Gaussian 09 GINC-KIMIK2106 CBGUSER 000131841 EM64L-G09RevD.01 15-Jul-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 347.70819999999975 0 1 AuxInfo=1/0/N:17,16,18,9,14,15,20,21,22,23,11,12,13,19,24,8,7,10,1,5,6,3,4,2/E:(5,6)(7,8)(9,10)(11,12)(22,23)/CRV:2.2,3.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,21.1,22.1,23.1/rA:39ClSO1O1OO1CC3CC3C3C3C3C3C3C2CC2C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s5s6s7;s8;s8;;s11s13;s12s13;s9;s13;s16;s18;s19;s19;s20;s21;s1s22s23;s7;s9;s9;s11;s12;s14;s15;s17;s17;s17;s5;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14560.inp" -scrdir="/scratch/" chk=000131841.chk nprocshared=8 mem=21GB #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 000131841 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 35 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 2 5 5 6 7 7 7 8 8 9 9 9 11 11 12 12 13 13 13 14 15 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 3 4 7 8 10 35 10 9 10 25 11 12 16 26 27 14 28 15 29 14 15 17 30 31 18 32 33 34 19 20 21 22 36 23 37 24 38 24 39 1.7208 1.4497 1.4498 1.7745 1.7659 1.3589 0.9809 1.2239 1.5299 1.5162 1.0988 1.385 1.385 1.4717 1.0973 1.0966 1.3949 1.0856 1.3949 1.0856 1.3946 1.395 1.4915 1.0868 1.0867 1.2011 1.0953 1.0954 1.0946 1.43 1.3943 1.3944 1.3948 1.0874 1.3949 1.0874 1.395 1.087 1.395 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 10 2 2 2 9 9 10 2 2 11 7 7 7 16 16 26 5 5 6 8 8 14 8 8 15 14 14 15 11 11 13 12 12 13 13 13 13 32 32 33 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 1 1 22 2 2 2 2 2 2 5 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 7 8 7 8 8 35 9 10 25 10 25 25 11 12 12 16 26 27 26 27 27 6 7 7 14 28 28 15 29 29 15 17 17 13 30 30 13 31 31 32 33 34 33 34 34 20 21 21 22 36 36 23 37 37 24 38 38 24 39 39 22 23 23 120.6363 108.4014 107.2053 107.445 108.1804 103.7191 111.8393 111.1931 110.9692 105.3442 112.7499 108.0702 108.1502 119.2552 119.3133 121.4315 113.058 109.8231 109.9369 108.8147 108.7506 106.2186 122.7187 111.9784 125.3028 119.2818 121.789 118.9277 119.2788 121.9418 118.7793 120.0011 120.015 119.9839 120.0064 119.3082 120.6854 120.0004 119.3181 120.6814 111.1569 111.1433 110.0632 106.988 108.687 108.7013 119.9688 119.9627 120.0685 119.9693 120.8944 119.1363 119.969 120.8767 119.1543 120.003 119.204 120.793 119.9981 119.2026 120.7993 119.9996 120.0083 119.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 A67 A68 9 16 9 16 16 18 16 18 18 19 18 19 5 35 5 35 -1 -1 -2 -2 179.5576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.5464 180.2091 180.3829 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 3 4 4 4 8 8 8 3 3 4 4 7 7 35 35 2 2 2 10 10 10 25 25 25 2 2 9 9 25 25 2 2 12 12 2 2 11 11 7 7 26 26 27 27 8 8 28 28 8 8 29 29 15 15 17 17 14 14 17 17 14 14 14 15 15 15 18 18 21 21 18 18 20 20 19 19 36 36 19 19 37 37 20 20 38 38 21 21 39 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 19 19 19 19 19 19 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 9 10 25 9 10 25 9 10 25 11 12 11 12 11 12 6 7 16 26 27 16 26 27 16 26 27 5 6 5 6 5 6 14 28 14 28 15 29 15 29 20 21 20 21 20 21 13 30 13 30 13 31 13 31 11 30 11 30 12 31 12 31 32 33 34 32 33 34 22 36 22 36 23 37 23 37 24 38 24 38 24 39 24 39 1 23 1 23 1 22 1 22 68.2569 -58.0973 -174.9114 -63.6162 170.0296 53.2155 -178.0331 55.6127 -61.2014 -155.431 24.5751 -23.8881 156.118 90.0019 -89.992 -0.0873 179.8286 174.5791 -63.6831 52.8412 -60.0551 61.6827 178.207 59.4257 -178.8365 -62.3122 -113.2409 66.6725 121.272 -58.8146 1.8376 -178.249 -179.9818 -0.4275 0.012 179.5664 179.989 0.0968 -0.0049 -179.897 -155.3258 24.3007 82.4529 -97.9206 -33.1309 146.4956 -0.0099 -179.994 -179.5771 0.4388 -0.0044 179.9202 179.8911 -0.1842 0.0008 179.9847 -179.9765 0.0074 0.0064 -179.9172 179.9837 0.0601 -30.245 -149.2949 90.2255 149.7777 30.7277 -89.7518 -179.987 0.0108 0.0007 179.9984 179.9902 -0.014 0.0025 179.9983 -0.01 179.9901 179.9922 -0.0077 0.0036 -179.9919 -179.9923 0.0122 179.9707 0.0161 -0.0294 -179.984 -179.9675 -0.0129 0.028 179.9825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83983 LenC2= 12769 LenP2D= 39046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.93D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00081 0.00355 0.00404 0.00582 0.00871 0.01335 0.01636 0.01758 0.02146 0.02152 0.02156 0.02156 0.02157 0.02158 0.02160 0.02163 0.02165 0.02171 0.02185 0.02194 0.02219 0.02239 0.02250 0.02301 0.02509 0.03340 0.03661 0.03886 0.04154 0.04738 0.05097 0.06172 0.06323 0.06918 0.07128 0.07262 0.07330 0.08706 0.09778 0.10097 0.12793 0.12956 0.15089 0.15567 0.15899 0.15947 0.15999 0.16000 0.16000 0.16002 0.16004 0.16008 0.16016 0.16017 0.16383 0.17360 0.17836 0.19358 0.21482 0.22005 0.22055 0.22469 0.22835 0.23669 0.23863 0.24415 0.24979 0.24995 0.25018 0.25583 0.25869 0.26723 0.28837 0.30633 0.31620 0.33719 0.33887 0.34064 0.34178 0.34205 0.34265 0.34679 0.35110 0.35121 0.35178 0.35184 0.35191 0.35219 0.35310 0.35321 0.35700 0.41360 0.42295 0.42419 0.42484 0.42953 0.44520 0.46443 0.46484 0.46496 0.46563 0.46864 0.47992 0.49662 0.50584 0.51450 0.53289 0.93072 0.94399 1.05027 RFO step: Lambda=-2.87131540D-09. 