692 0.000000 5.618536 4.820132 4.956636 6.914381 4.146896 6.293508 2.532115 3.235141 2.830754 1.024458 4.608183 4.082575 4.267533 2.625709 2.125661 2.921296 2.090444 6.560898 5.528348 7.881954 6.841793 5.544054 3.981526 4.586639 4.805957 4.672310 5.076856 2.479725 2.859025 2.989501 2.382206 3.594377 0.000000 2.498772 3.036787 3.131478 3.803593 2.291984 3.597602 6.108425 5.037174 5.058069 5.756288 3.167136 4.888080 4.609573 5.250304 5.970343 5.182593 5.173526 1.095083 3.128992 2.233203 3.738748 3.346059 2.804847 5.365905 5.353292 5.311738 5.001466 4.940909 6.348244 6.173332 6.945614 4.394318 6.051879 0.000000 3.657491 2.516279 2.496170 5.072854 2.951942 3.796357 5.946411 2.444501 4.105265 4.222014 4.564912 3.524094 5.310962 3.950032 4.353116 5.026856 3.292157 3.695002 1.093134 4.765599 2.228395 5.397055 4.071648 3.357042 4.448257 6.312858 5.591859 4.357678 4.926850 4.026956 5.452034 3.378115 4.989756 3.252099 0.000000 3.812424 5.398922 4.829621 4.139417 4.902992 5.421469 8.305694 7.449461 7.213884 8.297706 4.931543 7.349820 6.324836 7.866543 8.304896 7.280077 7.747179 2.119566 5.084688 1.095849 5.099793 4.641401 5.012717 7.715504 7.709091 6.913350 6.391219 7.558876 8.959846 8.419118 9.248317 6.415361 8.613986 2.640390 5.285327 0.000000 2.866358 6.113260 4.081339 2.526946 5.325292 6.586489 7.620046 7.409879 6.442207 8.015787 4.261401 7.935005 5.373746 8.161196 7.703780 6.487988 7.723401 2.127605 5.561330 1.098346 5.835705 3.984973 4.733403 8.268662 8.494583 5.991189 5.152007 7.852094 9.266880 7.817601 8.546760 5.609525 8.359800 3.173040 5.380563 1.886823 0.000000 5.390345 3.811034 4.534708 6.501443 4.832154 4.098696 8.551886 4.647203 6.670750 6.738748 6.703646 4.981235 7.665139 5.975434 6.900335 7.589176 5.634875 4.698633 2.114051 5.229871 1.095889 7.308409 6.270032 4.518286 5.586153 8.660052 7.820917 6.474914 6.837385 6.405659 7.986906 5.841675 7.515669 4.340080 2.625268 5.318726 5.891496 0.000000 5.845659 2.865817 5.291292 7.167357 4.202873 2.488878 8.633829 4.869999 7.132322 6.788219 6.756356 4.109672 7.907233 5.388863 7.315001 7.834945 5.552067 4.773159 2.131374 5.397312 1.097822 7.253010 6.091438 3.848685 4.384724 8.773673 8.295695 5.779388 6.209805 7.032536 8.404969 6.455202 7.389285 4.058762 3.172190 5.260228 6.306638 1.887687 0.000000 0.2852894 0.2494344 0.1598830 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= 225 225 227 227 227 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 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= 14535 NPrTT= 72124 LenC2= 12806 LenP2D= 38838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.27D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 250 250 250 250 250 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1784.05955204858 -1783.83934646200 0.220205586579 -1784.80288833444 -0.963541872432 -1784.80834472375 -0.005456389313 -1784.96243068871 -0.154085964957 -1785.05618034917 -0.093749660458 -1785.06213274462 -0.005952395454 -1785.06255779591 -0.000425051287 -1785.06257040724 -0.000012611334 -1785.06257611893 -0.000005711685 -1785.06251014511 0.000065973812 -1785.06251023844 -0.000000093321 -1785.06251029477 -0.000000056330 -1785.06251048155 -0.000000186785 -1785.06251050945 -0.000000027896 -1785.06251050996 -0.000000000509 -1785.06251051005 -0.000000000092 -1785.06251051001 0.000000000039 -1785.06251051 18 1.782176957079e+03 -8.044791776447e+03 2.557804887814e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.84770566e-02 -6.40599814e-01 3.85378251e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 8 8 8 8 8 8 7 7 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 0.007036776 -0.041927243 -0.111575163 -0.012075713 -0.033393574 0.114147379 0.088020418 0.159669611 0.050065999 -0.080937236 -0.101613733 0.137813628 -0.088577020 0.153130839 -0.067693129 0.090490694 -0.110235473 -0.124436688 0.004228958 -0.017258417 -0.051720835 -0.004626898 -0.016363063 0.051885926 -0.009250054 -0.003192036 -0.001268238 0.009296301 -0.003080935 