Gaussian 09 GINC-KIMIK2133 CBGUSER 000065876 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 322.2947999999998 0 1 AuxInfo=1/0/N:21,22,19,18,17,16,9,10,11,13,20,15,14,12,8,7,6,4,5,3,1,2/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:41SSOO1OO1NCCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s1s9;s3s8;s4s7;s2s12;s3;s5s14;s14;s15;s16;s17s18;s2s6;s20;s5;s8;s9;s9;s10;s10;s11;s11;s13;s13;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-557.inp" -scrdir="/scratch/" chk=000065876.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000065876 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 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 8 10 13 20 11 14 12 15 22 20 8 9 12 11 23 10 24 25 26 27 28 29 13 30 31 15 16 17 18 32 19 33 19 34 35 21 36 37 38 39 40 41 1.8197 1.8021 1.7984 1.7648 1.4157 1.3732 1.2326 1.3621 1.4263 1.2249 1.4645 1.4658 1.3925 1.5262 1.0951 1.5183 1.0974 1.0925 1.0915 1.0934 1.097 1.0973 1.5085 1.0919 1.0956 1.3895 1.3896 1.3948 1.3949 1.0862 1.3949 1.0867 1.3947 1.086 1.0862 1.5025 1.0941 1.0935 1.0935 1.0933 1.0942 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 13 11 15 8 8 9 1 1 1 7 7 11 7 7 7 10 10 24 1 1 1 9 9 26 3 3 3 8 8 28 4 4 7 2 2 2 12 12 30 3 3 15 5 5 14 14 14 18 15 15 19 16 16 19 17 17 18 2 2 6 20 20 20 36 36 37 5 5 5 39 39 40 1 2 3 5 7 7 7 8 8 8 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 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 10 20 14 22 9 12 12 7 11 23 11 23 23 10 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 7 13 13 12 30 31 30 31 31 15 16 16 14 17 17 18 32 32 19 33 33 19 34 34 18 35 35 6 21 21 36 37 38 37 38 38 39 40 41 40 41 41 92.8415 100.712 117.0124 117.0366 114.2566 120.7121 124.5101 106.2227 109.4842 110.1483 111.8187 109.01 110.0863 109.7579 107.2196 111.2383 110.2963 110.5562 107.6982 103.4656 109.582 111.6356 111.9354 111.8696 108.3229 108.5379 109.2213 110.8363 110.4262 110.1006 107.7171 124.1521 119.9443 115.9031 107.6854 111.8738 109.6389 112.4609 108.0205 107.0821 120.167 119.0581 120.7749 120.9299 119.4644 119.6057 119.6142 121.1232 119.2606 120.0048 120.3918 119.6034 119.9948 120.0101 119.995 120.0056 119.999 119.9954 122.9999 113.9571 123.043 109.2815 110.2298 110.231 108.3932 108.3875 110.2685 108.3638 109.7833 111.3658 108.6735 108.8455 109.7511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 8 20 20 20 13 13 14 14 14 11 11 22 22 15 15 15 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 1 1 1 7 7 7 23 23 23 7 7 7 24 24 24 25 25 25 4 4 4 7 7 7 3 3 16 16 3 3 15 15 5 5 14 14 14 14 32 32 15 15 33 33 16 16 34 34 2 2 2 6 6 6 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 20 20 20 20 20 20 8 8 8 10 10 10 13 13 13 20 20 11 11 11 14 14 15 15 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 7 11 23 9 26 27 12 30 31 6 21 8 28 29 15 16 14 17 39 40 41 1 11 23 1 11 23 10 24 25 10 24 25 4 13 4 13 3 28 29 3 28 29 3 28 29 1 26 27 1 26 27 1 26 27 2 30 31 2 30 31 5 17 5 17 18 32 18 32 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 35 36 37 38 36 37 38 23.7787 -97.1212 141.6901 -33.6048 85.9252 -154.0709 179.9994 55.9349 -62.7075 -0.056 -179.9993 150.0955 -89.4572 29.067 -120.0259 60.0006 -90.0072 90.0552 166.858 -74.5926 47.1665 -6.2207 113.1638 -124.8845 165.8617 -74.7538 47.1979 -19.3281 100.4863 -142.0032 168.9351 -71.2505 46.26 8.7623 -171.5028 179.9958 -0.2693 56.9702 -62.7269 178.4513 -60.4721 179.8307 61.0089 178.1964 58.4992 -60.3226 35.1978 -82.7037 155.5048 -82.7209 159.3775 37.586 158.2759 40.3743 -81.4172 89.452 -146.8396 -28.8871 -90.2948 33.4136 151.3661 0.0744 -179.9882 -179.9526 -0.0152 179.9908 0.5112 0.0175 -179.4621 179.9437 0.002 0.0053 -179.9364 -0.01 -179.8919 179.4794 -0.4026 0.002 179.9799 179.9442 -0.0779 0.0003 -179.9776 179.8823 -0.0956 179.8398 -61.1356 60.8215 -0.1035 118.9211 -119.1218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 246 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 41 41 41 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= 15931 NPrTT= 79123 LenC2= 13936 LenP2D= 42631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.00D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00090 0.00268 0.00360 0.00524 0.00826 0.01058 0.01205 0.01352 0.01600 0.01811 0.02085 0.02156 0.02158 0.02159 0.02171 0.02184 0.02194 0.02227 0.02509 0.02850 0.03579 0.03754 0.03889 0.04133 0.04801 0.05164 0.05516 0.05716 0.05924 0.06021 0.06465 0.06675 0.07090 0.07183 0.07506 0.08131 0.08773 0.09295 0.10147 0.10819 0.11000 0.11255 0.11553 0.11649 0.13926 0.14123 0.15491 0.15632 0.15789 0.15963 0.15989 0.16005 0.16043 0.16057 0.16194 0.16285 0.16452 0.18505 0.19705 0.20580 0.21877 0.22084 0.22199 0.23456 0.23736 0.23997 0.24641 0.24902 0.25026 0.25101 0.25324 0.25889 0.26428 0.28352 0.29123 0.29962 0.30842 0.31393 0.32398 0.33084 0.33897 0.33989 0.34058 0.34149 0.34165 0.34251 0.34307 0.34338 0.34371 0.34413 0.34433 0.34440 0.34592 0.34657 0.35147 0.35203 0.35244 0.35276 0.35367 0.35999 0.37145 0.38348 0.40259 0.42097 0.42811 0.43887 0.44881 0.46226 0.46709 0.48600 0.49096 0.50093 0.51559 0.52424 0.88187 0.91390 RFO step: Lambda=-2.23051360D-08. 1 2 0.00114275 0.00000097 0.00000068 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 3.57479 3.58591 3.58953 3.52646 2.76974 2.65276 2.41053 2.67212 2.79917 2.36466 2.80749 2.81161 2.61680 2.89864 2.08587 2.90324 2.09159 2.08469 2.07521 2.07917 2.09496 2.09204 2.88390 2.08850 2.07614 2.69895 2.67362 2.66132 2.67339 2.06733 2.67422 2.06907 2.66676 2.06983 2.06890 2.86250 2.08576 2.08982 2.08119 2.08101 2.09256 2.08851 1.54816 1.74088 2.06003 1.99886 2.04160 2.05010 2.18554 1.83418 1.99579 1.88371 1.96268 1.90617 1.87882 1.87755 1.91685 1.92764 1.92886 1.92146 1.89176 1.83130 1.88987 1.88916 1.94788 1.95491 1.94510 1.89594 1.91575 1.93850 1.92070 1.88520 1.90753 2.12028 2.10653 2.05635 1.94226 1.83851 1.86256 2.00046 1.88237 1.93338 2.01781 2.17659 2.08866 2.11992 2.07280 2.08944 2.09307 2.10692 2.08310 2.10475 2.05714 2.12129 2.10308 2.08153 2.09857 2.08652 2.09458 2.10203 2.14493 1.95914 2.17901 1.90981 1.89987 1.96239 1.87599 1.91514 1.89856 1.83905 1.92326 1.94104 1.91432 1.92566 1.91911 0.52857 -1.63207 2.56111 -0.66489 1.41729 -2.75489 2.19694 0.01913 -2.03688 -0.05206 3.07473 2.98939 -1.19300 