Gaussian 09 GINC-KIMIK2074 CBGUSER 000178836 EM64L-G09RevD.01 13-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 341.68549999999976 0 1 AuxInfo=1/0/N:13,14,23,10,11,22,17,18,15,16,19,12,20,21,1,8,9,7,6,3,4,5,2/E:(1,2)(4,5)(7,8)(9,10)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1,21.1/rA:43ClSO1O1OO1NNN2CCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;s8;s7;s7;s2;s10;s11;s12;s12;s15;s16;s8s17s18;s1s9;s5s6s20;s5;s22;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s8;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11719.inp" -scrdir="/scratch/" chk=000178836.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178836 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 35 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 2 5 5 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 20 22 22 22 23 23 23 20 3 4 7 12 21 22 21 10 11 9 19 38 20 13 24 25 14 26 27 15 16 28 29 30 31 32 33 17 34 18 35 19 36 19 37 21 23 39 40 41 42 43 1.7048 1.4589 1.4589 1.7302 1.7461 1.3461 1.4303 1.2149 1.485 1.4851 1.3462 1.4024 1.0139 1.2921 1.5153 1.0953 1.0949 1.5153 1.0937 1.0941 1.3949 1.3947 1.0951 1.0954 1.0932 1.0946 1.0952 1.0933 1.3949 1.0862 1.3949 1.0863 1.3988 1.0873 1.399 1.0869 1.4897 1.5139 1.0959 1.0959 1.0936 1.0949 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 3 3 3 4 4 7 21 2 2 10 9 9 19 8 7 7 7 13 13 24 7 7 7 14 14 26 2 2 15 10 10 10 28 28 29 11 11 11 31 31 32 12 12 17 12 12 18 15 15 19 16 16 19 8 8 17 1 1 9 5 5 6 5 5 5 23 23 39 22 22 22 41 41 42 2 2 2 2 2 2 5 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 4 7 12 7 12 12 22 10 11 11 19 38 38 20 13 24 25 24 25 25 14 26 27 26 27 27 15 16 16 28 29 30 29 30 30 31 32 33 32 33 33 17 34 34 18 35 35 19 36 36 19 37 37 17 18 18 9 21 21 6 20 20 23 39 40 39 40 40 41 42 43 42 43 43 118.44 108.7687 108.2065 108.7902 108.1887 103.4097 115.0235 117.5557 117.5124 111.9678 120.984 120.4383 118.5776 115.6957 109.7334 110.54 109.8126 110.5969 108.0041 108.1002 109.7315 112.5216 110.2632 109.6644 109.4758 105.0692 120.01 119.9875 120.0025 109.8669 111.0051 113.0135 107.8815 107.1181 107.7483 110.2133 110.7913 112.2517 108.0181 107.7958 107.6133 120.0008 121.304 118.6949 120.005 121.3348 118.6602 120.2753 119.2338 120.491 120.274 118.0088 121.7172 120.2842 120.2734 119.4423 127.2755 114.5236 118.2 130.3974 108.074 121.5284 109.0085 109.4875 109.4885 109.758 109.7608 109.3238 110.952 110.6029 110.6021 108.85 108.8433 106.877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3 3 4 4 12 12 3 3 4 4 7 7 22 22 21 21 21 2 2 2 11 11 11 2 2 2 10 10 10 19 38 9 9 38 38 8 8 7 7 7 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 2 2 16 16 2 2 15 15 12 12 34 34 12 12 35 35 15 15 36 36 16 16 37 37 1 1 9 9 5 5 5 39 39 39 40 40 40 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 22 7 7 7 7 7 7 12 12 12 12 12 12 21 21 22 22 22 10 10 10 10 10 10 11 11 11 11 11 11 9 9 19 19 19 19 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 10 11 10 11 10 11 15 16 15 16 15 16 6 20 23 39 40 13 24 25 13 24 25 14 26 27 14 26 27 20 20 17 18 17 18 1 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 8 18 8 18 8 17 8 17 5 6 5 6 41 42 43 41 42 43 41 42 43 -174.8536 -36.4765 54.8367 -166.7862 -60.0028 78.3742 -154.7482 25.2385 -25.2709 154.7158 89.9989 -90.0144 -0.0059 -179.8546 179.998 59.9201 -59.9199 -151.0544 86.7024 -32.4826 68.3826 -53.8605 -173.0455 88.9294 -148.6764 -31.7336 -130.4891 -8.0949 108.8479 179.9996 0.1057 -179.923 0.097 -0.0272 179.9929 0.2213 179.8553 173.022 53.7825 -67.4064 -64.7687 175.9917 54.8029 53.3384 -65.9011 172.91 179.3397 59.8427 -60.4927 55.2633 -64.2336 175.431 -59.5218 -179.0187 60.6458 179.9894 -0.2077 0.0027 179.8056 -179.9859 -0.04 0.0008 179.9467 -0.0058 179.9532 -179.8139 0.1452 -0.0011 179.9901 -179.9485 0.0427 -179.9746 0.0055 0.0668 -179.9531 179.9781 -0.002 -0.0128 -179.9929 -90.4518 89.6834 89.8683 -89.9965 179.9968 -59.1024 59.1051 -60.0923 60.8085 179.016 60.083 -179.0163 -60.8088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 258 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 43 43 43 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= 17391 NPrTT= 86446 LenC2= 13213 LenP2D= 39599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.98D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00335 0.00397 0.00437 0.00472 0.00585 0.00624 0.00755 0.01023 0.01330 0.01747 0.01838 0.01987 0.02018 0.02023 0.02118 0.02130 0.02143 0.02159 0.02209 0.02236 0.02266 0.02497 0.02820 0.04662 0.05047 0.05244 0.05459 0.05550 0.05587 0.05638 0.05654 0.05678 0.05746 0.05831 0.05848 0.05869 0.06119 0.08758 0.09375 0.09619 0.10355 0.11324 0.12380 0.13298 0.13564 0.13824 0.14523 0.15126 0.15610 0.15739 0.15901 0.15962 0.16002 0.16003 0.16007 0.16021 0.16047 0.16056 0.16077 0.16171 0.16219 0.17024 0.18128 0.19190 0.20305 0.20882 0.21996 0.22077 0.22524 0.22833 0.22953 0.23266 0.24354 0.24801 0.25105 0.25362 0.25606 0.26285 0.26977 0.27874 0.29309 0.30834 0.31054 0.31872 0.32665 0.33326 0.34070 0.34147 0.34186 0.34199 0.34223 0.34241 0.34254 0.34269 0.34346 0.34395 0.34423 0.34465 0.34541 0.34885 0.35130 0.35175 0.35192 0.35257 0.35689 0.36234 0.37266 0.40497 0.42181 0.42332 0.45280 0.45392 0.45882 0.46116 0.46459 0.46758 0.56350 0.57647 0.59751 0.80261 0.90702 0.97287 RFO step: Lambda=-3.77416671D-08. 1 2 0.00067827 0.00000027 0.00000018 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.52091 3.07001 3.08051 3.63493 3.57688 2.62855 2.83456 2.36717 2.82771 2.83165 2.55187 2.66694 1.94905 2.45502 2.91413 2.10566 2.08813 2.90565 2.09225 2.10692 2.65763 2.65961 2.08941 2.08358 2.08813 2.09019 2.08495 2.08259 2.66034 2.06851 2.65977 2.06923 2.68509 2.07179 2.68451 2.06503 2.81440 2.87961 2.08795 2.08824 2.08851 2.08460 2.08480 2.13484 1.86923 1.85749 1.83627 1.85972 1.89763 2.00588 1.90946 1.94290 2.00271 2.10550 2.07887 2.09879 2.13653 1.90775 1.95628 1.87147 1.92960 1.90281 1.89435 1.97152 1.83075 1.95465 1.90861 1.94196 1.84826 2.06336 2.07532 2.14403 1.91448 1.92034 1.95532 1.89939 1.88368 1.88943 1.91765 1.91997 1.94541 1.89734 1.90346 1.87901 2.06594 2.10042 2.11607 2.07306 2.09555 2.11403 2.09085 2.09137 2.10090 2.08369 2.11784 2.08161 2.06485 2.10962 2.10866 2.12351 1.99472 2.16495 2.17239 1.93722 2.17357 1.85985 1.88798 1.88710 1.96848 1.96821 1.88900 1.91242 1.93702 1.93813 1.89099 1.89077 1.89327 2.96775 -1.08365 0.67176 2.90355 -1.31485 0.91693 -2.73231 0.37702 -0.42852 2.68080 1.54266 -1.63120 0.00333 -3.13647 3.10948 0.98846 -1.05349 -2.62402 1.51354 -0.56369 1.46125 -0.68437 -2.76160 1.38273 -2.82314 -0.82647 -2.71999 -0.64268 1.35399 3.14055 -0.00691 3.13268 0.00206 -0.00297 -3.13360 -0.00152 3.13960 3.09822 1.00929 -1.09344 -1.02353 -3.11247 1.06799 1.05762 -1.03132 -3.13405 3.07157 0.98340 -1.09954 1.03994 -1.04822 -3.13117 -0.99568 -3.08384 1.11641 3.12236 0.02196 0.01439 -3.08601 -3.12284 -0.01638 -0.01509 3.09137 -0.00108 -3.13047 3.09894 -0.03045 0.00238 3.13480 -3.10370 0.02872 3.14143 -0.01113 -0.01243 3.11820 3.14079 0.01044 0.00818 -3.12217 3.12549 -0.01431 -0.01566 3.12773 -3.14081 -1.05316 1.05429 -1.07181 1.01585 3.12330 1.07460 -3.12093 -1.01348 -0.00006 0.00006 0.00002 0.00000 -0.00001 -0.00004 0.00000 -0.00001 0.00003 0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 