Gaussian 09 GINC-KIMIK2121 CBGUSER 000105118 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.19079999999985 0 1 AuxInfo=1/0/N:19,21,6,9,5,13,15,20,11,18,7,4,10,14,8,17,16,12,3,2,1/CRV:1.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:35OO1O1C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s6;s8;s7s9;s1s10;s7;s12;s10s13;s2s8;s3s14s16;s14;s11;s1s18;s18;s5;s5;s6;s6;s9;s9;s13;s15;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27114.inp" -scrdir="/scratch/" chk=000105118.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000105118 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 13 13 14 14 15 16 18 18 19 19 20 21 21 21 12 20 16 17 5 7 8 6 22 23 9 24 25 11 13 10 16 11 26 27 12 15 19 14 15 28 17 18 29 17 20 21 30 31 32 33 34 35 1.3558 1.3644 1.2215 1.2225 1.518 1.4236 1.4212 1.526 1.0971 1.0957 1.5174 1.0961 1.0984 1.4906 1.4068 1.4181 1.518 1.5057 1.0966 1.0972 1.4463 1.3916 1.3441 1.3703 1.3925 1.0872 1.4343 1.4096 1.0871 1.5237 1.3801 1.4736 1.0862 1.0836 1.0805 1.0948 1.095 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 7 4 4 4 6 6 22 5 5 5 9 9 24 4 4 11 4 4 10 6 6 6 11 11 26 8 8 12 7 7 9 1 1 10 7 7 15 12 12 17 10 10 13 2 2 8 3 3 14 14 14 20 11 11 30 1 1 18 18 18 18 33 33 34 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 20 7 8 8 6 22 23 22 23 23 9 24 25 24 25 25 11 13 13 10 16 16 11 26 27 26 27 27 12 15 15 9 19 19 10 14 14 15 28 28 17 18 18 13 29 29 8 17 17 14 16 16 20 21 21 30 31 31 18 32 32 33 34 35 34 35 35 105.785 119.7543 120.9738 119.2553 114.9822 108.0381 109.8069 108.6038 106.5661 108.6975 110.5127 109.5863 109.7251 110.336 109.8398 106.7672 120.5461 119.0638 120.3692 119.9039 122.2537 117.829 109.0313 109.06 110.5853 111.5239 109.7483 106.8809 118.0613 120.1835 121.7552 115.9997 123.9255 119.991 121.4816 111.1919 127.322 121.5126 121.4626 117.0218 118.9799 106.4418 134.5781 120.0322 121.2537 118.7101 124.2736 115.7932 119.9133 123.8814 118.5107 117.6068 105.636 127.7574 126.6065 120.7648 123.4154 115.8122 110.9451 115.2798 133.7749 110.5997 111.5391 110.5887 107.8344 108.3096 107.8447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 20 20 12 12 7 7 7 8 8 8 5 5 8 8 5 5 7 7 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 4 4 13 13 4 4 11 11 4 4 16 16 4 4 10 10 6 6 26 26 27 27 8 8 15 15 8 8 12 12 7 7 9 9 1 1 10 10 7 7 28 28 12 12 18 18 12 12 17 17 2 2 8 8 14 14 21 21 14 14 14 20 20 20 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 12 12 20 20 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 16 16 16 16 11 11 11 11 11 11 12 12 12 12 15 15 15 15 19 19 19 19 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 21 21 10 14 18 32 6 22 23 6 22 23 11 13 11 13 10 16 10 16 9 24 25 9 24 25 9 24 25 11 26 27 11 26 27 11 26 27 9 19 9 19 15 28 15 28 12 15 12 15 2 17 2 17 7 19 7 19 7 19 1 14 1 14 13 29 13 29 30 31 30 31 17 18 17 18 10 29 10 29 3 16 3 16 20 21 20 21 3 14 3 14 1 32 1 32 33 34 35 33 34 35 179.2359 -0.0475 -0.0315 -179.9444 -13.2398 108.2183 -133.3814 168.2542 -70.2877 48.1126 -1.1632 -179.5069 177.3685 -0.9751 -179.0693 2.2887 2.4173 -176.2246 44.883 166.6834 -76.389 -76.2672 45.5333 162.4609 166.7949 -71.4046 45.523 -61.7955 176.2133 58.9587 176.847 54.8558 -62.3988 59.4084 -62.5828 -179.8373 -17.2266 159.4347 161.0953 -22.2434 -0.9163 178.421 -179.2629 0.0744 178.0812 -2.0105 -3.2175 176.6909 6.6297 -175.0623 -172.0392 6.2689 48.3985 -128.403 168.8877 -7.9138 -72.8671 110.3313 -179.4587 -0.2989 0.6345 179.7942 0.1252 -179.1408 -179.9699 0.7641 -178.5247 0.4272 -1.9895 176.9623 179.9624 0.1052 0.7309 -179.1263 1.3565 -179.3589 -178.0089 1.2756 -178.0072 2.3857 1.8006 -177.8066 -0.1181 179.7816 -179.9428 -0.043 -7.0306 172.5983 174.5222 -5.8489 0.0942 179.9851 -179.8071 0.0838 59.4524 179.4593 -60.528 -120.6679 -0.661 119.3517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 210 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10494 LenP2D= 34297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.13D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00592 0.00690 0.00909 0.01104 0.01137 0.01244 0.01420 0.01530 0.01573 0.01651 0.01664 0.01796 0.01919 0.01971 0.02024 0.02095 0.02115 0.02195 0.02216 0.02308 0.02827 0.02839 0.03191 0.03383 0.03494 0.04486 0.04662 0.04988 0.05440 0.06316 0.07322 0.07449 0.07794 0.08017 0.08805 0.09668 0.10386 0.12235 0.13956 0.15392 0.15997 0.16000 0.16002 0.16005 0.16010 0.16080 0.18552 0.19972 0.22508 0.22886 0.24140 0.24397 0.24445 0.24805 0.24952 0.24991 0.24996 0.25006 0.25016 0.26731 0.27832 0.28655 0.29087 0.29662 0.29993 0.31155 0.32821 0.33579 0.33868 0.33921 0.33976 0.34062 0.34115 0.34196 0.34252 0.34266 0.34289 0.35143 0.35156 0.35259 0.35510 0.35639 0.35926 0.37519 0.38114 0.39153 0.40582 0.41583 0.42876 0.43682 0.44362 0.46212 0.46504 0.49633 0.51481 0.55111 0.56388 0.86548 0.93429 RFO step: Lambda=-2.50734332D-06. 1 2 3 0.00139700 0.00000306 0.00000000 0.00000413 0.00000395 0.00000395 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.63747 2.69135 2.38841 2.38929 2.88303 2.72133 2.71560 2.91218 2.09539 2.08631 2.91656 2.08904 2.09233 2.82156 2.68617 2.72093 2.84348 2.87054 2.08624 2.09719 2.72848 2.67024 2.57889 2.63610 2.64646 2.06776 2.74938 2.75389 2.06676 2.98774 2.61469 2.84002 2.06962 2.06987 2.05233 2.08699 2.08420 2.08695 1.84952 2.09184 2.11202 2.07929 1.99942 1.88888 1.91462 1.91832 1.92607 1.80628 1.93193 1.90260 1.92427 1.93100 1.90344 1.86968 2.11347 2.08026 2.08895 2.08819 2.12705 2.06786 1.89476 1.94268 1.90062 1.92650 1.92344 1.87583 2.06084 2.10185 2.12049 2.02049 2.14900 2.11302 2.14241 1.91480 2.22569 2.12915 2.07702 2.07684 2.08582 1.88376 2.31358 2.08652 2.08548 2.11107 2.15562 2.02877 2.09855 2.17799 2.08441 2.02079 1.83766 2.21647 2.22905 2.10531 2.15089 2.02674 1.93903 2.00930 2.33486 1.93335 1.94627 1.93276 1.89714 1.85391 1.89757 3.11736 -0.00017 -0.00195 3.13863 -0.21147 1.93533 -2.38857 2.92131 -1.21507 0.74422 -0.04231 3.13331 3.10792 0.00036 -3.09624 0.05940 0.03661 -3.09094 0.77766 2.90545 -1.32997 -1.35319 0.77460 2.82236 2.94870 -1.20669 0.84107 -1.08603 3.07331 1.00841 3.08612 0.96227 -1.10263 1.03393 -1.08991 3.12837 -0.29377 2.80879 2.81363 -0.36700 -0.03401 3.08703 3.14113 -0.02102 3.10259 -0.04199 -0.05257 3.08603 0.13399 -3.03219 -2.99371 0.12329 0.84619 -2.25723 2.97991 -0.12352 -1.23398 1.94578 -3.13590 -0.02286 0.00872 3.12176 0.00927 -3.11589 -3.13542 0.02261 3.13560 -0.03083 -0.04704 3.06972 3.13852 0.00209 0.02244 -3.11400 0.02923 -3.12904 -3.09180 0.03311 -3.09472 0.04895 0.04022 -3.09930 -0.00318 3.14065 -3.13868 0.00515 -0.14181 2.99783 3.02265 -0.12090 0.00315 -3.13717 -3.14070 0.00217 1.01868 3.13406 -1.03361 -2.12018 -0.00481 2.11072 -0.00006 0.00044 0.00018 0.00013 0.00000 -0.00001 -0.00017 0.00005 0.00003 0.00000 0.00014 0.00004 0.00005 0.00017 0.00015 0.00001 -0.00011 0.00004 