Gaussian 09 GINC-KIMIK2075 CBGUSER 000284471 EM64L-G09RevD.01 29-Mar-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 320.29879999999974 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,11,13,12,14,9,10,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1/rA:38SSO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2s9;s7;s8;s7;s8;;;s11s15;s12s16;s13s15;s14s16;s15;s16;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12216.inp" -scrdir="/scratch/" chk=000284471.chk nprocshared=4 mem=3GB #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 000284471 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 32 16 16 16 16 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 31.9720718 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 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 0 0 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 1 1 2 2 2 2 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 19 20 21 21 21 22 22 22 3 4 7 9 5 6 8 10 11 13 12 14 10 23 24 17 25 18 26 19 27 20 28 17 19 21 18 20 22 29 30 31 32 33 34 35 36 37 38 1.4523 1.4523 1.7261 1.7637 1.4523 1.4522 1.7262 1.7638 1.3994 1.3994 1.3994 1.3994 1.3212 1.0965 1.0964 1.3943 1.0966 1.3943 1.0966 1.3943 1.0966 1.3943 1.0966 1.4065 1.4065 1.4913 1.4065 1.4065 1.4913 1.0885 1.0885 1.0885 1.0885 1.0992 1.0992 1.102 1.0992 1.0993 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 3 4 4 7 5 5 5 6 6 8 1 1 11 2 2 12 1 1 10 2 2 9 7 7 17 8 8 18 7 7 19 8 8 20 17 17 19 18 18 20 11 11 15 12 12 16 13 13 15 14 14 16 15 15 15 33 33 34 16 16 16 36 36 37 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 7 9 7 9 9 6 8 10 8 10 10 11 13 13 12 14 14 10 23 23 9 24 24 17 25 25 18 26 26 19 27 27 20 28 28 19 21 21 20 22 22 15 29 29 16 30 30 15 31 31 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 119.1694 109.3436 107.24 109.3463 107.2424 103.2974 119.1891 109.3491 107.2352 109.3503 107.2375 103.2703 120.0965 120.093 119.7866 120.096 120.0936 119.7867 120.7467 116.6372 122.6162 120.7622 116.6262 122.6117 120.2804 120.0054 119.712 120.2813 120.0049 119.7116 120.28 120.003 119.7147 120.2809 120.0034 119.7135 119.5213 120.2406 120.2315 119.5197 120.2443 120.2335 120.0561 119.8871 120.0555 120.0574 119.8829 120.0588 120.0564 119.8883 120.0541 120.0577 119.8842 120.0572 112.5957 112.6093 110.6186 106.8874 106.8895 106.8898 112.5944 112.5782 110.6581 106.854 106.9035 106.9029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3 3 4 4 9 9 3 3 4 4 7 7 5 5 6 6 10 10 5 5 6 6 8 8 1 1 13 13 1 1 11 11 2 2 14 14 2 2 12 12 1 1 23 23 7 7 25 25 8 8 26 26 7 7 27 27 8 8 28 28 19 19 21 21 17 17 21 21 17 17 17 19 19 19 20 20 22 22 18 18 22 22 18 18 18 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 21 21 18 18 18 18 20 20 20 20 22 22 22 22 22 22 11 13 11 13 11 13 10 23 10 23 10 23 12 14 12 14 12 14 9 24 9 24 9 24 17 25 17 25 19 27 19 27 18 26 18 26 20 28 20 28 2 24 2 24 15 29 15 29 16 30 16 30 15 31 15 31 16 32 16 32 11 29 11 29 13 31 13 31 33 34 35 33 34 35 12 30 12 30 14 32 14 32 36 37 38 36 37 38 -155.237 22.9797 -23.1143 155.1024 90.8263 -90.957 64.351 -115.6414 -64.7467 115.2609 179.8001 -0.1922 -155.2244 23.0 -23.0681 155.1563 90.8554 -90.9203 64.351 -115.6426 -64.7647 115.2417 179.792 -0.2016 179.7663 0.306 1.5441 -177.9162 -179.7656 -0.3016 -1.5434 177.9207 179.6961 0.2405 1.4663 -177.9894 -179.6955 -0.2371 -1.4656 177.9928 -179.9946 -0.0015 -0.0027 179.9904 -0.5869 179.8214 178.8751 -0.7167 -0.6692 179.6762 178.788 -0.8665 0.5855 -179.8216 -178.8801 0.7128 0.6679 -179.6759 -178.7921 0.8641 -0.3732 179.2178 -179.4403 0.1507 0.3739 -179.2184 179.4411 -0.1512 -150.7435 -29.8027 89.7316 30.196 151.1369 -89.3288 -0.1322 179.5218 179.2959 -1.0501 0.1328 -179.5228 -179.2954 1.049 29.6171 150.4905 -89.952 -150.9589 -30.0855 89.472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 228 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= 14878 NPrTT= 74428 LenC2= 11532 LenP2D= 34922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.50D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00846 0.00850 0.00881 0.00881 0.01346 0.01347 0.01554 0.01558 0.01820 0.01823 0.01943 0.01944 0.02023 0.02029 0.02073 0.02073 0.02087 0.02088 0.02110 0.02114 0.02115 0.02129 0.02134 0.02134 0.02138 0.02225 0.03131 0.06090 0.07159 0.07159 0.07324 0.07324 0.10447 0.10731 0.10747 0.10795 0.12477 0.12568 0.13871 0.15991 0.15994 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16114 0.16367 0.18573 0.18588 0.20519 0.22000 0.22000 0.22000 0.22236 0.22990 0.23597 0.23994 0.24984 0.24988 0.24990 0.24999 0.25001 0.25296 0.29192 0.30880 0.32918 0.33309 0.33465 0.33495 0.33766 0.33769 0.33773 0.33789 0.33957 0.34064 0.34064 0.34065 0.34078 0.34091 0.34334 0.34982 0.34982 0.34983 0.35071 0.41340 0.41341 0.41843 0.41843 0.44985 0.44986 0.45198 0.45928 0.45930 0.46117 0.46583 0.48315 0.54266 0.63663 0.94925 0.94941 0.94954 RFO step: Lambda=-1.05932038D-06. 1 2 3 0.00237314 0.00000190 0.00000000 0.00000069 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.08713 3.08712 3.57309 3.67409 3.08711 3.08711 3.57329 3.67397 2.65279 2.65282 2.65276 2.65281 2.51678 2.06902 2.06901 2.66933 2.06943 2.66935 2.06944 2.66931 2.06943 2.66931 2.06943 2.68497 2.68502 2.86766 2.68507 2.68513 2.86720 2.07093 2.07095 2.07094 2.07097 2.08555 2.08552 2.09228 2.08548 2.08554 2.09240 2.11466 1.89421 1.87605 1.89362 1.87601 1.78037 2.11491 1.89457 1.87613 1.89392 1.87607 1.77900 2.06108 2.06163 2.16001 2.06098 2.06157 2.16001 2.08238 1.96356 2.23724 2.08322 1.96315 2.23681 2.05100 2.10482 2.12714 2.05098 2.10456 2.12722 2.05098 2.10488 2.12710 2.05097 2.10464 2.12716 2.07409 2.10446 2.10430 2.07390 2.10470 2.10456 2.11508 2.08234 2.08576 2.11513 2.08211 2.08594 2.11510 2.08234 2.08575 2.11514 2.08208 2.08596 1.94806 1.94815 1.93189 1.88790 1.87217 1.87225 1.94821 1.94817 1.93189 1.88796 1.87214 1.87201 -2.71903 0.39109 -0.39007 2.72005 1.58691 -1.58616 1.14650 -1.99543 -1.15594 1.98531 3.13721 -0.00472 -2.71677 0.38828 -0.38696 2.71809 1.58957 -1.58856 1.14530 -1.99670 -1.15755 1.98364 3.13584 -0.00616 3.12422 0.00525 0.01602 -3.10295 -3.12421 -0.00521 -0.01602 3.10298 3.12004 0.00921 0.01722 -3.09362 -3.12004 -0.00916 -0.01723 3.09366 3.14035 -0.00076 -0.00084 3.14123 -0.00530 3.13873 3.11336 -0.02580 0.00024 -3.13678 3.11064 -0.02637 0.00531 -3.13874 -3.11339 0.02575 -0.00021 3.13678 -3.11068 0.02632 -0.00442 3.13473 -3.11810 0.02105 0.00442 -3.13471 3.11810 -0.02103 -2.63936 -0.52425 1.55987 0.53063 2.64575 -1.55332 -0.01640 3.12060 3.11638 -0.02981 