0.91840 3.08270 -0.07617 -1.20998 1.98028 3.13992 -1.07946 1.05332 -0.26867 1.91290 -2.28575 2.76215 -1.33947 0.74507 -0.23101 1.86915 -2.32848 3.03094 -1.15207 0.93348 0.03176 -3.11649 3.05245 -0.09580 0.88313 -1.21460 2.98741 -1.20692 2.97854 0.89735 2.97587 0.87814 -1.20304 0.61540 -1.42747 2.66098 -1.47716 2.76315 0.56842 2.71677 0.67389 -1.52084 1.67933 -2.52009 -0.35797 -1.45566 0.62810 2.79022 -0.01003 3.08244 -3.13527 -0.04281 -3.08861 0.03847 0.03505 -3.12105 3.11205 -0.02915 0.01825 -3.12295 -0.00267 3.13387 -3.12995 0.00659 0.01410 -3.13907 -3.12790 0.00211 -0.02202 3.13119 3.12467 -0.00530 2.34459 -1.89307 0.21180 -0.81215 1.23337 -2.94494 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00002 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 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00006 0.00012 -0.00008 -0.00003 0.00005 0.00003 0.00002 -0.00001 0.00002 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00007 -0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00010 0.00000 -0.00009 0.00003 -0.00004 -0.00003 0.00004 -0.00001 -0.00001 -0.00002 0.00008 -0.00002 -0.00003 -0.00007 0.00002 -0.00001 0.00000 0.00007 -0.00001 -0.00010 -0.00008 0.00003 0.00005 0.00004 0.00005 0.00005 -0.00003 -0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00010 -0.00002 0.00003 -0.00003 -0.00003 -0.00006 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00008 -0.00008 -0.00007 0.00002 0.00016 -0.00022 -0.00016 0.00025 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00008 -0.00001 0.00005 -0.00034 -0.00038 -0.00036 -0.00035 -0.00037 -0.00030 0.00019 0.00047 0.00071 0.00070 0.00069 -0.00026 -0.00028 0.00014 0.00015 0.00027 0.00026 0.00028 0.00021 0.00024 0.00024 -0.00005 -0.00002 -0.00002 -0.00049 -0.00052 -0.00052 -0.00020 -0.00023 -0.00023 0.00039 0.00050 0.00009 0.00021 -0.00031 -0.00030 -0.00032 -0.00036 -0.00034 -0.00036 -0.00036 -0.00035 -0.00037 0.00051 0.00064 0.00051 0.00053 0.00066 0.00053 0.00050 0.00063 0.00050 -0.00018 -0.00014 -0.00026 -0.00029 -0.00025 -0.00037 0.00009 0.00009 0.00011 0.00010 -0.00007 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0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00005 -0.00002 -0.00003 -0.00002 0.00009 -0.00007 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00027 -0.00008 -0.00010 -0.00048 -0.00059 -0.00048 0.00019 0.00007 0.00005 -0.00030 -0.00077 0.00006 0.00000 0.00002 0.00005 0.00003 0.00007 0.00014 0.00069 0.00069 0.00065 0.00105 0.00084 0.00097 0.00104 0.00083 0.00096 -0.00146 -0.00170 -0.00163 -0.00145 -0.00169 -0.00162 -0.00022 -0.00038 -0.00024 -0.00040 -0.00009 -0.00008 -0.00012 0.00003 0.00004 0.00000 -0.00013 -0.00011 -0.00015 0.00111 0.00131 0.00113 0.00132 0.00151 0.00133 0.00129 0.00149 0.00131 -0.00047 -0.00040 -0.00026 -0.00031 -0.00025 -0.00011 0.00006 -0.00001 0.00007 0.00000 -0.00002 -0.00004 -0.00003 -0.00005 -0.00006 -0.00004 0.00000 0.00003 0.00006 -0.00001 0.00008 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00006 -0.00004 0.00002 0.00003 0.00344 0.00351 0.00351 0.00296 0.00303 0.00303 0.00010 0.00018 -0.00005 -0.00015 0.00001 -0.00002 0.00000 0.00000 0.00004 0.00003 0.00012 0.00003 -0.00002 -0.00003 0.00000 -0.00018 0.00003 -0.00006 0.00003 -0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00006 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00015 0.00017 0.00002 0.00004 -0.00013 0.00000 0.00010 0.00004 -0.00016 -0.00002 -0.00002 0.00011 0.00005 -0.00019 -0.00003 0.00013 -0.00012 0.00020 0.00000 -0.00032 -0.00016 0.00012 0.00008 0.00011 0.00012 -0.00004 0.00002 -0.00005 -0.00004 0.00009 0.00003 -0.00002 -0.00005 0.00007 -0.00004 0.00005 -0.00007 0.00011 -0.00003 -0.00002 -0.00005 0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00004 0.00006 -0.00011 -0.00010 0.00012 0.00009 -0.00020 -0.00016 0.00024 -0.00002 0.00002 -0.00002 -0.00001 0.00004 -0.00001 -0.00019 -0.00010 -0.00005 -0.00082 -0.00097 -0.00084 -0.00016 -0.00029 -0.00026 -0.00011 -0.00030 0.00077 0.00070 0.00071 -0.00022 -0.00024 0.00021 0.00029 0.00096 0.00095 0.00094 0.00126 0.00108 0.00121 0.00099 0.00081 0.00093 -0.00195 -0.00222 -0.00216 -0.00165 -0.00192 -0.00185 0.00016 0.00012 -0.00015 -0.00019 -0.00040 -0.00037 -0.00044 -0.00033 -0.00030 -0.00036 -0.00049 -0.00046 -0.00052 0.00163 0.00196 0.00164 0.00184 0.00217 0.00186 0.00179 0.00212 0.00180 -0.00065 -0.00054 -0.00052 -0.00061 -0.00050 -0.00048 0.00015 0.00008 0.00018 0.00010 -0.00009 -0.00013 -0.00012 -0.00016 -0.00012 -0.00008 -0.00004 0.00000 0.00008 -0.00001 0.00012 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00002 -0.00001 0.00007 0.00007 -0.00071 -0.00094 -0.00050 -0.00090 -0.00113 -0.00069 3.57489 3.58610 3.58948 3.52631 2.76975 2.65274 2.41054 2.67212 2.79922 2.36469 2.80761 2.81165 2.61678 2.89861 2.08587 2.90306 2.09162 2.08463 2.07525 2.07914 2.09495 2.09202 2.88390 2.08848 2.07615 2.69892 2.67365 2.66132 2.67337 2.06732 2.67422 2.06906 2.66676 2.06983 2.06890 2.86244 2.08582 2.08979 2.08117 2.08100 2.09254 2.08850 1.54802 1.74105 2.06005 1.99890 2.04147 2.05009 2.18564 1.83422 1.99563 1.88369 1.96266 1.90628 1.87887 1.87736 1.91682 1.92777 1.92874 1.92166 1.89176 1.83099 1.88971 1.88928 1.94796 1.95502 1.94523 1.89590 1.91576 1.93845 1.92066 1.88529 1.90755 2.12026 2.10648 2.05642 1.94221 1.83855 1.86249 2.00057 1.88234 1.93336 2.01776 2.17662 2.08868 2.11993 2.07280 2.08943 2.09306 2.10694 2.08310 2.10475 2.05715 2.12128 2.10308 2.08154 2.09856 2.08653 2.09457 2.10203 2.14497 1.95920 2.17890 1.90972 1.89999 1.96248 1.87579 1.91498 1.89879 1.83903 1.92327 1.94102 1.91431 1.92569 1.91910 0.52838 -1.63217 2.56106 -0.66571 1.41632 -2.75573 2.19679 0.01884 -2.03714 -0.05217 3.07443 2.99016 -1.19230 0.91911 3.08248 -0.07642 -1.20977 1.98056 3.14087 -1.07851 1.05426 -0.26741 1.91398 -2.28454 2.76314 -1.33866 0.74600 -0.23297 1.86693 -2.33064 3.02930 -1.15399 0.93163 0.03192 -3.11637 3.05230 -0.09599 0.88273 -1.21497 2.98697 -1.20725 2.97824 0.89699 2.97538 0.87768 -1.20356 0.61703 -1.42552 2.66262 -1.47531 2.76532 0.57028 2.71856 0.67601 -1.51904 1.67869 -2.52063 -0.35849 -1.45626 0.62760 2.78975 -0.00988 3.08252 -3.13510 -0.04270 -3.08870 0.03834 0.03493 -3.12122 3.11193 -0.02923 0.01821 -3.12295 -0.00259 3.13386 -3.12983 0.00662 0.01410 -3.13907 -3.12794 0.00207 -0.02204 3.13118 3.12474 -0.00522 2.34388 -1.89400 0.21130 -0.81305 1.23225 -2.94563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.005612 0.001143 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.675004e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 8 10 13 20 11 14 12 15 22 20 8 9 12 11 23 10 24 25 26 27 28 29 13 30 31 15 16 17 18 32 19 33 19 34 35 21 36 37 38 39 40 41 1.8917 1.8976 1.8995 1.8661 1.4657 1.4038 1.2756 1.414 1.4813 1.2513 1.4857 1.4878 1.3848 1.5339 1.1038 1.5363 1.1068 1.1032 1.0982 1.1003 1.1086 1.1071 1.5261 1.1052 1.0986 1.4282 1.4148 1.4083 1.4147 1.094 1.4151 1.0949 1.4112 1.0953 1.0948 1.5148 1.1037 1.1059 1.1013 1.1012 1.1073 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 13 11 15 8 8 9 1 1 1 7 7 11 7 7 7 10 10 24 1 1 1 9 9 26 3 3 3 8 8 28 4 4 7 2 2 2 12 12 30 3 3 15 5 5 14 14 14 18 15 15 19 16 16 19 17 17 18 2 2 6 20 20 20 36 36 37 5 5 5 39 39 40 1 2 3 5 7 7 7 8 8 8 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 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 10 20 14 22 9 12 12 7 11 23 11 23 23 10 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 7 13 13 12 30 31 30 31 31 15 16 16 14 17 17 18 32 32 19 33 33 19 34 34 18 35 35 6 21 21 36 37 38 37 38 38 39 40 41 40 41 41 88.7032 99.745 118.031 114.526 116.9752 117.462 125.2222 105.0906 114.3501 107.9287 112.4532 109.2154 107.6485 107.5756 109.8272 110.4454 110.5153 110.0916 108.39 104.9259 108.2817 108.2407 111.605 112.0081 111.4461 108.6294 109.7643 111.068 110.0478 108.0142 109.2932 121.4832 120.6953 117.8203 111.283 105.3386 106.7168 114.6179 107.8521 110.7743 115.6121 124.7093 119.6713 121.4627 118.7625 119.7164 119.9244 120.7177 119.3528 120.5935 117.8655 121.5411 120.4977 119.2626 120.239 119.5486 120.0104 120.4376 122.8955 112.2505 124.848 109.4243 108.8548 112.4365 107.4861 109.7295 108.7792 105.37 110.1945 111.2132 109.6822 110.332 109.9568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 8 8 8 20 20 20 13 13 14 14 14 11 11 22 22 15 15 15 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 1 1 1 7 7 7 23 23 23 7 7 7 24 24 24 25 25 25 4 4 4 7 7 7 3 3 16 16 3 3 15 15 5 5 14 14 14 14 32 32 15 15 33 33 16 16 34 34 2 2 2 6 6 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 20 20 20 20 20 8 8 8 10 10 10 13 13 13 20 20 11 11 11 14 14 15 15 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 7 11 23 9 26 27 12 30 31 6 21 8 28 29 15 16 14 17 39 40 41 1 11 23 1 11 23 10 24 25 10 24 25 4 13 4 13 3 28 29 3 28 29 3 28 29 1 26 27 1 26 27 1 26 27 2 30 31 2 30 31 5 17 5 17 18 32 18 32 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 35 36 37 38 36 37 30.2846 -93.5107 146.7409 -38.0952 81.2047 -157.8438 125.8755 1.0962 -116.7045 -2.9826 176.1688 171.2794 -68.3539 52.6205 176.6256 -4.3644 -69.327 113.4615 179.9041 -61.8483 60.3509 -15.3934 109.6012 -130.9638 158.2596 -76.7458 42.6892 -13.2362 107.0945 -133.4119 173.6603 -66.009 53.4846 1.8195 -178.5619 174.8926 -5.4887 50.5997 -69.5912 171.1659 -69.1516 170.6575 51.4146 170.5048 50.3139 -68.929 35.26 -81.7883 152.4628 -84.6349 158.3169 32.568 155.6593 38.6111 -87.1378 96.2187 -144.3906 -20.5102 -83.4031 35.9876 159.868 -0.5746 176.6109 -179.638 -2.4526 -176.9644 2.2041 2.0083 -178.8233 178.3072 -1.6702 1.0458 -178.9316 -0.1531 179.5576 -179.3329 0.3777 0.8078 -179.8555 -179.2157 0.121 -1.2619 179.4042 179.0303 -0.3036 134.3354 -108.4648 12.1353 -46.5329 70.667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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6.987934 5.150397 7.363386 8.155826 2.836691 2.452457 2.453400 1.415137 1.411187 0.000000 6.465581 1.866121 5.887070 5.075088 6.496489 1.251326 4.274306 5.692865 3.783326 5.000593 6.135040 4.017349 2.879319 6.498750 6.761975 7.209517 7.631428 8.038507 8.226431 0.000000 7.617387 2.813835 6.633225 6.323311 6.728879 2.454892 5.554423 6.885761 5.018813 6.023528 7.103679 5.345938 4.281598 6.987383 7.007758 7.665132 7.654497 8.266965 8.256133 1.514769 0.000000 4.255464 7.200668 3.058911 7.135705 1.481259 7.518591 5.354300 4.879871 5.024345 3.815660 4.368564 6.534982 7.385088 3.136568 2.435672 4.431724 3.462708 5.061131 4.679407 7.364349 7.778533 0.000000 2.466258 5.327372 3.373056 2.513296 5.982628 6.275577 2.122492 1.103793 3.320604 3.580997 2.144249 2.627020 4.096549 4.577910 5.765926 4.992324 7.013128 6.402555 7.292138 6.346023 7.626195 5.862670 0.000000 3.146994 4.149396 4.547076 4.071639 5.886999 3.321666 2.134440 3.175657 1.106820 2.185685 4.426475 2.914062 3.054649 5.821700 6.374605 6.805340 7.703385 8.069270 8.465186 3.980764 5.330014 5.937178 3.702412 0.000000 3.698151 3.029811 3.737002 4.072241 4.671088 2.648052 2.139471 3.345198 1.103169 2.177548 4.036952 2.845233 2.817885 4.754638 5.125043 5.774466 6.342456 6.883231 7.129268 2.831803 3.959878 5.111578 4.193869 1.792331 0.000000 2.472674 5.032743 2.465750 5.069573 2.934364 4.974137 2.890059 2.982887 2.192868 1.098155 3.299364 4.167400 4.848002 3.531986 3.666989 4.852423 5.034306 5.953612 6.034170 5.064928 5.870667 2.864066 4.046751 3.083226 2.417317 0.000000 2.473537 5.734838 4.093717 5.680953 4.578255 4.872515 3.371682 3.628443 2.199484 1.100250 4.534048 4.654075 5.139655 5.293291 5.453624 6.568046 6.811980 7.733208 7.843547 5.396182 6.373991 4.192634 4.451259 2.406697 2.725086 1.816597 0.000000 3.171762 6.097732 2.115688 3.860012 4.700877 7.471781 3.456703 2.178922 4.481428 4.194686 1.108607 4.090295 5.547298 2.814509 4.103503 3.002557 5.170940 4.358295 5.284158 7.241329 8.206864 4.599677 2.418264 5.286028 5.072208 4.036612 5.183113 0.000000 3.836642 4.495793 2.130816 2.557250 4.783499 6.288331 2.676199 2.151441 3.918020 4.206604 1.107059 2.833816 4.158589 2.723169 4.086428 2.748462 5.081387 4.098074 5.093219 5.871991 6.805893 5.183584 2.511287 4.779442 4.237936 4.036063 5.301204 1.807095 0.000000 5.065138 2.437245 5.433722 3.310850 6.980435 2.269897 2.729358 4.175004 2.662736 4.195991 5.107202 2.226112 1.105189 6.448598 7.144739 7.095340 8.279977 8.247627 8.780155 2.624395 4.134678 7.464064 4.477989 2.426119 2.504975 4.738615 4.673486 6.101152 4.910292 0.000000 5.950649 2.452684 5.881924 2.543324 7.807556 3.683874 3.360698 4.570672 3.988147 5.472176 5.246573 2.136343 1.098646 6.730205 7.649336 