Gaussian 09 GINC-KIMIK2031 CBGUSER 000290754 EM64L-G09RevD.01 12-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 348.31219999999973 0 1 AuxInfo=1/0/N:22,19,20,24,23,15,16,21,18,11,10,12,9,17,14,13,7,8,3,4,5,6,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,20.1,21.1,24.3/rA:40SS3OO1O1ONNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s5s6;s7;s1s9;s1;s11;s3s4s9;s2;s12;s12;s8s14;s14;s15;s16;s17;s19s20;s18;s21s23;s9;s10;s10;s11;s11;s7;s15;s16;s18;s19;s20;s21;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16747.inp" -scrdir="/scratch/" chk=000290754.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 000290754 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 32 32 16 16 16 16 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 5 6 7 7 8 9 9 9 10 10 11 11 11 12 12 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 10 11 7 14 13 40 13 8 8 9 30 17 10 13 25 26 27 12 28 29 15 16 17 18 19 31 20 32 21 23 33 22 34 22 35 24 36 37 24 38 39 1.8162 1.8265 1.7563 1.7623 1.366 0.9954 1.2111 1.2131 1.2628 1.4701 1.0269 1.4462 1.5353 1.5415 1.1287 1.1071 1.1052 1.4933 1.1045 1.1124 1.4036 1.4051 1.4069 1.4005 1.3978 1.0883 1.3959 1.0942 1.4121 1.3901 1.0941 1.3982 1.0886 1.3994 1.0888 1.3854 1.0932 1.0879 1.4137 1.0924 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 13 2 2 9 5 5 6 7 7 7 10 10 13 1 1 1 9 9 26 1 1 1 12 12 28 11 11 15 3 3 4 2 2 17 12 12 19 12 12 20 8 8 14 14 14 23 15 15 22 16 16 22 17 17 24 19 19 20 18 18 24 21 21 23 1 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 22 22 22 23 23 23 24 24 24 11 14 40 9 30 30 6 17 17 10 13 25 13 25 25 9 26 27 26 27 27 12 28 29 28 29 29 15 16 16 4 9 9 17 18 18 19 31 31 20 32 32 14 21 21 23 33 33 22 34 34 22 35 35 24 36 36 20 37 37 24 38 38 23 39 39 103.4962 100.6535 113.1258 113.2936 111.5973 112.5904 123.131 122.3846 114.4843 110.0318 111.7276 109.5333 107.7042 109.6722 108.1227 106.9358 108.6096 111.9072 110.8802 112.6018 105.8943 104.1653 110.4738 110.3465 112.8482 111.5859 107.4433 120.5266 119.7116 119.7618 121.1412 109.8388 128.902 112.9818 127.1895 119.8287 119.9205 120.218 119.8608 119.9832 119.6526 120.364 115.7271 123.0603 121.2125 118.9482 119.8609 121.1898 120.2453 119.7846 119.9702 120.2044 119.8466 119.9489 118.3925 119.5697 122.0378 119.8843 120.0732 120.0425 121.1834 119.8417 118.9749 120.4343 120.1984 119.3672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 14 14 7 7 40 40 2 2 2 30 30 30 5 5 6 6 7 7 7 13 13 13 25 25 25 7 7 10 10 25 25 1 1 28 28 29 29 11 11 16 16 11 11 15 15 2 2 18 18 2 2 17 17 12 12 31 31 12 12 32 32 8 8 14 14 14 14 33 33 15 15 34 34 16 16 35 35 17 17 36 36 18 18 38 38 1 1 1 1 1 1 2 2 2 2 3 3 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 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 21 21 21 21 23 23 23 23 10 10 10 11 11 11 7 7 14 14 13 13 9 9 9 9 9 9 17 17 17 17 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 9 26 27 12 28 29 9 30 17 18 4 9 10 13 25 10 13 25 14 21 14 21 1 26 27 1 26 27 1 26 27 3 4 3 4 3 4 15 16 15 16 15 16 19 31 19 31 20 32 20 32 8 21 8 21 23 33 23 33 22 34 22 34 22 35 22 35 24 36 24 36 24 38 24 38 20 37 20 37 19 37 19 37 23 39 23 39 21 39 21 39 -102.6207 137.6659 21.1225 162.2959 -76.2575 42.4097 -106.0052 125.6606 -179.7758 0.2543 -5.4061 178.2084 167.1426 -73.271 46.5089 -65.0377 54.5487 174.3286 -179.8732 0.2012 0.1326 -179.7929 148.8654 -92.8929 25.5511 26.8592 145.1009 -96.455 -90.5846 27.6571 146.1012 128.0777 -47.9465 -110.9728 73.003 7.4711 -168.5531 88.0606 -91.9245 -31.7946 148.2203 -152.8939 27.121 179.8245 -0.4619 -0.1904 179.5232 -179.7367 0.4096 0.2781 -179.5756 0.3173 -179.7556 -179.7103 0.2167 179.7932 -0.5925 -0.1749 179.4394 -0.0161 179.9362 -179.7307 0.2216 -0.1595 179.7853 179.6932 -0.362 179.842 -0.143 -0.0795 179.9354 0.0027 179.9498 -179.6062 0.3408 0.1356 -179.8973 -179.8166 0.1505 -0.0475 179.9854 -179.9923 0.0406 -0.0944 179.979 179.8903 -0.0363 0.1349 -179.9379 -179.8126 0.1146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 240 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 40 40 40 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= 17020 NPrTT= 85628 LenC2= 13218 LenP2D= 39940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.68D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00265 0.00387 0.00566 0.00712 0.00729 0.01079 0.01350 0.01557 0.01614 0.01702 0.01821 0.01859 0.02012 0.02057 0.02062 0.02079 0.02081 0.02089 0.02096 0.02104 0.02113 0.02116 0.02121 0.02128 0.02134 0.02173 0.02300 0.03883 0.04739 0.05160 0.05426 0.05467 0.06039 0.06309 0.06648 0.06934 0.09234 0.11187 0.11368 0.13687 0.13855 0.14128 0.15595 0.15869 0.15986 0.15999 0.16000 0.16001 0.16002 0.16004 0.16011 0.16088 0.16150 0.17662 0.19212 0.19778 0.21210 0.22002 0.22008 0.22015 0.22393 0.22950 0.23445 0.23669 0.24073 0.24665 0.24778 0.24927 0.25019 0.25040 0.25436 0.27426 0.28339 0.28680 0.30370 0.30833 0.31695 0.32712 0.33012 0.33126 0.33196 0.33550 0.34263 0.34336 0.34530 0.34533 0.34809 0.34953 0.34968 0.35000 0.35053 0.35508 0.37169 0.39983 0.41495 0.41662 0.42065 0.43095 0.43228 0.44415 0.45122 0.45304 0.45835 0.46066 0.46511 0.47117 0.48289 0.48657 0.49826 0.69228 0.82008 0.88940 0.99941 RFO step: Lambda=-1.92845133D-08. 