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-0.00005 0.00000 0.00025 0.00025 0.00029 0.00029 -0.00014 -0.00015 -0.00013 -0.00010 -0.00011 -0.00008 -0.00006 -0.00006 -0.00004 -0.00033 0.00013 0.00003 0.00026 0.00000 -0.00012 -0.00002 -0.00003 0.00013 0.00016 0.00010 -0.00007 -0.00002 0.00005 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00004 0.00000 -0.00002 0.00000 0.00011 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00004 -0.00001 0.00001 0.00002 -0.00006 0.00010 0.00004 -0.00005 -0.00012 -0.00020 -0.00008 0.00001 0.00007 -0.00019 -0.00008 0.00001 -0.00002 -0.00001 0.00006 0.00004 -0.00008 -0.00001 -0.00005 0.00005 0.00007 0.00003 -0.00009 0.00010 -0.00002 -0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00003 0.00005 -0.00006 -0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00004 0.00002 0.00005 -0.00007 0.00003 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00004 0.00008 0.00002 -0.00010 0.00001 0.00007 -0.00008 -0.00002 0.00001 -0.00005 -0.00001 0.00001 0.00005 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00033 -0.00072 -0.00029 -0.00067 -0.00028 -0.00066 -0.00001 -0.00020 -0.00009 -0.00028 -0.00005 -0.00024 0.00007 0.00004 -0.00117 -0.00116 -0.00119 -0.00033 -0.00027 -0.00032 0.00002 0.00008 0.00003 -0.00001 -0.00001 0.00000 -0.00033 -0.00033 -0.00032 0.00022 -0.00025 0.00062 0.00069 0.00109 0.00117 -0.00003 0.00000 0.00008 0.00009 0.00007 0.00004 0.00005 0.00002 0.00012 0.00013 0.00010 0.00059 0.00056 0.00056 0.00062 0.00059 0.00059 0.00051 0.00048 0.00048 -0.00016 -0.00010 0.00004 0.00009 0.00021 0.00018 0.00001 -0.00001 -0.00007 -0.00011 -0.00013 -0.00017 -0.00003 0.00003 0.00000 0.00005 0.00014 0.00006 0.00018 0.00010 -0.00009 -0.00001 -0.00014 -0.00006 0.00027 0.00024 0.00024 0.00021 -0.00034 -0.00035 -0.00033 -0.00034 -0.00034 -0.00033 -0.00028 -0.00028 -0.00026 3.52058 3.07014 3.08053 3.63519 3.57688 2.62844 2.83454 2.36714 2.82784 2.83181 2.55197 2.66687 1.94903 2.45507 2.91407 2.10565 2.08813 2.90563 2.09224 2.10687 2.65767 2.65957 2.08939 2.08358 2.08813 2.09020 2.08494 2.08259 2.66031 2.06850 2.65979 2.06923 2.68512 2.07179 2.68450 2.06503 2.81450 2.87961 2.08795 2.08823 2.08850 2.08459 2.08480 2.13480 1.86922 1.85750 1.83629 1.85967 1.89773 2.00593 1.90941 1.94278 2.00251 2.10543 2.07888 2.09886 2.13634 1.90766 1.95629 1.87145 1.92960 1.90287 1.89439 1.97143 1.83074 1.95460 1.90866 1.94203 1.84830 2.06327 2.07542 2.14401 1.91447 1.92037 1.95536 1.89937 1.88366 1.88941 1.91769 1.92001 1.94535 1.89732 1.90344 1.87901 2.06594 2.10038 2.11612 2.07308 2.09560 2.11396 2.09088 2.09138 2.10086 2.08370 2.11782 2.08163 2.06486 2.10965 2.10862 2.12359 1.99475 2.16485 2.17240 1.93729 2.17349 1.85983 1.88800 1.88705 1.96847 1.96822 1.88905 1.91242 1.93699 1.93814 1.89100 1.89076 1.89329 2.96742 -1.08437 0.67147 2.90287 -1.31513 0.91627 -2.73232 0.37682 -0.42861 2.68052 1.54261 -1.63144 0.00340 -3.13643 3.10832 0.98731 -1.05468 -2.62435 1.51326 -0.56401 1.46127 -0.68430 -2.76157 1.38272 -2.82315 -0.82647 -2.72032 -0.64300 1.35367 3.14077 -0.00717 3.13330 0.00275 -0.00188 -3.13243 -0.00155 3.13960 3.09831 1.00938 -1.09338 -1.02350 -3.11242 1.06801 1.05773 -1.03119 -3.13395 3.07216 0.98396 -1.09898 1.04056 -1.04763 -3.13057 -0.99516 -3.08336 1.11688 3.12221 0.02185 0.01443 -3.08592 -3.12263 -0.01619 -0.01508 3.09136 -0.00115 -3.13059 3.09882 -0.03062 0.00235 3.13482 -3.10370 0.02877 3.14156 -0.01107 -0.01225 3.11830 3.14070 0.01043 0.00804 -3.12223 3.12576 -0.01407 -0.01542 3.12794 -3.14115 -1.05350 1.05396 -1.07215 1.01550 3.12297 1.07433 -3.12121 -1.01374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000010 0.002864 0.000678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.058847e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 2 5 5 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 20 22 22 22 23 23 23 20 3 4 7 12 21 22 21 10 11 9 19 38 20 13 24 25 14 26 27 15 16 28 29 30 31 32 33 17 34 18 35 19 36 19 37 21 23 39 40 41 42 43 1.8632 1.6246 1.6301 1.9235 1.8928 1.391 1.5 1.2527 1.4964 1.4984 1.3504 1.4113 1.0314 1.2991 1.5421 1.1143 1.105 1.5376 1.1072 1.1149 1.4064 1.4074 1.1057 1.1026 1.105 1.1061 1.1033 1.1021 1.4078 1.0946 1.4075 1.095 1.4209 1.0963 1.4206 1.0928 1.4893 1.5238 1.1049 1.1051 1.1052 1.1031 1.1032 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 3 3 3 4 4 7 21 2 2 10 9 9 19 8 7 7 7 13 13 24 7 7 7 14 14 26 2 2 15 10 10 10 28 28 29 11 11 11 31 31 32 12 12 17 12 12 18 15 15 19 16 16 19 8 8 17 1 1 9 5 5 6 5 5 5 23 23 39 22 22 22 41 41 42 2 2 2 2 2 2 5 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 4 7 12 7 12 12 22 10 11 11 19 38 38 20 13 24 25 24 25 25 14 26 27 26 27 27 15 16 16 28 29 30 29 30 30 31 32 33 32 33 33 17 34 34 18 35 35 19 36 36 19 37 37 17 18 18 9 21 21 6 20 20 23 39 40 39 40 40 41 42 43 42 43 43 122.3174 107.0989 106.4263 105.2105 106.5543 108.7262 114.9287 109.4042 111.32 114.7467 120.6365 119.1108 120.2518 122.414 109.3058 112.0865 107.2274 110.558 109.023 108.5384 112.9595 104.8945 111.9932 109.3553 111.2659 105.8977 118.2218 118.907 122.8438 109.6915 110.0272 112.0318 108.8268 107.9272 108.2563 109.8734 110.006 111.4637 108.7095 109.0601 107.6594 118.3697 120.3451 121.2421 118.7774 120.0663 121.125 119.797 119.8268 120.3725 119.3867 121.3435 119.2677 118.3071 120.8726 120.8173 121.6682 114.2891 124.0427 124.4689 110.9944 124.5367 106.5614 108.1734 108.1226 112.7856 112.77 108.232 109.5738 110.983 111.0469 108.3459 108.3332 108.4762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3 3 4 4 12 12 3 3 4 4 7 7 22 22 21 21 21 2 2 2 11 11 11 2 2 2 10 10 10 19 38 9 9 38 38 8 8 7 7 7 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 2 2 16 16 2 2 15 15 12 12 34 34 12 12 35 35 15 15 36 36 16 16 37 37 1 1 9 9 5 5 5 39 39 39 40 40 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 7 7 7 7 7 7 12 12 12 12 12 12 21 21 22 22 22 10 10 10 10 10 10 11 11 11 11 11 11 9 9 19 19 19 19 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 10 11 10 11 10 11 15 16 15 16 15 16 6 20 23 39 40 13 24 25 13 24 25 14 26 27 14 26 27 20 20 17 18 17 18 1 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 8 18 8 18 8 17 8 17 5 6 5 6 41 42 43 41 42 43 41 42 170.0395 -62.0888 38.4892 166.3609 -75.3356 52.5361 -156.5496 21.6016 -24.5525 153.5986 88.388 -93.4609 0.1909 -179.7063 178.1603 56.6348 -60.3605 -150.3453 86.7192 -32.2972 83.7237 -39.2118 -158.2281 79.2247 -161.7541 -47.3535 -155.8438 -36.8226 77.578 179.9402 -0.396 179.4896 0.1179 -0.1703 -179.542 -0.0868 179.8861 177.5151 57.828 -62.6497 -58.6441 -178.3313 61.191 60.597 -59.0902 -179.5679 175.9878 56.3449 -62.9988 59.5841 -60.0588 -179.4025 -57.048 -176.6909 63.9653 178.8983 1.2581 0.8248 -176.8154 -178.9255 -0.9383 -0.8646 177.1226 -0.0616 -179.3628 177.5564 -1.7447 0.1364 179.6107 -177.8287 1.6456 179.9905 -0.6375 -0.7123 178.6598 179.9539 0.598 0.4686 -178.8873 179.0773 -0.8198 -0.8974 179.2055 -179.9554 -60.3415 60.4064 -61.4101 58.2038 178.9517 61.5702 -178.8159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.68549999999976 