7.023296 8.656942 8.123069 8.872477 3.554859 4.872979 8.404179 4.586214 3.953788 3.910733 5.906051 6.151443 6.153714 4.707124 1.813779 0.000000 5.382073 5.953197 2.781463 4.574896 4.659816 7.974416 4.760236 4.094715 5.784121 5.747307 2.594004 4.947470 6.108547 2.186269 3.456019 1.093985 3.921083 2.171507 3.438040 7.348096 7.952120 5.196377 4.468418 6.765932 5.928070 5.225022 6.810954 2.554709 2.200199 6.911346 6.621522 0.000000 7.194088 7.623629 4.545481 8.289502 2.614806 8.702509 7.201070 6.968252 7.187427 6.560901 5.858740 7.904746 8.539845 3.432637 2.150248 3.921733 1.094904 3.445546 2.196015 8.042803 7.911774 3.619299 7.911856 8.262519 6.845804 5.479483 7.178528 6.142964 6.087886 8.920200 9.428727 5.015695 0.000000 7.589559 7.420410 4.660575 6.812290 5.336741 9.566529 6.993829 6.479565 7.825461 7.700028 4.966968 7.131794 8.057733 3.437101 3.923187 2.171618 3.437991 1.095309 2.178989 8.734568 8.954516 6.124175 6.943388 8.880310 7.736642 6.945268 8.700582 4.904443 4.592380 8.882506 8.554482 2.486362 4.359656 0.000000 8.335836 8.148669 5.330773 8.396452 4.606848 9.885115 7.987551 7.631198 8.405918 8.043018 6.223977 8.371436 9.104032 3.931463 3.441871 3.446841 2.179687 2.180700 1.094815 9.036888 8.931902 5.555822 8.361811 9.512231 8.121043 7.066037 8.872829 6.322649 6.114498 9.747007 9.789303 4.342056 2.535517 2.517434 0.000000 7.606351 3.644106 6.703718 6.964979 6.398624 2.722300 5.857766 7.126428 5.084512 5.868032 7.355477 5.896300 4.964133 7.050260 6.873965 7.878334 7.517278 8.449323 8.278475 2.150530 1.103736 7.405282 7.961976 5.404885 3.993256 5.646006 6.076469 8.443333 7.205455 4.675136 5.686970 8.285743 7.641592 9.226811 8.941576 0.000000 8.541259 3.445784 7.685754 6.982808 7.831483 2.851610 6.394291 7.783479 5.873135 6.965397 8.072705 6.047557 4.805271 8.054905 8.101904 8.677564 8.715570 9.260151 9.271310 2.144815 1.105885 8.872430 8.450571 6.039197 4.858242 6.895522 7.257767 9.178929 7.721656 4.597817 5.209621 8.914675 8.959541 9.896802 9.910522 1.781778 0.000000 7.828969 2.749587 6.410844 6.266787 6.474128 3.341300 5.707357 6.933836 5.384856 6.328557 6.918657 5.432140 4.516566 6.562632 6.571387 7.098044 7.064321 7.563813 7.540852 2.186509 1.101316 7.663097 7.685877 5.870118 4.337710 6.029668 6.818508 7.997790 6.515955 4.627168 5.068237 7.412703 7.338945 8.187951 8.145221 1.803283 1.794445 0.000000 4.476022 7.443021 3.841256 7.660463 2.066765 7.359814 5.669423 5.366713 5.051587 3.750410 5.118924 6.912111 7.619065 4.093610 3.329342 5.443041 4.295068 6.073280 5.604530 7.332039 7.704626 1.101222 6.375818 5.850703 5.088676 2.875307 3.843077 5.442649 5.954343 7.541712 8.682052 6.195550 4.258207 7.151880 6.432180 7.198888 8.769156 7.712980 0.000000 5.050729 8.166801 3.756383 7.948859 2.133721 8.606345 6.305115 5.676701 6.083107 4.854729 5.000070 7.456913 8.380348 3.545421 2.734652 4.638287 3.407809 5.053519 4.551161 8.406762 8.762578 1.107332 6.585658 6.996157 6.197958 3.942802 5.211602 5.027816 5.806920 8.514530 9.372977 5.452341 3.447242 6.065680 5.309524 8.384353 9.861763 8.577158 1.805626 0.000000 3.255023 6.918568 2.438909 6.383123 2.144828 7.302635 4.619872 3.954174 4.438153 3.184327 3.543188 5.849207 6.844796 2.902136 2.738024 4.180680 3.967981 5.066922 4.991734 7.223542 7.841801 1.105191 4.879012 5.320973 4.739514 2.401703 3.678057 3.697088 4.481013 6.944764 7.827997 4.749903 4.373004 6.079666 5.967260 7.578224 8.925012 7.774894 1.811048 1.811914 0.000000 0.2827301 0.1588235 0.1387212 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= 259 260 260 260 260 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 79123 LenC2= 13681 LenP2D= 41491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.58D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 259 259 260 261 261 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1732.90588953508 -1732.64281371808 0.263075817000 -1733.21042889997 -0.567615181894 -1733.31204067903 -0.101611779061 -1733.34402151329 -0.031980834259 -1733.35300949263 -0.008987979336 -1733.35369618549 -0.000686692865 -1733.35376647872 -0.000070293227 -1733.35378427436 -0.000017795640 -1733.35387609972 -0.000091825357 -1733.35387378720 0.000002312513 -1733.35387732153 -0.000003534326 -1733.35387731220 0.000000009331 -1733.35387746277 -0.000000150567 -1733.35387746597 -0.000000003209 -1733.35387746612 -0.000000000142 -1733.35387746626 -0.000000000145 -1733.35387746622 0.000000000040 -1733.35387747 18 1.728585089626e+03 -8.535555992422e+03 2.846786397879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367646. IVT= 247696 IEndB= 247696 NGot= 4160749568 MDV= 3450780223 LenX= 3450780223 LenY= 3450704706 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.28501761e-01 -6.97949428e-01 1.46701005e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017425750 0.049698207 0.007340652 0.037282422 -0.023670826 0.004360624 -0.013148088 -0.001557259 0.034299627 0.022908261 0.005948438 -0.047233085 -0.036757996 0.003272720 -0.009151877 -0.039978030 0.028942069 -0.002968647 -0.002526490 -0.003973130 -0.003865350 0.005458216 -0.014566212 -0.016450123 -0.017065004 -0.005208916 0.004295716 -0.005245040 -0.019528236 0.011279286 -0.000265806 0.011003996 -0.024962146 -0.008243806 0.005410646 0.041122590 -0.013650105 0.023820422 -0.006727261 0.009085756 0.011910777 -0.007192035 0.009030734 -0.014352900 0.002748432 0.014220232 -0.001166349 -0.008691965 0.003213138 -0.011166915 0.000506001 0.010941078 0.001393751 -0.005308500 0.004488686 -0.011471412 -0.002759034 0.002148171 -0.024498844 0.006521258 -0.003066661 -0.004306452 0.001653592 -0.000228129 -0.000193713 0.013578234 0.002873245 0.004989569 -0.004873233 -0.006331701 0.005939443 0.005724547 -0.000714129 -0.008401821 0.001046792 0.002906991 -0.005216223 -0.000823711 -0.002924734 0.005675277 0.001626995 0.003408884 0.009119844 -0.002936185 -0.003394049 -0.003238281 -0.005611370 -0.004132678 -0.000920345 0.006651425 -0.001116418 -0.000955391 -0.003323696 0.000234452 0.006702954 -0.000527825 -0.005439345 -0.003174597 0.002345205 0.005768979 0.000198839 -0.002780455 0.002462890 -0.005618549 -0.001433730 -0.004831337 -0.000341945 0.000641696 0.005295706 -0.005524495 -0.002625675 0.006292382 -0.003727768 0.003786812 -0.006321610 0.000647355 -0.000516744 