Gaussian 09 GINC-KIMIK2032 CBGUSER 000275151 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.24569999999983 0 1 AuxInfo=1/0/N:13,14,19,20,15,17,16,18,9,11,10,12,7,5,6,8,4,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:38SOO1CC3C3CC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s1;s2s3s4;s5;s6;s5;s6;s7;s7;s9;s10;s11;s12;s15s17;s16s18;s7;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12514.inp" -scrdir="/scratch/" chk=000275151.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275151 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 32 16 16 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 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 4 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 4 7 8 38 8 5 6 8 9 11 10 12 13 14 21 15 22 16 23 17 24 18 25 26 27 28 29 30 31 19 32 20 33 19 34 20 35 36 37 1.838 1.8526 1.3745 1.0003 1.2088 1.5094 1.5149 1.5221 1.4088 1.4005 1.4023 1.4059 1.5161 1.5164 1.1155 1.3946 1.0929 1.398 1.0912 1.3995 1.0947 1.3963 1.0944 1.0983 1.0996 1.0981 1.0974 1.1009 1.0982 1.4 1.089 1.3975 1.089 1.3958 1.0893 1.3988 1.089 1.0883 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 4 8 1 1 1 5 5 6 4 4 9 4 4 10 1 1 1 13 13 14 2 2 3 5 5 15 6 6 16 5 5 17 6 6 18 7 7 7 26 26 27 7 7 7 29 29 30 9 9 19 10 10 20 11 11 19 12 12 20 15 15 17 16 16 18 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 7 38 5 6 8 6 8 8 9 11 11 10 12 12 13 14 21 14 21 21 3 4 4 15 22 22 16 23 23 17 24 24 18 25 25 26 27 28 27 28 28 29 30 31 30 31 31 19 32 32 20 33 33 19 34 34 20 35 35 17 36 36 18 37 37 104.6368 111.7634 107.5951 104.5912 107.0881 114.795 114.6696 107.3763 118.1893 122.6944 119.1163 121.1131 119.3478 119.5319 106.9096 106.3671 108.9213 113.5331 110.3288 110.5493 119.2637 110.1553 130.568 120.3607 120.0777 119.561 120.0809 120.5191 119.3991 120.2809 120.9492 118.7613 120.0688 120.3936 119.5366 111.0453 111.7869 112.6095 107.1498 106.8491 107.088 111.2422 111.5175 112.4861 107.5875 107.0073 106.7115 120.2355 119.8277 119.9366 120.2824 119.6718 120.0457 120.3839 119.4898 120.1258 120.257 119.7421 120.0008 119.6094 120.1083 120.2815 119.763 120.1405 120.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 38 38 1 1 6 6 8 8 1 1 5 5 8 8 1 1 5 5 6 6 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 1 1 1 14 14 14 21 21 21 1 1 1 13 13 13 21 21 21 5 5 22 22 6 6 23 23 5 5 24 24 6 6 25 25 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 35 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 7 7 7 8 8 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 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 20 20 20 20 19 19 19 19 20 20 20 20 5 6 8 13 14 21 3 4 9 11 9 11 9 11 10 12 10 12 10 12 2 3 2 3 2 3 15 22 15 22 17 24 17 24 16 23 16 23 18 25 18 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 19 32 19 32 20 33 20 33 19 34 19 34 20 35 20 35 17 36 17 36 18 37 18 37 15 36 15 36 16 37 16 37 -55.3492 -177.8404 68.4015 118.3932 -119.9903 -0.8198 -3.2058 175.6213 -51.3023 128.6347 64.6499 -115.4132 -170.307 9.6299 131.3872 -49.5898 13.7198 -167.2571 -115.0588 63.9643 21.6676 -159.6794 140.9562 -40.3908 -90.1934 88.4596 178.7502 -1.5079 -1.1891 178.5528 -178.6661 2.4131 1.2702 -177.6505 -179.7135 0.6256 1.2652 -178.3957 179.493 -0.8863 -1.4683 178.1524 176.7795 -63.6136 57.0001 59.8023 179.4092 -59.9771 -64.9221 54.6847 175.2985 177.1236 57.0089 -62.8407 -65.5828 174.3024 54.4529 59.0228 -61.0919 179.0585 0.3047 -179.843 -179.4385 0.4137 -0.2689 179.8676 179.3958 -0.4677 -0.4719 179.7937 178.4723 -1.2622 0.6752 -179.4341 -178.9487 0.942 0.5075 -179.8023 -179.3446 0.3456 -0.5328 179.7418 179.3303 -0.3952 -0.4258 179.8845 179.3069 -0.3828 0.3284 -179.946 -179.562 0.1636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 228 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 38 38 38 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= 12880 NPrTT= 64734 LenC2= 11774 LenP2D= 37648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.75D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00404 0.00524 0.00553 0.00732 0.00859 0.01462 0.01652 0.01845 0.01974 0.02032 0.02037 0.02068 0.02082 0.02103 0.02106 0.02112 0.02113 0.02115 0.02118 0.02119 0.02122 0.02129 0.02140 0.02149 0.02173 0.04198 0.04602 0.04787 0.05639 0.05668 0.05760 0.05772 0.06712 0.07867 0.08228 0.11289 0.14538 0.15517 0.15691 0.15973 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16008 0.16024 0.16030 0.16053 0.16065 0.16219 0.16797 0.18432 0.19048 0.19961 0.20332 0.21991 0.22000 0.22012 0.22048 0.22707 0.23448 0.23815 0.24524 0.25321 0.27700 0.28186 0.30445 0.30670 0.31292 0.31997 0.33263 0.33587 0.33698 0.33814 0.33887 0.33929 0.34044 0.34197 0.34324 0.34557 0.34832 0.34900 0.34926 0.34931 0.34967 0.34998 0.35210 0.36473 0.40625 0.41461 0.41577 0.41869 0.43362 0.45047 0.45194 0.45525 0.45829 0.45942 0.46056 0.46917 0.48069 0.49371 0.51122 0.95003 RFO step: Lambda=-1.61267065D-07. 1 2 3 0.00210313 0.00000217 0.00000000 0.00000119 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 3.65852 3.63743 2.63952 1.88472 2.36660 2.90453 2.93890 2.91864 2.68672 2.67752 2.68241 2.67871 2.90766 2.90878 2.08744 2.66073 2.06941 2.66658 2.06831 2.67430 2.06575 2.66978 2.06863 2.09386 2.08395 2.08838 2.09280 2.08374 2.08951 2.67670 2.07068 2.67223 2.07049 2.66671 2.07081 2.67026 2.07063 2.07057 2.07074 1.77368 1.88342 1.87624 1.87629 1.96286 1.97860 1.97126 1.79772 2.05960 2.15311 2.06788 2.07996 2.12300 2.07686 1.92331 1.88074 1.83621 1.97932 1.92314 1.91524 2.11193 1.98777 2.18121 2.11145 2.07947 2.09209 2.10240 2.08864 2.09214 2.10398 2.10178 2.07700 2.10147 2.08731 2.09440 1.92006 1.94222 1.93319 1.89332 1.88524 1.88828 1.91942 1.93357 1.93819 1.90141 1.87957 1.89038 2.09797 2.08893 2.09627 2.09996 2.08697 2.09625 2.10379 2.08416 2.09522 2.10069 2.08625 2.09624 2.08129 2.10061 2.10129 2.08460 2.09894 2.09963 -1.11496 3.03237 1.06564 1.82603 -2.28922 -0.24662 -0.05640 3.01625 -1.20599 1.85691 0.86518 -2.35510 2.90166 -0.31862 2.68201 -0.54849 0.61087 -2.61964 -1.52515 1.52753 0.37960 -2.83412 2.50712 -0.70660 -1.63513 1.43434 3.07136 -0.05005 0.00453 -3.11688 -3.06154 0.11173 0.00101 -3.10890 3.08002 -0.05632 0.02496 -3.11138 -3.08342 0.05673 -0.03059 3.10956 3.13398 -1.05033 1.05096 1.02406 3.12294 -1.05895 -1.13054 0.96834 3.06964 3.12689 