AuxInfo=1/0/N:13,14,23,10,11,22,17,18,15,16,19,12,20,21,1,8,9,7,6,3,4,5,2/E:(1,2)(4,5)(7,8)(9,10)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1,21.1/rA:43ClSO1O1OO1NNN2CCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;s8;s7;s7;s2;s10;s11;s12;s12;s15;s16;s8s17s18;s1s9;s5s6s20;s5;s22;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s8;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.838372 0.000000 9.450345 1.458867 0.000000 9.340816 1.458927 2.506789 0.000000 3.303305 9.439949 9.712765 10.369213 0.000000 3.388726 9.576542 9.688291 10.389054 2.325396 0.000000 9.392790 1.730152 2.597296 2.597688 9.747518 10.271432 0.000000 2.911870 5.946042 6.549844 6.549826 4.210248 4.345365 6.566959 0.000000 2.691494 6.738455 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1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74383 1.22402 0.97456 1.00959 1.09732 0.90399 1.80090 1.79414 1.79375 0.22675 0.22753 0.22761 0.90728 0.81909 0.81360 0.89635 0.74630 0.74275 0.74090 1.22758 0.97507 1.00625 1.14540 0.41672 1.80001 1.79934 1.79952 0.20817 0.20788 0.20795 0.75244 0.74368 0.74359 0.43824 0.32255 0.33209 1.13254 0.85905 0.95707 1.02466 1.24756 1.19726 0.96184 0.46783 0.42906 0.27887 1.13255 0.85903 0.95865 1.01856 1.18231 1.00708 1.21362 0.41440 0.30756 0.45301 1.13235 0.85926 0.95635 0.86391 1.16995 1.07041 1.21193 0.34170 0.19366 0.39417 1.13251 0.85914 0.98052 0.84253 1.13590 1.20458 1.04925 0.34445 0.38885 0.23931 1.15943 0.83078 0.81827 0.83671 1.21298 0.89497 0.90658 0.48183 0.10207 0.11974 1.15903 0.83116 0.82174 0.73909 0.95151 1.08511 1.09641 0.12654 0.29925 0.31503 1.15984 0.83015 0.90349 0.73103 0.91584 0.98816 0.99701 -0.09159 0.21229 0.22725 1.17430 0.81426 0.73625 0.60501 0.93440 0.95322 0.75784 0.12908 0.20086 0.02694 1.17429 0.81423 0.73584 0.61460 0.92683 0.77431 0.94744 0.14676 0.05252 0.14638 1.17419 0.81390 0.74325 0.53868 0.86819 0.90676 0.90786 -0.05526 0.13672 0.12774 1.17421 0.81430 0.72721 0.67326 0.90281 0.91405 0.91253 0.17419 0.18865 0.18789 1.17421 0.81431 0.72851 0.66841 0.89062 0.91692 0.92228 0.15879 0.18851 0.20072 1.17435 0.81402 0.75509 0.51801 0.94213 0.84697 0.83988 0.02187 0.15470 0.12926 1.17436 0.81396 0.75396 0.53688 0.92055 0.85331 0.85245 -0.08421 0.19533 0.19552 1.17427 0.81410 0.74519 0.54153 0.91831 0.86942 0.86877 0.09195 0.19652 0.21108 1.17428 0.81407 0.74852 0.54657 0.94151 0.85959 0.85213 0.09613 0.17205 0.16822 1.17436 0.81404 0.77293 0.25565 0.83555 0.88420 0.87547 -0.07505 -0.02748 -0.01586 1.17423 0.81399 0.76619 0.58104 0.91327 0.86581 0.85346 0.12329 0.15409 0.15347 1.17446 0.81394 0.80955 0.13099 0.85036 0.81928 0.84043 0.11296 0.05293 0.08368 1.17431 0.81427 0.74987 0.57685 0.83141 0.85722 0.93807 0.10316 0.05256 0.12391 1.17418 0.81434 0.72671 0.67513 0.93882 0.89132 0.91013 0.21918 0.15074 0.17894 0.52053 0.26168 0.51698 0.23982 0.51867 0.25270 0.52168 0.24319 0.51299 0.26921 0.51037 0.24393 0.51718 0.27000 0.51497 0.28643 0.51304 0.26194 0.51024 0.22330 0.51368 0.21087 0.51370 0.20897 0.51764 0.24296 0.51298 0.20504 0.49582 0.21228 0.51682 0.24936 0.51717 0.25187 0.51106 0.26856 0.51213 0.25497 0.51219 0.25657 -5.6106 3.7523 -6.1795 9.1512 -163.3465 -141.8638 -156.4002 1.0043 -10.1728 9.3559 -9.4763 12.0063 -2.5300 1.0043 -10.1728 9.3559 -290.1085 31.5340 -5.7611 -58.1967 176.3057 -122.6898 -9.0541 3.2559 -6.5661 -10.6571 -15771.6361 -2153.0276 -1278.1615 -504.5895 -246.8051 -147.1915 -5.0506 -219.0051 -28.3734 -2878.4179 -3048.1717 -551.9999 92.6768 -66.0280 -58.8250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.68549999999976 AuxInfo=1/0/N:13,14,23,10,11,22,17,18,15,16,19,12,20,21,1,8,9,7,6,3,4,5,2/E:(1,2)(4,5)(7,8)(9,10)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1,21.1/rA:43ClSO1O1OO1NNN2CCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;s8;s7;s7;s2;s10;s11;s12;s12;s15;s16;s8s17s18;s1s9;s5s6s20;s5;s22;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s8;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.100890 0.000000 9.751021 1.624581 0.000000 9.611865 1.630133 2.850999 0.000000 4.070099 8.844202 8.841854 9.900777 0.000000 3.039888 10.454674 10.695232 11.307242 2.340125 0.000000 9.904368 1.923520 2.859506 2.828888 9.646111 11.245174 0.000000 3.034094 6.085634 6.732435 6.715892 4.073154 4.751222 6.964615 0.000000 2.775032 6.893097 7.291203 7.710571 2.724076 3.607074 7.753531 1.350391 0.000000 9.887494 2.802056 4.137666 3.017278 10.202047 11.559553 1.496360 7.100399 8.059793 0.000000 9.604505 2.835690 3.318012 4.132501 8.941817 10.638363 1.498446 6.739463 7.328230 2.522232 0.000000 7.211734 1.892805 2.821540 2.828132 7.142001 8.620742 3.101677 4.193120 5.033277 3.618729 3.402887 0.000000 11.249348 4.122640 5.231173 4.225463 11.538688 12.902079 2.478492 8.535757 9.468666 1.542092 3.236054 5.132054 0.000000 10.467873 3.477525 3.203907 4.913197 9.226742 11.142317 2.531217 7.589845 7.980619 3.845229 1.537601 4.257535 4.320980 0.000000 6.572800 2.842212 4.075605 3.096634 7.298774 8.430137 3.848407 3.722172 4.845268 3.824113 4.315373 1.406359 5.351147 5.426551 0.000000 6.738034 2.852885 3.093921 4.078637 5.995479 7.696079 3.909972 3.739248 4.235444 4.686667 3.712557 1.407407 6.118231 4.222508 2.470953 0.000000 5.177196 4.155730 5.203550 4.477394 6.291278 7.182550 5.082027 2.431550 3.675942 5.015279 5.283466 2.416859 6.500785 6.371451 1.407790 2.839201 0.000000 5.388125 4.165899 4.479232 5.207453 4.720513 6.307279 5.130811 2.463184 2.828958 5.702071 4.805773 2.422618 7.146706 5.384934 2.848259 1.407491 2.470856 0.000000 4.438850 4.674740 5.362949 5.362498 4.907726 5.995837 5.612607 1.411284 2.399504 5.831103 5.483153 2.782116 7.305045 6.347452 2.447205 2.441590 1.420887 1.420583 0.000000 1.863187 8.178902 8.584861 8.945424 2.374292 2.429511 9.009899 2.322092 1.299142 9.251401 8.553196 6.308418 10.636857 9.210816 6.018205 5.533944 4.753622 4.126928 3.604348 0.000000 2.823538 9.234730 9.448034 10.131048 1.390971 1.252651 10.043046 3.714449 2.464165 10.413167 9.443533 7.418822 11.770367 9.927098 7.308893 6.456854 6.121117 5.076291 4.862144 1.489315 0.000000 5.260677 10.083286 9.926981 11.216155 1.499985 2.751710 10.850629 5.573126 4.223978 11.495407 10.048049 8.463239 12.791920 10.175496 8.724296 7.234816 7.766656 6.048163 6.369021 3.755445 2.437945 0.000000 6.483761 9.793692 9.411531 11.050297 2.423851 4.240697 10.539213 6.177985 4.892566 11.357333 9.661857 8.356984 12.608241 9.564836 8.857468 7.018470 8.100526 6.037591 6.680480 4.786685 3.709562 1.523826 0.000000 9.057503 3.266198 4.673225 3.603992 9.569663 10.797196 2.175901 6.395286 7.372627 1.114267 2.684284 3.472954 2.196911 4.192018 3.443744 4.467293 4.420922 5.259405 5.229473 8.506495 9.691672 10.888338 10.859782 0.000000 9.937163 2.689437 4.165291 2.294475 10.499121 11.781057 2.107012 7.159798 8.219210 1.104993 3.411778 3.604576 2.170228 4.632269 3.599491 4.870017 4.880995 5.882650 5.878797 9.407804 10.642042 11.842590 11.757246 1.801536 0.000000 10.046230 3.762928 4.381999 4.850438 9.542074 11.140113 2.079435 7.309313 7.919099 2.543421 1.107172 4.271839 2.802850 2.172206 4.970006 4.638148 5.869462 5.592857 6.134906 9.087924 9.986056 10.639572 10.302498 2.571135 3.609428 0.000000 8.531447 2.934208 3.500077 4.315249 7.883659 9.537715 2.177092 5.705063 6.253773 2.962215 1.114932 2.823509 3.953250 2.202464 3.698418 2.921104 4.456294 3.838465 4.506337 7.462663 8.351067 9.019734 8.713058 