0.003896752 -0.007465069 0.006830226 0.006038430 0.005571342 0.004402937 0.049698207 0.013024092 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1733.39874582820 -1733.39876473007 -0.000018901870 -1733.39876446083 0.000000269238 -1733.39876485555 -0.000000394725 -1733.39876488926 -0.000000033710 -1733.39876490307 -0.000000013809 -1733.39876490349 -0.000000000417 -1733.39876490356 -0.000000000070 -1733.39876490360 -0.000000000045 -1733.39876490 9 1.726796257292e+03 -8.375751253736e+03 2.767913239613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367646. IVT= 247696 IEndB= 247696 NGot= 4160749568 MDV= 3450780223 LenX= 3450780223 LenY= 3450704706 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.114680 -88.088821 -18.799026 -18.790723 -18.774993 -18.741186 -14.049139 -10.029074 -10.012212 -9.980822 -9.968231 -9.964570 -9.957231 -9.953841 -9.945661 -9.936100 -9.935343 -9.925516 -9.909723 -9.907982 -9.905802 -9.904136 -7.715633 -7.689702 -5.738282 -5.733172 -5.726495 -5.712949 -5.709058 -5.698075 -0.988649 -0.979907 -0.957109 -0.945192 -0.875779 -0.775147 -0.755026 -0.735291 -0.724626 -0.701812 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22.492139 22.509171 22.526769 22.542727 22.580786 22.588616 22.604750 22.614532 22.634626 22.646402 22.667369 22.772102 31.496034 41.491346 41.555121 41.559176 41.571129 191.618070 191.674064 121.096034 121.096184 29.115827 29.117002 29.117670 29.117688 22.045918 15.957550 15.957919 15.958396 15.955971 15.957680 15.955809 15.958264 15.954812 15.958484 15.956059 15.955087 15.954726 15.955926 15.954685 15.956181 18.392721 18.392896 17.453672 17.461488 17.471170 17.453940 17.458924 17.474024 2.666764 2.475949 2.377690 2.562304 2.076368 1.579923 1.827535 1.910060 1.547420 1.515096 1.673026 1.775936 1.897010 1.818337 1.671813 1.651612 1.692236 1.621658 1.615291 1.448819 1.874086 1.443294 1.232368 1.605634 1.341150 1.349193 1.459855 1.352955 1.143253 1.365249 1.442931 1.755354 1.295871 1.350106 1.355882 1.287295 1.289739 1.404264 1.424474 1.394924 1.588293 1.876265 1.607993 1.569365 1.570465 1.477150 1.447349 1.848878 1.971050 1.836164 1.842201 1.650924 2.075175 2.255089 1.800693 1.985094 1.846789 2.240358 1.873210 1.850193 2.094196 2.198607 1.487356 1.614030 2.026068 2.156878 2.184452 2.284328 1.965680 1.978277 1.521339 1.276266 1.326240 1.631330 1.356803 1.771907 1.683607 1.467205 1.481999 1.159734 1.244766 1.332217 1.279574 1.335659 1.108802 1.229900 1.298094 1.294669 1.276747 1.626171 1.701679 1.479929 1.440745 1.644162 1.873942 1.402341 1.461949 1.461981 1.436949 1.390422 1.258778 1.407408 1.380192 1.283977 1.616447 1.582711 1.646753 1.472597 1.606341 1.427012 1.677746 2.190760 1.620092 1.809256 2.125133 1.664046 2.085924 1.766171 1.490828 1.791440 1.825217 1.625029 1.688675 1.790465 1.922717 1.712227 1.878922 1.989163 1.772177 1.830719 1.816375 1.941313 2.241207 2.720164 2.054057 2.286081 2.177382 2.227540 2.239577 2.141749 3.138124 2.574479 2.121209 2.384369 2.143694 2.202031 2.305025 2.364044 2.379459 2.435522 2.486561 2.304090 2.420637 3.023851 2.272311 2.494801 2.009192 2.248203 2.219603 2.678250 2.596283 2.769105 2.652555 2.614647 2.389289 2.582208 2.606259 2.594946 2.633273 2.692714 2.866158 2.682845 2.809120 2.907584 2.810340 2.921355 2.896238 2.860964 2.868183 2.929407 2.982866 2.960419 2.944868 3.011185 3.004647 3.036350 2.687749 2.963610 2.689750 2.930738 2.772893 2.746374 2.769379 2.755544 2.648405 2.728757 2.834753 2.707925 2.694567 2.726224 2.690809 2.762534 2.799982 2.795919 3.228614 2.924521 2.816653 3.099054 2.905652 3.946033 5.068805 5.178489 5.402112 5.454855 13.839634 13.881061 13.870472 13.862884 13.877698 13.867973 29.725303 29.730625 57.407623 57.407226 57.405847 57.407728 57.404535 57.401828 57.398865 57.406778 57.386350 57.387276 57.384366 57.384303 57.394211 57.396117 57.382143 80.073401 105.846211 105.844654 105.841489 105.841385 495.186895 495.222362 1.726796257292D+03 PT20332.400S 2017-05-31T06:27:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S S O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.269446 0.305632 -0.274645 -0.232011 -0.278832 -0.170155 -0.089366 -0.547213 -0.303722 -0.772469 -0.230826 0.236529 -0.861613 0.259931 0.226827 -0.332607 -0.344832 -0.238810 -0.223201 -0.069283 -0.715409 -0.538251 0.324811 0.248022 0.254137 0.309823 0.273891 0.222330 0.263091 0.302929 0.341133 0.243896 0.250930 0.233419 0.233546 0.258088 0.252636 0.243719 0.223163 0.223068 0.222247 0.00000 -18.74119 -14.04914 -10.02907 -10.01221 -9.98082 -9.96823 -9.96457 -9.95723 -9.95384 -9.94566 -9.93610 -9.93534 -9.92552 -9.90972 -9.90798 -9.90580 -9.90414 -7.71563 -7.68970 -5.73828 -5.73317 -5.72649 -5.71295 -5.70906 -5.69808 -0.98865 -0.97991 -0.95711 -0.94519 -0.87578 -0.77515 -0.75503 -0.73529 -0.72463 -0.70181 -0.68190 -0.67539 -0.64105 -0.63551 -0.61635 -0.58568 -0.56400 -0.54558 -0.53669 -0.50970 -0.49413 -0.48360 -0.46372 -0.45112 -0.44930 -0.44053 -0.43200 -0.42989 -0.41971 -0.41383 -0.40953 -0.40561 -0.40042 -0.39509 -0.38808 -0.38481 -0.38033 -0.37482 -0.36936 -0.35495 -0.34763 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28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 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 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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74106 1.22732 0.97816 1.00800 1.07486 0.88493 1.80608 1.79938 1.78928 0.21002 0.21114 0.21286 0.79387 0.70759 0.57573 0.80847 0.62036 0.36082 0.74111 1.22725 0.97889 1.00728 1.08811 0.86565 1.80243 1.79097 1.80048 0.21035 0.21231 0.21060 0.74770 0.60077 0.72367 0.73892 0.41153 0.64809 1.13229 0.85938 0.93955 0.91390 1.20898 1.04599 1.18436 0.39670 0.22343 0.37298 1.13252 0.85919 0.97075 0.87035 1.19920 1.05403 1.12166 0.38241 0.38056 0.30979 1.13234 0.85941 0.94183 0.91333 1.21705 1.18192 1.02499 0.43418 0.36090 0.23241 1.13256 0.85914 0.97723 0.86909 1.07442 1.19860 1.09244 0.33972 0.32054 0.32509 1.15924 0.83102 0.82536 0.67629 0.97568 1.13182 0.95947 0.13125 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0.265403 0.224562 0.259535 0.310417 0.316472 0.248908 0.249375 0.226527 0.228669 0.256685 0.257980 0.248777 0.225008 0.218505 0.255718 0.00000 -1.27550603e-01 -6.54604596e-01 