1 2 0.00052883 0.00000016 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.44401 3.08885 3.08858 3.88487 3.56333 2.64534 1.88150 2.36433 2.90322 2.83894 2.07722 2.65152 2.65345 2.78147 2.08890 2.09081 2.66817 2.06886 2.66935 2.06870 2.68551 2.68529 2.86748 2.07105 2.07088 2.33632 2.08579 2.08557 2.09224 2.71173 2.69374 2.69423 2.66357 2.06846 2.66342 2.06838 2.66278 2.06686 2.66296 2.06688 2.12023 1.84483 1.88560 1.82258 1.89385 1.88453 1.91326 1.82827 1.89332 1.73349 2.00381 2.01029 1.96399 2.05929 2.06167 2.16140 1.91631 1.90545 1.91012 1.93397 1.92497 1.87239 2.14890 1.92734 2.20651 2.05073 2.10385 2.12847 2.04945 2.10849 2.12506 2.07360 2.10410 2.10508 2.11533 2.08201 2.08583 2.11577 2.08033 2.08706 1.94864 1.94916 1.93095 1.88849 1.87143 1.87165 2.10808 2.10372 2.07139 2.10965 2.08370 2.08984 2.10933 2.08249 2.09136 2.07479 2.10717 2.10122 2.07502 2.10686 2.10130 2.07857 2.07843 2.12618 3.12335 3.14252 3.14577 3.12745 0.57700 -1.57078 2.65885 -1.67847 2.45694 0.40338 2.59155 0.44378 -1.60978 -2.63217 0.46724 -0.30241 2.79700 1.66340 -1.52038 -0.01358 3.09800 2.99063 -1.16917 0.87540 -1.21789 0.90550 2.95006 1.10581 -3.05399 -1.00942 -1.58078 1.52957 2.66454 -0.50829 0.31945 -2.85338 3.10941 -0.01532 0.01261 -3.11212 -3.11174 0.00912 -0.01500 3.10586 -1.59328 1.54553 2.58941 -0.55497 0.51227 -2.63210 -0.00345 -3.14025 3.12102 -0.01578 0.00831 -3.14006 -3.11234 0.02247 -0.00247 3.13432 -3.11384 0.02295 -0.00005 -3.13484 3.11130 -0.02349 -0.54171 -2.65871 1.54108 2.63065 0.51366 -1.56974 3.14037 -0.00192 -0.00145 3.13944 -3.14014 0.00232 0.00168 -3.13905 -0.00023 3.14143 -3.14112 0.00054 -0.00022 -3.14081 3.14050 -0.00009 -3.13976 0.00177 0.00177 -3.13989 3.13998 -0.00155 -0.00260 3.13905 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00011 -0.00009 -0.00016 -0.00016 -0.00014 -0.00012 -0.00012 -0.00010 0.00002 -0.00001 0.00005 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00014 -0.00005 -0.00013 -0.00004 -0.00016 -0.00008 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00009 0.00009 0.00010 0.00009 0.00009 0.00010 0.00004 0.00005 -0.00003 -0.00002 -0.00005 -0.00004 0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00001 -0.00004 0.00001 0.00002 -0.00002 0.00004 -0.00001 -0.00003 -0.00006 0.00000 0.00010 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00003 -0.00003 0.00000 0.00000 -0.00003 -0.00004 -0.00002 0.00001 0.00003 0.00004 -0.00004 0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00006 0.00006 0.00006 0.00016 0.00018 0.00017 0.00017 0.00019 0.00018 0.00022 0.00024 0.00023 0.00022 0.00027 0.00024 0.00028 0.00019 0.00023 -0.00001 -0.00003 -0.00032 -0.00031 -0.00030 -0.00038 -0.00037 -0.00036 -0.00029 -0.00028 -0.00027 -0.00004 -0.00006 0.00002 0.00000 -0.00007 -0.00009 0.00003 0.00003 -0.00002 -0.00002 -0.00004 -0.00004 0.00001 0.00001 -0.00019 -0.00016 -0.00020 -0.00017 -0.00022 -0.00019 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00015 0.00014 0.00014 0.00014 0.00014 0.00014 -0.00002 -0.00001 -0.00006 -0.00004 0.00002 0.00003 0.00005 0.00006 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00004 0.00003 0.00005 -0.00003 -0.00005 -0.00002 -0.00004 3.44398 3.08879 3.08858 3.88497 3.56335 2.64532 1.88150 2.36435 2.90322 2.83892 2.07721 2.65152 2.65345 2.78147 2.08890 2.09081 2.66817 2.06886 2.66935 2.06870 2.68550 2.68529 2.86747 2.07105 2.07088 2.33632 2.08579 2.08557 2.09224 2.71173 2.69374 2.69423 2.66356 2.06847 2.66342 2.06839 2.66278 2.06686 2.66296 2.06688 2.12023 1.84484 1.88564 1.82255 1.89382 1.88453 1.91326 1.82824 1.89328 1.73346 2.00381 2.01032 1.96402 2.05925 2.06170 2.16141 1.91629 1.90544 1.91014 1.93399 1.92495 1.87239 2.14889 1.92736 2.20649 2.05073 2.10383 2.12850 2.04944 2.10851 2.12504 2.07360 2.10410 2.10508 2.11534 2.08201 2.08583 2.11577 2.08033 2.08706 1.94864 1.94916 1.93095 1.88849 1.87143 1.87165 2.10807 2.10373 2.07139 2.10965 2.08369 2.08985 2.10933 2.08249 2.09136 2.07480 2.10716 2.10122 2.07503 2.10686 2.10129 2.07858 2.07844 2.12617 3.12331 3.14257 3.14582 3.12751 0.57716 -1.57060 2.65902 -1.67830 2.45713 0.40356 2.59177 0.44402 -1.60956 -2.63194 0.46751 -0.30217 2.79728 1.66358 -1.52014 -0.01359 3.09797 2.99031 -1.16948 0.87509 -1.21827 0.90512 2.94970 1.10552 -3.05427 -1.00969 -1.58082 1.52951 2.66456 -0.50829 0.31938 -2.85347 3.10944 -0.01529 0.01259 -3.11214 -3.11178 0.00908 -0.01499 3.10587 -1.59347 1.54537 2.58921 -0.55513 0.51205 -2.63229 -0.00344 -3.14025 3.12104 -0.01577 0.00831 -3.14007 -3.11234 0.02246 -0.00247 3.13433 -3.11384 0.02296 -0.00006 -3.13483 3.11130 -0.02348 -0.54157 -2.65857 1.54122 2.63080 0.51380 -1.56960 3.14035 -0.00194 -0.00151 3.13939 -3.14013 0.00234 0.00173 -3.13899 -0.00022 3.14143 -3.14112 0.00053 -0.00022 -3.14082 3.14049 -0.00011 -3.13974 0.00181 0.00180 -3.13984 3.13996 -0.00159 -0.00263 3.13901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000003 0.003296 0.000529 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.793199e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 2 5 5 6 7 7 7 8 8 9 9 9 11 11 12 12 13 13 13 14 15 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 3 4 7 8 10 35 10 9 10 25 11 12 16 26 27 14 28 15 29 14 15 17 30 31 18 32 33 34 19 20 21 22 36 23 37 24 38 24 39 1.8225 1.6346 1.6344 2.0558 1.8856 1.3999 0.9956 1.2511 1.5363 1.5023 1.0992 1.4031 1.4041 1.4719 1.1054 1.1064 1.4119 1.0948 1.4126 1.0947 1.4211 1.421 1.5174 1.096 1.0959 1.2363 1.1038 1.1036 1.1072 1.435 1.4255 1.4257 1.4095 1.0946 1.4094 1.0945 1.4091 1.0937 1.4092 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 10 2 2 2 9 9 10 2 2 11 7 7 7 16 16 26 5 5 6 8 8 14 8 8 15 14 14 15 11 11 13 12 12 13 13 13 13 32 32 33 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 1 1 22 2 2 2 2 2 2 5 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 7 8 7 8 8 35 9 10 25 10 25 25 11 12 12 16 26 27 26 27 27 6 7 7 14 28 28 15 29 29 15 17 17 13 30 30 13 31 31 32 33 34 33 34 34 20 21 21 22 36 36 23 37 37 24 38 38 24 39 39 22 23 23 121.4804 105.7011 108.0367 104.426 108.5095 107.9754 109.6216 104.7523 108.4792 99.3215 114.8096 115.1812 112.5281 117.9883 118.1247 123.8391 109.7962 109.1743 109.4416 110.8082 110.2927 107.2798 123.1227 110.4285 126.4236 117.4985 120.5418 121.9524 117.4246 120.8075 121.7569 118.8084 120.5563 120.6124 121.1998 119.2904 119.5093 121.2249 119.1944 119.5796 111.649 111.6784 110.6354 108.2025 107.2251 107.2379 120.7839 120.534 118.6821 120.8738 119.387 119.7392 120.8558 119.318 119.8262 118.8769 120.7319 120.3912 118.8901 120.7144 120.3954 119.0935 119.0853 