2.742633 3.764421 1.773463 0.000000 11.439286 4.901960 6.157483 4.746162 12.078690 13.284147 3.438106 8.867882 9.883435 2.179355 4.201830 5.744404 1.105666 5.383930 5.709557 6.821856 6.779188 7.740322 7.712838 10.997081 12.196689 13.377756 13.298350 2.521748 2.506391 3.690797 4.776882 0.000000 12.067005 4.220294 5.133825 4.185427 12.216130 13.673881 2.709038 9.264309 10.186047 2.181358 3.658342 5.563167 1.102585 4.441831 5.906541 6.562550 7.163488 7.714451 7.969541 11.394229 12.511990 13.448480 13.181513 3.108508 2.500075 3.388489 4.539118 1.795832 0.000000 11.418945 4.641287 5.576734 5.054485 11.484022 12.897555 2.779084 8.749508 9.577104 2.208499 3.007182 5.527932 1.104993 3.980587 5.868467 6.317967 6.918715 7.304959 7.563416 10.724593 11.774919 12.670840 12.437206 2.572987 3.106107 2.252203 3.768540 1.787634 1.788866 0.000000 10.475079 4.428642 4.112474 5.923041 8.964997 10.916309 3.477030 7.731554 7.971915 4.650057 2.178056 4.891631 5.044709 1.106083 6.040951 4.607726 6.811842 5.581984 6.606800 9.140303 9.731982 9.809639 9.142448 4.809548 5.532744 2.504776 2.521685 6.058663 5.275667 4.511260 0.000000 11.513211 3.930412 3.615434 5.156692 10.323991 12.242884 2.764223 8.610149 9.051727 3.999906 2.177678 5.056872 4.129781 1.103309 6.178615 5.188053 7.237042 6.413612 7.332529 10.290731 11.026015 11.260281 10.613382 4.558695 4.759057 2.508489 3.112066 5.224296 4.018907 3.759124 1.795443 0.000000 10.259984 3.125205 2.402121 4.641873 8.839298 10.839991 2.836930 7.332430 7.669837 4.298195 2.195188 3.919730 5.001044 1.102059 5.233037 3.739036 6.177488 4.977835 6.065848 8.923566 9.602746 9.765915 9.090795 4.693052 4.890259 3.100271 2.587695 6.066238 5.029575 4.846486 1.798357 1.780320 0.000000 7.296900 2.944750 4.395903 2.640255 8.343461 9.362412 3.831274 4.614329 5.819551 3.484115 4.611955 2.175190 4.944936 5.822150 1.094607 3.454555 2.185980 3.941947 3.448621 6.935180 8.279601 9.784322 9.946611 3.204436 2.994123 5.160963 4.204391 5.158653 5.456562 5.627639 6.548425 6.425293 5.706628 0.000000 7.561313 2.957358 2.631409 4.395784 6.262520 8.180921 3.932016 4.641959 4.916831 4.997891 3.564624 2.173472 6.311150 3.662897 3.452862 1.094991 3.933332 2.184796 3.444070 6.190237 6.928368 7.349952 6.905067 4.944057 5.274603 4.578308 2.930614 7.142916 6.637770 6.419184 3.999391 4.628210 2.992882 4.342265 0.000000 4.886497 5.014403 6.177328 5.069829 6.724812 7.270825 5.857833 2.661067 4.009131 5.552188 6.148598 3.414830 6.972529 7.335587 2.172365 3.935434 1.096342 3.463604 2.190017 4.873719 6.330605 8.223414 8.726971 4.881959 5.318322 6.627175 5.352431 7.088240 7.680277 7.446880 7.782006 8.163869 7.203067 2.521021 5.029385 0.000000 5.253331 5.037968 5.089691 6.186495 3.815737 5.640060 5.940331 2.691412 2.495696 6.624629 5.420283 3.425800 8.016660 5.784544 3.940690 2.185237 3.452674 1.092765 2.174871 3.710498 4.387824 5.057645 4.958588 6.179731 6.883549 6.196575 4.432815 8.657221 8.578106 8.077361 5.810857 6.852941 5.328441 5.034315 2.542065 4.355082 0.000000 2.551419 6.648673 7.452691 7.082594 4.690389 4.890930 7.495325 1.031393 2.059735 7.443645 7.377812 4.783520 8.855641 8.351969 4.031556 4.565053 2.629450 3.395265 2.126535 2.556054 4.044268 6.171008 6.944289 6.678906 7.424255 7.874079 6.369150 9.067992 9.623383 9.125067 8.533659 9.340090 8.150521 4.750142 5.537197 2.412866 3.718514 0.000000 5.354363 10.722827 10.555767 11.769798 2.122396 2.663761 11.622109 6.011215 4.684067 12.253781 10.906359 9.078117 13.599693 11.048844 9.271803 7.886649 8.261803 6.672493 6.896398 4.054016 2.673152 1.104894 2.201579 11.660294 12.527224 11.542118 9.879466 14.169540 14.238756 13.538870 10.741829 12.130306 10.579904 10.308914 8.036472 8.647686 5.721165 6.516930 0.000000 5.395533 10.689407 10.613215 11.846914 2.121855 2.711520 11.305258 6.011729 4.682115 11.882393 10.421629 9.046469 13.120537 10.593239 9.255294 7.848712 8.254872 6.641819 6.882609 4.072961 2.699750 1.105051 2.201508 11.205727 12.291671 10.916434 9.374809 13.668064 13.835457 12.934426 10.148914 11.681096 10.283162 10.303561 7.996532 8.655397 5.686462 6.531447 1.790509 0.000000 7.385337 10.796344 10.335279 12.081654 3.396455 4.878770 11.514417 7.267519 5.967797 12.372534 10.590348 9.412154 13.592626 10.403396 9.948785 8.056015 9.205338 7.119665 7.785410 5.769006 4.567515 2.161465 1.105193 11.888690 12.797724 11.215896 9.669601 14.304076 14.151638 13.383128 9.922682 11.428475 9.925351 11.039348 7.876311 9.829098 6.034637 8.010048 2.549212 2.550090 0.000000 6.619687 9.310004 8.829196 10.526484 2.677323 4.651574 10.214949 6.030786 4.819252 11.098179 9.440513 7.934610 12.396111 9.292301 8.493089 6.589542 7.810686 5.685701 6.412847 4.876668 3.982660 2.177797 1.103121 10.682924 11.426792 10.176579 8.532203 13.119437 12.900691 12.296149 8.966661 10.321412 8.708675 9.573964 6.423489 8.485109 4.616126 6.844785 2.549534 3.115087 1.790474 0.000000 6.654998 9.273680 8.899755 10.614866 2.678867 4.680344 9.855122 6.033761 4.819783 10.688988 8.878193 7.900730 11.870674 8.747516 8.477500 6.546419 7.805838 5.652144 6.400524 4.894576 4.002323 2.178682 1.103230 10.187176 11.170366 9.463102 7.944603 12.578422 12.456285 11.629420 8.248833 9.791321 8.347470 9.570626 6.375598 8.495437 4.575538 6.860997 3.115765 2.549582 1.790419 1.790349 0.000000 0.3802670 0.0756110 0.0686885 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= 269 269 269 269 269 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 86446 LenC2= 13236 LenP2D= 39376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.04D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 269 269 270 270 270 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1866.23958137646 -1865.40690354478 0.832677831682 -1866.44197773945 -1.035074194675 -1866.91185960584 -0.469881866386 -1866.96165650391 -0.049796898074 -1867.01782125732 -0.056164753409 -1867.02504711651 -0.007225859190 -1867.02721967971 -0.002172563194 -1867.02743949537 -0.000219815660 -1867.02745399025 -0.000014494881 -1867.02746087784 -0.000006887587 -1867.02729588296 0.000164994879 -1867.02729677282 -0.000000889857 -1867.02729679133 -0.000000018513 -1867.02729816405 -0.000001372719 -1867.02729822370 -0.000000059651 -1867.02729822652 -0.000000002816 -1867.02729822658 -0.000000000070 -1867.02729822662 -0.000000000035 -1867.02729822663 -0.000000000005 -1867.02729823 20 1.862582088814e+03 -8.846292729620e+03 2.890378427757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 402653184 MDV= 402484451 LenX= 402484451 LenY= 402402214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.20737646e+00 1.47627101e+00 -2.43119168e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016845240 -0.043454361 -0.043038093 -0.054758387 0.048956745 -0.075755942 0.011165110 0.068542499 0.150993128 0.081867312 -0.135960439 -0.043444456 0.006112446 0.007029012 -0.014476713 -0.034135441 -0.004282272 0.043830265 0.010974602 0.032877384 -0.038772645 0.033295390 -0.004426848 0.000243065 -0.003686001 -0.001203205 -0.003010604 0.006000510 -0.007514755 0.007561415 0.003382392 -0.005940925 0.019435089 -0.038678168 -0.007322779 -0.007727160 0.007573420 0.001497262 -0.007407712 0.005996950 0.009616696 0.004122996 0.000335723 -0.006259675 -0.008667219 -0.005154724 0.006658288 