0.001297068 0.034724093 -0.032970913 -0.031796663 -0.036186292 -0.030478076 0.032671366 -0.004228459 0.004265690 0.008597650 0.004503518 0.003675157 -0.008791281 0.000098589 -0.002034241 0.000113030 -0.000642627 0.014080432 0.041782455 0.000877780 0.013263122 -0.042096640 -0.036588855 0.010044291 -0.040449846 0.033960065 0.014163965 0.041425800 -0.011372073 0.006249981 -0.003220251 0.011161802 0.006801400 0.003419263 -0.002170948 -0.003428704 -0.001987469 0.001705551 0.001902180 -0.003728570 -0.001687470 0.001993182 0.003763295 0.002077871 -0.003378797 0.001965365 -0.003939633 -0.001642204 0.006609315 0.001489308 0.006762706 0.004085196 -0.001148949 0.006628484 -0.004142917 0.003848106 -0.001962993 -0.006665685 0.005116162 -0.002808234 0.002859413 -0.005187453 -0.002766877 -0.002799431 0.000085857 0.002110835 0.004644405 -0.000017415 0.002078969 -0.004628415 0.005009828 -0.005005868 -0.005399449 -0.005129946 -0.004738040 0.005457523 -0.005834631 0.002607811 -0.003511167 -0.001288580 0.003171420 0.006906819 0.005538346 0.003013937 0.003551432 0.001620227 0.002665410 -0.007150490 0.159669611 0.040942159 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1785.25987705067 -1785.25991100900 -0.000033958328 -1785.25990536419 0.000005644805 -1785.25991164952 -0.000006285327 -1785.25991187865 -0.000000229136 -1785.25991192745 -0.000000048796 -1785.25991193814 -0.000000010690 -1785.25991193928 -0.000000001142 -1785.25991193942 -0.000000000135 -1785.25991193947 -0.000000000055 -1785.25991194 10 1.778634860242e+03 -8.627799734377e+03 2.852726842060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.291272 -88.290015 -18.767514 -18.766848 -18.765817 -18.763707 -18.755366 -18.741215 -14.041534 -14.021379 -10.023576 -10.008131 -9.976635 -9.968915 -9.964116 -9.964033 -9.958151 -9.947032 -9.946464 -9.939134 -9.933328 -7.884117 -7.882504 -5.904007 -5.902523 -5.902269 -5.900795 -5.900382 -5.899411 -0.971009 -0.967415 -0.963807 -0.952436 -0.877306 -0.874488 -0.873353 -0.826940 -0.761170 -0.759620 -0.744471 -0.741265 -0.681776 -0.665899 -0.641890 -0.605214 -0.593679 -0.559291 -0.541735 -0.529719 -0.519189 -0.498404 -0.482517 -0.478011 -0.473768 -0.456932 -0.454762 -0.443265 -0.438398 -0.430984 -0.424867 -0.421007 -0.416251 -0.400449 -0.396844 -0.392050 -0.382775 -0.376754 -0.372371 -0.370332 -0.366275 -0.353868 -0.348083 -0.346438 -0.338833 -0.328639 -0.293819 -0.283236 -0.256285 -0.255879 -0.254494 -0.246291 -0.243353 -0.242459 -0.239089 -0.238225 -0.233931 -0.227921 -0.224530 -0.209842 -0.091873 -0.084844 -0.081028 -0.077520 -0.050653 -0.036247 -0.023087 -0.018921 -0.015393 -0.013177 -0.001054 0.003909 0.055208 0.075179 0.085813 0.091825 0.101295 0.104027 0.106190 0.109764 0.112328 0.119483 0.123805 0.126621 0.139413 0.144632 0.152839 0.158703 0.161642 0.172907 0.176326 0.177656 0.184407 0.185754 0.194361 0.213615 0.218819 0.224819 0.228542 0.238081 0.246175 0.252796 0.255095 0.262341 0.264267 0.267723 0.278298 0.283094 0.291337 0.295744 0.299763 0.312053 0.315711 0.325382 0.332054 0.337474 0.342229 0.350793 0.364311 0.367742 0.374865 0.383121 0.399656 0.404293 0.422016 0.429649 0.437516 0.444057 0.447686 0.470865 0.489443 0.494126 0.501690 0.505920 0.519423 0.525325 0.535268 0.551947 0.556093 0.577869 0.590973 0.604368 0.614166 0.634843 0.649453 0.665931 0.668911 0.680400 0.703436 0.711503 0.719636 0.723475 0.735135 0.742538 0.757327 0.764326 0.771298 0.788417 0.792801 0.801137 0.823612 0.825746 0.839884 0.854990 0.865580 0.892127 0.903939 0.907202 0.915798 0.924590 0.927756 0.945483 0.949425 0.961445 0.966781 0.985717 0.996534 1.019812 1.049845 1.068253 1.090902 1.094629 1.107980 1.126011 1.133559 1.153991 1.159045 1.169067 1.176621 1.187117 1.197800 1.276998 1.291248 1.325849 1.348118 1.370811 1.400542 1.443199 1.463413 1.507702 1.557854 1.574443 1.681957 1.719642 5.070645 5.084504 5.116833 5.140686 5.169509 5.189490 7.303124 7.321078 22.324704 22.350622 22.387211 22.412975 22.511529 22.527750 22.547118 22.617514 