1.02393 -1.07759 -1.02255 -3.12551 1.05615 1.13637 -0.96659 -3.06811 -0.00682 -3.14061 3.11445 -0.01934 -0.00517 3.14040 3.13116 -0.00645 -0.00430 -3.13906 3.10606 -0.02870 0.01650 -3.12972 -3.12364 0.01332 0.00347 -3.13809 3.13722 -0.00434 -0.00929 3.13813 3.12830 -0.00747 0.00204 -3.13958 3.13676 -0.00486 0.00366 3.13942 -3.13328 0.00248 0.00003 0.00004 0.00001 -0.00003 0.00004 0.00008 -0.00002 -0.00006 0.00005 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00004 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00006 -0.00003 0.00003 0.00000 -0.00006 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0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00004 0.00000 -0.00004 -0.00001 0.00008 0.00007 -0.00005 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00005 -0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 -0.00015 0.00021 -0.00017 -0.00016 0.00028 -0.00001 -0.00008 0.00014 -0.00004 -0.00018 0.00018 0.00001 -0.00002 0.00002 0.00010 0.00001 -0.00005 -0.00006 -0.00009 -0.00001 0.00012 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00010 -0.00002 0.00003 -0.00003 -0.00004 -0.00004 0.00007 0.00003 -0.00002 -0.00005 -0.00001 -0.00002 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0.00014 0.00004 0.00028 0.00018 -0.00004 -0.00001 -0.00035 -0.00032 0.00002 0.00004 0.00023 0.00025 0.00026 -0.00010 0.00032 -0.00004 -0.00006 -0.00005 0.00004 0.00005 -0.00033 0.00004 -0.00036 0.00000 -0.00002 -0.00003 -0.00004 -0.00005 3.65853 3.63758 2.63958 1.88464 2.36666 2.90486 2.93894 2.91851 2.68683 2.67756 2.68242 2.67870 2.90761 2.90873 2.08741 2.66072 2.06940 2.66664 2.06834 2.67443 2.06569 2.66985 2.06862 2.09388 2.08399 2.08841 2.09286 2.08377 2.08951 2.67676 2.07069 2.67227 2.07050 2.66667 2.07082 2.67029 2.07064 2.07059 2.07075 1.77375 1.88319 1.87634 1.87652 1.96233 1.97820 1.97173 1.79783 2.05939 2.15349 2.06777 2.07954 2.12344 2.07690 1.92283 1.88104 1.83639 1.97947 1.92290 1.91533 2.11197 1.98746 2.18148 2.11152 2.07941 2.09209 2.10240 2.08863 2.09214 2.10402 2.10177 2.07695 2.10145 2.08741 2.09433 1.92021 1.94218 1.93329 1.89327 1.88516 1.88821 1.91960 1.93362 1.93826 1.90126 1.87953 1.89025 2.09797 2.08897 2.09621 2.09993 2.08699 2.09626 2.10379 2.08417 2.09520 2.10069 2.08628 2.09620 2.08127 2.10062 2.10130 2.08462 2.09894 2.09961 -1.11517 3.03244 1.06573 1.82663 -2.28854 -0.24560 -0.05654 3.01626 -1.20608 1.85783 0.86521 -2.35407 2.90187 -0.31740 2.68393 -0.54573 0.61276 -2.61691 -1.52368 1.52984 0.38090 -2.83267 2.50849 -0.70508 -1.63392 1.43570 3.07181 -0.04984 0.00400 -3.11765 -3.06208 0.11150 0.00148 -3.10812 3.08072 -0.05576 0.02483 -3.11165 -3.08418 0.05576 -0.03053 3.10941 3.13381 -1.05050 1.05075 1.02375 3.12263 -1.05930 -1.13090 0.96798 3.06923 3.12627 1.02333 -1.07810 -1.02347 -3.12641 1.05535 1.13532 -0.96761 -3.06905 -0.00665 -3.14049 3.11486 -0.01898 -0.00503 3.14044 3.13144 -0.00627 -0.00434 -3.13907 3.10571 -0.02902 0.01652 -3.12968 -3.12341 0.01357 0.00373 -3.13819 3.13753 -0.00438 -0.00935 3.13808 3.12834 -0.00741 0.00172 -3.13955 3.13641 -0.00486 0.00363 3.13939 -3.13332 0.00243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000019 0.008191 0.002104 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.049142e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 4 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 4 7 8 38 8 5 6 8 9 11 10 12 13 14 21 15 22 16 23 17 24 18 25 26 27 28 29 30 31 19 32 20 33 19 34 20 35 36 37 1.936 1.9248 1.3968 0.9974 1.2524 1.537 1.5552 1.5445 1.4217 1.4169 1.4195 1.4175 1.5387 1.5393 1.1046 1.408 1.0951 1.4111 1.0945 1.4152 1.0931 1.4128 1.0947 1.108 1.1028 1.1051 1.1075 1.1027 1.1057 1.4164 1.0958 1.4141 1.0957 1.4112 1.0958 1.413 1.0957 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 4 8 1 1 1 5 5 6 4 4 9 4 4 10 1 1 1 13 13 14 2 2 3 5 5 15 6 6 16 5 5 17 6 6 18 7 7 7 26 26 27 7 7 7 29 29 30 9 9 19 10 10 20 11 11 19 12 12 20 15 15 17 16 16 18 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 7 38 5 6 8 6 8 8 9 11 11 10 12 12 13 14 21 14 21 21 3 4 4 15 22 22 16 23 23 17 24 24 18 25 25 26 27 28 27 28 28 29 30 31 30 31 31 19 32 32 20 33 33 19 34 34 20 35 35 17 36 36 18 37 37 101.6243 107.9119 107.5006 107.5037 112.4636 113.3653 112.9449 103.002 118.0062 123.364 118.481 119.173 121.6389 118.9956 110.1976 107.7584 105.2071 113.4069 110.1875 109.7352 121.0048 113.8906 124.9744 120.977 119.145 119.8679 120.4587 119.67 119.8706 120.5489 120.423 119.0036 120.4055 119.5941 120.0003 110.0116 111.2809 110.7637 108.4795 108.0165 108.1904 109.9745 110.7851 111.0503 108.9425 107.6915 108.3108 120.2046 119.6866 120.1073 120.3189 119.5743 120.1064 120.5382 119.4136 120.047 120.3609 119.5331 120.1054 119.249 120.3561 120.3948 119.4388 120.2604 120.2999 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 4 4 4 38 38 1 1 6 6 8 8 1 1 5 5 8 8 1 1 5 5 6 6 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 1 1 1 14 14 14 21 21 21 1 1 1 13 13 13 21 21 21 5 5 22 22 6 6 23 23 5 5 24 24 6 6 25 25 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 7 7 7 8 8 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 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 20 20 20 20 19 19 19 19 20 20 20 5 6 8 13 14 21 3 4 9 11 9 11 9 11 10 12 10 12 10 12 2 3 2 3 2 3 15 22 15 22 17 24 17 24 16 23 16 23 18 25 18 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 19 32 19 32 20 33 20 33 19 34 19 34 20 35 20 35 17 36 17 36 18 37 18 37 15 36 15 36 16 37 16 -63.8824 173.7419 61.0564 104.6236 -131.1624 -14.1302 -3.2314 172.8184 -69.0981 106.3934 49.5714 -134.9371 166.253 -18.2556 153.6678 -31.4264 35.0001 -150.0942 -87.3846 87.5212 21.7495 -162.3828 143.6472 -40.4851 -93.6862 82.1815 175.9762 -2.8678 0.2597 -178.5842 -175.4135 6.4015 0.0578 -178.1271 176.4721 -3.227 1.4303 -178.2688 -176.667 3.2503 -1.7524 178.1648 179.5637 -60.1797 60.2158 58.6745 178.9311 -60.6734 -64.7749 55.4816 175.8772 179.1578 58.667 -61.7412 -58.5879 -179.0787 60.5132 65.109 -55.3817 -175.7899 -0.3909 -179.9436 178.4448 -1.1079 -0.296 179.9319 179.4025 -0.3696 -0.2462 -179.8549 177.9642 -1.6445 0.9453 -179.3198 -178.9716 0.7633 0.1986 -179.7994 179.7493 -0.2487 -0.5324 179.8014 179.2385 -0.4278 0.1171 -179.8849 179.7233 -0.2787 0.2095 179.8756 -179.5239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.24569999999983 