0.003861644 0.002662928 -0.007758314 -0.008013987 0.001628457 0.013089290 0.012171062 -0.015610084 0.002731982 0.001633212 0.001687326 0.042498078 0.038503455 0.040385600 -0.018296677 -0.027732668 -0.025658057 0.026853292 0.006993275 0.005749819 -0.000398885 -0.006816615 -0.010523695 0.001307971 -0.004353150 0.000464170 -0.007302581 0.002205727 0.001129218 -0.003912706 -0.009853730 -0.010463887 0.000714008 0.006171145 -0.000348547 -0.001627183 -0.007390634 0.003923408 -0.002080453 0.002772718 -0.001411859 0.006908317 0.000978551 -0.001095297 0.008780677 0.002163359 0.004710018 -0.000371682 -0.003628914 -0.001281252 -0.004788929 0.003968693 0.005904219 -0.003602138 0.000269377 0.003964385 0.001459092 0.005506874 -0.001945745 -0.004443654 -0.004148810 -0.006199140 -0.000518548 -0.000627888 -0.003232429 -0.008150882 -0.007928013 0.000039764 -0.001599941 0.007519640 -0.004745360 -0.004921829 0.003913303 -0.004592780 0.003256585 0.002675694 0.004602760 0.004519318 0.000826140 -0.003189834 -0.001156837 -0.005524873 0.150993128 0.026311249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1867.12262098308 -1867.12263470769 -0.000013724607 -1867.12263117813 0.000003529556 -1867.12263500648 -0.000003828351 -1867.12263511667 -0.000000110189 -1867.12263513072 -0.000000014049 -1867.12263513408 -0.000000003354 -1867.12263513479 -0.000000000715 -1867.12263513480 -0.000000000012 -1867.12263513477 0.000000000034 -1867.12263513 10 1.860023872725e+03 -8.726213341766e+03 2.832358716584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 402653184 MDV= 402484451 LenX= 402484451 LenY= 402402214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.730018 -88.294863 -18.820203 -18.777315 -18.765380 -18.764522 -14.109345 -14.094637 -14.039637 -10.054150 -10.020959 -9.994593 -9.968599 -9.964543 -9.950366 -9.948730 -9.948139 -9.943477 -9.940476 -9.938467 -9.904862 -9.898094 -9.885057 -9.208477 -7.886091 -7.033799 -7.020821 -7.020546 -5.906131 -5.903844 -5.903425 -1.025561 -1.000622 -0.972895 -0.947289 -0.881304 -0.854592 -0.844278 -0.811293 -0.776421 -0.728016 -0.719832 -0.711238 -0.703548 -0.670649 -0.651792 -0.625229 -0.609362 -0.581675 -0.574804 -0.567360 -0.552402 -0.533418 -0.523299 -0.508157 -0.480222 -0.457366 -0.452498 -0.446585 -0.442530 -0.434842 -0.433678 -0.429109 -0.415681 -0.412460 -0.411944 -0.396768 -0.394135 -0.391115 -0.383618 -0.369253 -0.366403 -0.361456 -0.360558 -0.346931 -0.344618 -0.340407 -0.332664 -0.329009 -0.317442 -0.317137 -0.314393 -0.311055 -0.300809 -0.288955 -0.285430 -0.269483 -0.266692 -0.255663 -0.245812 -0.243984 -0.241070 -0.236318 -0.222580 -0.209107 -0.121116 -0.094131 -0.077025 -0.071171 -0.056526 -0.018453 -0.004774 0.001301 0.010175 0.035396 0.047932 0.069589 0.073102 0.077095 0.080861 0.090591 0.092331 0.095370 0.097952 0.102591 0.112082 0.122319 0.130238 0.137121 0.145352 0.149325 0.153607 0.158539 0.161983 0.163836 0.168115 0.171282 0.177471 0.178948 0.179482 0.181883 0.187650 0.189270 0.193015 0.196170 0.209749 0.218981 0.223043 0.237142 0.241039 0.249259 0.259476 0.261751 0.270975 0.272181 0.280166 0.281922 0.288099 0.289765 0.294443 0.296423 0.299683 0.306272 0.311554 0.319684 0.327233 0.332790 0.336623 0.342416 0.349923 0.353300 0.368267 0.370299 0.374221 0.379253 0.385556 0.389155 0.392951 0.397854 0.412933 0.420113 0.433817 0.438076 0.450800 0.451054 0.459034 0.469310 0.471498 0.487447 0.494486 0.507926 0.512363 0.531480 0.548799 0.558753 0.578915 0.583202 0.590637 0.594361 0.604955 0.623136 0.634323 0.643243 0.648767 0.667354 0.669651 0.678453 0.691703 0.707830 0.712547 0.727540 0.729393 0.740583 0.780360 0.788975 0.803312 0.809167 0.830397 0.845700 0.846529 0.859620 0.866470 0.886005 0.889843 0.903874 0.911058 0.912378 0.923688 0.933831 0.943148 0.947452 0.958549 0.980748 0.985324 0.993963 1.014217 1.025870 1.047237 1.055101 1.063668 1.066251 1.070927 1.081971 1.104966 1.108137 1.121588 1.130120 1.150346 1.157330 1.172479 1.184372 1.236561 1.241924 1.255819 1.264416 1.315762 1.356169 1.372104 1.394976 1.447132 1.493653 1.497267 1.563550 1.642996 1.722646 5.077493 5.114794 5.160550 5.852812 5.885401 5.899285 7.413560 8.766037 22.248203 22.284429 22.476817 22.493181 22.510392 22.537564 22.539608 22.561448 22.595793 22.608179 22.626098 22.638124 22.684428 22.742978 31.410846 31.467297 31.502491 41.447013 41.451095 41.492086 41.527786 191.657492 217.661566 137.016959 121.098119 29.115686 29.117028 29.118750 29.118556 22.044995 22.045256 22.048723 15.957320 15.955349 15.956394 15.959773 15.953416 15.954684 15.954697 15.954528 15.958652 15.954444 15.958476 15.956511 15.957089 15.956659 21.398794 18.407086 20.480451 20.497919 20.497727 17.468494 17.475479 17.477340 2.449824 2.096762 2.567281 2.807747 2.841490 1.917556 1.857826 1.824714 2.709999 1.769842 1.626947 1.769956 1.431469 1.892607 1.732568 2.015959 1.634020 1.802141 1.454887 1.675913 1.643909 1.452436 1.502962 1.775186 1.566325 1.846646 1.222774 1.573476 1.819953 1.267099 1.262659 1.423708 1.214490 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-0.09407 -0.06079 -0.10629 0.12608 0.04551 0.02121 -0.03562 -0.12170 0.01007 -0.18027 -0.10818 0.03709 0.18985 0.01673 -0.07748 0.05913 -0.02908 -0.04337 -0.38055 -0.48601 -0.06488 0.74791 0.39068 0.61919 0.29960 0.05616 0.10368 -0.28630 -0.65662 -0.46930 0.33046 0.11938 0.36960 -0.49054 0.23505 0.18985 0.11219 -0.30549 1.67210 -0.60172 -0.75400 -1.03958 0.09650 -0.01327 0.08610 0.08586 0.15248 -0.01490 0.08195 0.07894 0.04459 -0.09957 0.06225 -0.21379 0.05873 -0.00438 0.00985 -0.11115 -0.01861 -0.01001 0.02161 0.04303 -0.01394 -0.00276 0.08375 0.00030 -0.00006 0.00083 0.00563 -0.02122 0.01097 -0.00222 -0.02120 -0.00484 -0.03101 -0.09151 -0.00076 -0.00157 0.00099 0.00351 -0.01768 0.00661 -0.13452 -0.00007 -0.00034 0.00070 0.00132 0.00179 -0.00002 0.00225 0.00009 0.00006 -0.00357 -0.00302 -0.00044 -0.00409 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74386 1.22398 0.97496 1.01016 1.09452 0.91737 1.80187 1.78835 1.79655 0.22726 0.22874 0.22823 0.91274 0.73602 0.83922 0.94687 0.70063 0.86736 0.74106 1.22733 0.97840 1.00462 1.13790 0.60909 1.79667 1.79633 1.79733 0.20942 0.20839 0.20941 0.69438 0.70011 0.69865 0.45788 0.31472 0.44589 1.13285 0.85890 0.97956 1.01728 1.23793 1.05332 0.97361 0.49947 0.41078 0.36399 1.13286 0.85890 0.97943 1.01505 1.15059 0.89890 1.21353 0.45445 0.33402 0.49981 1.13243 0.85923 0.95561 0.89745 1.16323 1.05087 1.19252 0.37270 0.23907 0.39167 1.13256 0.85911 0.98019 0.85684 1.07383 1.22197 1.07143 0.23401 0.41489 0.37620 1.15990 0.83031 0.86187 0.88147 1.03162 0.89724 0.92671 0.33593 0.12784 0.20208 1.15911 0.83111 0.82537 0.75752 0.93818 1.02165 1.14269 0.11970 0.23558 0.38146 1.15976 0.83024 0.89692 0.70841 0.90519 1.05251 0.95269 -0.10339 0.20734 0.24695 1.17433 0.81426 0.73415 0.62866 0.89753 0.89005 0.84196 0.11951 0.15721 0.09251 1.17435 0.81424 0.73473 0.63268 0.90145 0.81455 0.90859 0.17567 0.05172 0.14892 1.17443 0.81393 0.74399 0.60728 0.80886 0.90651 0.85913 -0.00922 0.06584 0.16789 1.17426 0.81435 0.72696 0.68034 0.87347 0.91464 0.91542 0.14663 0.19867 0.20327 1.17423 0.81435 0.72576 0.68755 0.93200 0.87016 0.91251 0.22535 0.14122 0.17648 1.17439 0.81405 0.75578 0.53940 0.93946 0.88606 0.78703 0.05860 