121.8212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 A66 A67 9 16 9 16 18 16 18 19 18 5 35 5 -1 -1 -2 178.9548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0529 180.2392 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 3 4 4 4 8 8 8 3 3 4 4 7 7 35 35 2 2 2 10 10 10 25 25 25 2 2 9 9 25 25 2 2 12 12 2 2 11 11 7 7 26 26 27 27 8 8 28 28 8 8 29 29 15 15 17 17 14 14 17 17 14 14 14 15 15 15 18 18 21 21 18 18 20 20 19 19 36 36 19 19 37 37 20 20 38 38 21 21 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 19 19 19 19 19 19 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 9 10 25 9 10 25 9 10 25 11 12 11 12 11 12 6 7 16 26 27 16 26 27 16 26 27 5 6 5 6 5 6 14 28 14 28 15 29 15 29 20 21 20 21 20 21 13 30 13 30 13 31 13 31 11 30 11 30 12 31 12 31 32 33 34 32 33 34 22 36 22 36 23 37 23 37 24 38 24 38 24 39 24 39 1 23 1 23 1 22 1 33.0596 -89.999 152.3408 -96.1692 140.7721 23.112 148.4851 25.4264 -92.2337 -150.8121 26.7709 -17.3269 160.2562 95.3057 -87.1113 -0.7779 177.5026 171.3506 -66.9882 50.1565 -69.7799 51.8813 169.026 63.3583 -174.9805 -57.8358 -90.5723 87.638 152.6668 -29.123 18.3029 -163.4868 178.1559 -0.8777 0.7223 -178.3113 -178.2895 0.5223 -0.8592 177.9527 -91.2881 88.5524 148.3622 -31.7973 29.3512 -150.8083 -0.1978 -179.9231 178.8214 -0.904 0.4761 -179.9124 -178.3237 1.2877 -0.1414 179.5833 -178.4097 1.3151 -0.0029 -179.6128 178.2643 -1.3456 -31.0378 -152.3326 88.2971 150.7254 29.4306 -89.9397 179.9301 -0.1103 -0.0831 179.8765 -179.917 0.1328 0.0962 -179.854 -0.0134 179.9905 -179.9729 0.031 -0.0124 -179.9554 179.9376 -0.0054 -179.8949 0.1014 0.1012 -179.9025 179.9077 -0.0887 -0.1492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 347.70819999999975 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AuxInfo=1/0/N:17,16,18,9,14,15,20,21,22,23,11,12,13,19,24,8,7,10,1,5,6,3,4,2/E:(5,6)(7,8)(9,10)(11,12)(22,23)/CRV:2.2,3.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,21.1,22.1,23.1/rA:39ClSO1O1OO1CC3CC3C3C3C3C3C3C2CC2C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s5s6s7;s8;s8;;s11s13;s12s13;s9;s13;s16;s18;s19;s19;s20;s21;s1s22s23;s7;s9;s9;s11;s12;s14;s15;s17;s17;s17;s5;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.398767 0.000000 11.778093 1.634551 0.000000 11.778645 1.634408 2.851880 0.000000 9.677697 3.543513 4.663084 4.406830 0.000000 9.441077 3.611746 3.868356 5.020523 2.332178 0.000000 9.402111 2.055786 2.952410 2.927746 2.384235 2.460554 0.000000 12.460566 1.885633 2.852368 2.860711 3.336065 3.792530 3.189747 0.000000 8.786872 2.862694 3.018766 3.655746 3.723165 2.975974 1.536319 4.375144 0.000000 9.390138 2.905337 3.654125 4.082688 1.399856 1.251150 1.502303 3.213612 2.560098 0.000000 13.035461 2.829780 4.076391 3.106878 3.696310 4.824248 3.988749 1.403125 5.341813 4.043359 0.000000 12.876419 2.832569 3.136410 4.117190 3.790755 3.628852 3.903604 1.404145 4.903220 3.513658 2.476820 0.000000 14.406556 4.681241 5.404852 5.417384 4.759299 5.473649 5.692690 2.796114 6.984043 5.165175 2.468187 2.468936 0.000000 14.004700 4.141631 5.205565 4.501145 4.398345 5.562539 5.196058 2.406613 6.583287 4.944186 1.411934 2.838314 1.421108 0.000000 13.856861 4.143755 4.517552 5.241656 4.474866 4.576547 5.130935 2.407074 6.236578 4.525050 2.837524 1.412557 1.420996 2.446425 0.000000 7.315197 4.225978 4.479521 4.857965 4.076780 3.415720 2.461387 5.594013 1.471889 3.094394 6.448962 6.096617 8.051992 7.639445 7.347213 0.000000 15.591970 6.197966 6.865852 6.879966 5.972242 6.719824 7.151260 4.313272 8.456993 6.502337 3.856227 3.857373 1.517404 2.552376 2.552991 9.475541 0.000000 6.078958 5.409730 5.711106 5.956639 4.702845 4.157997 3.527841 6.687269 2.708099 3.918556 7.464816 7.170675 9.024514 8.607983 8.356192 1.236326 10.401599 0.000000 4.643974 6.809437 7.141578 7.293092 5.688548 5.253825 4.870023 8.010294 4.143019 5.088762 8.719652 8.472030 10.226180 9.811367 9.593326 2.671266 11.550471 1.434988 0.000000 4.104498 7.591576 8.040601 7.799951 6.591022 6.484238 5.718097 8.884130 5.031616 6.137641 9.460711 9.503409 11.161358 10.602317 10.638695 3.618956 12.501076 2.486954 1.425464 0.000000 4.104512 7.654187 7.882142 8.345311 6.148221 5.453859 5.684093 8.674723 5.012299 5.562609 9.449289 8.944214 10.684133 10.427039 9.975705 3.606436 11.926329 2.484094 1.425726 2.452644 0.000000 2.793627 8.972067 9.422519 9.181013 7.718051 7.632387 7.059405 10.202651 6.406619 7.354912 10.747700 10.788094 12.384036 11.842335 11.877133 4.967474 13.679015 3.778741 2.465900 1.409500 2.833320 0.000000 2.793590 9.025167 9.286992 9.650354 7.341687 6.774890 7.031592 10.019891 6.391263 6.880115 10.737400 10.296644 11.953703 11.684802 11.284431 4.958176 13.153406 3.776683 2.465840 2.833030 1.409421 2.462772 0.000000 1.822494 9.591679 9.957692 10.001342 8.029431 7.736304 7.607777 10.694906 6.964412 7.655007 11.311383 11.125143 12.728385 12.321259 12.150982 5.492712 13.962030 4.256467 2.821481 2.427034 2.427215 1.409082 1.409179 0.000000 9.299211 2.483259 3.719965 2.738379 2.457782 3.333728 1.099215 3.531809 2.237323 2.174989 3.961827 4.508303 5.938707 5.205695 5.626822 2.816835 7.370261 3.694811 4.917552 5.534679 5.878695 6.858421 7.139864 7.542779 0.000000 9.235563 3.047912 2.662763 4.170436 4.106642 2.718595 2.167426 4.412983 1.105398 2.755275 5.581385 4.639313 6.923386 6.733033 5.984851 2.131745 8.367749 3.271655 4.652958 5.703380 5.292112 7.025476 6.694408 7.427967 3.122804 0.000000 9.243397 2.877236 2.948641 3.264305 4.533383 4.006754 2.171627 4.657663 1.106410 3.488195 5.546256 5.344875 7.406500 6.882140 6.722831 2.126074 8.914034 3.265503 4.652441 5.308507 5.691494 6.710873 7.018873 7.433742 2.569198 1.781184 0.000000 12.868780 2.934689 4.381673 2.629613 3.943080 5.328675 4.008891 2.174523 5.350197 4.359160 1.094792 3.458739 3.469511 2.197322 3.931905 6.396325 4.747756 7.375950 8.602378 9.192878 