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74105 1.22732 0.97826 1.00679 1.07107 0.85704 1.79195 1.80876 1.79585 0.21212 0.20948 0.21224 0.61564 0.83083 0.65734 0.38408 0.81167 0.51424 1.13234 0.85935 0.95147 0.88882 1.25649 0.99877 1.20511 0.51138 0.20824 0.39107 1.13244 0.85921 0.97268 0.83695 1.02280 1.31218 1.07941 0.35780 0.43937 0.18302 1.17426 0.81366 0.69610 0.86774 0.90068 0.88880 0.83997 0.10831 0.21711 0.13832 1.17434 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0.87538 0.93144 0.18659 0.05341 0.11657 1.17438 0.81408 0.75427 0.52563 0.91483 0.92245 0.78653 0.06283 0.06172 0.23202 1.17439 0.81412 0.75500 0.53169 0.82048 0.88968 0.91071 0.20387 0.16276 -0.01717 1.17439 0.81412 0.75618 0.52759 0.92707 0.90925 0.78285 0.15485 -0.00816 0.20640 0.50852 0.22758 0.51400 0.19785 0.51575 0.21941 0.51057 0.20108 0.51210 0.20163 0.51324 0.27683 0.51207 0.22783 0.51154 0.26804 0.51373 0.27636 0.50991 0.24080 0.51184 0.26800 0.51953 0.24639 0.51911 0.24872 0.51917 0.25050 0.51928 0.25087 0.51950 0.24887 0.51931 0.24711 0.46938 0.15391 -0.6269 -0.3636 -0.3084 0.7877 -114.6545 -110.9052 -130.1715 -1.2833 -3.8964 -2.2508 3.9226 7.6719 -11.5945 -1.2833 -3.8964 -2.2508 68.2438 17.3130 11.1374 6.7267 18.3712 -9.0349 -6.5768 16.2485 22.0274 -1.3633 -3463.4992 -2219.2019 -1267.8105 36.8090 -22.2665 -67.9926 -275.8691 63.1251 -154.5810 -915.7771 -806.9375 -563.2463 -25.5512 16.7252 -25.0054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.24569999999983 AuxInfo=1/0/N:13,14,19,20,15,17,16,18,9,11,10,12,7,5,6,8,4,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:38SOO1CC3C3CC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s1;s2s3s4;s5;s6;s5;s6;s7;s7;s9;s10;s11;s12;s15s17;s16s18;s7;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.951166 0.000000 4.094647 2.306834 0.000000 1.936005 2.466527 2.484196 0.000000 2.810726 3.726473 3.005892 1.537011 0.000000 2.824520 3.198112 3.122495 1.555201 2.584000 0.000000 1.924845 3.296545 4.380241 2.992471 3.321480 4.371144 0.000000 2.901474 1.396776 1.252351 1.544477 2.568795 2.425876 3.387996 0.000000 3.331272 4.953361 4.330345 2.536930 1.421749 3.041358 4.091903 3.865828 0.000000 4.129485 4.253004 3.415083 2.566260 2.970289 1.419470 5.532804 3.219092 3.191597 0.000000 3.800491 4.125540 2.969877 2.601022 1.416884 3.798397 3.618573 2.956894 2.439300 4.011540 0.000000 3.059944 3.476946 4.104263 2.596310 3.854592 1.417515 4.843995 3.250648 4.185808 2.444373 5.101027 0.000000 2.849146 4.759802 5.461774 3.894182 3.662807 5.245990 1.538669 4.594472 4.022051 6.254363 3.822454 5.837463 0.000000 2.807437 3.594662 5.243627 4.142121 4.770549 5.357951 1.539260 4.217150 5.571875 6.646786 5.044689 5.510300 2.572657 0.000000 4.549591 6.168313 5.300439 3.846225 2.462616 4.402837 4.944957 5.025425 1.407998 4.320634 2.822367 5.572611 4.493304 6.471095 0.000000 5.227612 5.274336 4.551545 3.871602 4.357639 2.456990 6.797485 4.417651 4.379090 1.411095 5.400881 2.822171 7.541943 7.812859 5.415474 0.000000 4.903710 5.529109 4.266501 3.891193 2.459392 4.960303 4.558444 4.368784 2.814338 4.962322 1.415177 6.293555 4.309594 6.021374 2.439463 6.276371 0.000000 4.432371 4.675956 5.092313 3.892531 5.001662 2.456107 6.251107 4.443971 5.146084 2.820972 6.252698 1.412787 7.200048 6.874577 6.455233 2.441409 7.373003 0.000000 5.222293 6.417271 5.282658 4.386088 2.852380 5.213530 5.151459 5.236622 2.448562 5.098982 2.454291 6.499814 4.628915 6.675636 1.416448 6.290677 1.411160 7.468844 0.000000 5.356623 5.459520 5.286665 4.397871 5.211094 2.844503 7.109027 4.929395 5.231882 2.450598 6.384514 2.451675 7.958617 7.917955 6.393470 1.414083 7.372351 1.413040 7.384704 0.000000 2.457778 2.847961 3.558732 2.756124 2.973466 4.268788 1.104623 2.768371 4.039314 5.287021 2.933760 4.957137 2.181920 2.176651 4.847914 6.619067 3.971909 6.360610 4.826072 7.083428 0.000000 3.202146 5.143033 4.827905 2.707219 2.176491 2.757708 4.394912 4.199012 1.095087 2.993156 3.430483 3.639212 4.399046 5.754463 2.171956 3.968371 3.909233 4.472006 3.439731 4.615172 4.549939 0.000000 4.514772 4.568711 3.219064 2.750355 2.619651 2.179660 5.627213 3.313776 2.867290 1.094502 3.387959 3.436952 6.209494 6.878527 3.758037 2.174287 4.173762 3.915402 4.337180 3.440491 5.235839 3.007210 0.000000 4.070958 3.653137 2.375611 2.838960 2.184297 4.109941 3.641480 2.593804 3.437890 4.401608 1.093145 5.341934 4.125268 4.873735 3.914988 5.776309 2.167455 6.522480 3.435303 6.712461 2.707774 4.344508 3.830017 0.000000 2.592805 3.194646 4.422380 2.799506 4.193212 2.177222 4.354765 3.366807 4.610349 3.436894 5.395458 1.094674 5.440774 4.771099 6.011026 3.916728 6.636044 2.177345 6.904928 3.442205 4.626424 4.081891 4.342347 5.562117 0.000000 3.844167 5.331364 5.982373 4.765998 4.449074 6.203216 2.182218 5.236367 4.900056 7.176127 4.291993 6.835608 1.108023 2.819157 5.191680 8.504284 4.615029 8.219412 5.061466 8.970439 2.554291 5.398331 7.045774 4.437630 6.415954 0.000000 3.041578 5.005442 5.260788 3.645386 3.011097 4.960518 2.194380 4.524741 3.174038 5.771693 3.126702 5.753565 1.102776 3.529652 3.450759 7.080170 3.399565 7.064621 3.560450 7.649502 2.511235 3.693123 5.590639 3.666605 5.557447 1.793998 0.000000 3.034925 5.382928 6.301683 4.449765 4.336495 5.613498 2.189621 5.322119 4.432974 6.686097 4.730414 6.008224 1.105121 2.845129 4.910904 7.877154 5.175421 7.310123 5.266073 8.154877 3.102181 4.577229 6.761478 5.132065 5.516645 1.790660 1.788382 0.000000 3.812163 4.306327 5.781181 4.973394 5.410530 6.299308 2.181840 4.903662 6.252758 7.525465 5.424167 6.553782 2.817827 1.107461 6.997021 8.748796 6.264813 7.931146 7.007111 8.933544 2.549539 6.565294 7.650428 5.150870 5.849570 2.610844 3.824129 3.189829 0.000000 2.965844 2.910543 4.860524 4.073167 4.983995 5.149735 2.188563 3.841010 5.934692 6.463820 5.300508 5.167371 3.525394 1.102667 6.972936 7.552790 6.441708 6.481739 7.201549 7.568099 2.496464 6.074693 6.781700 4.980587 4.381177 3.823322 4.364145 3.853372 1.798657 0.000000 3.000350 4.346797 6.110030 4.681932 5.344574 5.727952 2.194224 4.991372 5.929761 7.074076 5.803758 5.683798 2.848669 1.105723 6.834655 8.152515 6.723678 6.982544 7.199239 8.119280 3.101530 5.942805 7.409066 5.777185 4.835432 3.192944 3.860822 2.675402 1.786995 1.790140 0.000000 5.229123 7.101770 6.312033 4.706547 