0.09451 0.14393 1.17439 0.81401 0.75521 0.54900 0.90107 0.90372 0.80538 -0.08703 0.17584 0.20690 1.17432 0.81412 0.74653 0.56037 0.90243 0.89674 0.83152 0.08355 0.16833 0.23901 1.17433 0.81410 0.75056 0.55892 0.94129 0.87798 0.80972 0.10879 0.13546 0.18436 1.17440 0.81410 0.77182 0.28938 0.82994 0.91299 0.82918 -0.07609 -0.12827 0.08785 1.17449 0.81404 0.75751 0.70042 0.88897 0.79401 0.84403 0.09623 0.12087 0.20394 1.17456 0.81409 0.80571 0.14396 0.88665 0.80702 0.77531 0.04315 0.03294 0.12248 1.17445 0.81422 0.75192 0.60325 0.79083 0.83182 0.94852 0.08387 0.06880 0.15157 1.17421 0.81437 0.72626 0.68299 0.91984 0.89010 0.91261 0.19669 0.15967 0.19274 0.51350 0.28662 0.50714 0.22574 0.51220 0.25492 0.51126 0.26013 0.50802 0.27529 0.50755 0.24680 0.51180 0.28059 0.50905 0.29260 0.50813 0.26149 0.50560 0.23537 0.50699 0.21079 0.50656 0.20681 0.51225 0.24676 0.50784 0.19907 0.48310 0.21270 0.51228 0.25221 0.51261 0.25354 0.50666 0.27798 0.50836 0.25795 0.50856 0.26001 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl S O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.038683 0.972417 -0.527681 -0.537537 -0.254775 -0.221039 -0.254971 -0.412364 0.143378 -0.350170 -0.356903 -0.138640 -0.648004 -0.659625 -0.193208 -0.198509 -0.416934 -0.355521 0.494700 -0.394503 0.394138 -0.219259 -0.669483 0.199875 0.267117 0.232876 0.228607 0.216687 0.245644 0.207617 0.198350 0.230375 0.259024 0.282220 0.286637 0.240991 0.293090 0.304202 0.235518 0.233852 0.215364 0.233697 0.231437 0.00000 -7.33234397e-01 7.29423502e-01 -1.75200380e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8637 1.8540 -4.4531 5.1712 -180.4552 -139.7811 -158.4136 -10.6591 -36.1888 3.5179 -20.9052 19.7689 1.1364 -10.6591 -36.1888 3.5179 38.5308 -4.6534 62.5361 -33.1522 137.9137 5.0794 -18.4613 -5.2786 9.9639 -3.3076 -16948.1718 -2399.4658 -1405.7277 -1084.3826 -1384.8630 -454.1476 -291.4484 -385.3859 -356.3188 -2921.4387 -2981.3762 -634.1348 -117.9374 -166.1919 -171.3044 0 -1867.1226351 3.441E-9 2.063E-5 -15.5425117,14.6976572,0.8448545,-7.9247563,-26.9054793,2.6154697 C01 [X(C14H20Cl1N3O4S1)] -0.7332344 0.7294235 -1.7520038 @ 0.000015309 0.000049017 0.000030258 -0.000010861 -0.000017046 -0.000061324 -0.000009348 0.000036443 0.000047835 0.000009744 -0.000015940 0.000003122 -0.000024779 -0.000022240 -0.000031364 0.000009507 -0.000001380 0.000001203 0.000019738 -0.000017585 0.000058948 0.000034650 -0.000036785 -0.000026041 0.000009735 0.000055732 0.000032894 0.000013132 -0.000025736 -0.000044844 -0.000043742 0.000029994 -0.000025295 -0.000000860 0.000024760 0.000009817 -0.000020032 -0.000002046 0.000013811 0.000013585 -0.000008601 0.000006243 -0.000006743 -0.000016040 -0.000014351 0.000014708 -0.000009591 0.000001837 0.000024354 0.000002400 0.000004275 -0.000005575 -0.000010813 0.000004295 -0.000039688 0.000012192 -0.000001880 -0.000029777 -0.000091715 -0.000059999 0.000017311 0.000041565 0.000041597 -0.000010640 0.000001036 -0.000010057 0.000000921 0.000001090 0.000002680 0.000005468 0.000003646 -0.000000995 0.000001146 0.000006597 0.000003624 0.000002232 -0.000002091 0.000002598 0.000018088 -0.000003053 0.000000383 -0.000000871 0.000003530 0.000001221 0.000001604 0.000001059 -0.000003563 0.000003410 0.000000114 -0.000000665 -0.000002639 0.000004241 0.000000960 -0.000005445 0.000005919 -0.000004937 -0.000000043 -0.000000276 -0.000004813 -0.000000250 0.000004997 0.000006772 -0.000003194 0.000000860 0.000000126 -0.000003530 0.000001615 -0.000002048 -0.000000212 0.000001984 -0.000001315 -0.000007039 -0.000000573 0.000013847 0.000002679 -0.000002966 0.000004550 0.000008252 -0.000001178 0.000003708 0.000003579 -0.000002430 -0.000003703 -0.000003031 -0.000002094 0.000000398 -0.000000853 0.000001388 0.000000191 341.68549999999976 AuxInfo=1/0/N:13,14,23,10,11,22,17,18,15,16,19,12,20,21,1,8,9,7,6,3,4,5,2/E:(1,2)(4,5)(7,8)(9,10)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1,21.1/rA:43ClSO1O1OO1NNN2CCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;s8;s7;s7;s2;s10;s11;s12;s12;s15;s16;s8s17s18;s1s9;s5s6s20;s5;s22;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s8;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000178836 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H20ClN3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.68549999999976 0 1 AuxInfo=1/0/N:13,14,23,10,11,22,17,18,15,16,19,12,20,21,1,8,9,7,6,3,4,5,2/E:(1,2)(4,5)(7,8)(9,10)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1,21.1/rA:43ClSO1O1OO1NNN2CCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;s8;s7;s7;s2;s10;s11;s12;s12;s15;s16;s8s17s18;s1s9;s5s6s20;s5;s22;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s8;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13149.inp" -scrdir="/scratch/" chk=000178836-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000178836 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 35 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000275 0.000056 0.108963 0.026132 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.543338e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2166.7081840003 286 656 286 95 95 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.68549999999976 AuxInfo=1/0/N:13,14,23,10,11,22,17,18,15,16,19,12,20,21,1,8,9,7,6,3,4,5,2/E:(1,2)(4,5)(7,8)(9,10)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1,21.1/rA:43ClSO1O1OO1NNN2CCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;s8;s7;s7;s2;s10;s11;s12;s12;s15;s16;s8s17s18;s1s9;s5s6s20;s5;s22;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s8;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.100890 0.000000 9.751020 1.624580 0.000000 9.611866 1.630133 2.850998 0.000000 4.070099 8.844202 8.841854 9.900777 0.000000 3.039888 10.454673 10.695231 11.307242 2.340125 0.000000 9.904368 1.923520 2.859506 2.828888 9.646111 11.245173 0.000000 3.034094 6.085634 6.732435 6.715892 4.073154 4.751221 6.964615 0.000000 2.775032 6.893097 7.291203 7.710571 2.724076 3.607074 7.753530 1.350391 0.000000 9.887494 2.802056 4.137665 3.017276 10.202047 11.559552 1.496360 7.100399 8.059793 0.000000 9.604505 2.835690 3.318012 4.132501 8.941817 10.638363 1.498446 6.739464 7.328230 2.522232 0.000000 7.211734 1.892804 2.821539 2.828131 7.142001 8.620742 3.101677 4.193121 5.033277 3.618729 3.402887 0.000000 11.249349 4.122640 5.231172 4.225462 11.538689 12.902079 2.478492 8.535758 9.468666 1.542092 3.236054 5.132054 0.000000 10.467873 3.477525 3.203907 4.913196 9.226741 11.142316 2.531217 7.589845 7.980619 3.845229 1.537601 4.257535 4.320980 0.000000 6.572800 2.842211 4.075605 3.096634 7.298773 8.430136 3.848407 3.722172 4.845267 3.824113 4.315373 1.406358 5.351147 5.426550 0.000000 6.738034 2.852885 3.093921 4.078637 5.995479 7.696079 3.909971 3.739249 4.235445 4.686666 3.712557 1.407407 6.118231 4.222508 2.470952 0.000000 5.177196 4.155730 5.203549 4.477394 6.291278 7.182549 5.082026 2.431550 3.675942 5.015279 5.283466 2.416859 6.500785 6.371450 1.407790 2.839200 0.000000 5.388125 4.165899 4.479231 5.207453 4.720513 6.307279 5.130810 2.463184 2.828958 5.702071 4.805773 2.422619 7.146706 5.384934 2.848259 1.407491 2.470856 0.000000 4.438850 4.674740 5.362948 5.362498 4.907726 5.995837 5.612607 1.411284 2.399504 