0.01639 -3.12059 -3.11639 0.02981 0.51269 2.62800 -1.57135 -2.63788 -0.52256 1.56127 -0.00004 -0.00004 -0.00037 0.00014 -0.00004 -0.00004 -0.00037 0.00014 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00003 0.00003 -0.00008 0.00000 -0.00008 0.00000 -0.00008 0.00000 -0.00008 0.00000 -0.00003 -0.00003 -0.00007 -0.00003 -0.00003 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00008 0.00006 0.00005 0.00005 0.00005 -0.00015 -0.00008 0.00006 0.00005 0.00005 0.00006 -0.00014 0.00002 0.00003 -0.00004 0.00002 0.00003 -0.00004 0.00002 0.00006 -0.00008 0.00003 0.00006 -0.00009 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -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 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00051 -0.00051 -0.00068 0.00099 -0.00051 -0.00051 -0.00068 0.00099 -0.00011 -0.00011 -0.00011 -0.00011 -0.00003 0.00014 0.00013 -0.00017 0.00004 -0.00017 0.00003 -0.00017 0.00003 -0.00017 0.00003 -0.00008 -0.00008 -0.00006 -0.00009 -0.00009 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00006 -0.00004 -0.00004 -0.00006 -0.00057 0.00033 0.00025 0.00031 0.00026 -0.00062 -0.00057 0.00033 0.00025 0.00031 0.00026 -0.00061 0.00030 0.00032 -0.00061 0.00030 0.00032 -0.00061 0.00021 0.00079 -0.00099 0.00021 0.00079 -0.00100 0.00037 -0.00005 -0.00032 0.00037 -0.00003 -0.00034 0.00037 -0.00004 -0.00032 0.00037 -0.00003 -0.00034 -0.00033 0.00017 0.00017 -0.00033 0.00016 0.00016 0.00010 -0.00014 0.00004 0.00010 -0.00013 0.00004 0.00010 -0.00014 0.00004 0.00010 -0.00014 0.00004 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0.00054 -0.00076 0.00022 0.00054 -0.00076 0.00026 0.00016 -0.00041 0.00027 0.00018 -0.00042 0.00026 0.00017 -0.00042 0.00027 0.00019 -0.00043 -0.00020 0.00010 0.00010 -0.00019 0.00010 0.00009 0.00007 -0.00021 0.00015 0.00006 -0.00021 0.00015 0.00007 -0.00021 0.00015 0.00006 -0.00021 0.00015 -0.00010 -0.00009 0.00006 0.00009 0.00003 0.00003 -0.00008 -0.00008 0.00002 0.00010 0.00003 0.00003 0.00008 0.00055 -0.00028 0.00019 -0.00009 0.00038 -0.00042 -0.00043 0.00006 0.00004 -0.00015 -0.00016 0.00009 0.00058 -0.00031 0.00018 -0.00011 0.00038 -0.00113 -0.00117 -0.00065 -0.00069 -0.00085 -0.00089 0.00094 0.00030 0.00043 -0.00021 -0.00094 -0.00031 -0.00043 0.00020 0.00109 0.00023 0.00056 -0.00031 -0.00109 -0.00023 -0.00056 0.00031 -0.00009 -0.00004 -0.00007 -0.00002 -0.00026 -0.00032 0.00040 0.00034 -0.00048 -0.00057 0.00041 0.00032 0.00026 0.00032 -0.00039 -0.00033 0.00048 0.00057 -0.00040 -0.00031 0.00010 0.00016 -0.00015 -0.00009 -0.00010 -0.00016 0.00015 0.00009 0.00008 0.00006 0.00007 -0.00018 -0.00020 -0.00019 0.00043 0.00052 0.00010 0.00019 -0.00043 -0.00052 -0.00010 -0.00019 -0.00003 -0.00001 -0.00002 -0.00036 -0.00035 -0.00036 3.08670 3.08669 3.57157 3.67560 3.08667 3.08667 3.57177 3.67548 2.65283 2.65286 2.65280 2.65285 2.51686 2.06915 2.06914 2.66913 2.06946 2.66915 2.06947 2.66911 2.06946 2.66911 2.06946 2.68494 2.68499 2.86743 2.68503 2.68510 2.86697 2.07093 2.07095 2.07094 2.07097 2.08553 2.08550 2.09227 2.08547 2.08553 2.09237 2.11387 1.89467 1.87641 1.89401 1.87640 1.77950 2.11411 1.89503 1.87650 1.89429 1.87646 1.77817 2.06129 2.06190 2.15955 2.06119 2.06184 2.15955 2.08260 1.96410 2.23648 2.08344 1.96370 2.23605 2.05126 2.10497 2.12673 2.05124 2.10475 2.12679 2.05124 2.10505 2.12668 2.05123 2.10483 2.12673 2.07389 2.10456 2.10440 2.07371 2.10479 2.10465 2.11515 2.08213 2.08590 2.11520 2.08190 2.08608 2.11517 2.08212 2.08590 2.11520 2.08187 2.08611 1.94796 1.94806 1.93194 1.88799 1.87220 1.87227 1.94813 1.94809 1.93191 1.88806 1.87217 1.87204 -2.71894 0.39164 -0.39034 2.72024 1.58682 -1.58578 1.14609 -1.99586 -1.15588 1.98536 3.13706 -0.00488 -2.71668 0.38886 -0.38728 2.71826 1.58946 -1.58819 1.14418 -1.99787 -1.15820 1.98294 3.13500 -0.00705 3.12516 0.00555 0.01645 -3.10316 -3.12515 -0.00552 -0.01645 3.10318 3.12114 0.00944 0.01777 -3.09393 -3.12113 -0.00939 -0.01778 3.09396 3.14027 -0.00080 -0.00091 3.14121 -0.00556 3.13841 3.11376 -0.02546 -0.00025 -3.13735 3.11105 -0.02605 0.00557 -3.13843 -3.11378 0.02542 0.00027 3.13735 -3.11108 0.02601 -0.00432 3.13489 -3.11825 0.02096 0.00431 -3.13487 3.11825 -0.02094 -2.63928 -0.52419 1.55994 0.53045 2.64555 -1.55351 -0.01597 3.12112 3.11647 -0.02962 0.01596 -3.12111 -3.11649 0.02962 0.51266 2.62799 -1.57137 -2.63824 -0.52291 1.56092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000367 0.000051 0.007447 0.002374 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.222584e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 2 2 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 19 20 21 21 21 22 22 22 3 4 7 9 5 6 8 10 11 13 12 14 10 23 24 17 25 18 26 19 27 20 28 17 19 21 18 20 22 29 30 31 32 33 34 35 36 37 38 1.6336 1.6336 1.8908 1.9442 1.6336 1.6336 1.8909 1.9442 1.4038 1.4038 1.4038 1.4038 1.3318 1.0949 1.0949 1.4125 1.0951 1.4126 1.0951 1.4125 1.0951 1.4125 1.0951 1.4208 1.4209 1.5175 1.4209 1.4209 1.5173 1.0959 1.0959 1.0959 1.0959 1.1036 1.1036 1.1072 1.1036 1.1036 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 3 4 4 7 5 5 5 6 6 8 1 1 11 2 2 12 1 1 10 2 2 9 7 7 17 8 8 18 7 7 19 8 8 20 17 17 19 18 18 20 11 11 15 12 12 16 13 13 15 14 14 16 15 15 15 33 33 34 16 16 16 36 36 37 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 7 9 7 9 9 6 8 10 8 10 10 11 13 13 12 14 14 10 23 23 9 24 24 17 25 25 18 26 26 19 27 27 20 28 28 19 21 21 20 22 22 15 29 29 16 30 30 15 31 31 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 121.1611 108.53 107.4899 108.4962 107.4876 102.0076 121.1755 108.551 107.4942 108.5136 107.4908 101.9291 118.0914 118.1225 123.7595 118.0853 118.1191 123.7597 119.3119 112.5038 128.1844 119.3598 112.4805 128.1597 117.5136 120.597 121.8761 117.5124 120.5827 121.8805 117.5124 120.6007 121.8738 117.5117 120.5868 121.8772 118.8364 120.5765 120.5675 118.8257 120.5902 120.5821 121.1853 119.3096 119.505 121.1882 119.2959 119.5154 121.1861 119.3091 119.5046 121.1885 119.2945 119.5165 111.6155 111.6207 110.689 108.1687 107.2672 107.2719 111.6245 111.6217 110.6893 108.1723 107.266 107.2584 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3 3 4 4 9 9 3 3 4 4 7 7 5 5 6 6 10 10 5 5 6 6 8 8 1 1 13 13 1 1 11 11 2 2 14 14 2 2 12 12 1 1 23 23 7 7 25 25 8 8 26 26 7 7 27 27 8 8 28 28 19 19 21 21 17 17 21 21 17 17 17 19 19 19 20 20 22 22 18 18 22 22 18 18 18 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 21 21 18 18 18 18 20 20 20 20 22 22 22 22 22 11 13 11 13 11 13 10 23 10 23 10 23 12 14 12 14 12 14 9 24 9 24 9 24 17 25 17 25 19 27 19 27 18 26 18 