3.450844 5.053380 5.753054 5.992508 2.170557 4.889940 3.918087 6.099688 5.157984 7.243362 1.095754 5.798285 3.435254 6.845074 2.182684 6.717387 5.791043 2.496101 4.406342 5.010725 6.560750 5.875876 4.123080 5.387606 7.795335 7.797164 7.481173 0.000000 6.210811 6.175201 5.138977 4.737233 4.984034 3.445799 7.698807 5.215617 4.909142 2.172048 5.882799 3.917768 8.365706 8.785205 5.739156 1.095657 6.597317 3.436753 6.540828 2.180465 7.449403 4.585416 2.496978 6.279345 5.012273 9.300054 7.809856 8.740741 9.684558 8.546561 9.163976 6.044367 0.000000 5.773528 6.092105 4.710847 4.771505 3.446353 5.900215 5.157525 4.990864 3.910129 5.871918 2.174114 7.240612 4.876960 6.520643 3.435757 7.175641 1.095825 8.332241 2.177334 8.310849 4.450400 5.005021 5.024310 2.483528 7.557871 4.952173 4.052735 5.818206 6.598554 6.939038 7.304784 4.346022 7.437498 0.000000 4.988807 5.248923 5.976092 4.767566 5.963503 3.444579 6.824339 5.256528 6.089801 3.916678 7.230235 2.173183 7.809744 7.255545 7.408355 3.436999 8.376256 1.095730 8.462841 2.179575 7.037132 5.345063 5.011095 7.468192 2.500281 8.831246 7.783277 7.812920 8.337216 6.803609 7.241824 7.749790 4.346498 9.340303 0.000000 6.248244 7.482595 6.283154 5.481439 3.948076 6.275760 6.067742 6.304356 3.442402 6.076719 3.448175 7.556329 5.369217 7.567260 2.185303 7.197906 2.180950 8.481347 1.095697 8.329608 5.758820 4.345899 5.265802 4.338640 7.972910 5.672610 4.288200 5.957040 7.812592 8.158730 8.067838 2.519841 7.348828 2.514231 9.476392 0.000000 6.401764 6.456849 6.269272 5.493537 6.273323 3.940279 8.182896 5.977337 6.216825 3.443893 7.431231 3.445299 9.024242 8.950209 7.310392 2.182223 8.373689 2.181705 8.328481 1.095787 8.173500 5.555657 4.345634 7.761160 4.348035 10.047158 8.710448 9.179921 9.979416 8.570561 9.109894 7.546066 2.515885 9.304840 2.515505 9.231684 0.000000 3.943852 0.997351 2.352595 3.313358 4.464400 3.928539 4.096026 1.950022 5.762756 4.805180 4.659808 4.191004 5.560174 4.237670 6.925308 5.739844 6.042685 5.242002 7.052086 5.937311 3.507884 6.017122 5.060510 3.999200 3.972319 6.012025 5.818709 6.245878 4.795399 3.435441 5.057461 7.897825 6.565218 6.478903 5.778946 8.093277 6.873130 0.000000 0.3930597 0.2861978 0.2181113 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= 237 238 238 238 238 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 64734 LenC2= 11714 LenP2D= 37245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.14D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1205.52922754679 -1205.56302112873 -0.033793581945 -1205.80275813923 -0.239737010500 -1204.85825424258 0.944503896649 -1205.84874059597 -0.990486353389 -1205.94338483658 -0.094644240612 -1205.94453515467 -0.001150318089 -1205.94470127989 -0.000166125220 -1205.94473918681 -0.000037906916 -1205.94474287361 -0.000003686799 -1205.94457141867 0.000171454934 -1205.94457195858 -0.000000539910 -1205.94457177961 0.000000178975 -1205.94457220251 -0.000000422904 -1205.94457223367 -0.000000031162 -1205.94457223527 -0.000000001600 -1205.94457223535 -0.000000000071 -1205.94457223541 -0.000000000065 -1205.94457223542 -0.000000000007 -1205.94457224 19 1.201938889495e+03 -6.288615418626e+03 2.150496585992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.46655470e-01 -1.43057385e-01 -1.21351796e-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 16 8 8 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 1 1 1 0.008401412 -0.001462666 -0.045337802 0.003069951 -0.032891219 -0.004881811 0.005780972 0.018957514 0.066084866 -0.005153421 -0.000863784 0.008042421 0.004400657 0.001022203 0.005703300 0.003318097 0.002693948 0.002487268 -0.005237215 0.000203213 0.009260889 -0.001081460 -0.009815556 -0.036542177 0.004315481 0.002920258 -0.007259438 -0.003620106 0.007148208 0.004610272 -0.000145521 -0.005908510 0.012328041 0.000413313 -0.010540881 -0.001306459 -0.012615189 0.008906980 -0.003967127 -0.005109954 -0.014973773 0.005121428 -0.000400226 0.005783487 -0.007122428 0.003790105 0.008502337 0.001380164 -0.004695326 0.003204762 0.007809740 0.004785008 -0.006832327 -0.003276210 -0.006994962 0.008919606 0.002741934 0.010240438 0.002212726 -0.003116990 0.002182101 -0.001394492 -0.005925996 -0.000044420 -0.002398680 -0.000478889 -0.001777031 0.000589388 0.000393153 0.000509614 0.000955746 -0.002489065 -0.001433426 0.000848613 -0.000238808 -0.006494289 -0.002114744 0.001673691 0.001418766 0.002031102 0.001370949 0.003203879 -0.003401513 -0.003635633 -0.007409497 -0.000794826 0.001409924 0.000940971 0.001018967 0.000989639 0.001093904 0.001071097 -0.005633878 -0.000583349 0.002830654 -0.003730991 0.001781612 0.004132402 0.000705963 -0.001809625 0.000874722 0.003955149 0.002552298 -0.003358204 -0.001725256 -0.003124600 0.004179837 0.000798173 0.004778160 0.001025020 -0.001339971 0.000752875 0.006718385 0.001141965 0.066084866 0.010152135 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1205.96858528854 -1205.96877843463 -0.000193146091 -1205.96877760582 0.000000828818 -1205.96852270197 0.000254903850 -1205.96851826416 0.000004437808 -1205.96852426155 -0.000005997387 -1205.96852425927 0.000000002278 -1205.96852429707 -0.000000037807 -1205.96852429921 -0.000000002132 -1205.96852429962 -0.000000000409 -1205.96852429960 0.000000000017 -1205.96852430 11 1.200693883181e+03 -6.215892397977e+03 2.114882748964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.069917 -18.818853 -18.774188 -10.047492 -9.973293 -9.932765 -9.928550 -9.924429 -9.909640 -9.908603 -9.908376 -9.907579 -9.907157 -9.906977 -9.906788 -9.906664 -9.905583 -9.904687 -9.886175 -9.882840 -7.670725 -5.694425 -5.689804 -5.679196 -1.027546 -0.944213 -0.797814 -0.775921 -0.746840 -0.721801 -0.679595 -0.677131 -0.673464 -0.653389 -0.616172 -0.611306 -0.576176 -0.551559 -0.547891 -0.539934 -0.515872 -0.503619 -0.472033 -0.463858 -0.437228 -0.426826 -0.420559 -0.414284 -0.402771 -0.399240 -0.395932 -0.388685 -0.377367 -0.372746 -0.372324 -0.370015 -0.359183 -0.350455 -0.337817 -0.333336 -0.326411 -0.317579 -0.312522 -0.308117 -0.302824 -0.300542 -0.298836 -0.292831 -0.280277 -0.265840 -0.244610 -0.233619 -0.226680 -0.226169 -0.217781 -0.179821 -0.074847 -0.052445 -0.042120 -0.034207 -0.028978 0.008041 0.018355 0.030748 0.086854 0.092998 0.094241 0.100325 0.106706 0.111777 0.117382 0.129612 0.131594 0.133585 