5.831103 5.483153 2.782116 7.305045 6.347451 2.447205 2.441590 1.420887 1.420583 0.000000 1.863187 8.178901 8.584860 8.945424 2.374292 2.429511 9.009898 2.322091 1.299142 9.251401 8.553196 6.308418 10.636857 9.210815 6.018204 5.533944 4.753622 4.126928 3.604347 0.000000 2.823538 9.234730 9.448033 10.131049 1.390970 1.252650 10.043046 3.714449 2.464165 10.413167 9.443533 7.418823 11.770367 9.927098 7.308892 6.456854 6.121117 5.076291 4.862144 1.489315 0.000000 5.260677 10.083285 9.926981 11.216155 1.499986 2.751710 10.850629 5.573127 4.223978 11.495407 10.048049 8.463239 12.791921 10.175496 8.724296 7.234817 7.766656 6.048163 6.369021 3.755445 2.437945 0.000000 6.483762 9.793692 9.411530 11.050297 2.423852 4.240697 10.539212 6.177985 4.892566 11.357332 9.661857 8.356984 12.608241 9.564836 8.857467 7.018469 8.100526 6.037591 6.680479 4.786686 3.709562 1.523827 0.000000 9.057503 3.266198 4.673224 3.603991 9.569662 10.797196 2.175900 6.395286 7.372626 1.114267 2.684284 3.472953 2.196912 4.192018 3.443744 4.467292 4.420922 5.259405 5.229473 8.506494 9.691672 10.888338 10.859782 0.000000 9.937163 2.689437 4.165291 2.294475 10.499122 11.781057 2.107012 7.159799 8.219210 1.104992 3.411778 3.604576 2.170227 4.632269 3.599492 4.870018 4.880996 5.882651 5.878797 9.407804 10.642042 11.842590 11.757246 1.801536 0.000000 10.046230 3.762928 4.381999 4.850437 9.542074 11.140112 2.079434 7.309313 7.919099 2.543421 1.107172 4.271839 2.802850 2.172206 4.970005 4.638147 5.869461 5.592856 6.134906 9.087924 9.986055 10.639572 10.302498 2.571134 3.609428 0.000000 8.531448 2.934208 3.500077 4.315248 7.883659 9.537715 2.177092 5.705064 6.253774 2.962215 1.114932 2.823509 3.953249 2.202464 3.698417 2.921104 4.456294 3.838465 4.506337 7.462663 8.351067 9.019735 8.713058 2.742632 3.764421 1.773462 0.000000 11.439286 4.901959 6.157483 4.746161 12.078689 13.284146 3.438106 8.867882 9.883435 2.179355 4.201831 5.744404 1.105666 5.383929 5.709557 6.821856 6.779188 7.740322 7.712838 10.997080 12.196689 13.377756 13.298349 2.521748 2.506390 3.690797 4.776881 0.000000 12.067006 4.220294 5.133825 4.185426 12.216130 13.673881 2.709039 9.264309 10.186048 2.181359 3.658343 5.563167 1.102585 4.441831 5.906542 6.562550 7.163488 7.714452 7.969542 11.394229 12.511990 13.448481 13.181513 3.108508 2.500074 3.388489 4.539118 1.795832 0.000000 11.418945 4.641287 5.576734 5.054485 11.484022 12.897555 2.779084 8.749508 9.577104 2.208500 3.007182 5.527932 1.104993 3.980586 5.868467 6.317966 6.918715 7.304959 7.563415 10.724593 11.774919 12.670840 12.437205 2.572987 3.106106 2.252203 3.768539 1.787634 1.788867 0.000000 10.475079 4.428642 4.112473 5.923040 8.964996 10.916309 3.477030 7.731554 7.971915 4.650058 2.178055 4.891631 5.044710 1.106083 6.040951 4.607725 6.811842 5.581984 6.606800 9.140303 9.731982 9.809639 9.142447 4.809548 5.532744 2.504776 2.521685 6.058664 5.275668 4.511260 0.000000 11.513211 3.930412 3.615434 5.156692 10.323990 12.242883 2.764223 8.610149 9.051727 3.999906 2.177677 5.056872 4.129781 1.103309 6.178614 5.188053 7.237041 6.413612 7.332529 10.290730 11.026015 11.260280 10.613381 4.558694 4.759057 2.508489 3.112066 5.224296 4.018907 3.759123 1.795442 0.000000 10.259985 3.125206 2.402122 4.641873 8.839297 10.839990 2.836931 7.332431 7.669838 4.298196 2.195188 3.919731 5.001045 1.102059 5.233037 3.739036 6.177488 4.977835 6.065848 8.923566 9.602746 9.765915 9.090795 4.693052 4.890259 3.100271 2.587696 6.066238 5.029576 4.846487 1.798356 1.780320 0.000000 7.296900 2.944750 4.395902 2.640255 8.343461 9.362412 3.831273 4.614329 5.819551 3.484114 4.611955 2.175189 4.944936 5.822149 1.094607 3.454554 2.185980 3.941947 3.448621 6.935179 8.279602 9.784322 9.946611 3.204436 2.994123 5.160963 4.204390 5.158653 5.456562 5.627639 6.548425 6.425293 5.706628 0.000000 7.561313 2.957357 2.631408 4.395784 6.262520 8.180921 3.932016 4.641959 4.916831 4.997891 3.564624 2.173472 6.311150 3.662896 3.452861 1.094991 3.933332 2.184796 3.444070 6.190237 6.928368 7.349953 6.905067 4.944056 5.274603 4.578307 2.930614 7.142915 6.637769 6.419184 3.999390 4.628209 2.992881 4.342265 0.000000 4.886497 5.014403 6.177327 5.069829 6.724812 7.270825 5.857833 2.661068 4.009132 5.552187 6.148598 3.414830 6.972529 7.335586 2.172365 3.935434 1.096343 3.463604 2.190018 4.873719 6.330606 8.223414 8.726971 4.881958 5.318322 6.627175 5.352431 7.088240 7.680277 7.446880 7.782006 8.163868 7.203067 2.521021 5.029385 0.000000 5.253331 5.037968 5.089691 6.186495 3.815737 5.640060 5.940330 2.691413 2.495696 6.624628 5.420283 3.425800 8.016660 5.784543 3.940690 2.185237 3.452673 1.092765 2.174871 3.710498 4.387824 5.057646 4.958588 6.179730 6.883549 6.196574 4.432816 8.657220 8.578106 8.077360 5.810856 6.852941 5.328440 5.034315 2.542065 4.355082 0.000000 2.551420 6.648673 7.452691 7.082593 4.690389 4.890930 7.495324 1.031393 2.059735 7.443644 7.377812 4.783520 8.855641 8.351969 4.031556 4.565052 2.629449 3.395265 2.126535 2.556054 4.044269 6.171009 6.944289 6.678905 7.424255 7.874078 6.369151 9.067992 9.623383 9.125066 8.533659 9.340090 8.150521 4.750142 5.537197 2.412866 3.718514 0.000000 5.354364 10.722826 10.555766 11.769798 2.122396 2.663761 11.622108 6.011214 4.684067 12.253781 10.906358 9.078117 13.599693 11.048843 9.271803 7.886649 8.261802 6.672493 6.896397 4.054016 2.673152 1.104893 2.201579 11.660293 12.527224 11.542117 9.879466 14.169540 14.238756 13.538869 10.741828 12.130305 10.579904 10.308914 8.036472 8.647686 5.721165 6.516930 0.000000 5.395533 10.689407 10.613214 11.846914 2.121854 2.711519 11.305258 6.011728 4.682115 11.882393 10.421629 9.046469 13.120537 10.593239 9.255293 7.848712 8.254871 6.641819 6.882608 4.072961 2.699750 1.105051 2.201509 11.205726 12.291671 10.916433 9.374810 13.668063 13.835457 12.934426 10.148914 11.681095 10.283162 10.303561 7.996533 8.655397 5.686462 6.531447 1.790509 0.000000 7.385337 10.796344 10.335279 12.081655 3.396456 4.878771 11.514417 7.267519 5.967798 12.372534 10.590348 9.412155 13.592627 10.403396 9.948785 8.056016 9.205338 7.119666 7.785411 5.769007 4.567516 2.161466 1.105194 11.888690 12.797724 11.215896 9.669602 14.304077 14.151639 13.383128 9.922682 11.428474 9.925351 11.039348 7.876312 9.829099 6.034638 8.010049 2.549212 2.550091 0.000000 6.619688 9.310004 8.829195 10.526484 2.677324 4.651574 10.214948 6.030786 4.819252 11.098178 9.440512 7.934611 12.396111 9.292300 8.493088 6.589542 7.810685 5.685700 6.412847 4.876668 3.982660 2.177796 1.103120 10.682924 11.426792 10.176578 8.532203 13.119436 12.900691 12.296148 8.966660 10.321411 8.708675 9.573964 6.423489 8.485109 4.616126 6.844785 2.549533 3.115086 1.790474 0.000000 6.654998 9.273679 8.899754 10.614866 2.678867 4.680344 9.855122 6.033761 4.819783 10.688987 8.878192 7.900730 11.870673 8.747515 8.477499 6.546419 7.805837 5.652143 6.400524 4.894575 4.002323 2.178682 1.103229 10.187175 11.170366 9.463101 7.944603 12.578421 12.456285 11.629419 8.248832 9.791320 8.347470 9.570625 6.375598 8.495437 4.575538 6.860997 3.115764 2.549582 1.790420 1.790348 0.000000 C14H20ClN3O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.68549999999976 