1 2 0.00104538 0.00000042 0.00000019 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 D89 D90 D91 3.58772 3.64430 3.44711 3.49701 2.62722 1.88325 2.37325 2.43647 2.46803 2.80937 1.94653 2.76569 2.91150 2.90833 2.08163 2.08011 2.08528 2.85003 2.08293 2.08226 2.68184 2.68257 2.68973 2.67442 2.66967 2.07280 2.66838 2.07252 2.67922 2.65988 2.06942 2.67271 2.07072 2.67376 2.07085 2.65081 2.06634 2.07077 2.68222 2.07008 2.06768 1.74022 1.71091 1.92339 2.05855 1.93415 1.98168 2.15320 2.09021 2.03978 1.90367 1.92953 1.88692 1.92332 1.92782 1.89234 1.93405 1.88701 1.87934 1.91837 1.93445 1.90955 1.91426 1.85859 1.84474 1.95733 1.95547 1.92745 2.10963 2.09930 2.07425 2.14384 1.94969 2.18598 2.12609 2.10345 2.05364 2.10548 2.08428 2.09342 2.10522 2.07961 2.09834 2.10007 2.05611 2.12701 2.10812 2.04728 2.12776 2.09590 2.09272 2.09457 2.09633 2.09301 2.09384 2.08475 2.06268 2.13575 2.08918 2.09696 2.09705 2.10854 2.08161 2.09304 2.08430 2.09652 2.10236 -1.89363 2.28615 0.22464 2.87783 -1.28372 0.76665 -1.95234 2.00483 3.12364 -0.01479 -0.00971 -3.06362 2.78345 -1.38233 0.68657 -1.19475 0.92265 2.99155 -3.13412 0.01019 0.00798 -3.13090 3.12236 -1.07617 1.03687 1.00117 3.08584 -1.08431 -1.08933 0.99533 3.10837 1.74376 -1.30761 -2.43369 0.79812 -0.32183 2.90998 1.51688 -1.62007 -0.54435 2.60188 -2.72341 0.42282 -3.13830 0.00221 -0.00128 3.13923 3.14107 -0.00719 0.00402 3.13895 0.00966 -3.13477 -3.13500 0.00376 3.13665 -0.01308 -0.00192 3.13154 -0.00093 -3.14015 -3.14143 0.00254 -0.00456 3.13484 -3.13942 -0.00002 3.13692 -0.00395 -0.00191 3.14040 -0.00173 3.13956 -3.13480 0.00648 0.00044 -3.13894 3.13965 0.00027 0.00229 -3.14152 -3.13711 0.00227 -0.00182 -3.14134 3.13902 -0.00050 0.00364 -3.14003 -3.13764 0.00187 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 -0.00007 0.00007 0.00000 0.00001 0.00000 -0.00005 0.00000 0.00000 0.00004 -0.00007 0.00008 -0.00001 0.00004 -0.00006 0.00003 -0.00005 0.00002 0.00001 -0.00003 0.00006 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00009 -0.00007 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00004 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00005 -0.00002 -0.00001 0.00003 -0.00033 -0.00039 -0.00046 0.00036 0.00031 0.00031 0.00089 0.00070 0.00019 0.00015 0.00005 0.00016 0.00008 0.00009 0.00011 0.00027 0.00027 0.00030 -0.00036 -0.00039 -0.00023 -0.00026 -0.00008 0.00000 0.00003 -0.00008 -0.00001 0.00002 -0.00014 -0.00006 -0.00004 0.00011 0.00022 0.00013 0.00023 0.00015 0.00026 0.00063 0.00066 0.00066 0.00069 0.00064 0.00067 -0.00003 0.00000 -0.00006 -0.00003 0.00000 0.00002 0.00003 0.00005 -0.00017 -0.00013 -0.00013 -0.00009 0.00008 0.00012 0.00004 0.00008 0.00005 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00011 0.00006 0.00007 0.00003 0.00003 0.00004 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00005 -0.00001 -0.00007 -0.00003 3.58763 3.64423 3.44705 3.49699 2.62715 1.88325 2.37329 2.43645 2.46802 2.80930 1.94652 2.76574 2.91148 2.90834 2.08164 2.08011 2.08529 2.85001 2.08294 2.08227 2.68184 2.68256 2.68974 2.67444 2.66967 2.07280 2.66837 2.07252 2.67923 2.65986 2.06943 2.67271 2.07072 2.67376 2.07085 2.65081 2.06634 2.07077 2.68222 2.07007 2.06767 1.74014 1.71082 1.92343 2.05859 1.93419 1.98175 2.15313 2.09028 2.03978 1.90368 1.92953 1.88686 1.92332 1.92781 1.89238 1.93398 1.88708 1.87933 1.91842 1.93438 1.90958 1.91421 1.85861 1.84475 1.95730 1.95553 1.92745 2.10961 2.09932 2.07424 2.14382 1.94970 2.18598 2.12619 2.10339 2.05361 2.10549 2.08428 2.09341 2.10523 2.07963 2.09831 2.10007 2.05612 2.12699 2.10817 2.04726 2.12773 2.09590 2.09271 2.09458 2.09633 2.09301 2.09385 2.08479 2.06264 2.13575 2.08918 2.09696 2.09704 2.10852 2.08158 2.09309 2.08428 2.09651 2.10239 -1.89396 2.28576 0.22418 2.87820 -1.28341 0.76696 -1.95145 2.00553 3.12383 -0.01465 -0.00966 -3.06347 2.78353 -1.38224 0.68668 -1.19449 0.92293 2.99185 -3.13448 0.00980 0.00775 -3.13116 3.12228 -1.07616 1.03690 1.00109 3.08583 -1.08430 -1.08947 0.99527 3.10833 1.74387 -1.30739 -2.43356 0.79836 -0.32168 2.91024 1.51751 -1.61941 -0.54369 2.60257 -2.72277 0.42349 -3.13833 0.00221 -0.00133 3.13920 3.14108 -0.00717 0.00406 3.13900 0.00950 -3.13490 -3.13513 0.00367 3.13673 -0.01296 -0.00188 3.13162 -0.00089 -3.14012 -3.14142 0.00254 -0.00456 3.13484 -3.13943 -0.00003 3.13703 -0.00389 -0.00183 3.14043 -0.00170 3.13960 -3.13482 0.00648 0.00042 -3.13896 3.13966 0.00027 