26 20 28 20 28 2 24 2 24 15 29 15 29 16 30 16 30 15 31 15 31 16 32 16 32 11 29 11 29 13 31 13 31 33 34 35 33 34 35 12 30 12 30 14 32 14 32 36 37 38 36 37 -155.7887 22.4076 -22.3492 155.8472 90.9234 -90.8802 65.6897 -114.3298 -66.2305 113.75 179.7488 -0.2707 -155.6596 22.2467 -22.1713 155.735 91.0757 -91.018 65.621 -114.4024 -66.3226 113.654 179.6707 -0.3528 179.0046 0.3009 0.9179 -177.7857 -179.0042 -0.2984 -0.9181 177.7877 178.7654 0.5276 0.9866 -177.2512 -178.7652 -0.5247 -0.9871 177.2534 179.929 -0.0435 -0.0482 179.9794 -0.3037 179.8358 178.3823 -1.4783 0.0135 -179.7242 178.2268 -1.5108 0.304 -179.8367 -178.3842 1.4751 -0.0123 179.7243 -178.2287 1.5079 -0.2533 179.6069 -178.6541 1.2062 0.2532 -179.6059 178.654 -1.205 -151.2242 -30.0371 89.374 30.4029 151.59 -88.9989 -0.9397 178.7974 178.5552 -1.7077 0.9391 -178.7969 -178.5559 1.7081 29.3748 150.5735 -90.0316 -151.1392 -29.9405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.29879999999974 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1.14798 0.42799 1.80051 1.79964 1.80081 0.20808 0.20835 0.20689 0.76173 0.74406 0.76512 0.52418 0.41311 0.21375 1.13254 0.85907 0.95584 1.02219 1.24005 1.15241 1.01650 0.46854 0.40624 0.30626 1.13254 0.85907 0.95586 1.02217 1.24055 1.15313 1.01526 0.46866 0.40677 0.30534 1.13254 0.85907 0.95586 1.02212 1.24017 1.15228 1.01652 0.46857 0.40613 0.30629 1.13254 0.85907 0.95588 1.02209 1.24066 1.15321 1.01508 0.46871 0.40684 0.30522 1.17418 0.81389 0.74391 0.54211 0.86504 0.87060 0.95530 -0.00625 0.17427 0.05046 1.17418 0.81389 0.74388 0.54207 0.86471 0.87094 0.95529 -0.00764 0.17533 0.05081 1.17435 0.81395 0.76586 0.53394 0.93818 0.92515 0.78858 0.01844 0.13425 0.21006 1.17435 0.81395 0.76594 0.53298 0.93818 0.92512 0.78854 0.01808 0.13441 0.21021 1.17438 0.81400 0.75550 0.52439 0.90310 0.77120 0.94385 0.02250 0.17391 0.13268 1.17438 0.81400 0.75553 0.52350 0.90237 0.77195 0.94387 0.02270 0.17359 0.13298 1.17438 0.81400 0.75550 0.52445 0.90336 0.77132 0.94345 0.02363 0.17433 0.13131 1.17438 0.81400 0.75553 0.52353 0.90266 0.77208 0.94344 0.02389 0.17404 0.13146 1.17443 0.81399 0.76567 0.36790 0.88926 0.76077 0.92761 -0.06661 0.13678 -0.24815 1.17443 0.81399 0.76567 0.36812 0.88997 0.76010 0.92759 -0.08490 0.15445 -0.24774 1.17436 0.81403 0.75274 0.54535 0.89823 0.79303 0.93857 0.10674 0.21830 0.13752 1.17436 0.81403 0.75274 0.54553 0.89875 0.79250 0.93855 0.11527 0.21040 0.13751 1.17436 0.81403 0.75273 0.54538 0.89813 0.79297 0.93877 0.10547 0.21779 0.13843 1.17436 0.81403 0.75273 0.54556 0.89862 0.79247 0.93874 0.11389 0.20986 0.13844 1.17415 0.81431 0.72424 0.72712 0.88883 0.92215 0.94316 0.15051 0.21589 0.25450 1.17415 0.81431 0.72428 0.72679 0.88654 0.92431 0.94327 0.15121 0.21469 0.25460 0.50046 0.18159 0.50051 0.18176 0.50853 0.20860 0.50854 0.20871 0.50852 0.20863 0.50853 0.20875 0.51717 0.23105 0.51718 0.23112 0.51717 0.23108 0.51718 0.23115 0.51102 0.25518 0.51105 0.25518 0.50690 0.24649 0.51101 0.25518 0.51096 0.25517 0.50706 0.24689 0.0682 0.1463 0.0469 0.1681 -71.3316 -168.5173 -143.3476 -23.1921 -0.0036 0.0006 56.4006 -40.7851 -15.6155 -23.1921 -0.0036 0.0006 8.3335 2.1052 2.0749 -1.0936 5.9728 1.0398 -0.7871 -1.1107 0.7091 0.3734 -11188.4539 -1316.3533 -818.9751 -584.8846 -0.0846 -118.2062 -0.0429 -0.1192 -0.2148 -2669.9787 -2253.5113 -420.3533 0.0468 -0.1400 -61.7304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.29879999999974 AuxInfo=1/0/N:21,22,17,19,18,20,11,13,12,14,9,10,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1/rA:38SSO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2s9;s7;s8;s7;s8;;;s11s15;s12s16;s13s15;s14s16;s15;s16;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.686997 0.000000 1.633641 5.254446 0.000000 1.633635 5.256224 2.845952 0.000000 5.254724 1.633629 5.525906 6.213636 0.000000 5.257346 1.633627 6.214348 5.522038 2.846134 0.000000 1.890795 5.780711 2.864818 2.864212 6.086486 6.098142 0.000000 5.777749 1.890901 6.082759 6.093668 2.865274 2.864605 7.209805 0.000000 1.944244 2.844750 2.891020 2.890975 3.437901 3.443706 2.980735 4.241840 0.000000 2.844145 1.944180 3.437657 3.442139 2.891035 2.890973 4.242907 2.979112 1.331820 0.000000 2.836450 6.388630 4.106451 3.132123 6.875214 6.356267 1.403795 7.869369 3.737081 4.979226 0.000000 6.387395 2.836444 6.873339 6.353539 4.106320 3.131803 7.870519 1.403778 4.979688 3.736929 8.350584 0.000000 2.836912 6.387278 3.133905 4.106446 6.343489 6.889686 1.403813 7.862312 3.737028 4.976752 2.476199 8.701772 0.000000 6.385269 2.836952 6.340673 6.886375 3.133808 4.106355 7.862854 1.403805 4.976329 3.736757 8.701222 2.476179 8.332912 0.000000 4.687543 7.992107 5.426842 5.425654 8.036456 8.055472 2.796923 9.644337 5.452757 6.782386 2.468300 10.331720 2.468322 10.319404 0.000000 7.988681 4.687679 8.031884 8.050291 5.427070 5.425771 9.643286 2.796979 6.781573 5.451859 10.329875 2.468389 10.318016 2.468405 12.233971 0.000000 4.148927 7.486293 5.237356 4.522957 7.808883 7.367485 2.407904 9.082786 4.935416 6.228462 1.412549 9.604243 2.837806 9.903493 1.420825 11.626541 0.000000 7.486391 4.148916 7.808361 7.366301 5.236793 4.522164 9.084721 2.407883 6.229938 4.936543 9.605140 1.412559 9.904843 2.837779 11.628910 1.420877 10.897554 0.000000 4.149220 7.485136 4.524695 5.236872 7.350799 7.826892 2.407892 9.076730 4.935357 6.226491 2.837782 9.907458 1.412536 9.585432 1.420852 11.616117 2.446410 11.159444 0.000000 7.484574 4.149238 7.349572 7.825076 4.524098 5.236300 9.078136 2.407878 6.227262 4.936390 9.907839 2.837765 9.586327 1.412538 11.618076 1.420912 11.159012 2.446372 10.878005 0.000000 6.204687 9.336289 6.890952 6.889703 9.291280 9.312522 4.314268 11.047185 6.905745 8.237527 3.856794 11.739501 3.856732 11.725557 1.517501 13.681522 2.552475 13.060952 2.552383 13.048547 0.000000 9.305921 6.204825 9.255509 9.276323 6.896502 6.895113 11.023220 4.314008 8.220201 6.888556 11.716143 3.856734 11.702546 3.856675 13.662841 1.517258 13.039279 2.552479 13.027195 2.552407 15.125743 0.000000 2.570670 3.077024 3.591152 3.587051 3.388264 3.399957 2.881206 4.773436 1.094877 2.185263 3.493215 5.547204 3.496202 5.541529 4.915732 7.467950 4.480361 6.877870 4.482644 6.873325 6.281049 8.949810 0.000000 3.075484 2.570296 3.387587 3.396691 3.591418 3.586120 4.773087 2.878490 2.185033 1.094871 5.545536 3.492086 5.541257 3.495903 7.467530 4.913943 6.875659 4.481237 6.872233 4.484151 8.960402 6.255417 3.189592 0.000000 2.942369 6.263439 4.418285 2.673086 6.997421 6.061225 2.175966 7.630672 3.767447 4.857850 1.095095 7.934899 