AuxInfo=1/0/N:13,14,23,10,11,22,17,18,15,16,19,12,20,21,1,8,9,7,6,3,4,5,2/E:(1,2)(4,5)(7,8)(9,10)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1,21.1/rA:43ClSO1O1OO1NNN2CCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;s8;s7;s7;s2;s10;s11;s12;s12;s15;s16;s8s17s18;s1s9;s5s6s20;s5;s22;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s8;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3802670 0.0756110 0.0686885 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= 17391 NPrTT= 86446 LenC2= 13236 LenP2D= 39376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.04D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 269 269 269 270 270 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1866.32781437981 -1863.84402138056 2.483792999255 -1863.11290781703 0.731113563529 -1864.94927058466 -1.836362767629 -1866.45610270301 -1.506832118353 -1866.74188929649 -0.285786593481 -1867.07625260377 -0.334363307279 -1867.07310194746 0.003150656309 -1867.08299830734 -0.009896359883 -1867.12171459703 -0.038716289689 -1867.12225133498 -0.000536737947 -1867.12236853113 -0.000117196147 -1867.12239506210 -0.000026530975 -1867.12240136611 -0.000006304008 -1867.12255753896 -0.000156172848 -1867.12254777730 0.000009761660 -1867.12256111472 -0.000013337423 -1867.12256131985 -0.000000205125 -1867.12256207468 -0.000000754831 -1867.12256222555 -0.000000150874 -1867.12256224440 -0.000000018847 -1867.12256224525 -0.000000000851 -1867.12256224552 -0.000000000266 -1867.12256224559 -0.000000000079 -1867.12256224556 0.000000000037 -1867.12256225 25 1.860024320751e+03 -8.726214388814e+03 2.832359321817e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267928 IEndB= 267928 NGot= 402653184 MDV= 402483979 LenX= 402483979 LenY= 402401742 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652464 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 1.12D+03 2.42D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 4.06D+02 5.42D+00. 129 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 1.49D+00 2.72D-01. 129 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.51D-03 5.09D-03. 94 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 4.23D-07 4.99D-05. 18 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 3.21D-11 4.93D-07. 2 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 5.43D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 630 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.383 -1.682 238.147 6.898 -4.561 153.093 712.346 -7.710 496.495 44.452 -17.374 294.352 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5785.900S 2017-09-13T03:47:09.000+02:00 -100.73002 -88.29486 -18.82020 -18.77732 -18.76537 -18.76452 -14.10934 -14.09464 -14.03963 -10.05415 -10.02096 -9.99459 -9.96860 -9.96453 -9.95035 -9.94872 -9.94813 -9.94347 -9.94046 -9.93847 -9.90486 -9.89809 -9.88505 -9.20848 -7.88609 -7.03380 -7.02082 -7.02055 -5.90613 -5.90384 -5.90342 -1.02556 -1.00062 -0.97289 -0.94729 -0.88130 -0.85459 -0.84427 -0.81129 -0.77642 -0.72802 -0.71983 -0.71124 -0.70355 -0.67065 -0.65179 -0.62523 -0.60936 -0.58167 -0.57480 -0.56736 -0.55240 -0.53341 -0.52330 -0.50816 -0.48022 -0.45736 -0.45250 -0.44658 -0.44253 -0.43484 -0.43368 -0.42911 -0.41568 -0.41246 -0.41194 -0.39676 -0.39413 -0.39111 -0.38361 -0.36925 -0.36639 -0.36145 -0.36056 -0.34693 -0.34462 -0.34040 -0.33266 -0.32901 -0.31744 -0.31714 -0.31439 -0.31105 -0.30080 -0.28895 -0.28543 -0.26948 -0.26669 -0.25566 -0.24581 -0.24398 -0.24107 -0.23632 -0.22258 -0.20911 -0.12111 -0.09413 -0.07702 -0.07117 -0.05652 -0.01845 -0.00476 0.00130 0.01019 0.03540 0.04793 0.06959 0.07312 0.07710 0.08086 0.09060 0.09234 0.09537 0.09796 0.10259 0.11208 0.12233 0.13025 0.13712 0.14535 0.14933 0.15361 0.15853 0.16199 0.16384 0.16811 0.17129 0.17748 0.17895 0.17948 0.18190 0.18766 0.18928 0.19302 0.19619 0.20975 0.21896 0.22307 0.23716 0.24108 0.24929 0.25953 0.26176 0.27099 0.27219 0.28016 0.28192 0.28811 0.28976 0.29446 0.29643 0.29969 0.30631 0.31157 0.31969 0.32723 0.33279 0.33663 0.34241 0.34994 0.35331 0.36829 0.37039 0.37422 0.37924 0.38556 0.38917 0.39300 0.39788 0.41293 0.42013 0.43382 0.43810 0.45080 0.45103 0.45901 0.46932 0.47149 0.48745 0.49449 0.50792 0.51238 0.53152 0.54881 0.55875 0.57891 0.58322 0.59062 0.59435 0.60496 0.62315 0.63436 0.64326 0.64877 0.66737 0.66967 0.67846 0.69168 0.70782 0.71253 0.72751 0.72940 0.74058 0.78038 0.78899 0.80333 0.80917 0.83039 0.84572 0.84655 0.85964 0.86648 0.88601 0.88983 0.90389 0.91105 0.91240 0.92369 0.93383 0.94315 0.94745 0.95858 0.98076 0.98533 0.99398 1.01423 1.02590 1.04723 1.05510 1.06366 1.06625 1.07093 1.08197 1.10499 1.10814 1.12158 1.13012 1.15036 1.15736 1.17248 1.18438 1.23661 1.24193 1.25581 1.26442 1.31577 1.35620 1.37214 1.39498 1.44711 1.49365 1.49727 1.56354 1.64303 1.72265 5.07748 5.11481 5.16055 5.85285 5.88540 5.89931 7.41357 8.76603 22.24821 22.28443 22.47682 22.49319 22.51040 22.53757 22.53962 22.56145 22.59580 22.60818 22.62610 22.63813 22.68444 22.74299 31.41085 31.46730 31.50249 41.44702 41.45110 41.49209 41.52779 191.65750 217.66157 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl S O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.038603 0.972430 -0.527658 -0.537577 -0.254765 -0.221056 -0.254979 -0.412341 0.143432 -0.350286 -0.356827 -0.138446 -0.648027 -0.659557 -0.193536 -0.198352 -0.417074 -0.355428 0.494705 -0.394652 0.394157 -0.219260 -0.669496 0.199878 0.267145 0.232854 0.228584 0.216695 0.245658 0.207615 0.198325 0.230363 0.259002 0.282252 0.286655 0.241026 0.293070 0.304197 0.235508 0.233869 0.215361 0.233699 0.231440 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S O O O O N N N C C C C C C C C C C C C C C -0.038603 0.972430 -0.527658 -0.537577 -0.254765 -0.221056 -0.254979 -0.108144 0.143432 0.116737 0.104611 -0.138446 0.021941 0.028133 0.088716 0.088302 -0.176047 -0.062358 0.494705 -0.394652 0.394157 0.250118 0.011004 0.00000 7.62127540e-01 -9.71227318e-03 1.88637986e+00 4.12382584e+02 -1.68209175e+00 2.38146622e+02 6.89839582e+00 -4.56074187e+00 1.53092728e+02 -12.2791 -7.3065 -0.8458 0.0027 0.0028 0.0029 6.5681 12.3712 23.9079 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.5928 11.7269 23.8817 33.2731 36.5755 51.3825 59.2936 68.7327 82.9886 98.2563 104.0274 113.8204 134.9343 144.7701 162.4893 171.8517 192.9180 203.2113 222.6305 228.6726 237.1396 243.2369 257.8399 264.6536 279.6697 295.2842 314.1468 324.8195 340.0423 364.2359 403.7012 412.6872 429.8528 437.7463 447.3790 481.2738 484.6891 507.6308 533.4876 588.7070 619.9705 679.4932 680.9476 698.6880 722.7564 726.5975 765.9085 784.5389 799.4421 803.4726 807.2960 828.3437 837.2302 844.2330 858.6556 925.3519 950.0710 959.8891 973.1773 987.2845 989.1170 1015.3529 1025.6759 1048.0749 1057.0072 1088.0369 1097.3921 1105.2325 1112.2101 1129.1650 1134.1635 1144.8912 1168.4686 1176.9520 1204.2905 1249.8090 1270.1877 1288.0673 1288.3147 1305.4063 1347.8268 1353.8658 1356.8595 1384.2565 1389.0798 1396.3180 1401.8425 1410.7312 1455.6018 1458.9845 1462.8726 1470.7855 1471.8676 1473.0719 1475.7959 1484.4757 1486.3608 1492.8385 1509.7223 1586.3507 1597.8521 1608.6530 1614.7208 2912.6032 2917.5271 2986.8804 2991.9460 2997.9855 3011.3650 3018.2075 3043.2700 3071.3013 3079.8604 3089.8969 3094.6210 3105.8437 3109.4107 3110.3304 3133.2218 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