22.632664 22.638776 22.651797 31.479969 31.493954 41.400019 41.416685 41.444129 41.453696 41.542133 41.558096 191.534691 191.552326 121.097999 121.098063 29.120279 29.119585 29.119576 29.119575 29.117370 29.117927 22.045026 22.044629 15.958190 15.957888 15.959351 15.955286 15.955013 15.954292 15.954270 15.956090 15.955548 15.955923 15.955589 18.404598 18.405138 17.467699 17.467812 17.472070 17.474674 17.473363 17.474857 2.411423 2.565855 2.568333 2.450742 2.571999 2.751726 2.500021 2.175952 1.656893 1.825263 1.588834 1.631344 1.848727 2.085949 2.070667 1.806554 1.638520 1.582751 1.800957 1.801491 1.704636 1.395822 1.247151 1.241416 1.292149 1.429295 1.321420 1.449328 1.481261 1.564352 1.531298 1.847018 1.677115 1.829830 1.632110 1.777111 1.815043 1.607062 1.361166 1.698149 1.547594 1.557873 1.804909 1.861158 1.648858 1.612161 1.164633 1.190438 2.143804 2.137004 2.147884 2.216059 2.209825 2.250487 2.250186 2.158821 2.266637 2.259914 2.132639 2.362132 1.849358 2.786291 2.055043 2.528707 2.120186 2.158154 2.484270 2.528974 2.586910 2.647609 2.563312 2.699989 1.387498 1.384021 1.403351 1.523361 1.360638 1.344030 1.341320 1.402071 1.355875 1.494944 1.444271 1.498165 1.298209 1.129944 1.523538 1.505366 1.475320 1.324003 1.415029 1.366591 1.091609 1.265169 1.236250 1.843000 1.653462 1.610630 1.341846 1.568852 1.544486 1.569314 1.629977 1.423220 1.456742 1.578859 1.614462 1.614620 1.598425 1.562279 1.922107 1.838537 1.712494 1.801044 1.701758 1.679221 1.525172 1.696602 1.887622 2.228035 2.237162 1.962750 2.308616 2.275770 1.933915 1.684640 2.067689 2.121393 1.883537 2.372677 2.954413 3.256142 2.539149 2.611919 2.363159 2.380261 2.462325 2.278186 2.773416 2.528396 2.591182 2.517510 2.500801 2.374038 2.419670 2.454190 2.519557 2.453558 2.586771 2.660714 2.642461 2.624009 2.450323 2.751785 2.672106 2.832268 2.768345 2.767996 2.746269 2.712013 2.701305 2.651570 2.728516 2.747401 2.926783 3.000009 2.922512 2.989080 3.027498 2.944997 3.029393 3.010313 3.007138 2.930959 2.934994 2.957503 2.819227 2.848460 2.838751 2.925936 2.802014 2.770368 2.752875 2.766464 2.719604 2.759210 2.816448 2.759815 2.903869 3.053192 3.139664 3.439553 2.902388 3.417802 3.604037 3.241390 3.780728 3.663446 4.200683 3.658169 4.559867 4.715717 5.099356 5.191366 13.858400 13.863663 13.850072 13.844653 13.859029 13.817335 29.712825 29.714350 57.391392 57.389567 57.407372 57.405425 57.402797 57.395758 57.402201 57.380865 57.382043 57.404103 57.405270 80.074213 80.074540 105.857904 105.856089 105.854122 105.851854 105.845383 105.844217 495.285793 495.303985 1.778634860242D+03 PT39636.500S Wed Sep 6 07:23:18 2017 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 O O O O O O N N 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 1.080472 1.080556 -0.596519 -0.597972 -0.598138 -0.596147 -0.240076 -0.240108 -0.338584 -0.338803 -0.639860 -0.639753 -0.530333 -0.530281 -0.439270 0.271403 0.271415 -0.232226 -0.232478 -0.464110 -0.464034 0.282638 0.285776 0.281011 0.287340 0.273763 0.273584 0.275324 0.272158 0.267491 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 0.74104 1.22738 0.97748 1.00603 1.13881 0.60763 1.79589 1.79849 1.79713 0.20847 0.20949 0.20933 0.69407 0.71356 0.69924 0.29983 0.53885 0.44341 0.74104 1.22737 0.97759 1.00598 1.13799 0.60692 1.79623 1.79739 1.79767 0.20923 0.20905 0.20918 0.68953 0.70508 0.70673 0.38679 0.42384 0.47503 1.13280 0.85902 0.96825 1.02076 0.94205 1.19252 1.14292 0.36774 0.49509 0.47283 1.13287 0.85892 0.97728 1.02543 0.91976 1.21555 1.12308 0.34964 0.50935 0.45139 1.13279 0.85907 0.96372 1.03365 0.86709 1.16459 1.24428 0.32392 0.49675 0.53874 1.13286 0.85893 0.97618 1.02495 1.17287 1.01210 1.07580 0.48845 0.39098 0.43676 1.13251 0.85922 0.96994 0.86282 1.26051 1.04577 1.07235 0.44971 0.27462 0.36641 1.13250 0.85921 0.96798 0.87522 1.11147 1.10762 1.16412 0.40079 0.34853 0.32485 1.15921 0.83107 0.83042 0.71311 0.97419 1.03707 1.09273 0.12320 0.23691 0.33300 1.15919 0.83110 0.82787 0.71775 1.06184 1.06051 0.98477 