0.00228 -3.14152 -3.13712 0.00226 -0.00183 -3.14138 3.13906 -0.00050 0.00359 -3.14004 -3.13771 0.00185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.003801 0.001045 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.555437e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 5 6 7 7 8 9 9 9 10 10 11 11 11 12 12 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 10 11 7 14 13 40 13 8 8 9 30 17 10 13 25 26 27 12 28 29 15 16 17 18 19 31 20 32 21 23 33 22 34 22 35 24 36 37 24 38 39 1.8985 1.9285 1.8241 1.8505 1.3903 0.9966 1.2559 1.2893 1.306 1.4867 1.0301 1.4635 1.5407 1.539 1.1016 1.1007 1.1035 1.5082 1.1022 1.1019 1.4192 1.4196 1.4233 1.4152 1.4127 1.0969 1.412 1.0967 1.4178 1.4075 1.0951 1.4143 1.0958 1.4149 1.0958 1.4027 1.0935 1.0958 1.4194 1.0954 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 13 2 2 9 5 5 6 7 7 7 10 10 13 1 1 1 9 9 26 1 1 1 12 12 28 11 11 15 3 3 4 2 2 17 12 12 19 12 12 20 8 8 14 14 14 23 15 15 22 16 16 22 17 17 24 19 19 20 18 18 24 21 21 23 1 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 22 22 22 23 23 23 24 24 24 11 14 40 9 30 30 6 17 17 10 13 25 13 25 25 9 26 27 26 27 27 12 28 29 28 29 29 15 16 16 4 9 9 17 18 18 19 31 31 20 32 32 14 21 21 23 33 33 22 34 34 22 35 35 24 36 36 20 37 37 24 38 38 23 39 39 99.7073 98.0277 110.2022 117.9461 110.8184 113.5421 123.3691 119.7604 116.8705 109.0724 110.5539 108.1124 110.1981 110.4558 108.4231 110.8129 108.1176 107.6781 109.9147 110.8355 109.4092 109.6791 106.4891 105.696 112.1466 112.0399 110.4349 120.8729 120.2809 118.8457 122.8328 111.7089 125.2477 121.8161 120.5189 117.6647 120.6354 119.4205 119.9441 120.6203 119.1528 120.2259 120.325 117.8062 121.8685 120.7865 117.3002 121.9115 120.0861 119.9039 120.0099 120.1108 119.9208 119.9683 119.4477 118.1827 122.3696 119.7013 120.1467 120.1519 120.8102 119.2674 119.9224 119.4218 120.1219 120.4563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 14 14 7 7 40 40 2 2 2 30 30 30 5 5 6 6 7 7 7 13 13 13 25 25 25 7 7 10 10 25 25 1 1 28 28 29 29 11 11 16 16 11 11 15 15 2 2 18 18 2 2 17 17 12 12 31 31 12 12 32 32 8 8 14 14 14 14 33 33 15 15 34 34 16 16 35 35 17 17 36 36 18 18 38 1 1 1 1 1 1 2 2 2 2 3 3 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 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 21 21 21 21 23 23 23 10 10 10 11 11 11 7 7 14 14 13 13 9 9 9 9 9 9 17 17 17 17 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 9 26 27 12 28 29 9 30 17 18 4 9 10 13 25 10 13 25 14 21 14 21 1 26 27 1 26 27 1 26 27 3 4 3 4 3 4 15 16 15 16 15 16 19 31 19 31 20 32 20 32 8 21 8 21 23 33 23 33 22 34 22 34 22 35 22 35 24 36 24 36 24 38 24 38 20 37 20 37 19 37 19 37 23 39 23 39 21 39 21 -108.4969 130.987 12.8709 164.8877 -73.5519 43.9258 -111.8609 114.8684 178.9717 -0.8477 -0.5562 -175.5327 159.4799 -79.2016 39.3375 -68.4544 52.8642 171.4033 -179.5721 0.5837 0.457 -179.3872 178.8978 -61.6598 59.4083 57.363 176.8054 -62.1265 -62.4141 57.0283 178.0964 99.9103 -74.9207 -139.44 45.729 -18.4395 166.7295 86.9111 -92.8231 -31.1889 149.0769 -156.0399 24.2259 -179.8112 0.1265 -0.0733 179.8644 179.9701 -0.4118 0.2306 179.8487 0.5535 -179.6088 -179.6223 0.2154 179.7166 -0.7495 -0.11 179.4239 -0.0535 -179.9172 -179.9909 0.1454 -0.2613 179.613 -179.8753 -0.001 179.7323 -0.2265 -0.1093 179.9319 -0.0989 179.8833 -179.611 0.3712 0.0252 -179.8479 179.8887 0.0156 0.1311 -179.9958 -179.7431 0.13 -0.1045 -179.9857 179.8526 -0.0286 0.2086 -179.9106 -179.7736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.31219999999973 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2.829422 13.212584 12.786314 0.000000 5.319755 10.276406 7.178620 6.553662 14.313644 12.423608 8.955308 13.122195 7.596475 6.991196 4.353063 2.844910 6.896541 11.371644 2.449373 2.449566 12.629268 11.159020 1.414336 1.414895 13.578061 0.000000 6.896515 4.161378 7.022979 7.370302 5.008796 5.006567 4.271149 4.260162 5.111316 5.372862 8.271738 9.595916 6.540628 2.454241 10.356817 10.281425 2.797013 1.407547 11.642966 11.576463 2.436888 12.207742 0.000000 8.107339 4.709444 7.805751 8.411963 4.170766 4.795872 5.279047 3.757039 6.168483 6.629261 9.547632 10.834028 7.513406 2.858926 11.626491 11.437447 2.435833 2.458122 12.878382 12.708538 1.402746 13.383583 1.419370 0.000000 3.046243 2.878680 2.442556 3.324573 6.609038 4.982445 2.107552 5.411443 1.101551 2.184818 4.479022 5.483592 2.157206 3.632211 6.518596 5.776865 4.813645 3.715359 7.615085 6.990896 5.802105 7.825276 4.910207 5.842704 0.000000 2.473020 4.300839 4.478266 4.040299 8.010496 6.667338 2.726074 6.814874 2.177322 1.100747 3.728381 5.052608 3.482835 4.440716 5.784321 5.909451 5.780539 3.695228 7.106869 7.209466 6.411292 7.734859 4.597898 5.912115 2.503293 0.000000 2.468705 4.533300 4.121504 2.788455 8.760179 7.082163 2.722927 7.490538 2.191086 1.103482 2.714691 