3.458907 8.579171 3.469330 9.993869 2.197337 9.161711 3.932365 9.718435 4.747849 11.346389 3.670586 5.340139 0.000000 6.267177 2.942027 7.000715 6.064478 4.416876 2.670903 7.635913 2.175800 4.861682 3.770534 7.938835 1.095098 8.583285 3.458660 9.998853 3.469417 9.164154 2.197395 9.721163 3.932172 11.373344 4.748237 5.344244 3.673751 7.425175 0.000000 2.943209 6.261040 2.675655 4.419040 6.051786 7.010240 2.176018 7.617923 3.767389 4.853436 3.458929 8.571876 1.095093 7.911264 3.469335 9.972378 3.932389 9.705839 2.197299 9.134821 4.747726 11.321771 3.675592 5.332384 4.347342 8.592284 0.000000 6.263398 2.942953 6.054300 7.011557 2.673821 4.417775 7.622074 2.175866 4.855684 3.770273 8.574454 3.458684 7.914765 1.095096 9.976545 3.469413 9.707211 3.932186 9.136890 2.197339 11.348112 4.748115 5.333952 3.680135 8.591300 4.346686 7.396850 0.000000 5.007055 8.141990 6.208152 5.114677 8.564434 7.827901 3.404384 9.738914 5.719022 6.967894 2.170677 10.148265 3.933687 10.653769 2.180234 12.273316 1.095888 11.449907 3.439989 11.894904 2.755258 13.680882 5.238740 7.616489 2.527567 9.608797 5.028208 10.525624 0.000000 8.146572 5.006835 8.568841 7.832105 6.206561 5.112538 9.744398 3.404282 6.972207 5.722857 10.152628 2.170548 10.658394 3.933628 12.278429 2.180404 11.452991 1.095900 11.898299 3.440002 13.704124 2.755736 7.620662 5.243488 9.610184 2.527435 10.527845 5.027889 11.930100 0.000000 5.007504 8.140126 5.116812 6.207945 7.811071 8.583561 3.404383 9.728903 5.718955 6.964786 3.933670 10.653558 2.170667 10.123786 2.180261 12.255792 3.439989 11.889626 1.095896 11.423129 2.755092 13.660439 5.242231 7.611016 5.028191 10.536488 2.527510 9.575816 4.346182 12.680749 0.000000 8.143612 5.007314 7.814727 8.586271 5.114906 6.206380 9.733495 3.404283 6.967964 5.722629 10.656909 3.933623 10.127770 2.170521 12.260199 2.180455 11.891875 3.440012 11.425877 1.095909 13.683118 2.755624 7.613378 5.247921 10.537073 5.027884 9.577164 2.527339 12.680049 4.346290 11.894541 0.000000 6.699190 9.548592 7.236834 7.578282 9.314072 9.605165 4.836198 11.297082 7.248556 8.566763 4.617163 12.089286 4.110836 11.890286 2.180525 13.965892 3.428538 13.418167 2.718240 13.241302 1.103628 15.424597 6.552543 9.337505 5.581832 11.784196 4.837132 11.423299 3.751706 14.120894 2.513703 13.821097 0.000000 6.699128 9.551830 7.579525 7.234157 9.585536 9.338886 4.836296 11.302816 7.250157 8.569407 4.110048 11.911225 4.618023 12.081299 2.180574 13.974011 2.716998 13.261827 3.429635 13.412934 1.103608 15.433668 6.553683 9.340433 4.835925 11.455590 5.582983 11.764121 2.511239 13.851045 3.753414 14.107184 1.787600 0.000000 6.658433 10.163048 7.238382 7.238650 10.166450 10.186962 4.807308 11.810673 7.602777 8.927569 4.344112 12.481629 4.342105 12.467656 2.171603 14.377567 3.076675 13.770015 3.073878 13.757478 1.107188 15.791691 7.087097 9.563995 5.187154 12.123939 5.184175 12.098715 3.183530 14.396802 3.178707 14.375497 1.780242 1.780279 0.000000 9.940848 6.695479 10.029902 9.792829 7.500351 7.150855 11.632406 4.837138 8.807501 7.483741 12.224127 4.108550 12.390941 4.617162 14.242919 2.180393 13.542982 2.714468 13.691920 3.428270 15.693841 1.103591 9.499032 6.895900 11.780246 4.828459 12.082389 5.577108 14.118362 2.505251 14.371329 3.750506 16.027742 15.936751 16.377631 0.000000 9.943545 6.695597 9.777620 10.053682 7.152670 7.497711 11.631792 4.837147 8.808385 7.485885 12.402360 4.615888 12.209517 4.109939 14.239033 2.180382 13.700351 3.426548 13.528122 2.716554 15.688658 1.103621 9.498142 6.900501 12.104893 5.575239 11.755710 4.830440 14.387232 3.747690 14.094748 2.509253 15.921945 16.030926 16.372755 1.787621 0.000000 9.243231 6.666665 9.099215 9.124194 7.427350 7.427727 11.036682 4.804828 8.369193 7.054378 11.750046 4.346991 11.734065 4.343953 13.748706 2.171439 13.109681 3.081452 13.095516 3.077227 15.238140 1.107249 9.195372 6.281530 11.361233 5.203175 11.332245 5.198673 13.763159 3.194868 13.739204 3.187636 15.577511 15.587430 15.839397 1.780247 1.780185 0.000000 0.6022496 0.0832259 0.0804879 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= 244 247 247 247 247 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 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= 14878 NPrTT= 74428 LenC2= 11235 LenP2D= 33689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.80D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 245 245 245 245 245 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1713.54863834629 -1713.18650165874 0.362136687547 -1714.16421810535 -0.977716446614 -1714.28493880679 -0.120720701439 -1714.46034503216 -0.175406225368 -1714.47894897999 -0.018603947827 -1714.48054122392 -0.001592243932 -1714.48098165860 -0.000440434682 -1714.48102631127 -0.000044652670 -1714.48102647930 -0.000000168035 -1714.48122536752 -0.000198888216 -1714.48123166383 -0.000006296308 -1714.48122798325 0.000003680583 -1714.48123243242 -0.000004449179 -1714.48123256649 -0.000000134066 -1714.48123256703 -0.000000000542 -1714.48123256722 -0.000000000188 -1714.48123256723 -0.000000000009 -1714.48123257 18 1.711390103471e+03 -8.085869589085e+03 2.633384235897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.68512767e-02 5.75718273e-02 1.84397070e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 8 8 8 8 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 0.024540977 -0.108642349 0.000304853 -0.024611052 0.108451793 0.000344027 -0.026582987 0.091066627 0.161656977 -0.025670680 0.090494583 -0.162218205 0.026598067 -0.091145875 0.161684853 0.025682737 -0.090425610 -0.162314836 0.058172854 -0.024825206 0.000227807 -0.058251162 0.024640807 0.000232040 -0.006855462 -0.049217595 0.000008692 0.006809954 0.049194989 0.000026490 -0.010582828 0.003359127 -0.016315376 0.011039958 -0.002353672 -0.016339521 -0.010637692 0.003436169 0.016256361 0.011094893 -0.002428232 0.016278268 0.004337337 -0.004320912 0.000006392 -0.005657388 0.001691595 -0.000000679 0.001475114 0.000329479 0.000164148 -0.001523442 -0.000430189 0.000150372 0.001468935 0.000331549 -0.000163763 -0.001512888 -0.000428862 -0.000147148 0.012808160 -0.005751346 0.000045996 -0.012954461 0.005239874 0.000045127 0.001380938 0.000530571 0.000009638 -0.001374751 -0.000518156 0.000007796 -0.001297428 0.000672121 0.000897183 0.001205500 -0.000858599 0.000910033 -0.001292078 0.000662061 -0.000919179 0.001199803 -0.000849969 -0.000927988 0.002097253 -0.001231785 -0.003652901 -0.002352918 0.000611426 -0.003664217 0.002080277 -0.001209844 0.003676763 -0.002332002 0.000589052 0.003688237 -0.000296489 -0.000782202 0.003493615 -0.000282478 -0.000783014 -0.003494967 0.003053081 0.002352631 0.000017899 -0.000349176 -0.000675158 -0.003484597 -0.000356531 -0.000709133 0.003475418 -0.000271947 0.003933254 0.000034386 0.162314836 0.039797936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1714.62655899023 -1714.62656528014 -0.000006289909 -1714.62653708763 0.000028192516 -1714.62657981890 -0.000042731277 -1714.62658086806 -0.000001049155 -1714.62658092447 -0.000000056416 -1714.62658094229 -0.000000017816 -1714.62658094416 -0.000000001874 -1714.62658094419 -0.000000000023 -1714.62658094417 0.000000000015 -1714.62658094421 -0.000000000035 -1714.62658094 11 1.708061503364e+03 -7.881407062491e+03 2.533925649866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.299506 -88.299466 -18.767274 -18.767261 -18.767245 -18.767232 -9.976224 -9.975591 -9.965722 -9.965682 -9.948376 -9.948363 -9.943432 -9.943399 -9.943367 -9.943333 -9.935021 -9.935009 -9.935003 -9.934992 -9.912777 -9.912767 -7.891516 -7.891473 -5.911181 -5.911141 -5.909608 -5.909570 -5.908674 -5.908629 -0.972290 -0.971156 -0.879626 -0.879549 -0.815936 -0.815903 -0.766630 -0.742041 -0.737595 -0.709245 -0.709201 -0.685795 -0.667718 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22.664338 22.668701 22.671681 22.751660 22.752485 41.408187 41.408641 41.434294 41.434782 191.609554 191.674822 121.098027 121.098028 29.119268 29.119312 29.119266 29.119310 15.953809 15.954894 15.953208 15.953214 15.956783 15.956770 15.953871 15.955493 15.953904 15.955459 15.954229 15.954230 15.955764 15.955773 15.955932 15.955921 18.405996 18.405998 17.468709 17.468738 17.473986 17.473987 17.475610 17.475621 2.582300 2.601267 2.849640 2.851007 1.534536 1.534320 1.828158 1.736297 1.613290 1.623831 1.623830 2.116283 1.865591 1.734000 2.202464 1.464623 1.464624 1.602702 1.582962 1.626789 1.312720 1.551462 1.699687 1.686026 1.372676 1.367428 1.496031 1.642778 1.473628 1.656777 1.184939 1.182082 1.706564 2.428436 2.531189 0.929379 0.956468 1.188580 1.200018 1.020076 1.067855 1.562918 1.546978 1.341789 1.347906 1.280800 1.891016 1.181334 1.160493 1.715787 1.746399 1.673559 2.227809 1.944547 2.299831 2.323655 2.327156 2.164356 1.574449 2.901362 2.259919 2.154577 1.384273 1.424042 2.398428 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2.961695 2.952028 3.007286 2.966349 3.124251 3.118961 3.322453 2.919511 2.841102 3.231654 3.018032 3.024550 2.635231 2.647427 2.658405 2.660627 2.595569 2.570253 2.723109 2.744600 2.857066 2.560521 2.571254 2.935757 3.014112 2.973651 4.628772 4.530341 3.139507 3.148119 4.707682 4.680924 13.872933 13.855378 13.881724 13.878257 13.817404 13.856467 29.717196 29.784198 57.405668 57.407031 57.391201 57.411702 57.411591 57.407861 57.407920 57.402948 57.402907 57.383621 57.383548 57.410696 57.395633 57.395759 57.383231 57.383707 105.857879 105.858142 105.854852 105.854933 495.377284 495.448933 1.708061503364D+03 PT3458.800S 2018-03-29T20:41:03.000+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 S O O O O 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 1.027903 1.028426 -0.559630 -0.559343 -0.559543 -0.559285 -0.183515 -0.183476 -0.302734 -0.301751 -0.215505 -0.214880 -0.215724 -0.215017 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9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74104 1.22737 0.97784 1.00512 1.13343 0.63234 1.79787 1.79680 1.79664 0.20962 0.20945 0.20771 0.70562 0.69380 0.71047 0.55665 0.46576 0.26604 0.74104 1.22737 0.97784 1.00512 1.13342 0.63234 1.79787 1.79680 1.79664 0.20962 0.20945 0.20770 0.70568 0.69376 0.71050 0.55633 0.46562 0.26581 1.13288 0.85890 0.98019 1.01754 1.23636 1.13042 0.88772 0.51005 0.44733 0.32813 1.13288 0.85890 0.98021 1.01753 1.23714 1.13283 0.88449 0.51025 0.44869 0.32637 1.13288 0.85890 0.98021 1.01751 1.23640 1.13037 0.88770 0.51013 0.44726 0.32814 1.13288 0.85890 0.98023 1.01749 1.23723 1.13284 0.88435 0.51032 0.44866 0.32632 1.17444 0.81391 0.74700 0.58554 0.79036 0.83481 0.94916 0.03131 0.18755 -0.01190 1.17444 0.81391 0.74699 0.58547 0.79042 0.83473 0.94914 0.03103 0.18767 -0.01149 1.17459 0.81399 0.76728 0.58133 0.90413 0.86447 0.77422 0.01231 0.13515 0.22462 1.17459 0.81399 0.76738 0.58009 0.90411 0.86457 0.77417 0.01158 0.13516 0.22469 1.17439 0.81405 0.75611 0.53469 0.89222 0.77816 0.94121 0.04084 0.17933 0.12424 1.17439 0.81405 0.75613 0.53403 0.89153 0.77888 0.94123 0.03991 0.18023 0.12462 1.17439 0.81405 0.75610 0.53464 0.89269 0.77838 0.94052 0.04260 0.17985 0.12203 1.17439 0.81405 0.75613 0.53396 0.89203 0.77912 0.94050 0.04173 0.18075 0.12237 1.17447 0.81404 0.76333 0.38999 0.88003 0.76172 0.91559 -0.06091 0.14076 -0.22544 1.17447 0.81404 0.76334 0.39029 0.87843 0.76343 0.91559 -0.07260 0.15221 -0.22730 1.17440 0.81405 0.75367 0.55547 0.88549 0.78773 0.93438 0.10564 0.21688 0.13478 1.17440 0.81405 0.75371 0.55540 0.88566 0.78755 0.93428 0.11353 0.21072 0.13465 1.17440 0.81405 0.75366 0.55549 0.88530 0.78765 0.93467 0.10388 0.21630 0.13642 1.17440 0.81405 0.75369 0.55545 0.88544 0.78753 0.93457 0.11156 0.21003 0.13625 1.17418 0.81433 0.72350 0.73394 0.87705 0.91820 0.94040 0.15138 0.21471 0.24946 1.17418 0.81433 0.72356 0.73354 0.87584 0.91921 0.94068 0.15224 0.21286 0.25076 0.49813 0.19370 0.49816 0.19380 0.50648 0.20335 0.50646 0.20321 0.50651 0.20351 0.50649 0.20340 0.51392 0.23925 0.51391 0.23925 0.51391 0.23928 0.51391 0.23929 0.50909 0.25910 0.50912 0.25911 0.50510 0.24919 0.50912 0.25871 0.50907 0.25868 0.50520 0.25000 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 S O O O O 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 0.866421 0.867072 -0.529522 -0.529284 -0.529498 -0.529228 -0.102185 -0.102316 -0.252075 -0.250333 -0.235242 -0.235014 -0.235265 -0.235024 0.446429 0.448100 -0.362492 -0.363945 -0.361830 -0.362961 -0.797170 -0.797224 0.308170 0.308046 0.290165 0.290324 0.289983 0.290114 0.246836 0.246836 0.246807 0.246805 0.231809 0.231768 0.245714 0.232169 0.232247 0.244794 0.00000 2.71976345e-02 5.48706928e-02 2.89575257e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0691 0.1395 0.0736 0.1722 -67.2439 -172.5930 -144.7967 -26.4924 -0.0044 -0.0026 60.9673 -44.3818 -16.5855 -26.4924 -0.0044 -0.0026 10.3575 3.3755 3.1510 -1.3296 7.0315 1.5353 -0.7769 -1.1154 1.0333 0.5078 -11991.4582 -1551.2457 -895.7534 -738.0231 -0.1291 -200.9303 -0.0766 -0.1403 -0.2795 -2940.9169 -2448.0264 -477.2396 0.0751 -0.2089 -88.8437 0 -1714.6265809 3.646E-9 8.179E-5 45.3276899,-32.9967679,-12.330922,-19.6964202,-0.0032453,-0.0019233 