5.78196737e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3242 -1.6638 1.4696 2.2435 -134.6569 -142.1775 -146.4487 5.8833 -1.7071 4.1740 6.4374 -1.0831 -5.3543 5.8833 -1.7071 4.1740 87.1342 -84.7999 27.0778 10.7759 -59.0526 -43.5778 47.7736 -24.4053 -15.6618 -6.7196 -6437.6891 -3118.9638 -2130.4953 467.0724 -391.6987 413.3880 -108.7265 -526.2958 12.0007 -1290.8948 -1319.3831 -965.5126 -15.7267 -190.9425 103.6095 0 -1733.3987649 6.773E-9 1.156E-5 4.7860815,-0.8052911,-3.9807904,4.3741099,-1.2692115,3.1032655 C01 [X(C15H19N1O4S2)] -0.1275506 -0.6546046 0.5781967 @ 0.000015456 0.000022236 -0.000003634 -0.000029885 0.000000895 0.000033145 0.000004423 -0.000007856 -0.000003161 0.000001069 -0.000011107 0.000005102 -0.000015715 0.000007331 -0.000008391 -0.000025571 0.000008893 0.000023879 -0.000007727 0.000007705 -0.000010092 0.000002728 0.000000408 -0.000013118 0.000008626 -0.000017284 0.000011227 -0.000030636 -0.000016946 0.000003267 -0.000001850 0.000006927 0.000000595 0.000004752 -0.000004725 -0.000011789 0.000002623 0.000002392 -0.000000283 -0.000006939 0.000004917 0.000008069 0.000009528 -0.000005108 0.000001095 0.000004028 -0.000005349 -0.000005398 -0.000000763 0.000005722 0.000006309 0.000002418 0.000001646 0.000001927 0.000000051 -0.000001801 -0.000001432 0.000062494 -0.000023205 -0.000044997 0.000004358 0.000011650 -0.000022836 0.000004776 0.000010058 0.000010339 0.000001987 0.000000343 -0.000001669 0.000005435 0.000006989 -0.000000796 -0.000005203 0.000008938 0.000002698 0.000012249 0.000002424 -0.000005184 0.000002550 -0.000000260 -0.000006054 -0.000003795 0.000000727 -0.000004214 -0.000002421 -0.000005903 0.000000113 -0.000001766 -0.000005834 -0.000006466 -0.000002349 -0.000004878 -0.000002432 -0.000000675 -0.000005052 -0.000001616 0.000001458 0.000001662 0.000001731 -0.000001420 -0.000002617 0.000001373 0.000000055 0.000000047 0.000004393 -0.000009095 -0.000003314 0.000011707 -0.000006814 -0.000002866 0.000018824 -0.000001253 -0.000000365 0.000012653 0.000004793 0.000001028 0.000000578 0.000000641 0.000008714 -0.000003465 -0.000002623 0.000002819 -0.000001997 322.2947999999998 AuxInfo=1/0/N:21,22,19,18,17,16,9,10,11,13,20,15,14,12,8,7,6,4,5,3,1,2/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:41SSOO1OO1NCCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s1s9;s3s8;s4s7;s2s12;s3;s5s14;s14;s15;s16;s17s18;s2s6;s20;s5;s8;s9;s9;s10;s10;s11;s11;s13;s13;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000065876 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H19NO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2947999999998 0 1 AuxInfo=1/0/N:21,22,19,18,17,16,9,10,11,13,20,15,14,12,8,7,6,4,5,3,1,2/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:41SSOO1OO1NCCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s1s9;s3s8;s4s7;s2s12;s3;s5s14;s14;s15;s16;s17s18;s2s6;s20;s5;s8;s9;s9;s10;s10;s11;s11;s13;s13;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12025.inp" -scrdir="/scratch/" chk=000065876-Freq.chk nprocshared=8 mem=31GB #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 000065876 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 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000402 0.000086 0.090279 0.027003 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.482481e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2147.6430878547 274 628 274 90 90 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2947999999998 AuxInfo=1/0/N:21,22,19,18,17,16,9,10,11,13,20,15,14,12,8,7,6,4,5,3,1,2/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:41SSOO1OO1NCCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s1s9;s3s8;s4s7;s2s12;s3;s5s14;s14;s15;s16;s17s18;s2s6;s20;s5;s8;s9;s9;s10;s10;s11;s11;s13;s13;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.065458 0.000000 3.098457 5.059521 0.000000 4.526226 3.602022 4.232978 0.000000 4.813639 6.280870 2.773758 6.730383 0.000000 6.174568 2.754029 6.208410 5.298535 6.862189 0.000000 2.692411 3.510642 3.009862 2.321569 5.129613 4.219062 0.000000 1.891699 4.809438 2.436680 2.746010 4.936820 5.669106 1.485662 0.000000 2.731835 3.717323 3.502175 3.709054 4.863951 3.448521 1.487840 2.534991 0.000000 1.897583 5.018099 3.079073 4.744090 4.025390 4.683142 2.440171 2.648938 1.536329 0.000000 2.885157 5.024356 1.465683 3.163496 4.237699 6.393432 2.510125 1.533892 3.545651 3.468839 0.000000 3.982744 2.835744 3.901694 1.275598 6.114029 4.125269 1.384753 2.454016 2.551030 3.779274 3.172577 0.000000 5.117326 1.899498 5.016715 2.437942 6.801951 2.983472 2.493795 3.854474 2.960680 4.451023 4.557936 1.526092 0.000000 4.454188 5.586492 1.403781 5.099157 2.479409 7.026211 4.244557 3.748180 4.737383 4.338927 2.460216 4.912920 5.919337 0.000000 5.145843 6.167298 2.396619 6.311986 1.414024 7.300797 5.154922 4.822745 5.283644 4.680477 3.742056 5.935908 6.748634 1.428225 0.000000 5.438806 6.004508 2.496826 5.198201 3.761505 7.866073 4.968057 4.399968 5.750473 5.554859 2.902643 5.331661 6.382452 1.414820 2.458071 0.000000 6.536803 7.000037 3.695888 7.357005 2.428832 8.308097 6.432753 6.124077 6.604959 6.067112 4.911720 7.075416 7.812805 2.453013 1.408309 2.827197 0.000000 6.772968 6.868770 3.766496 6.442243 4.241435 8.815837 6.293180 5.805513 6.989626 6.766422 4.316542 6.589321 7.511022 2.449497 2.827924 1.414695 2.442084 0.000000 7.248924 7.319418 4.236583 7.418332 3.732178 9.013298 6.926209 6.544266 7.359563 6.987934 5.150396 7.363386 8.155825 2.836690 2.452458 2.453400 1.415138 1.411186 0.000000 6.465581 1.866121 5.887070 5.075088 6.496488 1.251326 4.274305 5.692865 3.783326 5.000592 6.135039 4.017350 2.879319 6.498750 6.761974 7.209517 7.631428 8.038507 8.226430 0.000000 7.617387 2.813835 6.633226 6.323311 6.728879 2.454892 5.554424 6.885761 5.018814 6.023529 7.103679 5.345939 4.281598 6.987384 7.007758 7.665132 7.654497 8.266964 8.256133 1.514770 0.000000 4.255464 7.200668 3.058912 7.135705 1.481259 7.518591 5.354300 4.879871 5.024345 3.815660 4.368565 6.534983 7.385088 3.136568 2.435672 4.431725 3.462709 5.061131 4.679408 7.364349 7.778533 0.000000 2.466257 5.327371 3.373056 2.513295 5.982628 6.275577 2.122492 1.103793 3.320604 3.580997 2.144249 2.627020 4.096549 4.577910 5.765925 4.992324 7.013128 6.402554 7.292137 6.346023 7.626195 