4.200408 2.798407 5.226143 5.159112 4.970260 6.646016 4.741519 6.511671 6.362466 7.491286 7.027820 5.846969 7.149939 3.103287 1.799058 0.000000 2.478031 7.107278 5.531947 4.009044 11.353989 9.620383 5.364907 10.090527 4.408742 3.171757 1.102241 2.177810 4.412588 7.867395 2.725986 3.414555 9.268741 7.316162 4.113368 4.598138 10.069133 4.879986 8.288796 9.631640 5.071326 3.758763 2.738374 0.000000 2.466361 6.101630 4.059528 2.349817 10.476908 8.538896 4.527298 9.199842 3.522133 2.872875 1.101885 2.176220 2.983847 7.223537 3.438395 2.686726 8.600786 6.992304 4.613409 4.082411 9.601251 4.872561 8.173492 9.412751 4.285127 3.854507 2.464150 1.810300 0.000000 4.533783 2.392504 3.703806 2.953845 6.662744 4.860019 1.030061 5.385894 2.120018 2.787369 5.003980 6.359461 2.696512 3.429939 7.527180 6.718350 4.772296 3.501713 8.787624 8.104477 5.846919 9.044477 4.843911 5.877167 2.993834 3.175197 2.620028 5.251345 4.358974 0.000000 3.616441 9.142419 7.051423 6.015565 13.199612 11.546348 7.506944 11.980693 6.309480 5.121322 2.752828 2.178646 6.258199 9.815266 1.096881 3.437953 11.152423 9.219154 2.178516 3.920477 11.869137 3.442711 10.058412 11.368630 6.656814 5.528565 5.052919 2.530964 3.773940 7.579896 0.000000 3.712493 7.266058 4.109129 3.280674 11.439185 9.381324 6.089013 10.220035 4.875997 4.739775 2.736094 2.175955 3.787352 8.634283 3.435920 1.096732 9.885941 8.676334 3.920783 2.180798 11.005897 3.444691 9.917558 11.020575 5.300418 5.755752 4.699725 3.725585 2.455572 6.077038 4.341092 0.000000 5.021274 2.924018 5.260780 5.257473 5.771805 4.826769 2.266789 4.649899 3.105029 3.312271 6.210986 7.583403 4.537869 2.150301 8.446420 8.244140 3.411369 1.095089 9.757837 9.583389 3.924266 10.273547 2.193169 3.461100 3.214964 2.709128 3.701470 6.265915 6.025661 2.817794 8.226741 7.850618 0.000000 5.571413 11.077314 8.417731 7.647287 15.078474 13.354060 9.580197 13.884591 8.254596 7.297239 4.722223 3.450701 7.919013 11.895801 2.177172 3.919838 13.184927 11.429836 1.095779 3.440506 13.962405 2.179757 12.304018 13.553378 8.474504 7.798678 7.316798 4.820190 5.569578 9.692067 2.506541 5.016554 10.490174 0.000000 5.638037 9.589610 6.166516 5.749714 13.566715 11.535360 8.517430 12.399886 7.221022 7.038263 4.714975 3.450571 6.156606 10.944991 3.919434 2.176792 12.135748 11.000651 3.440196 1.095847 13.240221 2.179869 12.193636 13.267184 7.459459 7.965603 7.080630 5.544569 4.777038 8.570256 5.016315 2.510761 10.201865 4.347131 0.000000 9.439989 5.028938 8.251812 9.229247 2.391830 3.934934 6.227640 2.637741 7.169059 7.998600 10.888405 12.102756 8.269488 3.454450 13.024546 12.495617 2.161046 3.922018 14.208419 13.725586 1.093463 14.538242 3.446216 2.192200 6.737637 7.480963 8.558876 11.136443 10.624881 6.833296 12.909418 11.942921 5.016501 14.962525 14.140843 0.000000 6.361054 11.270108 8.067081 7.549660 15.245377 13.354144 9.999575 14.072406 8.625492 8.062197 5.448866 3.940714 7.884169 12.384409 3.442829 3.442874 13.617537 12.198102 2.181248 2.181807 14.571209 1.095805 13.240086 14.395930 8.807394 8.795810 8.120256 5.956214 5.948014 10.102214 4.348337 4.350907 11.330429 2.512720 2.512712 15.514382 0.000000 6.898293 5.008968 7.602632 7.748357 6.080670 6.078049 4.777591 5.355590 5.493144 5.447677 8.243417 9.579275 6.988141 3.439537 10.217658 10.396828 3.892421 2.165358 11.526015 11.685812 3.429678 12.207548 1.095437 2.183066 5.355423 4.530821 5.868582 8.129975 8.253879 5.283152 9.808575 10.134900 2.522106 12.111890 12.382547 4.358997 13.244457 0.000000 8.933745 5.803574 8.851054 9.442997 4.824688 5.764065 6.315467 4.634936 7.163109 7.511854 10.406080 11.688792 8.547152 3.953072 12.406478 12.353497 3.431230 3.448780 13.659765 13.612405 2.169191 14.226250 2.187742 1.094167 6.815041 6.711308 8.030400 10.430772 10.333445 6.895655 12.084325 11.985479 4.368653 14.283392 14.204587 2.537363 15.233429 2.520424 0.000000 4.550372 4.352209 0.996574 2.418333 8.066490 5.917906 4.085397 6.933881 3.300405 4.407672 4.896973 5.339056 1.970512 6.007302 6.681717 4.776455 6.988320 6.607782 7.415287 5.756700 8.288911 7.019271 7.955591 8.715590 3.429911 5.328641 4.733240 5.861723 4.224546 4.320961 7.308593 3.824052 6.165736 8.471237 5.740976 9.060869 7.848144 8.550520 9.773844 0.000000 0.5584193 0.0695581 0.0644291 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= 265 265 265 265 265 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 17020 NPrTT= 85628 LenC2= 12809 LenP2D= 38323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.22D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 264 264 264 264 264 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1823.62245595079 -1823.06533948653 0.557116464252 -1820.85141031583 2.213929170706 -1823.92157501718 -3.070164701357 -1824.07523698018 -0.153661963001 -1824.00067680121 0.074560178976 -1824.15300691781 -0.152330116603 -1824.19797089334 -0.044963975526 -1824.19907175971 -0.001100866373 -1824.19989617769 -0.000824417975 -1824.19990668476 -0.000010507077 -1824.19990980787 -0.000003123106 -1824.20001525136 -0.000105443492 -1824.20001435785 0.000000893508 -1824.20001529099 -0.000000933138 -1824.20001552188 -0.000000230886 -1824.20001600704 -0.000000485164 -1824.20001605600 -0.000000048957 -1824.20001605661 -0.000000000612 -1824.20001605668 -0.000000000066 -1824.20001605674 -0.000000000059 -1824.20001606 21 1.819169470066e+03 -8.864925908425e+03 2.935903880219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.42926028e-01 -1.78002515e+00 4.89417039e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 8 8 8 8 7 7 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 0.015951515 -0.010864710 0.036103125 0.053560648 -0.000370514 -0.023027419 -0.006174523 0.017726268 0.025794680 0.023584975 0.005956114 -0.067519468 -0.080963127 0.061763152 0.006273803 0.025988654 0.047088614 -0.020763924 0.017124064 -0.033948919 0.012101014 -0.005585068 -0.055589018 0.017144731 -0.013000878 -0.005038333 -0.000606911 -0.019523356 -0.014551944 0.000434607 0.002115085 -0.007237421 -0.025394563 0.002769170 -0.003791850 -0.010043680 -0.023808384 -0.003786136 0.048050182 -0.008053362 0.005925658 -0.000744203 0.000026296 -0.004380548 0.001328217 -0.007236273 0.005279245 -0.004202268 -0.009852640 -0.009417045 0.006395586 0.011419637 -0.008089248 -0.000580903 0.008301420 -0.004774048 0.005364320 0.000972336 0.009825194 -0.001660605 -0.004055393 0.017856898 -0.003857805 0.008403256 0.005560371 0.002041477 -0.005358235 -0.008728498 0.003959973 -0.006899403 -0.009180250 0.004716786 0.007390578 -0.000939324 -0.014697247 0.000692220 0.002436863 -0.001928767 0.002475336 0.004522819 -0.000947198 0.001151119 -0.000250677 0.002873621 0.001448148 0.000801176 0.007072648 0.000422028 -0.001435883 -0.001591386 -0.001060523 -0.005475481 0.000626341 -0.000613050 -0.000876964 -0.000861169 0.001694533 0.002255046 -0.001668612 0.004120582 -0.002064333 0.002118626 0.000413462 0.004805868 -0.001397638 -0.000204492 0.001039827 -0.000219783 0.004689881 0.002769988 0.001041562 0.000622343 -0.002007604 0.000331956 -0.002930288 -0.000383400 0.000970005 -0.000018289 -0.002430951 -0.003029709 0.080963127 0.017467230 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1824.27230340373 -1824.27231936805 -0.000015964316 -1824.27231857561 0.000000792441 -1824.27231946064 -0.000000885027 -1824.27231949891 -0.000000038272 -1824.27231954108 -0.000000042173 -1824.27231954498 -0.000000003898 -1824.27231954509 -0.000000000107 -1824.27231954516 -0.000000000072 -1824.27231954514 0.000000000015 -1824.27231955 10 1.817228678814e+03 -8.651556428427e+03 2.830273703921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74108 1.22729 0.97844 1.00799 1.07590 0.88247 1.78741 1.81177 1.79482 0.21300 0.20918 0.21227 0.55344 0.86578 0.64306 0.32576 0.94703 0.55353 0.74122 1.22706 0.98151 1.00401 1.12335 0.86198 1.78858 1.79338 1.80756 0.21273 0.21181 0.20954 0.56776 0.63272 0.81440 0.35136 0.44042 0.80725 1.13238 0.85933 0.95770 0.88612 1.21914 1.00650 1.21643 0.45155 0.21585 0.44449 1.13253 0.85916 0.97417 0.85888 1.05245 1.28296 1.04145 0.32669 0.45821 0.27330 1.13276 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O N N 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 0.169763 0.423368 -0.389496 -0.259800 -0.205552 -0.207170 -0.704094 0.011947 -0.073679 -0.699510 -0.852771 0.501227 0.215313 -0.399548 -0.377628 -0.378617 0.458133 -0.116124 -0.219755 -0.216704 -0.337967 -0.236488 -0.242201 -0.201218 0.289796 0.277257 0.263523 0.269862 0.310839 0.322286 0.236136 0.238522 0.297419 0.226957 0.226039 0.287512 0.229573 0.239504 0.243355 0.379991 0.00000 6.97776874e-01 -1.76295358e+00 -1.87062897e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7736 -4.4810 -0.0475 4.8194 -155.6178 -148.1944 -158.3997 29.4234 -4.0553 -1.9460 -1.5471 5.8762 -4.3291 29.4234 -4.0553 -1.9460 160.5882 -17.5309 33.9703 77.0453 -139.1488 97.6696 -27.8340 -1.5790 11.8289 2.1674 -17687.6093 -1826.7535 -768.6189 1599.2658 97.5472 865.2072 178.6657 -53.2100 256.3714 -3419.5912 -3237.2052 -439.8695 -85.1820 -89.6708 186.0091 0 -1824.2723195 3.417E-9 9.04E-6 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AuxInfo=1/0/N:22,19,20,24,23,15,16,21,18,11,10,12,9,17,14,13,7,8,3,4,5,6,1,2/E:(2,3)(6,7)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:40SSOO1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s5s6;s7;s1s9;s1;s11;s3s4s9;s2;s12;s12;s8s14;s14;s15;s16;s17;s19s20;s18;s21s23;s9;s10;s10;s11;s11;s7;s15;s16;s18;s19;s20;s21;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000290754 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H16N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.31219999999973 