0.28825 0.24737 0.16202 1.17442 0.81401 0.72959 0.78642 0.97000 0.81632 0.82645 0.25183 0.09684 0.12495 1.17443 0.81402 0.73153 0.75773 0.83578 0.80111 0.97081 0.15508 0.07146 0.26655 1.17422 0.81417 0.72215 0.67587 0.90065 0.85282 0.94122 0.13858 0.04999 0.22507 1.17422 0.81421 0.72412 0.65346 0.93538 0.87267 0.88971 0.21215 0.10750 0.13093 1.17432 0.81429 0.73974 0.64371 0.82832 0.94722 0.84245 0.09068 0.21315 0.12980 1.17457 0.81412 0.79105 0.26067 0.85368 0.84098 0.77811 0.08580 0.05904 0.11151 1.17456 0.81419 0.79245 0.23295 0.78076 0.79816 0.89444 0.09919 0.04770 0.05628 1.17458 0.81402 0.77549 0.54810 0.89453 0.82943 0.82734 0.17863 0.01488 0.16896 1.17462 0.81396 0.77948 0.56403 0.83738 0.92392 0.77549 0.21342 0.08257 0.07621 1.17448 0.81425 0.76421 0.59658 0.84620 0.91494 0.83868 0.18323 0.10969 0.21830 1.17447 0.81425 0.76258 0.58862 0.75433 0.88611 0.96506 0.20245 0.11102 0.21080 0.50570 0.21113 0.49640 0.17009 0.50110 0.19745 0.50424 0.19279 0.50375 0.23098 0.50135 0.22253 0.50182 0.22104 0.50198 0.23702 0.50918 0.22356 0.51080 0.21999 0.46029 0.16407 0.48692 0.17339 0.49213 0.18372 0.49026 0.15472 0.50459 0.24924 0.49921 0.22160 0.50422 0.25094 0.49979 0.22413 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 O O O O O O N N 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 0.893856 0.897364 -0.593959 -0.563271 -0.624602 -0.569882 -0.293861 -0.292289 -0.330919 -0.340663 -0.590841 -0.578508 -0.494726 -0.514344 -0.423686 0.230467 0.309321 -0.225964 -0.241086 -0.460571 -0.469687 0.283167 0.333501 0.301450 0.302967 0.265275 0.276116 0.277137 0.260993 0.267257 0.269205 0.375642 0.339688 0.324145 0.355025 0.246174 0.279193 0.244836 0.276079 0.00000 9.15171817e-01 1.76018316e-01 -7.56578991e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3261 0.4474 -1.9230 3.0511 -135.5420 -134.0634 -153.0699 -10.6240 5.5973 5.8433 5.3498 6.8283 -12.1781 -10.6240 5.5973 5.8433 60.9633 55.6372 -10.2675 29.7682 -12.9885 -53.7380 30.8755 -63.8159 30.1065 52.9407 -3975.0355 -3668.5928 -1464.7742 65.7235 628.7838 -282.1787 165.5468 643.4467 187.6547 -1265.9970 -961.8209 -901.9881 75.0426 239.3219 -27.9824 0 -1785.2599119 9.309E-9 1.513E-4 3.9774368,5.0767055,-9.0541423,-7.8986598,4.1614264,4.3443551 C01 [X(C11H18N2O6S2)] 0.9151718 0.1760183 -0.756579 @ 0.000009989 -0.000092194 -0.000229685 -0.000169220 -0.000365156 0.000017892 0.000193795 -0.000123928 0.000153118 -0.000129613 0.000099562 0.000118660 0.000315710 -0.000054279 -0.000076048 0.000036728 0.000143060 0.000053724 0.000001720 0.000064040 0.000000190 -0.000037060 0.000102845 0.000115022 0.000261498 -0.000189525 0.000190299 -0.000000077 -0.000075770 0.000008805 0.000018439 0.000297271 0.000292296 -0.000277689 0.000398917 0.000246451 -0.000489867 -0.000096070 -0.000282039 -0.000411850 -0.000023816 -0.000607461 -0.000232856 0.000216173 -0.000010447 0.000245188 0.000159960 0.000033759 -0.000087126 -0.000103076 0.000067229 -0.000100280 -0.000176581 -0.000148432 -0.000015072 0.000123979 0.000158873 -0.000127860 0.000036765 0.000102164 -0.000022465 -0.000065794 -0.000069514 -0.000020681 -0.000064121 -0.000068597 0.000045379 -0.000163562 0.000010220 0.000054169 -0.000156305 -0.000066947 0.000035134 -0.000158671 -0.000079814 0.000053545 -0.000057312 -0.000028247 0.000116428 0.000055595 0.000013779 0.000285475 0.000089874 0.000147830 0.000058732 -0.000027543 0.000133705 0.000044406 -0.000039418 0.000063444 -0.000014471 0.000009710 -0.000017515 -0.000028808 0.000040572 0.000000073 0.000084227 0.000022651 -0.000076575 0.000074233 0.000105762 0.000011241 0.000084517 -0.000065451 -0.000051994 0.000015521 -0.000004174 -0.000059124 0.000070078 0.000068356 -0.000029733 0.000011750 0.000057272 -0.000015887 0.000048334 0.000010382 -0.000020715 320.2574999999998 