C01 [X(C16H16O4S2)] 0.0271976 0.0548707 0.0289575 @ 0.000408881 -0.000047568 0.000000950 -0.000404116 0.000055520 0.000002607 -0.000012824 0.000034737 -0.000066371 -0.000008580 0.000033422 0.000063786 0.000012890 -0.000036864 -0.000069326 0.000003890 -0.000032308 0.000064113 -0.000377886 0.000118245 0.000000172 0.000380940 -0.000110360 0.000001404 0.000022319 -0.000001355 0.000008428 -0.000019841 0.000001036 0.000004493 0.000080587 0.000001602 0.000056721 -0.000085421 -0.000020422 0.000060643 0.000080039 -0.000002042 -0.000058374 -0.000087027 -0.000015837 -0.000061749 0.000051520 -0.000015242 0.000000090 -0.000062196 -0.000006616 -0.000000645 -0.000059936 0.000006298 0.000032403 0.000062945 0.000005464 0.000030678 -0.000059008 0.000004826 -0.000032947 0.000063981 0.000007897 -0.000030669 -0.000029966 0.000012017 0.000000330 0.000030950 -0.000012306 -0.000000711 -0.000046109 -0.000061173 -0.000000119 0.000046295 0.000060939 -0.000007475 0.000017006 -0.000014292 -0.000017540 -0.000017899 0.000016073 -0.000019000 0.000018026 -0.000014143 0.000018326 -0.000018648 0.000016352 0.000019673 -0.000018725 0.000003954 -0.000006482 0.000021945 0.000002548 -0.000006125 -0.000018864 0.000004114 0.000006474 0.000022243 0.000002656 0.000006170 -0.000012072 0.000010152 -0.000002750 -0.000012058 0.000009486 0.000002971 -0.000005145 -0.000004291 -0.000000475 0.000014771 0.000000019 -0.000001130 0.000013577 -0.000001515 0.000000293 0.000003514 -0.000011020 0.000001164 320.29879999999974 AuxInfo=1/0/N:21,22,17,19,18,20,11,13,12,14,9,10,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1/rA:38SSO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2s9;s7;s8;s7;s8;;;s11s15;s12s16;s13s15;s14s16;s15;s16;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000284471 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H16O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.29879999999974 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,11,13,12,14,9,10,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1/rA:38SSO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2s9;s7;s8;s7;s8;;;s11s15;s12s16;s13s15;s14s16;s15;s16;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12838.inp" -scrdir="/scratch/" chk=000284471-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 000284471 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 32 16 16 16 16 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 31.9720718 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 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 0 0 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| 0.000396 0.000080 0.069020 0.027604 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.372056e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1924.7933135053 268 616 268 88 88 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 0 320.29879999999974 AuxInfo=1/0/N:21,22,17,19,18,20,11,13,12,14,9,10,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1/rA:38SSO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2s9;s7;s8;s7;s8;;;s11s15;s12s16;s13s15;s14s16;s15;s16;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.686996 0.000000 1.633641 5.254447 0.000000 1.633636 5.256224 2.845952 0.000000 5.254723 1.633629 5.525906 6.213636 0.000000 5.257347 1.633626 6.214349 5.522039 2.846134 0.000000 1.890795 5.780711 2.864818 2.864212 6.086485 6.098142 0.000000 5.777749 1.890901 6.082758 6.093668 2.865274 2.864605 7.209804 0.000000 1.944244 2.844751 2.891020 2.890975 3.437901 3.443706 2.980734 4.241839 0.000000 2.844145 1.944180 3.437658 3.442140 2.891035 2.890973 4.242907 2.979112 1.331820 0.000000 2.836451 6.388630 4.106452 3.132123 6.875214 6.356267 1.403796 7.869369 3.737082 4.979226 0.000000 6.387395 2.836444 6.873339 6.353539 4.106320 3.131803 7.870519 1.403778 4.979688 3.736929 8.350584 0.000000 2.836912 6.387278 3.133906 4.106446 6.343489 6.889687 1.403812 7.862312 3.737028 4.976752 2.476198 8.701772 0.000000 6.385269 2.836953 6.340673 6.886376 3.133808 4.106355 7.862854 1.403805 4.976330 3.736758 8.701222 2.476180 8.332913 0.000000 4.687544 7.992107 5.426843 5.425655 8.036456 8.055472 2.796924 9.644338 5.452758 6.782386 2.468300 10.331721 2.468322 10.319405 0.000000 7.988681 4.687678 8.031884 8.050291 5.427070 5.425771 9.643285 2.796979 6.781573 5.451859 10.329875 2.468388 10.318016 2.468405 12.233971 0.000000 4.148927 7.486293 5.237357 4.522957 7.808883 7.367485 2.407905 9.082786 4.935416 6.228462 1.412549 9.604244 2.837806 9.903493 1.420826 11.626541 0.000000 7.486390 4.148916 7.808361 7.366301 5.236792 4.522164 9.084720 2.407883 6.229938 4.936543 9.605140 1.412558 9.904843 2.837779 11.628910 1.420878 10.897554 0.000000 4.149220 7.485136 4.524696 5.236872 7.350799 7.826892 2.407892 9.076729 4.935357 6.226491 2.837781 9.907458 1.412536 9.585432 1.420852 11.616117 2.446410 11.159443 0.000000 7.484573 4.149238 7.349572 7.825076 4.524098 5.236300 9.078136 2.407878 6.227262 4.936390 9.907839 2.837765 9.586327 1.412538 11.618077 1.420912 11.159013 2.446372 10.878005 0.000000 6.204687 9.336289 6.890952 6.889703 9.291280 9.312523 4.314268 11.047185 6.905745 8.237527 3.856794 11.739501 3.856732 11.725558 1.517501 13.681522 2.552475 13.060952 2.552383 13.048547 0.000000 9.305920 6.204825 9.255509 9.276323 6.896502 6.895113 11.023220 4.314008 8.220200 6.888556 11.716143 3.856734 11.702547 3.856675 13.662841 1.517258 13.039279 2.552480 13.027195 2.552407 15.125744 0.000000 2.570670 3.077024 3.591152 3.587052 3.388264 3.399957 2.881206 4.773436 1.094878 2.185263 3.493215 5.547205 3.496202 5.541530 4.915732 7.467950 4.480361 6.877869 4.482644 6.873325 6.281050 8.949810 0.000000 3.075484 2.570296 3.387588 3.396692 3.591418 3.586120 4.773086 2.878489 2.185032 1.094871 5.545536 3.492086 5.541258 3.495904 7.467530 4.913943 6.875660 4.481236 6.872234 4.484151 8.960402 6.255417 3.189592 0.000000 2.942369 6.263439 4.418286 2.673086 6.997420 6.061225 2.175966 7.630672 3.767447 4.857850 1.095096 7.934899 3.458907 8.579172 3.469331 9.993869 2.197338 9.161710 3.932364 9.718435 4.747849 11.346389 3.670586 5.340139 0.000000 6.267177 2.942027 7.000715 6.064478 4.416876 2.670904 7.635913 2.175800 4.861682 3.770534 7.938835 1.095098 8.583285 3.458660 9.998854 3.469417 9.164154 2.197394 9.721163 3.932172 11.373344 4.748236 5.344244 3.673750 7.425175 0.000000 2.943209 6.261041 2.675655 4.419040 6.051786 7.010240 2.176018 7.617922 3.767389 4.853436 3.458929 8.571876 1.095094 7.911264 3.469336 9.972377 3.932389 9.705838 2.197300 9.134821 4.747726 