0 1 AuxInfo=1/0/N:22,19,20,24,23,15,16,21,18,11,10,12,9,17,14,13,7,8,3,4,5,6,1,2/E:(2,3)(6,7)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:40SSOO1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s5s6;s7;s1s9;s1;s11;s3s4s9;s2;s12;s12;s8s14;s14;s15;s16;s17;s19s20;s18;s21s23;s9;s10;s10;s11;s11;s7;s15;s16;s18;s19;s20;s21;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17798.inp" -scrdir="/scratch/" chk=000290754-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 000290754 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 32 32 16 16 16 16 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000319 0.000067 0.082107 0.027252 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.079315e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2179.7816407576 288 664 288 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.31219999999973 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3.886338 2.925438 0.000000 2.820015 7.826725 5.253642 4.206375 12.027091 10.164944 6.327572 10.787397 5.059802 4.271762 1.508169 0.000000 3.164636 3.479686 1.390265 1.255872 7.744505 5.705005 2.487025 6.494294 1.539020 2.525809 3.641235 4.570373 0.000000 6.326506 1.850540 5.165329 5.817146 3.671121 2.773231 2.773946 2.504279 3.820853 4.740114 7.579741 8.837544 4.926866 0.000000 3.587558 9.006657 6.547317 5.586439 13.117969 11.356344 7.456508 11.894326 6.181381 5.198825 2.546603 1.419169 5.881575 9.857552 0.000000 3.643580 7.988181 4.938543 4.112980 12.152506 10.172531 6.691224 10.931228 5.403717 4.992894 2.539447 1.419555 4.542625 9.215759 2.443984 0.000000 7.625224 2.868384 6.191181 7.092503 2.382772 2.361246 4.153164 1.463539 5.145490 6.121307 8.953763 10.169407 6.160746 1.423345 11.184226 10.493371 0.000000 5.909295 2.843827 5.697648 6.012900 4.811571 4.186182 2.884437 3.779268 3.819485 4.278618 7.200388 8.530122 5.190945 1.415244 9.411306 9.117631 2.428862 0.000000 4.795038 10.157163 7.401277 6.616494 14.213251 12.423006 8.692857 13.008554 7.360346 6.500532 3.845192 2.460312 6.918434 11.073605 1.412731 2.824063 12.367649 10.690886 0.000000 4.837746 9.265438 6.024154 5.428223 13.327333 11.350523 8.045422 12.134073 6.720196 6.336996 3.839756 2.459866 5.821920 10.506314 2.823597 1.412043 11.746673 10.433495 2.446490 0.000000 8.428057 4.197123 7.443967 8.290713 2.768208 3.636499 5.231015 2.467373 6.182318 6.946649 9.850913 11.092916 7.350139 2.483324 12.004445 11.533207 1.417781 2.829423 13.212585 12.786314 0.000000 5.319755 10.276407 7.178620 6.553662 14.313644 12.423608 8.955308 13.122195 7.596475 6.991197 4.353063 2.844909 6.896541 11.371644 2.449373 2.449566 12.629268 11.159020 1.414336 1.414895 13.578062 0.000000 6.896515 4.161379 7.022979 7.370303 5.008796 5.006567 4.271150 4.260162 5.111317 5.372862 8.271738 9.595917 6.540628 2.454241 10.356817 10.281426 2.797013 1.407547 11.642967 11.576464 2.436888 12.207742 0.000000 8.107339 4.709444 7.805751 8.411964 4.170766 4.795873 5.279047 3.757039 6.168483 6.629261 9.547632 10.834028 7.513406 2.858926 11.626492 11.437447 2.435834 2.458122 12.878382 12.708538 1.402746 13.383583 1.419370 0.000000 3.046243 2.878680 2.442556 3.324574 6.609038 4.982444 2.107552 5.411444 1.101552 2.184819 4.479022 5.483592 2.157206 3.632211 6.518597 5.776865 4.813644 3.715359 7.615085 6.990896 5.802105 7.825276 4.910207 5.842704 0.000000 2.473020 4.300840 4.478266 4.040300 8.010496 6.667339 2.726075 6.814875 2.177322 1.100747 3.728380 5.052607 3.482835 4.440717 5.784320 5.909451 5.780539 3.695228 7.106869 7.209466 6.411293 7.734858 4.597898 5.912115 2.503294 0.000000 2.468705 4.533300 4.121504 2.788456 8.760179 7.082163 2.722927 7.490538 2.191086 1.103482 2.714690 4.200408 2.798407 5.226143 5.159112 4.970261 6.646016 4.741519 6.511671 6.362466 7.491286 7.027820 5.846969 7.149939 3.103287 1.799058 0.000000 2.478031 7.107278 5.531946 4.009044 11.353989 9.620383 5.364907 10.090527 4.408742 3.171757 1.102241 2.177811 4.412588 7.867395 2.725986 3.414555 9.268741 7.316161 4.113368 4.598138 10.069133 4.879985 8.288796 9.631641 5.071327 3.758763 2.738374 0.000000 2.466361 6.101630 4.059527 2.349817 10.476907 8.538895 4.527297 9.199842 3.522132 2.872875 1.101885 2.176221 2.983846 7.223537 3.438396 2.686727 8.600786 6.992303 4.613410 4.082411 9.601251 4.872561 8.173492 9.412751 4.285127 3.854506 2.464149 1.810300 0.000000 4.533783 2.392505 3.703806 2.953845 6.662744 4.860019 1.030061 5.385894 2.120018 2.787370 5.003980 6.359462 2.696513 3.429940 7.527181 6.718351 4.772296 3.501713 8.787624 8.104477 5.846920 9.044477 4.843912 5.877167 2.993835 3.175198 2.620029 5.251345 4.358974 0.000000 3.616441 9.142419 7.051422 6.015566 13.199612 11.546348 7.506944 11.980693 6.309480 5.121322 2.752828 2.178646 6.258199 9.815266 1.096881 3.437953 11.152423 9.219154 