AuxInfo=1/0/N:20,21,18,19,13,14,11,12,15,16,17,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17,18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,14.1,15.1,16.1,17.1,18.1,19.1/rA:39SSO1O1O1O1O1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;;;s1;s2;s11;s12;s9s10;s7s9s13;s8s10s14;s1;s2;s18;s19;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s9;s10;s18;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000170661 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H18N2O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.2574999999998 0 1 AuxInfo=1/0/N:20,21,18,19,13,14,11,12,15,16,17,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17,18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,14.1,15.1,16.1,17.1,18.1,19.1/rA:39SSO1O1O1O1O1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;;;s1;s2;s11;s12;s9s10;s7s9s13;s8s10s14;s1;s2;s18;s19;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s9;s10;s18;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6721.inp" -scrdir="/scratch/" chk=000170661-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 000170661 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 16 16 16 16 16 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000636 0.000168 0.092531 0.027650 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.246604e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2211.1781526463 262 600 262 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2574999999998 AuxInfo=1/0/N:20,21,18,19,13,14,11,12,15,16,17,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17,18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,14.1,15.1,16.1,17.1,18.1,19.1/rA:39SSO1O1O1O1O1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;;;s1;s2;s11;s12;s9s10;s7s9s13;s8s10s14;s1;s2;s18;s19;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s9;s10;s18;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.637130 0.000000 1.657403 4.200990 0.000000 1.636697 6.244211 2.824721 0.000000 3.539419 1.657951 3.517454 5.143852 0.000000 5.745475 1.638938 5.549983 7.261940 2.844587 0.000000 4.892436 6.126149 4.759222 5.726643 4.871759 7.591433 0.000000 5.042198 3.252932 3.737688 6.486944 3.587222 4.770060 4.967418 0.000000 3.582414 5.120263 2.815062 4.539616 4.176362 6.721083 2.323051 3.432302 0.000000 5.266136 4.449352 4.344696 6.587955 3.980573 6.010815 2.997886 2.324555 2.424414 0.000000 1.948584 4.758696 2.915844 2.909034 3.217103 5.926414 3.481559 5.181639 3.145806 4.609086 0.000000 6.049051 1.967139 5.318770 7.680073 2.942744 2.879840 6.080383 2.757134 5.330753 3.764864 5.836354 0.000000 2.871661 5.808800 3.390999 3.395302 4.337455 7.151535 2.454150 5.411146 2.479653 4.338932 1.537814 6.532552 0.000000 5.876217 2.878897 5.142767 7.460521 3.057655 4.110297 4.805999 2.449436 4.384524 2.474797 5.306008 1.519770 5.698413 0.000000 4.869468 5.268354 3.824320 5.937846 4.661787 6.899924 2.756603 2.830691 1.469924 1.476428 4.438387 4.945655 3.831973 3.838285 0.000000 3.705733 5.555931 3.546806 4.533911 4.286644 7.059463 1.276988 4.460751 1.377845 2.994619 2.571058 5.833161 1.534757 4.770251 2.441197 0.000000 5.198370 3.330143 4.169751 6.684409 3.311177 4.859309 4.136977 1.272951 3.178552 1.375413 4.851310 2.513685 4.989479 1.536959 2.473312 3.901969 0.000000 1.894552 4.036872 2.899682 2.875146 3.209630 4.651354 6.258813 5.594147 5.107987 6.235199 3.028418 5.841703 4.405882 6.090724 6.201377 5.211483 5.804795 0.000000 4.243952 1.903180 3.386410 5.696702 2.847654 2.860999 6.655935 3.003339 5.022119 4.850428 5.079942 3.171962 6.025732 3.991451 5.226698 5.814054 3.738304 3.784969 0.000000 2.774814 5.185810 3.898475 3.056949 4.488041 5.538437 7.414133 6.839902 6.268777 7.551408 4.037715 7.067256 5.350622 7.407869 7.430242 6.337081 7.124684 1.342529 4.782821 0.000000 5.125521 2.774463 4.377829 6.424199 3.934213 3.020044 7.986755 4.154892 6.302581 6.150487 6.181430 4.033628 7.220663 5.112143 6.508427 7.112000 4.980747 4.323810 1.342599 5.032022 0.000000 2.423480 5.368310 3.768513 2.974711 3.790166 6.316489 4.252563 6.204985 4.213422 5.637110 1.101451 6.592319 2.209847 6.148186 5.515960 3.491429 5.852434 3.080203 5.788868 3.822571 6.776874 0.000000 2.451119 