11.321770 3.675592 5.332384 4.347342 8.592284 0.000000 6.263398 2.942953 6.054300 7.011558 2.673821 4.417775 7.622073 2.175867 4.855684 3.770273 8.574454 3.458684 7.914765 1.095096 9.976545 3.469412 9.707212 3.932186 9.136890 2.197339 11.348112 4.748115 5.333952 3.680135 8.591300 4.346685 7.396850 0.000000 5.007056 8.141991 6.208153 5.114678 8.564434 7.827901 3.404385 9.738914 5.719023 6.967894 2.170677 10.148266 3.933687 10.653770 2.180235 12.273316 1.095888 11.449907 3.439988 11.894905 2.755258 13.680882 5.238740 7.616489 2.527568 9.608798 5.028208 10.525624 0.000000 8.146571 5.006835 8.568841 7.832105 6.206561 5.112538 9.744398 3.404282 6.972207 5.722857 10.152628 2.170547 10.658394 3.933629 12.278430 2.180405 11.452992 1.095900 11.898299 3.440002 13.704125 2.755736 7.620662 5.243488 9.610184 2.527435 10.527845 5.027889 11.930100 0.000000 5.007504 8.140126 5.116813 6.207945 7.811071 8.583561 3.404383 9.728903 5.718956 6.964786 3.933670 10.653559 2.170667 10.123786 2.180261 12.255792 3.439989 11.889626 1.095896 11.423130 2.755092 13.660439 5.242231 7.611016 5.028191 10.536488 2.527510 9.575816 4.346182 12.680749 0.000000 8.143612 5.007314 7.814727 8.586271 5.114907 6.206380 9.733495 3.404283 6.967964 5.722630 10.656909 3.933623 10.127771 2.170521 12.260200 2.180454 11.891876 3.440012 11.425877 1.095909 13.683119 2.755624 7.613378 5.247921 10.537073 5.027883 9.577164 2.527339 12.680049 4.346290 11.894542 0.000000 6.699190 9.548592 7.236835 7.578282 9.314072 9.605166 4.836198 11.297083 7.248556 8.566763 4.617162 12.089287 4.110836 11.890287 2.180524 13.965892 3.428538 13.418167 2.718240 13.241303 1.103628 15.424597 6.552543 9.337505 5.581832 11.784196 4.837132 11.423299 3.751706 14.120894 2.513703 13.821098 0.000000 6.699129 9.551830 7.579526 7.234156 9.585535 9.338886 4.836297 11.302815 7.250157 8.569407 4.110047 11.911226 4.618022 12.081299 2.180573 13.974011 2.716997 13.261827 3.429634 13.412934 1.103608 15.433668 6.553683 9.340433 4.835925 11.455590 5.582983 11.764121 2.511239 13.851044 3.753414 14.107184 1.787600 0.000000 6.658433 10.163048 7.238381 7.238649 10.166450 10.186962 4.807308 11.810672 7.602777 8.927568 4.344111 12.481629 4.342104 12.467655 2.171602 14.377566 3.076674 13.770014 3.073877 13.757478 1.107187 15.791690 7.087096 9.563994 5.187153 12.123939 5.184174 12.098715 3.183530 14.396802 3.178706 14.375497 1.780242 1.780279 0.000000 9.940847 6.695479 10.029901 9.792829 7.500351 7.150855 11.632406 4.837138 8.807501 7.483741 12.224127 4.108549 12.390941 4.617162 14.242919 2.180393 13.542982 2.714469 13.691920 3.428270 15.693841 1.103591 9.499032 6.895900 11.780246 4.828458 12.082389 5.577108 14.118362 2.505251 14.371329 3.750505 16.027742 15.936750 16.377631 0.000000 9.943544 6.695597 9.777619 10.053682 7.152669 7.497710 11.631791 4.837147 8.808384 7.485884 12.402359 4.615887 12.209517 4.109938 14.239033 2.180382 13.700350 3.426548 13.528121 2.716553 15.688657 1.103622 9.498141 6.900500 12.104892 5.575238 11.755709 4.830439 14.387232 3.747691 14.094748 2.509252 15.921945 16.030926 16.372754 1.787621 0.000000 9.243231 6.666665 9.099215 9.124194 7.427350 7.427727 11.036682 4.804828 8.369193 7.054379 11.750047 4.346991 11.734065 4.343953 13.748707 2.171439 13.109681 3.081452 13.095516 3.077227 15.238140 1.107249 9.195372 6.281530 11.361233 5.203174 11.332245 5.198673 13.763159 3.194869 13.739204 3.187635 15.577511 15.587429 15.839397 1.780247 1.780185 0.000000 C16H16O4S2 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 0 320.29879999999974 AuxInfo=1/0/N:21,22,17,19,18,20,11,13,12,14,9,10,15,16,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1/rA:38SSO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2s9;s7;s8;s7;s8;;;s11s15;s12s16;s13s15;s14s16;s15;s16;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6022496 0.0832259 0.0804879 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= 14878 NPrTT= 74428 LenC2= 11235 LenP2D= 33689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.80D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 243 243 245 245 245 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1713.59476730502 -1711.98789513871 1.606872166313 -1713.65916407184 -1.671268933133 -1714.36046411839 -0.701300046546 -1714.56136379356 -0.200899675177 -1714.61762220522 -0.056258411653 -1714.62412140754 -0.006499202319 -1714.62528768256 -0.001166275026 -1714.62623121628 -0.000943533717 -1714.62625676839 -0.000025552106 -1714.62657834579 -0.000321577406 -1714.62657302053 0.000005325263 -1714.62658090154 -0.000007881014 -1714.62658110380 -0.000000202260 -1714.62658244057 -0.000001336770 -1714.62658248276 -0.000000042188 -1714.62658248316 -0.000000000401 -1714.62658248334 -0.000000000178 -1714.62658248341 -0.000000000067 -1714.62658248338 0.000000000030 -1714.62658248 20 1.708061500427e+03 -7.881407002923e+03 2.533925606507e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237754 IEndB= 237754 NGot= 402653184 MDV= 402504163 LenX= 402504163 LenY= 402431898 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= 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= 402652532 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= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 6.59D+02 1.09D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 4.41D+02 5.27D+00. 114 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 1.41D+00 1.78D-01. 114 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 7.46D-04 2.73D-03. 89 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 1.57D-07 3.79D-05. 