0.136083 0.138842 0.146285 0.155103 0.157477 0.160086 0.163553 0.172271 0.174191 0.176209 0.183065 0.190174 0.197770 0.211403 0.214236 0.220609 0.226456 0.234075 0.243673 0.246879 0.255138 0.259646 0.264747 0.274153 0.280584 0.283838 0.287570 0.291382 0.305943 0.311084 0.322641 0.325517 0.331105 0.335147 0.340401 0.348863 0.351940 0.356080 0.358050 0.365499 0.367410 0.373816 0.376046 0.387325 0.394770 0.402071 0.408958 0.412735 0.415595 0.419781 0.429769 0.437306 0.439826 0.446063 0.450482 0.454105 0.474971 0.487406 0.492033 0.499534 0.503007 0.506254 0.534348 0.549039 0.558100 0.572744 0.583848 0.594899 0.602115 0.610647 0.616545 0.628028 0.629256 0.647842 0.653086 0.660838 0.671941 0.698431 0.705593 0.711709 0.727145 0.745203 0.747128 0.781711 0.799378 0.819566 0.825866 0.844412 0.877820 0.893459 0.910806 0.917027 0.925633 0.933693 0.936610 0.971780 0.975049 0.980290 0.989589 1.010331 1.020201 1.042561 1.048129 1.063739 1.067425 1.102322 1.118378 1.131011 1.142678 1.147180 1.169173 1.178123 1.192062 1.206976 1.228878 1.258088 1.267746 1.282064 1.302288 1.330895 1.384856 1.404072 1.509839 1.519736 1.618459 1.789636 5.198348 5.262166 5.353874 7.506133 22.284469 22.389575 22.457067 22.505090 22.552060 22.553166 22.564199 22.580977 22.637801 22.645755 22.656530 22.662666 22.683145 22.693192 22.732899 22.780150 22.780697 41.458709 41.565506 191.753235 121.096046 29.115521 29.116477 15.956387 15.957735 15.959731 15.954797 15.954869 15.955866 15.955557 15.955670 15.955779 15.954232 15.955583 15.954365 15.955719 15.954211 15.954181 15.956826 15.956767 18.393011 17.452674 17.459674 17.473421 2.502902 2.853885 1.483899 1.493105 1.558905 1.455910 1.606878 1.603292 1.636930 1.729481 1.365514 2.052591 1.700579 1.442623 1.506219 1.521858 1.497049 1.539323 1.008897 1.233572 1.433965 1.635951 1.551887 1.816602 1.363634 1.356975 1.232980 1.382840 1.279364 1.212613 1.247018 1.280541 1.305331 1.877276 1.001925 1.536603 1.044853 1.257911 1.351614 1.386903 1.257883 1.268372 1.452486 1.554170 2.256424 1.717411 2.107417 1.185954 1.221583 1.243021 1.413069 1.963856 2.039367 1.524478 1.428048 1.503289 1.708160 1.904483 2.199053 1.587869 1.460945 1.470415 1.507656 1.301063 1.481317 1.156996 1.207812 1.141859 1.296352 1.423925 1.172124 1.185251 1.670660 1.261902 1.227925 1.278727 1.241906 1.059287 1.249839 1.624901 1.123742 1.359492 1.560645 1.147177 1.261400 1.205064 1.378495 1.486145 1.409988 1.350148 1.289230 1.328647 1.357842 1.384166 1.675201 1.556811 1.455502 1.491365 1.430556 1.526650 1.520815 1.361978 1.746396 1.616338 1.499717 1.647074 1.768392 1.959031 1.629351 1.581674 1.613364 1.643364 1.522832 1.763016 1.852010 1.836886 1.964485 1.759336 1.783758 1.854195 2.087725 2.257044 2.108696 1.970823 2.480833 2.195525 1.985397 2.126063 2.408435 2.500161 2.322039 1.860805 2.216768 2.119829 2.010510 1.965043 2.096011 2.273591 2.326307 2.688825 2.840981 3.106135 2.346050 1.908455 2.188027 2.118626 2.056606 2.495882 2.549578 2.849645 2.622722 2.572818 2.666984 2.342444 2.700798 2.620634 2.684147 2.713161 2.777607 2.981119 2.943317 2.930302 2.849377 2.903333 2.900950 3.045393 2.932826 2.880256 2.933664 2.945925 2.927839 3.098998 2.761584 2.990904 2.887962 2.794435 2.789725 2.631315 2.698238 2.671532 2.692128 2.862047 2.772141 2.685641 2.940806 2.795568 2.892513 2.897238 2.795628 2.927661 2.952089 2.825068 2.938166 2.984377 4.870653 5.308662 13.886794 13.831626 13.860870 29.759140 57.407769 57.406675 57.397859 57.411764 57.409172 57.407671 57.406429 57.405675 57.399293 57.392990 57.381099 57.398217 57.397293 57.399056 57.392210 57.382067 57.381385 105.853286 105.838495 495.287265 1.200693883181D+03 PT6131.600S 2018-04-26T08:36:28.000+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 S O O 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 H H H 0.274257 -0.403019 -0.195865 -0.644940 0.401112 0.494070 -0.321878 0.205077 -0.341461 -0.390337 -0.421801 -0.342616 -0.671772 -0.670837 -0.265544 -0.245394 -0.249882 -0.248731 -0.245540 -0.244542 0.263895 0.288148 0.264837 0.288349 0.286266 0.209932 0.260099 0.220420 0.209903 0.249293 0.220156 0.234079 0.232168 0.230323 0.229851 0.231631 0.233579 0.376713 0.00000 -9.93277 -9.92855 -9.92443 -9.90964 -9.90860 -9.90838 -9.90758 -9.90716 -9.90698 -9.90679 -9.90666 -9.90558 -9.90469 -9.88618 -9.88284 -7.67073 -5.69443 -5.68980 -5.67920 -1.02755 -0.94421 -0.79781 -0.77592 -0.74684 -0.72180 -0.67960 -0.67713 -0.67346 -0.65339 -0.61617 -0.61131 -0.57618 -0.55156 -0.54789 -0.53993 -0.51587 -0.50362 -0.47203 -0.46386 -0.43723 -0.42683 -0.42056 -0.41428 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5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74108 1.22728 0.97873 1.00715 1.07521 0.87785 1.79259 1.80699 1.79445 0.21214 0.20982 0.21257 0.62046 0.80632 0.63619 0.45280 0.80144 0.54766 1.13238 0.85931 0.95571 0.89800 1.25322 1.01662 1.16957 0.49603 0.24040 0.36559 1.13254 0.85912 0.97624 0.86214 1.02396 1.27824 1.07227 0.36548 0.43292 0.21957 1.17444 0.81368 0.69977 0.87175 0.87327 0.86373 0.81171 0.10803 0.16352 0.16623 1.17440 0.81387 0.75005 0.41089 0.83662 0.85254 0.89002 0.07374 -0.10299 -0.15131 1.17441 0.81384 0.74922 0.42306 0.85354 0.88250 0.83874 -0.18334 -0.08400 0.08170 1.17445 0.81410 0.71997 0.70524 0.77797 0.87536 0.90943 0.09132 0.06203 0.18264 1.17468 0.81377 0.80419 0.26227 0.71379 0.80973 0.89200 0.18724 0.09038 0.07960 1.17438 0.81399 0.75294 0.54557 0.84301 0.88244 0.88820 0.18165 0.03884 0.20631 1.17439 0.81399 0.75350 0.55762 0.91715 0.86888 0.82695 0.03921 0.17020 0.22578 1.17437 0.81399 0.75095 0.57228 0.82682 0.90239 0.88831 0.13753 0.15311 0.17680 1.17438 0.81401 0.75241 0.56020 0.91117 0.88652 0.81615 0.04271 0.21476 0.19514 1.17426 0.81430 0.72611 0.67817 0.87830 0.91125 0.91346 0.14054 0.20085 0.19955 1.17426 0.81431 0.72529 0.68424 0.92455 0.85636 0.92258 0.21688 0.11838 0.21987 1.17441 0.81413 0.75347 0.53827 0.82882 0.89784 0.88171 0.10809 0.13897 0.11454 1.17441 0.81412 0.75475 0.53148 0.90809 0.87755 0.82094 0.02962 0.16810 0.15963 1.17441 0.81411 0.75338 0.53776 0.83973 0.88137 0.88543 0.19690 0.02780 0.14539 1.17441 0.81412 0.75435 0.53268 0.90845 0.87223 0.82471 0.04340 0.10640 0.20372 1.17442 0.81415 0.75482 0.54201 0.83645 0.89824 0.86723 0.16873 0.14289 0.04748 1.17443 0.81415 0.75602 0.54101 