3.828426 3.049096 3.772559 2.222356 5.008413 3.433260 4.529164 3.154900 4.018508 1.103841 4.827225 2.251165 4.329127 4.188516 2.706607 4.086524 3.061384 4.452474 4.259958 5.606961 1.823415 0.000000 6.422679 2.459094 5.460108 8.018456 3.689939 3.294822 6.673853 2.509731 5.623060 4.065259 6.474699 1.100008 7.110731 2.201567 5.102240 6.343514 2.709058 6.254013 3.004999 7.434089 3.698929 7.297428 5.545376 0.000000 6.807449 2.432265 6.246177 8.443306 3.434751 2.722159 6.793314 3.853375 6.285104 4.656760 6.481339 1.101148 7.272101 2.216376 5.927318 6.645864 3.506690 6.385907 3.915717 7.553788 4.570637 7.121081 5.416545 1.833925 0.000000 3.771293 6.535072 4.472318 4.110943 4.970598 7.793855 2.511893 6.295803 3.358844 4.957442 2.151354 7.188313 1.103485 6.266009 4.566035 2.125518 5.717295 5.128042 6.959809 5.989955 8.157136 2.385649 2.800380 7.865453 7.831610 0.000000 2.818136 6.477435 3.335362 2.843932 5.099786 7.829306 3.215603 5.884748 2.784332 5.005780 2.184649 7.301814 1.108082 6.533897 4.213570 2.199958 5.653991 4.574463 6.399790 5.342959 7.522635 2.700066 3.099852 7.771840 8.109271 1.775228 0.000000 5.591076 2.995434 5.156744 7.150758 2.658182 4.150136 4.300928 3.224204 4.301486 2.681359 4.714202 2.171739 5.158028 1.106602 4.017525 4.366560 2.177383 5.783058 4.393282 7.097877 5.555244 5.452037 3.686481 3.105559 2.575253 5.583950 6.102495 0.000000 6.937436 3.858723 6.155857 8.499391 4.129814 4.905780 5.277121 3.110072 5.096524 2.858535 6.271183 2.144994 6.523628 1.108735 4.300817 5.454093 2.181988 7.197245 4.952658 8.514379 5.992622 7.110103 5.307952 2.618761 2.527875 7.012112 7.378138 1.784046 0.000000 5.093338 5.351979 3.762397 6.133448 5.025728 6.975303 3.827031 2.485625 2.099961 2.103056 5.062771 5.024347 4.578729 4.140954 1.099017 3.344987 2.621086 6.377057 4.963884 7.560193 6.149842 6.161753 4.832631 4.944553 6.079018 5.430830 4.790764 4.561723 4.595271 0.000000 5.688312 6.286552 4.759619 6.601464 5.604684 7.904373 2.616640 3.817320 2.110391 2.099304 5.065750 5.822761 4.175630 4.573365 1.100907 2.688621 3.334449 7.133546 6.324505 8.339157 7.605750 6.089586 4.911621 6.003703 6.749669 4.724586 4.512922 4.682774 4.846988 1.812834 0.000000 2.806349 4.751683 1.807704 3.804124 3.897544 6.317887 3.243069 3.298681 1.044652 3.026958 2.933289 5.270789 2.635085 4.598581 2.178194 2.101166 3.380588 4.346834 4.355089 5.458882 5.565862 3.999465 3.022950 5.477552 6.258426 3.686503 2.730917 4.591233 5.444523 2.374384 2.999693 0.000000 5.618537 4.820133 4.956637 6.914382 4.146896 6.293508 2.532115 3.235141 2.830754 1.024459 4.608183 4.082575 4.267532 2.625709 2.125660 2.921296 2.090444 6.560899 5.528349 7.881954 6.841794 5.544054 3.981526 4.586639 4.805957 4.672310 5.076857 2.479725 2.859025 2.989501 2.382206 3.594377 0.000000 2.498772 3.036787 3.131478 3.803593 2.291985 3.597602 6.108425 5.037174 5.058069 5.756289 3.167136 4.888080 4.609573 5.250304 5.970344 5.182593 5.173526 1.095082 3.128992 2.233203 3.738748 3.346059 2.804847 5.365905 5.353293 5.311738 5.001466 4.940909 6.348245 6.173332 6.945615 4.394318 6.051880 0.000000 3.657491 2.516279 2.496170 5.072854 2.951942 3.796357 5.946411 2.444501 4.105265 4.222013 4.564911 3.524094 5.310962 3.950031 4.353116 5.026856 3.292157 3.695002 1.093134 4.765598 2.228395 5.397054 4.071647 3.357042 4.448257 6.312858 5.591859 4.357678 4.926851 4.026955 5.452034 3.378114 4.989756 3.252099 0.000000 3.812424 5.398922 4.829620 4.139417 4.902992 5.421469 8.305695 7.449461 7.213884 8.297706 4.931543 7.349819 6.324836 7.866543 8.304897 7.280077 7.747179 2.119566 5.084688 1.095848 5.099793 4.641400 5.012716 7.715504 7.709092 6.913350 6.391219 7.558876 8.959847 8.419118 9.248318 6.415361 8.613986 2.640390 5.285327 0.000000 2.866358 6.113260 4.081338 2.526946 5.325292 6.586489 7.620047 7.409878 6.442207 8.015787 4.261401 7.935005 5.373746 8.161196 7.703781 6.487988 7.723400 2.127605 5.561329 1.098346 5.835705 3.984972 4.733403 8.268661 8.494583 5.991189 5.152007 7.852093 9.266880 7.817601 