2.178516 3.920478 11.869137 3.442711 10.058412 11.368630 6.656814 5.528564 5.052919 2.530965 3.773940 7.579896 0.000000 3.712493 7.266057 4.109129 3.280673 11.439185 9.381323 6.089012 10.220035 4.875997 4.739775 2.736094 2.175956 3.787352 8.634283 3.435921 1.096732 9.885940 8.676334 3.920784 2.180799 11.005897 3.444692 9.917558 11.020574 5.300418 5.755752 4.699725 3.725585 2.455573 6.077038 4.341093 0.000000 5.021274 2.924019 5.260780 5.257474 5.771804 4.826769 2.266790 4.649898 3.105029 3.312272 6.210986 7.583404 4.537869 2.150300 8.446421 8.244140 3.411369 1.095088 9.757838 9.583389 3.924266 10.273548 2.193169 3.461100 3.214964 2.709129 3.701470 6.265916 6.025661 2.817794 8.226741 7.850618 0.000000 5.571413 11.077314 8.417730 7.647286 15.078474 13.354060 9.580196 13.884591 8.254596 7.297239 4.722223 3.450701 7.919012 11.895801 2.177171 3.919838 13.184926 11.429835 1.095779 3.440507 13.962405 2.179757 12.304018 13.553378 8.474504 7.798677 7.316798 4.820189 5.569578 9.692067 2.506540 5.016554 10.490174 0.000000 5.638037 9.589610 6.166516 5.749713 13.566715 11.535360 8.517430 12.399887 7.221021 7.038264 4.714976 3.450571 6.156605 10.944991 3.919435 2.176791 12.135748 11.000651 3.440196 1.095846 13.240222 2.179869 12.193636 13.267184 7.459459 7.965603 7.080629 5.544568 4.777038 8.570256 5.016315 2.510761 10.201865 4.347131 0.000000 9.439989 5.028938 8.251813 9.229248 2.391830 3.934935 6.227641 2.637741 7.169060 7.998600 10.888405 12.102756 8.269489 3.454450 13.024547 12.495618 2.161046 3.922019 14.208420 13.725587 1.093463 14.538243 3.446216 2.192200 6.737637 7.480963 8.558876 11.136443 10.624881 6.833296 12.909418 11.942921 5.016501 14.962525 14.140843 0.000000 6.361054 11.270107 8.067081 7.549660 15.245377 13.354143 9.999574 14.072406 8.625491 8.062197 5.448866 3.940713 7.884168 12.384409 3.442828 3.442873 13.617536 12.198101 2.181247 2.181806 14.571209 1.095805 13.240086 14.395930 8.807394 8.795809 8.120255 5.956213 5.948014 10.102213 4.348337 4.350907 11.330429 2.512721 2.512711 15.514382 0.000000 6.898294 5.008968 7.602632 7.748358 6.080669 6.078049 4.777591 5.355590 5.493144 5.447677 8.243417 9.579276 6.988141 3.439536 10.217659 10.396829 3.892421 2.165357 11.526015 11.685813 3.429677 12.207549 1.095436 2.183065 5.355423 4.530822 5.868583 8.129976 8.253879 5.283152 9.808576 10.134900 2.522106 12.111890 12.382548 4.358997 13.244457 0.000000 8.933745 5.803575 8.851054 9.442998 4.824687 5.764065 6.315468 4.634936 7.163109 7.511854 10.406080 11.688793 8.547153 3.953071 12.406479 12.353497 3.431230 3.448781 13.659766 13.612406 2.169190 14.226250 2.187742 1.094167 6.815041 6.711309 8.030400 10.430773 10.333445 6.895656 12.084326 11.985479 4.368654 14.283392 14.204587 2.537363 15.233429 2.520424 0.000000 4.550372 4.352208 0.996574 2.418333 8.066490 5.917905 4.085396 6.933882 3.300405 4.407672 4.896973 5.339056 1.970512 6.007302 6.681718 4.776455 6.988320 6.607781 7.415288 5.756700 8.288912 7.019271 7.955591 8.715590 3.429911 5.328641 4.733240 5.861723 4.224546 4.320961 7.308594 3.824052 6.165736 8.471237 5.740976 9.060870 7.848144 8.550520 9.773844 0.000000 C16H16N2O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.31219999999973 AuxInfo=1/0/N:22,19,20,24,23,15,16,21,18,11,10,12,9,17,14,13,7,8,3,4,5,6,1,2/E:(2,3)(6,7)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:40SSOO1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s5s6;s7;s1s9;s1;s11;s3s4s9;s2;s12;s12;s8s14;s14;s15;s16;s17;s19s20;s18;s21s23;s9;s10;s10;s11;s11;s7;s15;s16;s18;s19;s20;s21;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5584193 0.0695581 0.0644291 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= 17020 NPrTT= 85628 LenC2= 12809 LenP2D= 38323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.22D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 264 264 264 264 264 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1823.68804464250 -1823.13558510049 0.552459542007 -1816.66718500315 6.468400097340 -1823.84198761275 -7.174802609591 -1824.15438061315 -0.312393000406 -1824.20658698019 -0.052206367035 -1824.24495095620 -0.038363976018 -1824.25812847995 -0.013177523750 -1824.26993480739 -0.011806327434 -1824.27200450590 -0.002069698514 -1824.27212052496 -0.000116019055 -1824.27213494379 -0.000014418833 -1824.27213928237 -0.000004338578 -1824.27224867099 -0.000109388624 -1824.27224707800 0.000001592990 -1824.27224870246 -0.000001624456 -1824.27224804258 0.000000659876 -1824.27224940096 -0.000001358381 -1824.27224953981 -0.000000138851 -1824.27224954074 -0.000000000924 -1824.27224954102 -0.000000000287 -1824.27224954098 0.000000000038 -1824.27224954101 -0.000000000028 -1824.27224954 23 1.817229221738e+03 -8.651557854904e+03 2.830274742868e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306566. IVT= 271390 IEndB= 271390 NGot= 939524096 MDV= 73286171 LenX= 73286171 LenY= 73202786 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= 41616 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878047296. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 9.48D+02 1.40D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 9.23D+02 8.85D+00. 120 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 2.82D+00 1.46D-01. 120 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 2.38D-03 4.93D-03. 104 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 5.74D-07 6.41D-05. 22 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 4.90D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 7.83D-15 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 609 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.879 -10.886 248.304 14.945 5.953 137.808 687.887 -12.689 544.664 75.467 11.591 281.381 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3970.600S 2018-04-12T01:27:38.000+02:00 -88.14481 -88.08341 -18.82705 -18.80806 -18.80377 -18.78330 -14.21324 -14.03984 -10.05224 -9.98589 -9.97609 -9.97502 -9.94350 -9.94273 -9.94239 -9.93717 -9.93456 -9.93018 -9.92241 -9.91019 -9.90994 -9.90969 -9.90949 -9.90884 -7.74231 -7.68371 -5.76649 -5.76089 -5.75106 -5.70725 -5.70250 -5.69257 -1.11186 -1.03322 -0.95721 -0.95259 -0.86130 -0.82620 -0.78340 -0.75282 -0.74997 -0.72910 -0.70746 -0.67743 -0.67584 -0.65705 -0.63323 -0.62616 -0.58177 -0.57161 -0.54972 -0.54815 -0.54209 -0.52348 -0.50261 -0.49285 -0.47248 -0.46374 -0.46262 -0.45600 -0.44884 -0.43798 -0.43125 -0.42403 -0.42087 -0.41374 -0.41282 -0.40373 -0.38416 -0.37890 -0.37681 -0.37001 -0.36386 -0.36196 -0.35651 -0.35425 -0.34931 -0.33985 -0.33135 -0.32001 -0.30563 -0.30237 -0.29169 -0.28952 -0.28183 -0.27034 -0.26710 -0.26362 -0.25590 -0.24509 -0.22977 -0.22558 -0.22253 -0.21943 -0.19691 -0.14108 -0.07382 -0.06663 -0.05524 -0.05327 -0.04541 -0.04033 -0.00944 0.00241 0.02657 0.02892 0.06694 0.07092 0.07266 0.08196 0.09277 0.09549 0.10294 0.10712 0.11210 0.11846 0.12627 0.12683 0.13058 0.13513 0.14028 0.14514 0.14970 0.16056 0.16341 0.17082 0.17193 0.17569 0.18765 0.19520 0.20712 0.21094 0.21638 0.22607 0.22835 0.23521 0.24443 0.24889 0.25082 0.25682 0.26668 0.28420 0.28988 0.29253 0.30096 0.30445 0.30671 0.31419 0.32214 0.32593 0.32860 0.33286 0.33672 0.34536 0.34759 0.35032 0.35564 0.35817 0.35893 0.36597 0.37159 0.37313 0.37617 0.37951 0.38279 0.39048 0.39672 0.40222 0.40974 0.41490 0.42354 0.43087 0.43791 0.44541 0.45338 0.45947 0.46100 0.47161 0.47709 0.48787 0.49219 0.49919 0.50428 0.51431 0.52329 0.53493 0.54991 0.56586 0.57071 0.58105 0.58673 0.58948 0.60601 0.61060 0.61432 0.61733 0.61937 0.63193 0.64749 0.65808 0.67172 0.67703 0.68343 0.69377 0.69660 0.70974 0.71929 0.72708 0.73940 0.74632 0.75180 0.77093 0.79817 0.81219 0.81413 0.83193 0.85212 0.85825 0.88137 0.90877 0.90986 0.91954 0.92391 0.94640 0.95105 0.95994 0.96371 0.98113 0.98553 0.99419 1.00820 1.03198 1.03468 1.05212 1.09233 1.10105 1.10917 1.13407 1.15267 1.15585 1.18703 1.21548 1.22713 1.23073 1.25819 1.28752 1.31093 1.33808 1.36996 1.41157 1.46039 1.47924 1.54553 1.62866 1.71451 1.74588 5.09017 5.13609 5.15493 5.17593 5.23833 5.26896 7.40905 7.45593 22.23808 22.30683 22.36601 22.51692 22.52199 22.53979 22.54618 22.54935 22.60185 22.62212 22.63455 22.64474 22.66675 22.66976 22.74703 22.77270 31.34456 31.43675 41.43962 41.44513 41.53420 41.54938 191.64474 191.70910 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S S O O O O N N 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 0.169746 0.423501 -0.389503 -0.259801 -0.205577 -0.207184 -0.704032 0.011929 -0.073595 -0.699430 -0.852780 0.501198 0.215241 -0.399611 -0.377593 -0.378613 0.458155 -0.116160 -0.219715 -0.216715 -0.338014 -0.236493 -0.242157 -0.201223 0.289769 0.277248 0.263498 0.269853 0.310825 0.322229 0.236140 0.238542 0.297419 0.226932 0.226052 0.287522 0.229569 0.239478 0.243351 0.379998 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S S O O O O N N C C C C C C C C C C C C C C C C 0.169746 0.423501 -0.009505 -0.259801 -0.205577 -0.207184 -0.381803 0.011929 0.216175 -0.158684 -0.272102 0.501198 0.215241 -0.399611 -0.141453 -0.140072 0.458155 0.181258 0.007217 0.009337 -0.050492 -0.006923 -0.002679 0.042129 0.00000 8.36618045e-01 1.59931051e+00 5.81466803e-01 3.98879016e+02 -1.08862387e+01 2.48304429e+02 1.49452420e+01 5.95269804e+00 1.37807999e+02 -8.3711 -4.8755 -0.0015 -0.0008 0.0017 4.4440 9.1480 10.8365 19.0444 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9249 10.5264 18.8745 22.4551 28.0654 35.5041 47.5935 91.4423 94.4982 102.2876 116.8348 127.4328 140.5547 161.5882 195.5006 217.1081 233.3772 245.6131 277.9897 303.4820 330.5337 339.6939 349.6924 369.1922 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