15 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 2.17D-11 4.17D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 5.26D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 563 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.316 30.317 171.782 0.028 -0.044 212.093 561.695 63.134 362.213 0.093 -0.179 579.963 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3623.700S 2018-03-29T20:56:17.000+02:00 -88.29951 -88.29947 -18.76727 -18.76726 -18.76724 -18.76723 -9.97622 -9.97559 -9.96572 -9.96568 -9.94838 -9.94836 -9.94343 -9.94340 -9.94337 -9.94333 -9.93502 -9.93501 -9.93500 -9.93499 -9.91278 -9.91277 -7.89152 -7.89147 -5.91118 -5.91114 -5.90961 -5.90957 -5.90867 -5.90863 -0.97229 -0.97116 -0.87963 -0.87955 -0.81594 -0.81590 -0.76663 -0.74204 -0.73760 -0.70925 -0.70920 -0.68580 -0.66772 -0.63455 -0.61450 -0.58262 -0.58258 -0.56148 -0.54602 -0.54139 -0.50915 -0.48797 -0.46047 -0.45845 -0.44923 -0.44903 -0.43645 -0.43063 -0.41420 -0.40949 -0.40780 -0.40775 -0.40214 -0.40117 -0.39789 -0.39576 -0.39534 -0.36252 -0.36237 -0.34986 -0.34725 -0.34279 -0.34254 -0.33003 -0.32992 -0.31116 -0.26432 -0.25893 -0.25839 -0.25633 -0.25587 -0.24933 -0.24359 -0.24270 -0.24165 -0.24129 -0.23393 -0.23250 -0.10528 -0.10481 -0.08404 -0.08329 -0.06951 -0.06772 -0.06206 -0.02766 -0.02520 -0.01181 0.01374 0.01710 0.03436 0.06519 0.06909 0.06970 0.07730 0.08480 0.09408 0.09446 0.11749 0.11794 0.13163 0.13178 0.13814 0.13835 0.14021 0.14029 0.15721 0.15809 0.15866 0.16018 0.17723 0.18118 0.18237 0.18942 0.20883 0.21663 0.22973 0.23003 0.23745 0.24296 0.24554 0.25083 0.26195 0.26638 0.27127 0.28314 0.28674 0.29494 0.29678 0.30304 0.31188 0.31667 0.32511 0.32986 0.33012 0.33290 0.34321 0.34823 0.35014 0.35587 0.36654 0.37178 0.37395 0.38046 0.38057 0.38619 0.39366 0.39957 0.40205 0.40295 0.40607 0.41176 0.44870 0.45592 0.45972 0.46316 0.46359 0.47268 0.47998 0.48970 0.49746 0.50318 0.51613 0.52195 0.56604 0.57096 0.58732 0.59734 0.59768 0.60158 0.60297 0.63292 0.63336 0.63626 0.66830 0.66906 0.68073 0.68673 0.69676 0.70306 0.71192 0.71608 0.71747 0.74653 0.76075 0.78543 0.78761 0.79969 0.82127 0.82178 0.82871 0.83272 0.84934 0.87230 0.87284 0.89459 0.90928 0.94008 0.94810 0.95469 0.96799 0.96906 0.98219 0.98391 0.98800 1.00981 1.01357 1.01603 1.06483 1.06573 1.06915 1.07028 1.14302 1.14824 1.16706 1.18289 1.22113 1.24754 1.25233 1.27878 1.29908 1.31917 1.35676 1.36413 1.42268 1.42425 1.48455 1.49269 5.06375 5.07389 5.07674 5.11993 5.13024 5.15353 7.37185 7.42409 22.25972 22.27549 22.30758 22.49963 22.50051 22.54295 22.54385 22.58761 22.58783 22.62922 22.62990 22.66434 22.66870 22.67168 22.75166 22.75248 41.40819 41.40864 41.43429 41.43478 191.60955 191.67482 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 S O O O O 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 0.866443 0.867094 -0.529526 -0.529289 -0.529503 -0.529232 -0.102211 -0.102342 -0.252076 -0.250333 -0.235230 -0.235003 -0.235255 -0.235015 0.446442 0.448087 -0.362499 -0.363944 -0.361838 -0.362958 -0.797173 -0.797219 0.308170 0.308046 0.290161 0.290320 0.289979 0.290111 0.246838 0.246837 0.246809 0.246805 0.231809 0.231767 0.245714 0.232171 0.232249 0.244795 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 S S O O O O C C C C C C C C C C C C C C C C 0.866443 0.867094 -0.529526 -0.529289 -0.529503 -0.529232 -0.102211 -0.102342 0.056095 0.057712 0.054931 0.055317 0.054724 0.055096 0.446442 0.448087 -0.115661 -0.117107 -0.115029 -0.116153 -0.087883 -0.088006 0.00000 -2.78299165e-02 5.45589806e-02 -2.89225787e-02 3.94316010e+02 3.03166247e+01 1.71782450e+02 2.76028329e-02 -4.37898058e-02 2.12093446e+02 -140.8644 -26.8180 -4.7603 0.0020 0.0022 0.0024 0.3711 2.4390 10.1783 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 -140.8632 -26.4796 -1.4157 21.8475 30.6621 38.7864 39.3860 44.2034 68.1421 100.0622 111.2361 116.2194 127.6180 133.1022 191.6818 202.0234 218.2957 228.3648 260.4030 292.7787 295.1381 295.5568 337.3819 361.1304 365.6593 377.2261 397.6140 408.0506 408.1525 424.8041 450.1032 496.6208 510.8181 547.5494 583.4196 591.1076 621.3815 621.5663 629.3944 708.7456 709.5519 710.3492 774.8044 775.7432 796.4561 802.8685 828.2396 829.7190 850.4938 850.8273 892.9868 928.6741 934.5199 963.3872 964.0409 982.3593 983.6763 990.6602 991.1411 993.9086 994.4718 1049.5827 1050.0968 1053.4743 1053.8660 1096.5028 1118.8644 1119.0067 1175.8570 1184.3461 1185.2297 1217.3670 1217.8463 1296.9261 1296.9615 1381.2118 1381.4900 1391.3881 1391.4572 1399.1748 1400.3296 1469.7720 1470.6999 1472.8489 1473.0282 1474.6017 1474.6549 1585.5564 1594.4537 1594.6843 1594.8578 1595.0216 2981.5829 2981.8525 3064.7476 3064.8636 3093.7950 3094.7354 3136.9828 3137.0581 3138.1052 3138.1870 3158.6181 3158.6852 3161.8460 3161.9178 3165.2800 3178.5791 2.0298 1.0196 6.2521 5.6996 3.9078 4.2282 5.9209 1.0128 9.3005 4.8301 6.5265 6.6136 7.2711 7.0116 6.5002 5.4836 8.2170 7.2353 6.0807 4.4836 5.4112 7.2380 3.6426 6.0119 9.3140 3.3784 5.2163 2.8669 2.8811 11.4203 6.3089 3.0695 3.6402 6.9610 5.5796 6.3178 6.9384 6.9591 4.7508 3.3418 3.3631 2.1271 5.3376 5.3141 11.1644 8.8793 1.3555 1.4231 1.2413 1.2429 1.1246 15.9678 10.1646 1.2988 1.3024 1.3881 1.3783 1.4055 1.4005 5.5210 5.5389 1.5989 1.6017 2.4661 2.4761 1.1212 1.2852 1.2860 1.1632 1.1406 1.1448 3.0246 3.0069 1.2627 1.2626 6.1314 6.1333 3.0009 2.9897 1.2184 1.2177 1.1017 1.1014 2.3138 2.3311 1.0631 1.0697 7.3570 5.9918 6.0102 6.9558 6.9446 1.0390 1.0392 1.0948 1.0946 1.1001 1.1002 1.0887 1.0887 1.0890 1.0890 1.0959 1.0959 1.0973 1.0974 1.0854 1.1118 0.0237 0.0004 0.0000 0.0016 0.0022 0.0037 0.0054 0.0012 0.0254 0.0285 0.0476 0.0526 0.0698 0.0732 0.1407 0.1319 0.2307 0.2223 0.2429 0.2264 0.2777 0.3725 0.2443 0.4619 0.7337 0.2832 0.4859 0.2812 0.2828 1.2142 0.7531 0.4460 0.5596 1.2296 1.1190 1.3006 1.5784 1.5841 1.1088 0.9890 0.9976 0.6324 1.8879 1.8841 4.1726 3.3722 0.5478 0.5772 0.5290 0.5301 0.5284 8.1137 5.2302 0.7102 0.7131 0.7893 0.7857 0.8127 0.8106 3.2134 3.2275 1.0378 1.0406 1.6126 1.6203 0.7942 0.9480 0.9487 0.9476 0.9426 0.9475 2.6409 2.6275 1.2514 1.2513 6.8918 6.8967 3.4229 3.4105 1.4053 1.4068 1.4022 1.4036 2.9572 2.9801 1.3620 1.3705 10.8973 8.9749 9.0051 10.4241 10.4095 5.4419 5.4441 6.0586 6.0578 6.2041 6.2081 6.3122 6.3124 6.3184 6.3186 6.4418 6.4421 6.4635 6.4640 6.4070 6.6180 0.0004 0.8387 3.9287 3.5024 0.3567 0.0263 0.0011 0.5724 3.9199 8.7443 0.0020 0.0004 1.0988 0.0059 0.0066 31.7865 0.0276 2.5192 0.0921 0.1293 2.2881 26.0281 4.6046 36.2459 0.7254 0.0036 1.5834 0.0060 0.0001 115.2429 0.1454 35.0287 0.0638 217.7474 0.3405 188.9555 0.0108 0.3779 0.0073 2.8565 1.2441 0.0037 21.7013 6.6132 142.5746 0.2095 68.7516 0.4463 0.0807 0.0108 22.7873 0.0122 171.4052 1.0678 1.5818 0.0208 0.1347 1.4423 3.2902 6.4050 1.7434 19.8316 30.7635 58.6211 0.8461 14.1265 2.4259 13.3025 0.0024 32.5608 0.4377 12.9871 5.6265 0.7917 4.5062 0.1185 0.1760 5.0765 16.4167 17.1867 17.2665 17.0058 18.2012 47.0444 6.4336 12.0660 15.6969 0.0002 18.6918 0.6493 0.0174 0.0798 25.8625 20.6606 16.2465 20.6572 13.9147 13.8972 10.6464 14.5167 8.1285 3.2626 0.7182 0.7158 22.6087 8.4721 11.1015 0.0001 16 16 8 8 8 8 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 0.00 0.00 0.02 0.00 0.00 -0.02 0.05 -0.03 0.02 -0.05 0.03 0.02 0.05 -0.03 -0.02 -0.05 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.18 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.68 0.00 0.00 -0.68 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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