9.460841 10.479127 10.715728 11.159165 3.708451 5.779673 5.406388 0.000000 12.592019 2.943804 2.705097 4.444344 4.104129 3.272763 3.865953 2.178190 4.560681 3.468424 3.460326 1.094709 3.468690 3.932578 2.195775 5.765180 4.746745 6.851950 8.163936 9.277106 8.563265 10.559046 9.934916 10.832988 4.683632 4.069274 5.043649 4.348278 0.000000 14.570611 4.999496 6.169969 5.084288 5.062367 6.493005 5.990391 3.403089 7.425340 5.785367 2.169971 3.934251 2.180590 1.095953 3.440176 8.420677 2.755176 9.339929 10.493672 11.195824 11.145631 12.404748 12.359050 12.925876 5.836446 7.672431 7.678329 2.527681 5.028443 0.000000 14.316076 5.001766 5.115871 6.217792 5.179318 4.938052 5.888761 3.403097 6.871828 5.138818 3.933378 2.169413 2.181177 3.440587 1.095863 7.943988 2.757453 8.923177 10.127924 11.255800 10.384497 12.462549 11.678085 12.635027 6.492902 6.476354 7.422203 5.027701 2.523474 4.347246 0.000000 15.696252 6.695864 7.560018 7.216329 6.120541 7.198759 7.512383 4.836955 8.911101 6.859037 4.113164 4.617964 2.180951 2.721327 3.427809 9.844903 1.103752 10.707709 11.794995 12.673583 12.188178 13.809913 13.363739 14.112552 7.587300 8.938430 9.372248 4.840233 5.580582 2.518763 3.751178 0.000000 15.616099 6.697244 7.227278 7.571585 6.174865 6.683496 7.486562 4.837705 8.732683 6.655120 4.620594 4.111020 2.181227 3.432497 2.716293 9.689598 1.103635 10.571497 11.675545 12.707917 11.923032 13.845139 13.125159 14.019131 7.811348 8.545482 9.290690 5.585875 4.834019 3.757250 2.509788 1.788103 0.000000 16.534676 6.643923 7.190765 7.233766 6.887339 7.530538 7.836621 4.802719 9.085577 7.317506 4.335886 4.344805 2.170822 3.068063 3.080542 10.199575 1.107164 11.186961 12.390086 13.331320 12.813269 14.548287 14.072903 14.873695 8.069602 8.958244 9.450112 5.178437 5.187656 3.170116 3.192944 1.779841 1.779893 0.000000 9.882355 4.313819 5.291456 5.298100 0.995648 2.420411 3.255870 3.798093 4.480950 1.971544 4.142479 3.948054 4.684912 4.561579 4.385302 4.744277 5.729893 5.263377 6.130099 7.113417 6.379673 8.146692 7.511544 8.303831 3.441968 4.707292 5.376556 4.554514 4.246972 5.214433 4.937642 5.858468 5.776314 6.720799 0.000000 4.965101 7.259460 7.782780 7.255234 6.609401 6.695668 5.523177 8.654609 4.857366 6.181861 9.155069 9.408065 11.034798 10.361456 10.581876 3.597498 12.412758 2.711413 2.182052 1.094584 3.444674 2.171507 3.927612 3.421055 5.201513 5.661636 4.930585 8.779072 9.243617 10.910300 11.278805 12.567688 12.711832 13.195963 7.254953 0.000000 4.965893 7.373816 7.488446 8.260195 5.802660 4.796759 5.459308 8.268180 4.820387 5.125756 9.133043 8.378552 10.161722 10.040101 9.365985 3.573700 11.364900 2.705422 2.181502 3.444122 1.094542 3.927857 2.172337 3.421747 5.831344 4.901119 5.636056 9.269068 7.927360 10.817847 9.682840 11.684530 11.282331 12.251259 5.921932 4.348699 0.000000 2.921588 9.666437 10.176233 9.718801 8.508031 8.582147 7.812488 10.941681 7.184136 8.212462 11.408172 11.615040 13.153261 12.526963 12.711988 5.793810 14.455263 4.665699 3.459865 2.181409 3.926998 1.093735 3.449989 2.177412 7.503072 7.875049 7.372736 11.053008 11.432121 13.032877 13.346259 14.543226 14.673206 15.314028 8.982149 2.511414 5.021539 0.000000 2.921566 9.753390 9.953859 10.490873 7.898546 7.200572 7.768218 10.639568 7.159935 7.450995 11.391289 10.799155 12.430932 12.263354 11.720392 5.779717 13.567185 4.662745 3.459785 3.926718 2.181161 3.450012 1.093745 2.177552 7.953201 7.348296 7.862615 11.446691 10.397945 12.956352 12.029115 13.788200 13.454941 14.508993 7.945433 5.021301 2.512472 4.347231 0.000000 0.5220860 0.0605961 0.0577840 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= 258 258 258 258 258 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83983 LenC2= 12422 LenP2D= 37738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.38D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 253 253 254 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1851.46075222778 -1851.30125493728 0.159497290498 -1851.92811314077 -0.626858203491 -1851.96482803725 -0.036714896476 -1852.16419624360 -0.199368206351 -1852.19890845630 -0.034712212704 -1852.20327285588 -0.004364399575 -1852.20380901089 -0.000536155010 -1852.20388573458 -0.000076723690 -1852.20389039653 -0.000004661956 -1852.20370286038 0.000187536156 -1852.20370264097 0.000000219405 -1852.20370318755 -0.000000546573 -1852.20370346812 -0.000000280571 -1852.20370351776 -0.000000049639 -1852.20370352252 -0.000000004766 -1852.20370352272 -0.000000000199 -1852.20370352280 -0.000000000080 -1852.20370352281 -0.000000000012 -1852.20370352 19 1.847727042578e+03 -8.694389386850e+03 2.826038453181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290189. IVT= 268020 IEndB= 268020 NGot= 2818572288 MDV= 1976101908 LenX= 1976101908 LenY= 1976019671 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.74744967e-01 2.39663305e+00 4.24322730e-01 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 17 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.040902068 0.019787523 0.001197863 -0.000021187 0.113495827 -0.007931786 0.029260241 -0.095196880 -0.158328326 0.000054279 -0.092079224 0.165747608 -0.001635595 0.018752637 0.024886271 -0.000207767 -0.011788837 -0.037666421 -0.054811251 0.040330234 0.006091327 0.013787431 0.025151529 0.003191761 -0.011351181 -0.007897196 -0.006105346 -0.001274565 -0.011671720 0.017160631 -0.000931913 0.001279766 0.017484424 0.002494470 0.000770669 -0.018944354 0.008843493 0.012964374 0.000242026 -0.002890981 -0.003810822 0.008402207 -0.001918700 -0.003612436 -0.007574471 0.065157726 -0.026043864 -0.000561565 0.001384708 0.008515926 0.000247015 -0.055087180 0.026087583 0.001483273 0.025641782 -0.012975735 -0.000821421 -0.012122123 -0.009079493 0.005886665 -0.000598444 0.015187951 -0.005496842 -0.007164122 -0.009803610 0.005034541 0.003124606 0.011822875 -0.004869184 