8.546760 5.609525 8.359800 3.173039 5.380562 1.886822 0.000000 5.390345 3.811034 4.534709 6.501444 4.832154 4.098695 8.551887 4.647203 6.670749 6.738748 6.703645 4.981234 7.665138 5.975434 6.900336 7.589176 5.634874 4.698632 2.114050 5.229871 1.095888 7.308408 6.270032 4.518286 5.586153 8.660052 7.820918 6.474914 6.837385 6.405659 7.986906 5.841675 7.515669 4.340080 2.625269 5.318726 5.891496 0.000000 5.845658 2.865818 5.291292 7.167357 4.202874 2.488878 8.633830 4.870000 7.132322 6.788219 6.756356 4.109672 7.907233 5.388864 7.315001 7.834944 5.552067 4.773159 2.131374 5.397312 1.097822 7.253009 6.091438 3.848685 4.384724 8.773673 8.295695 5.779388 6.209806 7.032536 8.404969 6.455201 7.389286 4.058761 3.172190 5.260228 6.306638 1.887687 0.000000 C11H18N2O6S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2574999999998 AuxInfo=1/0/N:20,21,18,19,13,14,11,12,15,16,17,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17,18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,14.1,15.1,16.1,17.1,18.1,19.1/rA:39SSO1O1O1O1O1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;;;s1;s2;s11;s12;s9s10;s7s9s13;s8s10s14;s1;s2;s18;s19;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s9;s10;s18;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2852894 0.2494344 0.1598830 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= 14535 NPrTT= 72124 LenC2= 12806 LenP2D= 38838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.27D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 249 249 249 249 251 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1784.20164523190 -1782.61686242309 1.584782808812 -1783.84285704974 -1.225994626656 -1780.46096875315 3.381888296591 -1785.02351377400 -4.562545020844 -1785.02219564207 0.001318131922 -1785.24245992863 -0.220264286557 -1785.24652186264 -0.004061934008 -1785.25730965277 -0.010787790134 -1785.25952853139 -0.002218878616 -1785.25972407384 -0.000195542451 -1785.25974104127 -0.000016967426 -1785.25974857126 -0.000007529991 -1785.25982707586 -0.000078504602 -1785.25982648273 0.000000593127 -1785.25982752199 -0.000001039258 -1785.25982784727 -0.000000325278 -1785.25982801699 -0.000000169718 -1785.25982804261 -0.000000025628 -1785.25982804338 -0.000000000762 -1785.25982804357 -0.000000000196 -1785.25982804363 -0.000000000060 -1785.25982804364 -0.000000000009 -1785.25982804 23 1.778635369406e+03 -8.627800705998e+03 2.852727355903e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629011. 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= 34453 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= 1.54D-14 1.00D-09 XBig12= 4.26D+02 6.36D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 3.05D+02 2.59D+00. 117 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 8.44D-01 1.06D-01. 117 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 3.23D-04 1.13D-03. 92 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 5.46D-08 2.22D-05. 10 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 4.93D-12 2.11D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 1.11D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 573 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.385 8.534 241.652 6.341 15.326 158.229 406.321 23.570 452.268 28.854 44.248 354.241 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4145.399S Wed Sep 6 07:40:54 2017 -88.29126 -88.29001 -18.76747 -18.76681 -18.76581 -18.76370 -18.75537 -18.74121 -14.04152 -14.02138 -10.02356 -10.00813 -9.97663 -9.96892 -9.96411 -9.96405 -9.95815 -9.94704 -9.94646 -9.93914 -9.93333 -7.88411 -7.88250 -5.90400 -5.90252 -5.90226 -5.90079 -5.90038 -5.89940 -0.97101 -0.96741 -0.96380 -0.95243 -0.87730 -0.87448 -0.87335 -0.82694 -0.76117 -0.75962 -0.74447 -0.74127 -0.68178 -0.66590 -0.64189 -0.60522 -0.59368 -0.55929 -0.54174 -0.52972 -0.51919 -0.49841 -0.48251 -0.47801 -0.47377 -0.45693 -0.45476 -0.44326 -0.43840 -0.43099 -0.42486 -0.42101 -0.41625 -0.40045 -0.39684 -0.39205 -0.38277 -0.37676 -0.37237 -0.37033 -0.36628 -0.35387 -0.34808 -0.34644 -0.33883 -0.32864 -0.29383 -0.28324 -0.25627 -0.25586 -0.25448 -0.24628 -0.24334 -0.24244 -0.23908 -0.23822 -0.23392 -0.22793 -0.22453 -0.20984 -0.09188 -0.08484 -0.08103 -0.07752 -0.05065 -0.03625 -0.02308 -0.01891 -0.01538 -0.01317 -0.00105 0.00392 0.05521 0.07518 0.08581 0.09182 0.10130 0.10403 0.10620 0.10976 0.11232 0.11948 0.12381 0.12662 0.13943 0.14464 0.15284 0.15871 0.16164 0.17290 0.17632 0.17766 0.18441 0.18577 0.19436 0.21361 0.21884 0.22483 0.22852 0.23808 0.24618 0.25283 0.25512 0.26234 0.26426 0.26771 0.27830 0.28313 0.29132 0.29575 0.29977 0.31204 0.31571 0.32539 0.33206 0.33750 0.34227 0.35079 0.36431 0.36778 0.37486 0.38312 0.39969 0.40431 0.42203 0.42969 0.43757 0.44413 0.44771 0.47087 0.48946 0.49413 0.50170 0.50595 0.51942 0.52536 0.53528 0.55193 0.55612 0.57789 0.59098 0.60439 0.61417 0.63486 0.64947 0.66597 0.66894 0.68042 0.70346 0.71151 0.71964 0.72350 0.73514 0.74254 0.75732 0.76431 0.77132 0.78845 0.79283 0.80113 0.82363 0.82576 0.83990 0.85500 0.86557 0.89212 0.90394 0.90721 0.91582 0.92460 0.92775 0.94549 0.94943 0.96146 0.96678 0.98571 0.99654 1.01982 1.04985 1.06826 1.09090 1.09462 1.10799 1.12601 1.13356 1.15399 1.15903 1.16907 1.17662 1.18712 1.19780 1.27700 1.29126 1.32586 1.34812 1.37081 1.40054 1.44321 1.46341 1.50774 1.55787 1.57444 1.68198 1.71968 5.07066 5.08450 5.11686 5.14071 5.16951 5.18950 7.30313 7.32108 22.32469 22.35062 22.38722 22.41298 22.51153 22.52775 22.54713 22.61752 22.63267 22.63876 22.65179 31.47998 31.49395 41.40005 41.41670 41.44415 41.45372 41.54213 41.55810 191.53470 191.55233 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 O O O O O O N N 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 0.893872 0.897633 -0.593934 -0.563240 -0.624734 -0.569951 -0.293932 -0.292311 -0.330938 -0.340596 -0.590787 -0.578719 -0.494829 -0.514422 -0.423871 0.230687 0.309530 -0.226042 -0.241168 -0.460565 -0.469580 0.283158 0.333470 0.301480 0.302988 0.265294 0.276153 0.277157 0.261005 0.267309 0.269222 0.375568 0.339654 0.324142 0.355052 0.246197 0.279192 0.244813 0.276042 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 S S O O O O O O N N C C C C C C C C C C C 0.893872 0.897633 -0.593934 -0.563240 -0.624734 -0.569951 -0.293932 -0.292311 0.044630 -0.000942 0.025841 0.025749 0.046618 0.023741 0.112661 0.230687 0.309530 0.098100 0.113884 0.064824 0.051275 0.00000 1.14427642e+00 -3.78061621e-03 -3.63356744e-01 2.05385302e+02 8.53352734e+00 2.41651997e+02 6.34091265e+00 1.53261327e+01 1.58229446e+02 -5.0966 -0.0007 0.0010 0.0011 1.5209 7.3498 24.8129 37.7916 44.2549 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 24.6945 37.7091 44.2149 47.5936 60.2621 73.0718 76.3025 83.0554 88.7404 111.3218 116.9433 127.5103 162.1494 171.2363 179.4250 189.4961 195.8350 204.3350 213.0669 238.0371 250.1327 261.6557 288.8658 295.2146 303.9790 328.0178 338.8473 359.7621 383.8239 418.0950 434.7193 455.9443 484.8798 508.9866 519.7471 530.4314 555.8314 567.3560 610.3374 633.9045 648.0920 654.0964 686.6722 709.7565 766.8473 773.5596 789.3063 817.9751 860.5930 873.2418 883.5385 906.4696 908.8311 921.6004 940.0014 950.1763 954.1523 982.4507 985.2882 992.3804 1002.1470 1004.2445 1025.0326 1066.4598 1073.4895 1093.9445 1140.4575 1147.5270 1173.3050 1183.1925 1185.6677 1215.2165 1223.6023 1268.5918 1275.0998 1289.5193 1301.7215 1326.2312 1351.8065 1367.0064 1373.4347 1379.7013 1396.5597 1417.7235 1419.4921 1435.4009 1448.7174 1489.3041 1556.9391 1605.7461 1608.3466 1612.6572 1615.8452 2987.1272 2996.2342 3026.4685 3046.3787 3058.9824 3064.3714 3075.7683 3086.6379 3088.8937 3124.2913 3138.9867 3155.0881 3156.0056 3157.0129 3187.8580 3203.9186 3207.6174 3522.3679 6.7391 6.9517 5.8372 5.0930 5.6895 7.4799 6.4190 4.7107 4.7754 4.6551 5.3504 5.3180 3.3069 3.6878 3.4029 4.4015 3.9189 5.2723 4.1589 5.6336 3.3067 3.1029 3.5876 5.8106 5.0726 4.5867 5.9829 3.4537 3.2304 3.7188 3.4080 2.9135 3.6523 3.8838 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