5.862670 0.000000 3.146994 4.149395 4.547077 4.071639 5.886999 3.321666 2.134440 3.175657 1.106820 2.185685 4.426475 2.914062 3.054649 5.821701 6.374605 6.805339 7.703385 8.069270 8.465186 3.980763 5.330014 5.937179 3.702412 0.000000 3.698151 3.029810 3.737003 4.072241 4.671088 2.648052 2.139471 3.345198 1.103169 2.177548 4.036952 2.845233 2.817885 4.754639 5.125043 5.774466 6.342456 6.883230 7.129268 2.831803 3.959878 5.111578 4.193869 1.792331 0.000000 2.472674 5.032743 2.465750 5.069572 2.934364 4.974137 2.890059 2.982887 2.192868 1.098155 3.299364 4.167400 4.848002 3.531986 3.666988 4.852423 5.034306 5.953611 6.034169 5.064928 5.870668 2.864067 4.046751 3.083226 2.417318 0.000000 2.473537 5.734838 4.093717 5.680953 4.578255 4.872516 3.371682 3.628443 2.199485 1.100251 4.534048 4.654076 5.139656 5.293291 5.453623 6.568047 6.811980 7.733208 7.843547 5.396182 6.373992 4.192634 4.451259 2.406698 2.725087 1.816597 0.000000 3.171761 6.097732 2.115688 3.860011 4.700877 7.471780 3.456703 2.178922 4.481428 4.194686 1.108607 4.090295 5.547298 2.814509 4.103503 3.002557 5.170940 4.358294 5.284157 7.241328 8.206864 4.599677 2.418264 5.286028 5.072208 4.036612 5.183114 0.000000 3.836641 4.495792 2.130816 2.557250 4.783498 6.288330 2.676199 2.151440 3.918020 4.206603 1.107059 2.833815 4.158588 2.723169 4.086428 2.748462 5.081387 4.098074 5.093219 5.871990 6.805893 5.183584 2.511287 4.779442 4.237935 4.036062 5.301204 1.807095 0.000000 5.065139 2.437245 5.433723 3.310849 6.980436 2.269897 2.729358 4.175004 2.662736 4.195991 5.107202 2.226112 1.105189 6.448598 7.144739 7.095340 8.279978 8.247627 8.780155 2.624396 4.134679 7.464065 4.477989 2.426119 2.504975 4.738616 4.673487 6.101152 4.910292 0.000000 5.950648 2.452684 5.881925 2.543324 7.807556 3.683874 3.360698 4.570673 3.988147 5.472176 5.246573 2.136343 1.098646 6.730206 7.649335 7.023296 8.656942 8.123068 8.872476 3.554859 4.872979 8.404179 4.586214 3.953787 3.910733 5.906052 6.151443 6.153714 4.707124 1.813779 0.000000 5.382073 5.953197 2.781463 4.574896 4.659816 7.974416 4.760237 4.094715 5.784121 5.747307 2.594004 4.947470 6.108547 2.186269 3.456019 1.093985 3.921083 2.171507 3.438039 7.348096 7.952120 5.196377 4.468418 6.765932 5.928071 5.225022 6.810954 2.554709 2.200199 6.911347 6.621522 0.000000 7.194088 7.623629 4.545481 8.289502 2.614806 8.702509 7.201070 6.968251 7.187427 6.560901 5.858740 7.904746 8.539845 3.432636 2.150248 3.921733 1.094904 3.445546 2.196015 8.042803 7.911774 3.619299 7.911856 8.262519 6.845804 5.479483 7.178528 6.142964 6.087886 8.920200 9.428727 5.015695 0.000000 7.589559 7.420411 4.660575 6.812290 5.336741 9.566529 6.993829 6.479564 7.825461 7.700028 4.966968 7.131793 8.057733 3.437100 3.923187 2.171618 3.437991 1.095309 2.178988 8.734568 8.954516 6.124175 6.943388 8.880310 7.736642 6.945268 8.700582 4.904443 4.592380 8.882506 8.554482 2.486362 4.359656 0.000000 8.335835 8.148669 5.330773 8.396452 4.606848 9.885115 7.987551 7.631198 8.405918 8.043018 6.223977 8.371436 9.104032 3.931463 3.441872 3.446841 2.179687 2.180701 1.094816 9.036888 8.931902 5.555822 8.361812 9.512231 8.121043 7.066037 8.872829 6.322649 6.114498 9.747007 9.789303 4.342056 2.535517 2.517434 0.000000 7.606351 3.644107 6.703719 6.964979 6.398624 2.722300 5.857766 7.126428 5.084512 5.868033 7.355477 5.896301 4.964133 7.050260 6.873965 7.878334 7.517279 8.449323 8.278475 2.150530 1.103737 7.405283 7.961976 5.404885 3.993256 5.646006 6.076470 8.443334 7.205455 4.675136 5.686970 8.285744 7.641592 9.226811 8.941576 0.000000 8.541259 3.445784 7.685755 6.982807 7.831482 2.851610 6.394291 7.783479 5.873135 6.965397 8.072704 6.047557 4.805271 8.054905 8.101903 8.677564 8.715570 9.260151 9.271310 2.144815 1.105884 8.872431 8.450571 6.039197 4.858242 6.895522 7.257768 9.178928 7.721655 4.597817 5.209621 8.914675 8.959541 9.896802 9.910522 1.781778 0.000000 7.828969 2.749587 6.410845 6.266787 6.474128 3.341300 5.707358 6.933836 5.384856 6.328558 6.918657 5.432140 4.516566 6.562633 6.571387 7.098044 7.064321 7.563813 7.540852 2.186509 1.101316 7.663098 7.685877 5.870118 4.337710 6.029669 6.818510 7.997790 6.515955 4.627169 5.068237 7.412704 7.338946 8.187951 8.145221 1.803284 1.794445 0.000000 4.476022 7.443021 3.841255 7.660462 2.066765 7.359814 5.669423 5.366712 5.051587 3.750411 5.118924 6.912111 7.619065 4.093611 3.329341 5.443041 4.295067 6.073279 5.604530 7.332038 7.704626 1.101222 6.375817 5.850703 5.088676 2.875307 3.843076 5.442649 5.954343 7.541712 8.682052 6.195550 4.258206 7.151879 6.432179 7.198888 8.769156 7.712980 0.000000 5.050729 8.166801 3.756383 7.948859 2.133721 8.606345 6.305115 5.676700 6.083106 4.854730 5.000070 7.456913 8.380348 3.545421 2.734652 4.638287 3.407808 5.053518 4.551161 8.406761 8.762578 1.107332 6.585658 6.996157 6.197958 3.942802 5.211602 5.027817 5.806920 8.514530 9.372977 5.452341 3.447242 6.065680 5.309523 8.384353 9.861762 8.577158 1.805626 0.000000 3.255023 6.918568 2.438909 6.383123 2.144827 7.302635 4.619872 3.954174 4.438153 3.184328 3.543189 5.849207 6.844796 2.902137 2.738023 4.180680 3.967981 5.066922 4.991733 7.223541 7.841802 1.105190 4.879012 5.320973 4.739515 2.401702 3.678057 3.697089 4.481013 6.944764 7.827997 4.749904 4.373004 6.079666 5.967260 7.578224 8.925011 7.774894 1.811047 1.811914 0.000000 C15H19NO4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2947999999998 AuxInfo=1/0/N:21,22,19,18,17,16,9,10,11,13,20,15,14,12,8,7,6,4,5,3,1,2/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:41SSOO1OO1NCCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s1s9;s3s8;s4s7;s2s12;s3;s5s14;s14;s15;s16;s17s18;s2s6;s20;s5;s8;s9;s9;s10;s10;s11;s11;s13;s13;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2827301 0.1588235 0.1387212 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= 15931 NPrTT= 79123 LenC2= 13681 LenP2D= 41491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.58D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 259 259 259 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1732.96266425875 -1732.49514612925 0.467518129504 -1733.21774126893 -0.722595139681 -1733.33282930595 -0.115088037025 -1733.38956532913 -0.056736023182 -1733.39771227362 -0.008146944482 -1733.39834718926 -0.000634915641 -1733.39845190950 -0.000104720245 -1733.39848545769 -0.000033548188 -1733.39849036928 -0.000004911587 -1733.39872554190 -0.000235172625 -1733.39872539195 0.000000149948 -1733.39872633557 -0.000000943619 -1733.39872670777 -0.000000372195 -1733.39872685360 -0.000000145834 -1733.39872686213 -0.000000008532 -1733.39872686270 -0.000000000571 -1733.39872686268 0.000000000023 -1733.39872686276 -0.000000000075 -1733.39872686 19 1.726796337844e+03 -8.375751395068e+03 2.767913242507e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720368098. IVT= 248148 IEndB= 248148 NGot= 4160749568 MDV= 3450779771 LenX= 3450779771 LenY= 3450704254 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= 37675 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 4160748880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132151. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 4.60D+02 7.70D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.58D+02 2.38D+00. 123 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 5.47D-01 1.02D-01. 123 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 2.11D-04 9.95D-04. 91 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 3.30D-08 1.53D-05. 6 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 5.31D-12 1.87D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 1.22D-15 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 592 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.372 18.742 211.396 -12.666 0.813 224.961 302.119 57.016 371.082 -46.439 -4.945 497.503 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3224.400S 2017-05-31T06:34:16.000+02:00 -88.11467 -88.08881 -18.79904 -18.79073 -18.77501 -18.74119 -14.04914 -10.02907 -10.01221 -9.98083 -9.96823 -9.96457 -9.95723 -9.95384 -9.94566 -9.93610 -9.93534 -9.92552 -9.90972 -9.90798 -9.90580 -9.90413 -7.71563 -7.68969 -5.73827 -5.73317 -5.72649 -5.71294 -5.70905 -5.69807 -0.98865 -0.97991 -0.95711 -0.94520 -0.87578 -0.77515 -0.75502 -0.73529 -0.72463 -0.70181 -0.68190 -0.67539 -0.64105 -0.63551 -0.61635 -0.58568 -0.56400 -0.54558 -0.53669 -0.50970 -0.49413 -0.48360 -0.46372 -0.45113 -0.44930 -0.44053 -0.43200 -0.42989 -0.41971 -0.41383 -0.40953 -0.40562 -0.40042 -0.39509 -0.38808 -0.38481 -0.38033 -0.37482 -0.36936 -0.35495 -0.34763 -0.34669 -0.34142 -0.33562 -0.33526 -0.33163 -0.31977 -0.30628 -0.30213 -0.29165 -0.28573 -0.27680 -0.24032 -0.23972 -0.23060 -0.21921 -0.21365 -0.21123 -0.20312 -0.18989 -0.08181 -0.06029 -0.03685 -0.02922 -0.02283 -0.00936 0.01430 0.02989 0.03348 0.06326 0.07355 0.08073 0.09465 0.09494 0.10397 0.10550 0.10811 0.11877 0.12123 0.12847 0.13222 0.13438 0.13573 0.13982 0.14656 0.14863 0.15567 0.15959 0.16105 0.16647 0.16777 0.17419 0.17651 0.18180 0.18284 0.19214 0.20414 0.21212 0.22021 0.22972 0.23653 0.23908 0.24528 0.24767 0.25166 0.25739 0.26271 0.27063 0.27388 0.28616 0.28709 0.29779 0.30079 0.31059 0.31515 0.32421 0.33228 0.33893 0.34473 0.35279 0.35566 0.36026 0.36537 0.37367 0.37909 0.38287 0.38868 0.39829 0.40481 0.40954 0.41475 0.42122 0.42902 0.43166 0.43352 0.44518 0.45040 0.45667 0.46564 0.47448 0.48821 0.49085 0.50337 0.51386 0.52623 0.53723 0.54343 0.57043 0.57851 0.59471 0.60198 0.60781 0.61288 0.61858 0.62935 0.63421 0.63645 0.65317 0.66467 0.69272 0.69796 0.70769 0.71715 0.73240 0.74848 0.76327 0.79247 0.80126 0.82416 0.83072 0.84453 0.84718 0.86816 0.88414 0.89973 0.90886 0.91467 0.92449 0.92996 0.93996 0.94743 0.95537 0.98985 1.00968 1.01372 1.02423 1.03744 1.04794 1.06438 1.07281 1.08885 1.10113 1.11494 1.12205 1.14309 1.14577 1.16294 1.17015 1.17900 1.19359 1.23573 1.25287 1.27761 1.27977 1.30525 1.31106 1.32515 1.35681 1.46088 1.50025 1.61414 1.68430 1.74691 1.82039 5.11712 5.11894 5.14821 5.16360 5.20144 5.21822 7.37699 7.43215 22.27854 22.35912 22.39899 22.49214 22.50917 22.52677 22.54273 22.58079 22.58861 22.60475 22.61453 22.63462 22.64640 22.66737 22.77210 31.49604 41.49134 41.55512 41.55916 41.57112 191.61808 191.67407 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S S O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.190044 0.193812 -0.277406 -0.280484 -0.298321 -0.188824 -0.110777 -0.518106 -0.277844 -0.732685 -0.205258 0.276202 -0.796933 0.314279 0.152367 -0.336401 -0.325101 -0.244635 -0.231346 -0.018272 -0.702384 -0.536776 0.318218 0.245951 0.265325 0.332821 0.265382 0.224646 0.259517 0.310367 0.316458 0.248857 0.249411 0.226547 0.228681 0.256676 0.257975 0.248780 0.225002 0.218491 0.255744 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 N C C C C C C C C C C C C C C C 0.190044 0.193812 -0.277406 -0.280484 -0.298321 -0.188824 -0.110777 -0.199887 0.233431 -0.134482 0.278906 0.276202 -0.170108 0.314279 0.152367 -0.087544 -0.075690 -0.018088 -0.002665 -0.018272 0.061047 0.162460 0.00000 -1.25933137e-01 -4.90801296e-01 -7.22787528e-01 1.95372089e+02 1.87415881e+01 2.11395652e+02 -1.26659380e+01 8.12775801e-01 2.24961300e+02 -8.1924 -5.7559 -0.0023 -0.0018 -0.0013 0.6988 11.6582 14.3374 25.9922 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0258 14.1652 25.8365 32.7318 47.2541 52.5156 61.1645 73.9051 93.4563 101.0247 110.0011 133.4122 145.6211 158.2907 178.3005 192.8410 202.2146 225.0051 233.8688 240.8948 296.1102 313.7174 336.4400 347.2452 383.4969 438.3434 456.7141 467.6973 479.5350 493.0282 507.1063 509.9300 535.4084 562.1126 577.5246 579.0360 612.8259 629.9081 650.8751 712.2278 725.8584 732.6059 747.6100 755.0269 766.1253 836.9420 845.4525 859.3081 909.8659 926.4492 943.2983 954.2360 968.0936 970.2804 980.1510 1003.5816 1009.5222 1013.8284 1036.9113 1043.4398 1061.1139 1096.5288 1107.4529 1110.8935 1136.6422 1150.6125 1152.9452 1165.3551 1166.5640 1181.1843 1201.7878 1220.5290 1236.5936 1242.2442 1253.2215 1267.4528 1292.2994 1327.2104 1346.2531 1361.1374 1376.9834 1379.4368 1380.7542 1421.9479 1440.5259 1441.1890 1442.2249 1445.5533 1453.7244 1460.7176 1463.9351 1466.2332 1484.8402 1485.6517 1569.6439 1587.3964 1600.8291 1631.3852 2964.6688 2974.1209 2992.9466 2995.9568 3015.0728 3042.2748 3052.8603 3060.0478 3060.5755 3071.1957 3088.8546 3113.4741 3119.9580 3131.9511 3134.5020 3147.4517 3148.4614 3161.0955 3173.1181 2.4733 3.4582 3.1051 2.4692 4.9796 4.5134 6.7096 6.2040 4.4615 3.6036 3.6851 3.4628 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