0.025336391 -0.012343727 -0.000734794 0.001545496 0.002348606 0.001920622 0.002290744 -0.003111670 -0.006506010 0.003298551 -0.003166915 0.006311508 -0.003562890 -0.006136746 0.003918695 -0.003354817 -0.006543675 -0.004201491 0.002088415 0.003341925 0.004460823 0.002696803 0.003081444 -0.004228917 0.001709884 0.002652717 0.005399053 0.002546880 0.002682217 -0.005090775 0.008115065 0.000484034 0.000517724 -0.000156212 0.005878071 -0.010507443 0.002209635 -0.004015885 0.000986606 0.004458641 0.000788970 -0.001215951 -0.005388801 -0.001008889 0.001471370 -0.002665444 0.004882446 -0.001256915 0.165747608 0.030336144 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1852.29697169547 -1852.29697663052 -0.000004935048 -1852.29697624977 0.000000380746 -1852.29697665500 -0.000000405228 -1852.29697668632 -0.000000031320 -1852.29697668931 -0.000000002991 -1852.29697669181 -0.000000002495 -1852.29697669174 0.000000000068 -1852.29697669181 -0.000000000071 -1852.29697669 9 1.845060824121e+03 -8.532513718560e+03 2.747188446020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290189. IVT= 268020 IEndB= 268020 NGot= 2818572288 MDV= 1976101908 LenX= 1976101908 LenY= 1976019671 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708852 -88.293954 -18.834558 -18.791716 -18.771674 -18.770929 -10.064022 -9.979963 -9.977120 -9.968768 -9.950520 -9.949277 -9.948443 -9.944795 -9.944624 -9.936655 -9.936604 -9.930359 -9.930273 -9.929671 -9.929363 -9.926262 -9.920935 -9.915485 -9.187864 -7.886286 -7.013599 -6.999967 -6.999515 -5.906326 -5.904294 -5.903046 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1.330346 1.361708 1.412529 1.431472 1.438382 1.518204 1.632888 1.719898 5.089417 5.151542 5.188625 5.869227 5.899852 5.904347 7.424854 8.795612 22.257278 22.285654 22.379745 22.428875 22.504194 22.534958 22.544803 22.550229 22.576795 22.587837 22.615509 22.627872 22.665699 22.678202 22.679701 22.750628 22.752943 22.834181 41.418812 41.434429 41.449564 41.532313 191.673160 217.696544 137.016895 121.097876 29.115835 29.116670 29.119025 29.119093 15.957151 15.955289 15.956633 15.953021 15.956784 15.956822 15.955144 15.954270 15.954651 15.954709 15.955218 15.954310 15.954972 15.954790 15.954803 15.950807 15.952922 15.955929 21.398084 18.405513 20.479093 20.497467 20.497624 17.467351 17.473105 17.476142 2.509129 2.596422 2.851076 2.849688 1.840882 1.533085 1.914880 1.895548 1.674302 1.935174 1.624785 1.620131 1.894822 1.857160 1.812913 2.197372 1.464817 1.464199 1.798671 1.707019 1.686233 1.384215 1.304844 1.370784 1.564070 1.354030 1.784942 1.744206 1.475293 1.880872 1.623216 1.534350 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105.851685 105.840333 495.441288 561.912748 1.845060824121D+03 PT11487.300S 2017-07-16T00:11:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl S O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.003074 1.045178 -0.550591 -0.569174 -0.388197 -0.177167 -0.517523 -0.079189 -0.453718 0.200475 -0.255277 -0.252733 0.479111 -0.383764 -0.397256 0.105622 -0.803425 -0.153441 0.396791 -0.401080 -0.396170 -0.193654 -0.195203 -0.190433 0.335657 0.296277 0.284527 0.284065 0.302833 0.251196 0.253854 0.229749 0.229225 0.247962 0.385499 0.259974 0.253359 0.257569 0.256001 0.00000 -18.77093 -10.06402 -9.97996 -9.97712 -9.96877 -9.95052 -9.94928 -9.94844 -9.94480 -9.94462 -9.93665 -9.93660 -9.93036 -9.93027 -9.92967 -9.92936 -9.92626 -9.92093 -9.91549 -9.18786 -7.88629 -7.01360 -6.99997 -6.99951 -5.90633 -5.90429 -5.90305 -1.04028 -0.97207 -0.96131 -0.88315 -0.81932 -0.81775 -0.77778 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0.58920 0.80761 0.81511 0.95137 0.12356 0.08444 -0.05652 1.17420 0.81424 0.72563 0.65657 0.83448 0.91449 0.95724 0.03476 0.16412 0.17250 1.17464 0.81395 0.80595 0.22924 0.73894 0.86005 0.83940 0.17631 0.09029 0.05567 1.17439 0.81403 0.75621 0.54635 0.83747 0.83061 0.94343 0.10471 0.11730 0.13092 1.17439 0.81403 0.75660 0.53647 0.84300 0.83045 0.93934 0.10575 0.11838 0.11200 1.17447 0.81404 0.76298 0.39036 0.82776 0.81436 0.91549 0.03978 0.04085 -0.22474 1.17440 0.81406 0.75341 0.55501 0.84429 0.83172 0.93276 0.15868 0.16989 0.12757 1.17440 0.81405 0.75320 0.55582 0.84123 0.83326 0.93448 0.14479 0.17665 0.14301 1.17448 0.81389 0.74780 0.31590 0.92338 0.81940 0.80045 -0.03391 0.16633 0.18494 1.17418 0.81433 0.72345 0.73389 0.89665 0.89925 0.93971 0.18036 0.18839 0.24756 1.17444 0.81368 0.74872 0.36137 0.93689 0.82008 0.81695 0.02551 0.21027 0.23711 1.17432 0.81398 0.75730 0.41824 0.88329 0.84878 0.89000 -0.05478 0.03842 -0.13479 1.17441 0.81400 0.75398 0.56328 0.89601 0.83087 0.87553 0.07673 0.22295 0.17726 1.17441 0.81400 0.75419 0.56243 0.90681 0.81513 0.88013 0.11489 0.17006 0.18945 1.17438 0.81409 0.75336 0.52552 0.91352 0.82240 0.88236 0.07348 0.11244 0.13011 1.17438 0.81409 0.75333 0.52617 0.89866 0.84296 0.87660 0.00607 0.20656 0.10332 1.17452 0.81398 0.75088 0.65630 0.76065 0.85279 0.91477 -0.01422 0.14171 0.07032 0.50237 0.16077 0.49813 0.20042 0.50259 0.22055 0.50638 0.20445 0.50627 0.20197 0.51396 0.23992 0.51387 0.23840 0.50911 0.26032 0.50927 0.25997 0.50501 0.24784 0.47098 0.14342 0.51318 0.23217 0.51286 0.22884 0.51107 0.23046 0.51106 0.23054 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 Cl S O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.050275 0.865807 -0.518190 -0.527141 -0.404179 -0.209460 -0.430126 -0.051448 -0.448227 0.215555 -0.255429 -0.230407 0.444649 -0.361787 -0.370907 0.087337 -0.797786 -0.145040 0.365245 -0.385012 -0.381487 -0.201666 -0.202146 -0.121705 0.336857 0.301442 0.276864 0.289168 0.291754 0.246118 0.247725 0.230569 0.230759 0.247153 0.385598 0.254655 0.258296 0.258471 0.258394 0.00000 1.45830888e+00 2.20327775e+00 3.08123144e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7067 5.6002 0.7832 6.7613 -141.9353 -158.3897 -153.4391 28.6347 -0.6245 -1.8158 9.3194 -7.1350 -2.1844 28.6347 -0.6245 -1.8158 480.3219 50.5536 -28.5880 34.3120 85.0980 6.6849 31.3684 13.1405 -18.5619 33.9186 -20920.1001 -1870.0598 -874.0160 910.9708 -229.6344 203.7421 76.9409 -182.0585 83.0129 -3714.8607 -3321.1292 -494.4717 -114.8508 -59.4788 77.2944 0 -1852.2969767 6.491E-9 6.522E-6 6.9287467,-5.304673,-1.6240737,21.2892214,-0.4642668,-1.3499982 C01 [X(C18H15Cl1O4S1)] 1.4583089 2.2032778 0.3081231 @ 0.000003846 -0.000000949 -0.000000881 0.000010613 -0.000018319 -0.000041719 -0.000002907 0.000018217 0.000036178 -0.000000259 0.000000365 0.000013185 -0.000000793 -0.000000095 -0.000005244 0.000000137 -0.000001298 -0.000009674 -0.000012531 0.000008646 0.000005765 0.000003954 0.000000437 -0.000000939 -0.000001447 -0.000006853 -0.000001006 0.000003611 -0.000002804 0.000012315 0.000001585 0.000002136 0.000003851 -0.000002014 -0.000001197 0.000000584 0.000001178 0.000000892 -0.000002610 -0.000001703 0.000001029 -0.000001786 0.000000214 -0.000001642 -0.000000311 0.000000779 -0.000000431 0.000003859 -0.000002398 -0.000000508 -0.000002052 -0.000001170 0.000001664 0.000001784 0.000004858 0.000000721 -0.000000093 -0.000004947 0.000000937 0.000002146 -0.000001945 -0.000000964 0.000000746 0.000002768 0.000000409 0.000000858 0.000001143 -0.000002727 -0.000000838 -0.000004417 0.000003413 -0.000000568 0.000000298 0.000001838 -0.000000368 0.000000723 -0.000000694 0.000002932 -0.000000245 0.000000722 0.000002048 -0.000001665 0.000001481 -0.000000728 0.000000412 -0.000001688 0.000000507 0.000000338 0.000003255 -0.000001834 0.000000356 -0.000002660 -0.000001576 0.000000835 0.000000318 -0.000003706 0.000000148 -0.000000540 -0.000003519 0.000000421 -0.000000039 -0.000003379 0.000000032 -0.000001358 -0.000002961 0.000000628 0.000001713 0.000001739 -0.000000063 -0.000003084 -0.000001321 -0.000000144 0.000001941 0.000000647 -0.000000227 -0.000002283 -0.000002033 347.70819999999975 AuxInfo=1/0/N:17,16,18,9,14,15,20,21,22,23,11,12,13,19,24,8,7,10,1,5,6,3,4,2/E:(5,6)(7,8)(9,10)(11,12)(22,23)/CRV:2.2,3.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,21.1,22.1,23.1/rA:39ClSO1O1OO1CC3CC3C3C3C3C3C3C2CC2C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s5s6s7;s8;s8;;s11s13;s12s13;s9;s13;s16;s18;s19;s19;s20;s21;s1s22s23;s7;s9;s9;s11;s12;s14;s15;s17;s17;s17;s5;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000131841 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H15ClO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.70819999999975 0 1 AuxInfo=1/0/N:17,16,18,9,14,15,20,21,22,23,11,12,13,19,24,8,7,10,1,5,6,3,4,2/E:(5,6)(7,8)(9,10)(11,12)(22,23)/CRV:2.2,3.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,21.1,22.1,23.1/rA:39ClSO1O1OO1CC3CC3C3C3C3C3C3C2CC2C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s5s6s7;s8;s8;;s11s13;s12s13;s9;s13;s16;s18;s19;s19;s20;s21;s1s22s23;s7;s9;s9;s11;s12;s14;s15;s17;s17;s17;s5;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27767.inp" -scrdir="/scratch/" chk=000131841-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 000131841 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 35 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000151 0.000039 0.088564 0.027620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.484557e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2087.9674611669 286 660 286 94 94 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 0 347.70819999999975 AuxInfo=1/0/N:17,16,18,9,14,15,20,21,22,23,11,12,13,19,24,8,7,10,1,5,6,3,4,2/E:(5,6)(7,8)(9,10)(11,12)(22,23)/CRV:2.2,3.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,21.1,22.1,23.1/rA:39ClSO1O1OO1CC3CC3C3C3C3C3C3C2CC2C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s5s6s7;s8;s8;;s11s13;s12s13;s9;s13;s16;s18;s19;s19;s20;s21;s1s22s23;s7;s9;s9;s11;s12;s14;s15;s17;s17;s17;s5;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.398767 0.000000 11.778092 1.634551 0.000000 11.778644 1.634408 2.851880 0.000000 9.677697 3.543514 4.663084 4.406831 0.000000 9.441076 3.611746 3.868356 5.020523 2.332178 0.000000 9.402110 2.055786 2.952410 2.927745 2.384236 2.460554 0.000000 12.460567 1.885632 2.852368 2.860711 3.336066 3.792531 3.189747 0.000000 8.786871 2.862695 3.018766 3.655746 3.723165 2.975974 1.536319 4.375144 0.000000 9.390138 2.905337 3.654125 4.082688 1.399856 1.251150 1.502304 3.213613 2.560099 0.000000 13.035462 2.829780 4.076391 3.106879 3.696310 4.824249 3.988750 1.403125 5.341814 4.043359 0.000000 12.876419 2.832569 3.136410 4.117191 3.790756 3.628852 3.903604 1.404145 4.903220 3.513659 2.476820 0.000000 14.406556 4.681241 5.404852 5.417385 4.759300 5.473650 5.692691 2.796114 6.984044 5.165175 2.468187 2.468936 0.000000 14.004700 4.141630 5.205565 4.501145 4.398345 5.562539 5.196058 2.406613 6.583287 4.944186 1.411934 2.838314 1.421109 0.000000 13.856861 4.143754 4.517553 5.241657 4.474866 4.576547 5.130935 2.407074 6.236579 4.525050 2.837524 1.412557 1.420996 2.446425 0.000000 7.315197 4.225978 4.479520 4.857964 4.076780 3.415720 2.461387 5.594013 1.471889 3.094394 6.448962 6.096617 8.051993 7.639445 7.347213 0.000000 15.591970 6.197965 6.865852 6.879967 5.972242 6.719823 7.151260 4.313272 8.456993 6.502337 3.856226 3.857373 1.517404 2.552376 2.552991 9.475540 0.000000 6.078958 5.409730 5.711105 5.956639 4.702845 4.157997 3.527841 6.687269 2.708099 3.918556 7.464817 7.170675 9.024514 8.607983 8.356192 1.236326 10.401599 0.000000 4.643973 6.809438 7.141578 7.293092 5.688549 5.253825 4.870024 8.010294 4.143019 5.088763 8.719653 8.472031 10.226181 9.811368 9.593326 2.671266 11.550471 1.434988 0.000000 4.104498 7.591577 8.040601 7.799951 6.591022 6.484238 5.718097 8.884130 5.031616 6.137641 9.460712 9.503410 11.161358 10.602317 10.638695 3.618956 12.501076 2.486954 1.425463 0.000000 4.104512 7.654187 7.882142 8.345311 