0.92703 0.86012 0.81301 0.14707 0.06871 0.14088 0.51579 0.22964 0.51459 0.22202 0.51357 0.21986 0.51547 0.23180 0.51178 0.22654 0.50893 0.28783 0.50898 0.23512 0.50876 0.27436 0.50885 0.28492 0.50835 0.24262 0.50898 0.27380 0.51604 0.25615 0.51578 0.25542 0.51610 0.25761 0.51579 0.25737 0.51581 0.25493 0.51573 0.25438 0.47295 0.14844 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 S O O 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 H H H 0.199249 -0.386825 -0.222499 -0.546129 0.452176 0.450327 -0.312505 0.172335 -0.327324 -0.347651 -0.396564 -0.367449 -0.636797 -0.656729 -0.250248 -0.238705 -0.256271 -0.234478 -0.246415 -0.242440 0.254565 0.263395 0.266575 0.252727 0.261681 0.203248 0.255895 0.216879 0.206230 0.249032 0.217218 0.227809 0.228806 0.226292 0.226834 0.229258 0.229887 0.378609 0.00000 -2.76441193e-01 -2.03702995e-01 -1.16062977e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7026 -0.5178 -0.0295 0.8733 -112.2031 -113.4682 -128.9649 0.3010 -5.3131 -3.4111 6.0090 4.7438 -10.7528 0.3010 -5.3131 -3.4111 61.9943 27.7391 23.2971 -0.8112 16.7326 5.5946 -0.9598 -0.8872 27.3992 1.2703 -3691.7953 -2358.1273 -1202.0272 19.5345 -40.5829 -118.5440 -286.8290 44.3419 -188.9211 -991.6360 -821.9707 -544.4580 6.7977 32.9912 -39.5176 0 -1205.9685243 9.69E-9 2.438E-5 4.4675165,3.5269351,-7.9944516,0.2238049,-3.9501909,-2.5360705 C01 [X(C17H18O2S1)] -0.2764412 -0.203703 -0.0116063 @ 0.000016252 -0.000007834 -0.000013016 -0.000024116 -0.000033508 -0.000054621 -0.000022855 0.000028762 0.000029727 0.000078616 0.000013927 0.000039919 -0.000060937 -0.000029987 0.000006396 -0.000013216 -0.000039938 0.000012828 -0.000050171 -0.000089495 0.000004114 0.000041066 -0.000025194 -0.000025171 -0.000013201 0.000055281 -0.000013369 -0.000034214 -0.000011852 0.000015403 0.000025032 -0.000017607 -0.000015723 -0.000009977 0.000017571 -0.000005453 0.000066583 -0.000011744 0.000005480 0.000012582 0.000078227 -0.000000059 0.000041365 -0.000015760 -0.000019595 0.000020546 0.000011528 0.000010613 -0.000025872 0.000035312 0.000017065 0.000004146 -0.000014702 -0.000007633 -0.000030237 -0.000015247 0.000029952 0.000002297 0.000012090 0.000012458 -0.000022184 0.000007071 -0.000021019 0.000010641 0.000006475 0.000017324 0.000001351 -0.000002228 0.000011690 0.000006600 0.000012576 0.000008167 0.000008972 -0.000004222 0.000005032 -0.000011860 0.000009070 -0.000016919 -0.000000690 0.000017067 -0.000003384 -0.000005559 0.000012255 -0.000019285 -0.000013141 -0.000025379 -0.000004545 0.000007287 -0.000013232 -0.000010216 0.000002299 -0.000007147 -0.000010281 -0.000005688 0.000010096 0.000007635 0.000001823 0.000000755 0.000014347 -0.000005047 -0.000003183 0.000001856 0.000009921 0.000007108 0.000002000 -0.000003496 0.000006093 0.000002332 0.000007998 -0.000000089 0.000010485 -0.000012914 0.000027085 -0.000024536 268.24569999999983 AuxInfo=1/0/N:13,14,19,20,15,17,16,18,9,11,10,12,7,5,6,8,4,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:38SOO1CC3C3CC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s1;s2s3s4;s5;s6;s5;s6;s7;s7;s9;s10;s11;s12;s15s17;s16s18;s7;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000275151 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H18O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.24569999999983 0 1 AuxInfo=1/0/N:13,14,19,20,15,17,16,18,9,11,10,12,7,5,6,8,4,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:38SOO1CC3C3CC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s1;s2s3s4;s5;s6;s5;s6;s7;s7;s9;s10;s11;s12;s15s17;s16s18;s7;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13388.inp" -scrdir="/scratch/" chk=000275151-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000275151 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 32 16 16 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 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000237 0.000064 0.123179 0.027969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.320734e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1694.3472627358 244 564 244 76 76 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 38 38 38 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 0 268.24569999999983 AuxInfo=1/0/N:13,14,19,20,15,17,16,18,9,11,10,12,7,5,6,8,4,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:38SOO1CC3C3CC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s1;s2s3s4;s5;s6;s5;s6;s7;s7;s9;s10;s11;s12;s15s17;s16s18;s7;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.951166 0.000000 4.094647 2.306835 0.000000 1.936005 2.466527 2.484196 0.000000 2.810726 3.726474 3.005892 1.537011 0.000000 2.824519 3.198112 3.122496 1.555202 2.584000 0.000000 1.924844 3.296545 4.380241 2.992471 3.321481 4.371144 0.000000 2.901473 1.396776 1.252352 1.544476 2.568795 2.425876 3.387995 0.000000 3.331272 4.953362 4.330345 2.536930 1.421749 3.041359 4.091903 3.865828 0.000000 4.129485 4.253004 3.415083 2.566260 2.970288 1.419470 5.532804 3.219092 3.191597 0.000000 3.800491 4.125541 2.969877 2.601021 1.416884 3.798397 3.618573 2.956894 2.439300 4.011540 0.000000 3.059944 3.476946 4.104263 2.596310 3.854592 1.417514 4.843994 3.250648 4.185808 2.444373 5.101027 0.000000 2.849146 4.759803 5.461775 3.894182 3.662807 5.245991 1.538669 4.594472 4.022051 6.254363 3.822454 5.837463 0.000000 2.807437 3.594662 5.243628 4.142121 4.770550 5.357951 1.539260 4.217150 5.571875 6.646786 5.044689 5.510300 2.572657 0.000000 4.549591 6.168314 5.300439 3.846225 2.462616 4.402838 4.944957 5.025425 1.407998 4.320634 2.822367 5.572611 4.493305 6.471095 0.000000 5.227612 5.274336 4.551544 3.871602 4.357638 2.456990 6.797484 4.417651 4.379090 1.411094 5.400881 2.822171 7.541943 7.812859 5.415474 0.000000 4.903709 5.529109 4.266501 3.891192 2.459391 4.960303 4.558444 4.368784 2.814337 4.962321 1.415177 6.293554 4.309594 6.021374 2.439463 6.276370 0.000000 4.432371 4.675956 5.092313 3.892531 5.001661 2.456107 6.251107 4.443971 5.146085 2.820972 6.252698 1.412787 7.200048 6.874578 6.455234 2.441408 7.373002 0.000000 5.222293 6.417271 5.282658 4.386088 2.852379 5.213530 5.151459 5.236622 2.448562 5.098982 2.454290 6.499814 4.628915 6.675636 1.416447 6.290677 1.411159 7.468844 0.000000 5.356623 5.459520 5.286665 4.397872 5.211094 2.844503 7.109027 4.929395 5.231882 2.450597 6.384513 2.451676 