6.148221 5.453859 5.684093 8.674724 5.012299 5.562609 9.449290 8.944215 10.684134 10.427039 9.975706 3.606436 11.926329 2.484094 1.425726 2.452643 0.000000 2.793627 8.972067 9.422519 9.181013 7.718051 7.632387 7.059404 10.202651 6.406619 7.354912 10.747701 10.788094 12.384036 11.842335 11.877133 4.967474 13.679015 3.778741 2.465900 1.409500 2.833320 0.000000 2.793590 9.025167 9.286992 9.650354 7.341687 6.774890 7.031592 10.019891 6.391263 6.880115 10.737399 10.296644 11.953702 11.684801 11.284430 4.958175 13.153405 3.776682 2.465839 2.833029 1.409420 2.462772 0.000000 1.822493 9.591680 9.957692 10.001343 8.029432 7.736305 7.607778 10.694907 6.964412 7.655008 11.311384 11.125143 12.728386 12.321260 12.150982 5.492712 13.962030 4.256467 2.821481 2.427035 2.427215 1.409083 1.409179 0.000000 9.299210 2.483259 3.719965 2.738380 2.457782 3.333728 1.099216 3.531810 2.237323 2.174989 3.961827 4.508304 5.938708 5.205695 5.626823 2.816835 7.370261 3.694811 4.917552 5.534678 5.878695 6.858420 7.139863 7.542779 0.000000 9.235562 3.047913 2.662763 4.170436 4.106642 2.718595 2.167425 4.412983 1.105398 2.755275 5.581385 4.639313 6.923387 6.733033 5.984851 2.131745 8.367749 3.271654 4.652958 5.703379 5.292112 7.025476 6.694407 7.427968 3.122804 0.000000 9.243397 2.877236 2.948640 3.264305 4.533383 4.006754 2.171626 4.657663 1.106410 3.488195 5.546256 5.344875 7.406500 6.882139 6.722830 2.126074 8.914033 3.265504 4.652441 5.308507 5.691494 6.710873 7.018873 7.433743 2.569198 1.781184 0.000000 12.868780 2.934689 4.381673 2.629613 3.943081 5.328675 4.008891 2.174523 5.350198 4.359160 1.094792 3.458739 3.469511 2.197321 3.931905 6.396325 4.747756 7.375950 8.602378 9.192878 9.460842 10.479127 10.715727 11.159165 3.708452 5.779673 5.406388 0.000000 12.592019 2.943803 2.705097 4.444344 4.104129 3.272763 3.865953 2.178190 4.560681 3.468425 3.460325 1.094709 3.468690 3.932577 2.195775 5.765180 4.746744 6.851950 8.163936 9.277107 8.563266 10.559046 9.934916 10.832988 4.683633 4.069275 5.043649 4.348277 0.000000 14.570611 4.999495 6.169969 5.084288 5.062367 6.493006 5.990392 3.403089 7.425340 5.785367 2.169971 3.934252 2.180590 1.095953 3.440176 8.420677 2.755176 9.339930 10.493673 11.195825 11.145632 12.404749 12.359049 12.925877 5.836446 7.672431 7.678329 2.527682 5.028443 0.000000 14.316076 5.001765 5.115871 6.217792 5.179318 4.938052 5.888761 3.403097 6.871828 5.138817 3.933377 2.169412 2.181176 3.440587 1.095862 7.943988 2.757453 8.923177 10.127924 11.255800 10.384497 12.462548 11.678084 12.635027 6.492902 6.476354 7.422202 5.027700 2.523474 4.347246 0.000000 15.696252 6.695863 7.560018 7.216329 6.120540 7.198759 7.512383 4.836954 8.911100 6.859036 4.113163 4.617964 2.180950 2.721327 3.427809 9.844902 1.103752 10.707708 11.794995 12.673583 12.188178 13.809912 13.363738 14.112552 7.587299 8.938430 9.372247 4.840233 5.580581 2.518762 3.751178 0.000000 15.616099 6.697244 7.227279 7.571586 6.174865 6.683496 7.486562 4.837706 8.732683 6.655120 4.620594 4.111021 2.181227 3.432498 2.716293 9.689597 1.103635 10.571497 11.675545 12.707917 11.923032 13.845139 13.125159 14.019131 7.811348 8.545482 9.290690 5.585875 4.834018 3.757250 2.509788 1.788103 0.000000 16.534676 6.643923 7.190766 7.233767 6.887340 7.530538 7.836622 4.802719 9.085578 7.317506 4.335886 4.344806 2.170822 3.068064 3.080542 10.199575 1.107165 11.186961 12.390086 13.331321 12.813270 14.548288 14.072902 14.873695 8.069602 8.958244 9.450112 5.178437 5.187656 3.170116 3.192945 1.779841 1.779894 0.000000 9.882355 4.313818 5.291455 5.298100 0.995648 2.420411 3.255870 3.798093 4.480950 1.971543 4.142479 3.948053 4.684912 4.561579 4.385301 4.744277 5.729892 5.263377 6.130099 7.113417 6.379673 8.146692 7.511544 8.303831 3.441968 4.707292 5.376556 4.554513 4.246971 5.214434 4.937641 5.858467 5.776314 6.720799 0.000000 4.965102 7.259460 7.782779 7.255233 6.609401 6.695668 5.523176 8.654609 4.857366 6.181861 9.155069 9.408065 11.034798 10.361455 10.581876 3.597497 12.412757 2.711412 2.182052 1.094585 3.444674 2.171507 3.927612 3.421056 5.201512 5.661636 4.930585 8.779072 9.243616 10.910300 11.278804 12.567687 12.711832 13.195964 7.254953 0.000000 4.965893 7.373816 7.488446 8.260195 5.802659 4.796759 5.459308 8.268180 4.820387 5.125756 9.133043 8.378552 10.161722 10.040100 9.365985 3.573700 11.364899 2.705422 2.181503 3.444123 1.094543 3.927858 2.172338 3.421748 5.831344 4.901118 5.636056 9.269068 7.927360 10.817847 9.682839 11.684529 11.282330 12.251259 5.921932 4.348700 0.000000 2.921588 9.666437 10.176232 9.718801 8.508030 8.582146 7.812487 10.941681 7.184135 8.212461 11.408172 11.615039 13.153262 12.526963 12.711987 5.793809 14.455262 4.665698 3.459864 2.181409 3.926997 1.093734 3.449988 2.177411 7.503071 7.875049 7.372736 11.053008 11.432121 13.032877 13.346258 14.543225 14.673206 15.314028 8.982149 2.511414 5.021539 0.000000 2.921566 9.753391 9.953859 10.490873 7.898546 7.200572 7.768218 10.639569 7.159935 7.450995 11.391290 10.799155 12.430932 12.263354 11.720392 5.779717 13.567184 4.662745 3.459785 3.926718 2.181161 3.450012 1.093746 2.177552 7.953200 7.348296 7.862615 11.446691 10.397945 12.956353 12.029114 13.788200 13.454941 14.508993 7.945433 5.021301 2.512472 4.347231 0.000000 C18H15ClO4S 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 0 347.70819999999975 AuxInfo=1/0/N:17,16,18,9,14,15,20,21,22,23,11,12,13,19,24,8,7,10,1,5,6,3,4,2/E:(5,6)(7,8)(9,10)(11,12)(22,23)/CRV:2.2,3.