7.958617 7.917955 6.393470 1.414083 7.372350 1.413039 7.384704 0.000000 2.457778 2.847962 3.558732 2.756124 2.973466 4.268788 1.104623 2.768371 4.039314 5.287021 2.933759 4.957137 2.181920 2.176651 4.847914 6.619067 3.971908 6.360611 4.826071 7.083428 0.000000 3.202146 5.143032 4.827905 2.707218 2.176490 2.757708 4.394911 4.199012 1.095087 2.993156 3.430482 3.639212 4.399046 5.754463 2.171956 3.968371 3.909232 4.472006 3.439731 4.615172 4.549939 0.000000 4.514771 4.568711 3.219064 2.750355 2.619650 2.179660 5.627212 3.313776 2.867290 1.094502 3.387958 3.436952 6.209494 6.878527 3.758037 2.174287 4.173761 3.915401 4.337180 3.440490 5.235839 3.007210 0.000000 4.070958 3.653138 2.375610 2.838960 2.184297 4.109941 3.641480 2.593804 3.437890 4.401608 1.093145 5.341933 4.125269 4.873735 3.914988 5.776309 2.167454 6.522479 3.435302 6.712461 2.707774 4.344507 3.830017 0.000000 2.592806 3.194646 4.422380 2.799507 4.193212 2.177222 4.354765 3.366807 4.610350 3.436894 5.395458 1.094673 5.440774 4.771099 6.011026 3.916727 6.636043 2.177345 6.904928 3.442205 4.626424 4.081891 4.342347 5.562117 0.000000 3.844166 5.331364 5.982373 4.765997 4.449075 6.203216 2.182217 5.236366 4.900056 7.176127 4.291993 6.835608 1.108022 2.819157 5.191680 8.504283 4.615030 8.219412 5.061466 8.970439 2.554290 5.398330 7.045773 4.437630 6.415954 0.000000 3.041578 5.005442 5.260788 3.645385 3.011097 4.960518 2.194379 4.524740 3.174038 5.771693 3.126701 5.753565 1.102777 3.529651 3.450760 7.080170 3.399565 7.064621 3.560450 7.649502 2.511234 3.693123 5.590639 3.666605 5.557447 1.793998 0.000000 3.034925 5.382928 6.301683 4.449765 4.336496 5.613498 2.189621 5.322119 4.432974 6.686098 4.730414 6.008224 1.105121 2.845129 4.910905 7.877154 5.175421 7.310124 5.266073 8.154877 3.102180 4.577228 6.761478 5.132065 5.516645 1.790659 1.788382 0.000000 3.812163 4.306327 5.781181 4.973394 5.410530 6.299308 2.181840 4.903662 6.252758 7.525465 5.424166 6.553781 2.817826 1.107460 6.997021 8.748796 6.264813 7.931146 7.007110 8.933543 2.549539 6.565293 7.650427 5.150870 5.849570 2.610843 3.824128 3.189828 0.000000 2.965844 2.910543 4.860525 4.073168 4.983996 5.149735 2.188564 3.841010 5.934693 6.463820 5.300508 5.167371 3.525394 1.102667 6.972936 7.552790 6.441708 6.481740 7.201549 7.568099 2.496465 6.074693 6.781700 4.980588 4.381178 3.823322 4.364144 3.853372 1.798657 0.000000 3.000349 4.346796 6.110029 4.681931 5.344575 5.727952 2.194224 4.991372 5.929761 7.074076 5.803758 5.683797 2.848669 1.105723 6.834655 8.152514 6.723678 6.982544 7.199238 8.119280 3.101530 5.942804 7.409066 5.777185 4.835432 3.192944 3.860822 2.675402 1.786995 1.790140 0.000000 5.229123 7.101770 6.312032 4.706547 3.450843 5.053380 5.753054 5.992507 2.170556 4.889939 3.918087 6.099688 5.157984 7.243363 1.095754 5.798284 3.435253 6.845074 2.182685 6.717387 5.791043 2.496101 4.406342 5.010725 6.560750 5.875876 4.123080 5.387606 7.795335 7.797164 7.481173 0.000000 6.210810 6.175201 5.138977 4.737233 4.984034 3.445799 7.698806 5.215617 4.909142 2.172047 5.882799 3.917768 8.365706 8.785205 5.739156 1.095657 6.597316 3.436753 6.540827 2.180465 7.449402 4.585417 2.496977 6.279344 5.012272 9.300053 7.809856 8.740741 9.684557 8.546560 9.163975 6.044367 0.000000 5.773528 6.092106 4.710847 4.771505 3.446354 5.900215 5.157525 4.990864 3.910129 5.871918 2.174115 7.240612 4.876961 6.520643 3.435757 7.175641 1.095826 8.332241 2.177334 8.310849 4.450399 5.005021 5.024311 2.483528 7.557871 4.952173 4.052735 5.818206 6.598554 6.939038 7.304783 4.346023 7.437498 0.000000 4.988807 5.248923 5.976092 4.767566 5.963503 3.444578 6.824339 5.256528 6.089802 3.916678 7.230235 2.173183 7.809744 7.255545 7.408356 3.436999 8.376255 1.095730 8.462841 2.179575 7.037132 5.345063 5.011095 7.468192 2.500280 8.831246 7.783277 7.812920 8.337216 6.803609 7.241823 7.749789 4.346498 9.340303 0.000000 6.248244 7.482596 6.283154 5.481439 3.948076 6.275761 6.067742 6.304356 3.442402 6.076719 3.448175 7.556329 5.369217 7.567261 2.185303 7.197906 2.180951 8.481348 1.095697 8.329608 5.758820 4.345900 5.265802 4.338641 7.972910 5.672611 4.288200 5.957040 7.812592 8.158731 8.067838 2.519841 7.348829 2.514232 9.476392 0.000000 6.401765 6.456849 6.269272 5.493538 6.273323 3.940279 8.182896 5.977337 6.216826 3.443893 7.431231 3.445300 9.024243 8.950210 7.310393 2.182223 8.373689 2.181705 8.328481 1.095787 8.173500 5.555657 4.345634 7.761160 4.348035 10.047158 8.710449 9.179922 9.979416 8.570561 9.109894 7.546066 2.515885 9.304841 2.515505 9.231685 0.000000 3.943852 0.997351 2.352595 3.313358 4.464400 3.928539 4.096026 1.950022 5.762756 4.805180 4.659808 4.191004 5.560174 4.237670 6.925309 5.739844 6.042685 5.242002 7.052085 5.937311 3.507884 6.017122 5.060511 3.999200 3.972319 6.012024 5.818709 6.245877 4.795399 3.435441 5.057460 7.897825 6.565218 6.478903 5.778946 8.093278 6.873130 0.000000 C17H18O2S 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 0 268.24569999999983 AuxInfo=1/0/N:13,14,19,20,15,17,16,18,9,11,10,12,7,5,6,8,4,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:38SOO1CC3C3CC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s1;s2s3s4;s5;s6;s5;s6;s7;s7;s9;s10;s11;s12;s15s17;s16s18;s7;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3930597 0.2861978 0.2181113 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= 12880 NPrTT= 64734 LenC2= 11714 LenP2D= 37245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.14D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 238 238 238 238 238 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1205.55851214426 -1205.51159724325 0.046914901002 -1205.78034414584 -0.268746902585 -1205.72548108952 0.054863056320 -1205.93889536279 -0.213414273273 -1205.96657566033 -0.027680297536 -1205.96797493310 -0.001399272776 -1205.96871060490 -0.000735671800 -1205.96873317600 -0.000022571099 -1205.96873592191 -0.000002745911 -1205.96844743898 0.000288482936 -1205.96844786470 -0.000000425721 -1205.96844776268 0.000000102017 -1205.96844810520 -0.000000342522 -1205.96844813147 -0.000000026263 -1205.96844813449 -0.000000003018 -1205.96844813463 -0.000000000149 -1205.96844813462 0.000000000013 -1205.96844813466 -0.000000000035 -1205.96844813 19 1.200694170395e+03 -6.215892745164e+03 2.114882863899e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085168. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 3.97D+02 6.82D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.16D+02 2.32D+00. 114 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 5.05D-01 5.87D-02. 114 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 2.64D-04 1.05D-03. 81 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 4.39D-08 2.04D-05. 13 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 4.39D-12 1.75D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.63D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 553 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.179 -5.273 216.778 -17.157 7.252 157.421 398.774 -18.339 415.316 -56.747 41.787 325.567 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3799.400S 2018-04-26T08:52:27.000+02:00 -88.06989 -18.81885 -18.77418 -10.04749 -9.97328 -9.93275 -9.92856 -9.92443 -9.90965 -9.90861 -9.90838 -9.90758 -9.90716 -9.90698 -9.90680 -9.90667 -9.90558 -9.90470 -9.88617 -9.88285 -7.67070 -5.69440 -5.68978 -5.67917 -1.02754 -0.94421 -0.79781 -0.77592 -0.74684 -0.72180 -0.67960 -0.67713 -0.67347 -0.65339 -0.61617 -0.61130 -0.57618 -0.55156 -0.54789 -0.53994 -0.51587 -0.50362 -0.47203 -0.46386 -0.43723 -0.42683 -0.42056 -0.41428 -0.40277 -0.39924 -0.39593 -0.38869 -0.37737 -0.37275 -0.37233 -0.37001 -0.35919 -0.35046 -0.33782 -0.33334 -0.32642 -0.31758 -0.31252 -0.30812 -0.30283 -0.30054 -0.29884 -0.29283 -0.28028 -0.26583 -0.24461 -0.23362 -0.22668 -0.22617 -0.21778 -0.17981 -0.07485 -0.05245 -0.04212 -0.03421 -0.02898 0.00804 0.01836 0.03075 0.08685 0.09300 0.09423 0.10032 0.10670 0.11179 0.11738 0.12961 0.13159 0.13358 0.13609 0.13884 0.14628 0.15510 0.15748 0.16008 0.16355 0.17225 0.17418 0.17620 0.18305 0.19017 0.19776 0.21140 0.21421 0.22060 0.22644 0.23406 0.24367 0.24687 0.25511 0.25962 0.26473 0.27414 0.28056 0.28378 0.28756 0.29136 0.30592 0.31106 0.32261 0.32549 0.33112 0.33514 0.34041 0.34887 0.35197 0.35608 0.35805 0.36548 0.36738 0.37381 0.37604 0.38732 0.39473 0.40204 0.40895 0.41269 0.41560 0.41976 0.42977 0.43732 0.43984 0.44606 0.45049 0.45411 0.47497 0.48740 0.49204 0.49955 0.50301 0.50619 0.53436 0.54907 0.55809 0.57273 0.58382 0.59491 0.60210 0.61066 0.61655 0.62804 0.62925 0.64781 0.65312 0.66083 0.67196 0.69846 0.70561 0.71170 0.72716 0.74520 0.74714 0.78171 0.79939 0.81958 0.82581 0.84441 0.87778 0.89345 0.91080 0.91703 0.92562 0.93366 0.93661 0.97178 0.97505 0.98027 0.98959 1.01030 1.02016 1.04259 1.04810 1.06371 1.06741 1.10232 1.11837 1.13100 1.14267 1.14714 1.16916 1.17812 1.19205 1.20697 1.22885 1.25806 1.26773 1.28206 1.30228 1.33088 1.38484 1.40406 1.50983 1.51973 1.61845 1.78964 5.19834 5.26217 5.35389 7.50616 22.28447 22.38957 22.45706 22.50509 22.55206 22.55316 22.56420 22.58097 22.63780 22.64576 22.65653 22.66266 22.68314 22.69319 22.73290 22.78015 22.78069 41.45871 41.56551 191.75326 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 S O O 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 H H H 0.199249 -0.386820 -0.222480 -0.546362 0.452555 0.450376 -0.312342 0.172181 -0.327375 -0.347591 -0.396721 -0.367503 -0.636873 -0.656828 -0.250233 -0.238715 -0.256270 -0.234499 -0.246428 -0.242398 0.254539 0.263414 0.266554 0.252728 0.261749 0.203270 0.255892 0.216895 0.206237 0.249054 0.217232 0.227789 0.228815 0.226315 0.226841 0.229275 0.229858 0.378620 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O C C C C C C C C C C C C C C C C C 0.199249 -0.008200 -0.222480 -0.546362 0.452555 0.450376 -0.057803 0.172181 -0.063961 -0.081037 -0.143993 -0.105754 0.039183 0.015695 -0.022444 -0.009900 -0.029955 -0.007657 -0.017153 -0.012539 0.00000 -2.85357537e-01 -1.90393703e-01 2.08193035e-02 2.38178894e+02 -5.27314322e+00 2.16777743e+02 -1.71567635e+01 7.25238728e+00 1.57421033e+02 -15.0824 -12.3661 -5.3551 0.0007 0.0010 0.0013 15.9882 30.3142 36.8363 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3394 30.1995 36.7363 42.6767 52.1517 69.6467 93.5042 94.4149 142.5526 185.2759 195.5655 225.5152 233.7542 245.7564 253.5612 287.6402 296.1719 317.9437 325.8772 351.1264 375.6704 399.5196 404.9883 436.5045 485.5139 501.3941 551.6809 584.5156 603.1786 614.3888 616.2653 636.1131 666.9952 696.0439 700.2823 707.0033 751.1331 771.8910 840.5568 849.9592 857.3013 882.5947 891.1529 903.6251 916.6668 926.7898 943.0644 946.9108 976.3077 984.7942 990.2313 991.0575 994.6846 999.1619 1028.7945 1030.4154 1055.4041 1066.4157 1088.8235 1092.8525 1131.7945 1154.7075 1162.9200 1173.6458 1174.3221 1195.7927 1201.6323 1207.6254 1251.6435 1289.2747 1294.3459 1319.3932 1329.4760 1374.6048 1377.7038 1380.1652 1394.5896 1431.1299 1436.4098 1458.6419 1464.7769 1471.9274 1476.2067 1481.5728 1482.0820 1584.9056 1589.8829 1604.4055 1608.1974 1622.4895 2972.4072 2976.6003 3029.0204 3062.4993 3071.3317 3097.2735 3101.6652 3124.8049 3126.1672 3134.6159 3136.4215 3148.7992 3149.1821 3157.4633 3160.5854 3167.8459 3172.7869 3489.4377 3.5667 3.3538 3.9469 6.0258 4.2445 4.7636 5.2997 4.4797 5.9010 5.5967 5.7261 1.0463 3.6729 1.5316 3.2251 2.6161 5.7329 3.7026 5.1969 4.0104 4.2332 2.8161 2.8546 4.0534 3.4126 4.0310 3.3075 3.7921 3.2743 6.1847 5.7023 1.9098 6.0170 2.9318 1.8191 2.1123 1.9695 1.9707 4.0339 1.2740 1.2637 2.8709 5.0825 3.5657 1.1868 1.4941 1.7262 1.4502 1.4252 1.3865 6.0051 4.8111 1.3588 1.3263 2.3976 2.2573 1.3390 2.5254 1.6092 1.6711 2.2867 2.9205 2.1416 1.0528 1.0555 1.1211 1.1994 3.1389 1.2534 1.5480 1.9885 1.3820 1.3180 6.3573 1.2104 8.5137 1.2079 2.2380 2.2498 1.0463 1.0492 1.0429 2.1248 1.0488 2.1298 5.8643 6.1632 6.0685 5.9305 8.8608 1.0374 1.0369 1.0858 1.0981 1.0968 1.0999 1.0996 1.0847 1.0848 1.0886 1.0885 1.0936 1.0928 1.0958 1.0973 1.1010 1.0974 1.0635 0.0004 0.0018 0.0031 0.0065 0.0068 0.0136 0.0273 0.0235 0.0707 0.1132 0.1290 0.0314 0.1182 0.0545 0.1222 0.1275 0.2963 0.2205 0.3252 0.2913 0.3520 0.2648 0.2759 0.4550 0.4740 0.5971 0.5931 0.7633 0.7019 1.3755 1.2760 0.4553 1.5772 0.8369 0.5256 0.6221 0.6547 0.6918 1.6792 0.5423 0.5472 1.3176 2.3781 1.7154 0.5875 0.7561 0.9045 0.7661 0.8004 0.7922 3.4693 2.7842 0.7921 0.7801 1.4951 1.4121 0.8788 1.6921 1.1240 1.1759 1.7258 2.2943 1.7064 0.8544 0.8576 0.9445 1.0204 2.6971 1.1569 1.5161 1.9628 1.4175 1.3725 7.0774 1.3536 9.5550 1.3841 2.7006 2.7349 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