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,21.1,22.1,23.1/rA:39ClSO1O1OO1CC3CC3C3C3C3C3C3C2CC2C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s5s6s7;s8;s8;;s11s13;s12s13;s9;s13;s16;s18;s19;s19;s20;s21;s1s22s23;s7;s9;s9;s11;s12;s14;s15;s17;s17;s17;s5;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5220859 0.0605961 0.0577840 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83983 LenC2= 12422 LenP2D= 37738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.38D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 253 253 253 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1851.52806168983 -1850.87726081378 0.650800876048 -1851.77175680971 -0.894495995927 -1851.65715237807 0.114604431636 -1852.10819225588 -0.451039877810 -1852.22803565863 -0.119843402750 -1852.28528396346 -0.057248304824 -1852.29385643302 -0.008572469561 -1852.29619838440 -0.002341951386 -1852.29671823351 -0.000519849103 -1852.29679518842 -0.000076954917 -1852.29680308411 -0.000007895682 -1852.29695509080 -0.000152006695 -1852.29695759694 -0.000002506139 -1852.29695407435 0.000003522589 -1852.29695989202 -0.000005817671 -1852.29696003704 -0.000000145022 -1852.29696005188 -0.000000014835 -1852.29696005271 -0.000000000833 -1852.29696005282 -0.000000000114 -1852.29696005291 -0.000000000081 -1852.29696005 21 1.845060957355e+03 -8.532513987306e+03 2.747188608731e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267916 IEndB= 267916 NGot= 402653184 MDV= 402483991 LenX= 402483991 LenY= 402401754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652504 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= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 9.24D+02 1.63D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 3.16D+02 3.47D+00. 117 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 1.19D+00 1.45D-01. 117 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.72D-03 4.80D-03. 98 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 3.37D-07 4.89D-05. 18 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 5.91D-11 8.75D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.03D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 587 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 424.516 6.540 203.727 6.067 -18.771 190.653 659.249 57.820 416.705 21.168 -63.971 482.235 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4789.700S 2017-07-16T00:31:48.000+02:00 -100.70885 -88.29396 -18.83456 -18.79172 -18.77167 -18.77093 -10.06402 -9.97996 -9.97712 -9.96876 -9.95051 -9.94928 -9.94844 -9.94479 -9.94462 -9.93665 -9.93660 -9.93035 -9.93027 -9.92966 -9.92935 -9.92626 -9.92093 -9.91548 -9.18787 -7.88629 -7.01360 -6.99997 -6.99952 -5.90633 -5.90430 -5.90305 -1.04028 -0.97207 -0.96131 -0.88315 -0.81931 -0.81775 -0.77778 -0.77279 -0.74232 -0.71429 -0.71099 -0.70042 -0.68705 -0.66668 -0.64019 -0.62015 -0.58439 -0.57312 -0.57204 -0.55855 -0.54354 -0.50563 -0.50032 -0.48294 -0.46494 -0.45067 -0.44110 -0.43654 -0.43617 -0.43309 -0.42713 -0.41083 -0.40947 -0.40542 -0.40195 -0.40032 -0.39778 -0.39694 -0.39135 -0.37438 -0.36491 -0.36357 -0.35637 -0.34854 -0.34454 -0.34339 -0.33228 -0.33180 -0.31382 -0.29995 -0.27435 -0.26762 -0.26224 -0.26011 -0.25766 -0.25406 -0.24895 -0.24766 -0.24474 -0.24230 -0.24068 -0.21209 -0.12455 -0.08752 -0.07445 -0.07094 -0.05850 -0.04850 -0.02189 -0.01982 -0.00781 -0.00038 0.00862 0.01946 0.03436 0.06687 0.07469 0.08419 0.09148 0.09768 0.10063 0.10965 0.11388 0.11659 0.12036 0.12934 0.13641 0.13781 0.14088 0.14379 0.15542 0.15620 0.15967 0.16275 0.17383 0.17867 0.18177 0.18725 0.19075 0.19813 0.20314 0.22189 0.22565 0.23669 0.24453 0.24920 0.25964 0.26209 0.26811 0.27433 0.28221 0.29400 0.29434 0.29526 0.31239 0.31405 0.31812 0.32260 0.32861 0.33002 0.33487 0.33606 0.34037 0.34777 0.35201 0.35608 0.35803 0.36130 0.36711 0.37659 0.37756 0.37962 0.38192 0.38755 0.39673 0.39916 0.40508 0.40830 0.41435 0.42674 0.43743 0.45373 0.45583 0.46689 0.47252 0.47884 0.48052 0.49824 0.49995 0.50339 0.50837 0.52046 0.55164 0.55896 0.57878 0.58226 0.59212 0.59522 0.60130 0.60471 0.60996 0.62751 0.63472 0.65002 0.66741 0.67305 0.68398 0.68858 0.69770 0.70437 0.71494 0.72461 0.74000 0.74813 0.76792 0.77704 0.78141 0.79559 0.80024 0.80935 0.82339 0.85049 0.86225 0.87282 0.88177 0.88634 0.89688 0.90681 0.90843 0.91764 0.94379 0.94918 0.95523 0.96040 0.97532 0.98177 1.00655 1.02008 1.02199 1.03422 1.05653 1.06437 1.06905 1.10165 1.10388 1.14174 1.14834 1.15564 1.18941 1.19294 1.21399 1.24235 1.27900 1.31065 1.33035 1.36173 1.41253 1.43148 1.43837 1.51819 1.63289 1.71990 5.08940 5.15156 5.18859 5.86922 5.89992 5.90436 7.42484 8.79562 22.25728 22.28566 22.37974 22.42888 22.50420 22.53496 22.54481 22.55024 22.57679 22.58784 22.61551 22.62788 22.66570 22.67821 22.67971 22.75063 22.75295 22.83418 41.41881 41.43443 41.44956 41.53231 191.67315 217.69654 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 Cl S O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.050261 0.865596 -0.518165 -0.527115 -0.404182 -0.209463 -0.430010 -0.051278 -0.448259 0.215545 -0.255324 -0.230540 0.444673 -0.361916 -0.370828 0.087308 -0.797813 -0.145014 0.365300 -0.384931 -0.381628 -0.201743 -0.202096 -0.121701 0.336860 0.301430 0.276868 0.289130 0.291774 0.246146 0.247706 0.230574 0.230768 0.247161 0.385605 0.254618 0.258337 0.258494 0.258371 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl S O O O O C C C C C C C C C C C C C C C C C C -0.050261 0.865596 -0.518165 -0.527115 -0.018577 -0.209463 -0.093150 -0.051278 0.130039 0.215545 0.033806 0.061235 0.444673 -0.115770 -0.123121 0.087308 -0.089310 -0.145014 0.365300 -0.130313 -0.123291 0.056751 0.056276 -0.121701 0.00000 1.44737225e+00 -2.14905300e+00 -6.01786447e-01 4.24516472e+02 6.53958279e+00 2.03726986e+02 6.06665113e+00 -1.87710503e+01 1.90653286e+02 -11.0981 -3.8954 -1.3253 0.0003 0.0019 0.0020 4.3783 10.2352 15.0843 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 -8.4533 10.1210 15.0808 23.3131 37.3652 41.5263 42.9868 63.1593 73.4637 79.6343 107.1543 111.9624 133.4825 155.1988 183.3402 195.1365 223.2490 240.1456 252.9095 280.5006 295.2615 302.7623 308.0292 315.8600 375.6203 385.0587 406.7543 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