0.00005 0.00003 0.00001 0.00000 0.00010 0.00017 0.00015 -0.00002 0.00025 0.00011 0.00003 0.00002 0.00005 0.00006 0.00004 0.00003 0.00000 0.00005 0.00006 0.00003 -0.00012 0.00014 -0.00020 0.00005 -0.00008 0.00002 0.00001 0.00002 0.00005 -0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00000 -0.00007 -0.00008 0.00015 0.00008 -0.00024 0.00016 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00005 -0.00002 0.00007 -0.00005 -0.00005 0.00012 -0.00008 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00001 -0.00005 0.00002 0.00003 -0.00018 0.00022 -0.00004 0.00006 -0.00001 -0.00005 0.00000 -0.00011 0.00011 0.00000 0.00001 -0.00001 0.00002 -0.00011 0.00009 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00004 0.00005 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00006 0.00002 0.00003 -0.00001 0.00004 0.00002 0.00007 0.00005 -0.00001 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0.00009 -0.00040 0.00003 -0.00027 -0.00013 0.00024 -0.00001 -0.00014 -0.00027 -0.00089 -0.00033 -0.00120 -0.00182 -0.00126 0.00042 0.00036 0.00133 0.00127 -0.00003 0.00007 -0.00096 -0.00086 0.00020 0.00042 0.00042 0.00093 0.00115 0.00115 0.00042 0.00064 0.00064 -0.00027 -0.00026 -0.00017 -0.00072 -0.00071 -0.00062 -0.00018 -0.00016 -0.00007 -0.00049 -0.00105 -0.00043 -0.00098 -0.00062 -0.00028 -0.00069 -0.00034 0.00022 -0.00002 0.00012 -0.00012 0.00179 0.00135 0.00189 0.00146 0.00024 0.00079 0.00024 0.00079 0.00029 0.00084 -0.00039 -0.00083 -0.00014 -0.00058 0.00069 0.00018 0.00044 -0.00007 0.00042 0.00074 -0.00017 0.00015 -0.00060 -0.00037 -0.00020 0.00003 -0.00037 0.00015 -0.00072 -0.00020 0.00018 0.00173 -0.00012 0.00143 0.00034 0.00021 0.00062 0.00049 -0.00132 -0.00278 -0.00090 -0.00237 -0.00020 -0.00004 -0.00007 0.00009 0.00131 0.00116 0.00115 0.00115 0.00100 0.00099 0.00006 0.00107 0.00028 0.00010 -0.00005 0.00002 -0.00018 0.00007 0.00009 0.00008 0.00047 0.00008 0.00011 0.00032 0.00029 0.00008 -0.00043 0.00010 0.00009 0.00007 0.00006 0.00003 0.00019 0.00020 0.00023 -0.00001 0.00047 0.00026 0.00009 -0.00002 0.00002 0.00026 0.00008 0.00009 0.00000 0.00010 0.00011 0.00006 -0.00053 0.00038 -0.00046 0.00008 -0.00025 -0.00007 0.00010 0.00004 0.00042 -0.00024 -0.00003 0.00003 0.00017 0.00001 -0.00015 -0.00003 -0.00018 -0.00014 0.00031 0.00012 -0.00050 0.00037 -0.00003 0.00015 -0.00015 -0.00002 0.00002 0.00002 -0.00018 0.00000 0.00017 -0.00009 0.00015 -0.00006 -0.00024 0.00046 -0.00022 0.00007 -0.00007 -0.00002 0.00017 -0.00010 -0.00007 -0.00011 -0.00005 0.00016 -0.00044 0.00055 -0.00015 0.00024 0.00002 -0.00030 0.00000 -0.00056 0.00056 0.00003 -0.00001 -0.00003 0.00019 -0.00091 0.00072 0.00000 0.00009 -0.00007 -0.00003 -0.00007 0.00007 0.00059 0.00076 -0.00010 -0.00030 -0.00038 -0.00055 -0.00083 -0.00078 -0.00096 -0.00123 0.00040 0.00092 0.00079 0.00132 -0.00090 -0.00032 -0.00130 -0.00072 0.00022 0.00023 0.00032 0.00045 0.00047 0.00055 0.00049 0.00051 0.00059 -0.00021 -0.00026 -0.00029 -0.00024 -0.00029 -0.00031 -0.00012 -0.00017 -0.00020 -0.00030 -0.00055 -0.00083 -0.00109 -0.00053 -0.00104 0.00000 -0.00051 0.00128 0.00048 0.00071 -0.00009 0.00297 0.00115 0.00354 0.00173 0.00013 0.00037 0.00028 0.00053 0.00032 0.00056 -0.00108 -0.00127 -0.00027 -0.00045 0.00033 0.00049 -0.00050 -0.00034 0.00001 -0.00033 -0.00026 -0.00059 -0.00110 -0.00112 -0.00093 -0.00094 -0.00031 -0.00047 0.00020 0.00004 -0.00433 0.00324 -0.00432 0.00326 0.00101 0.00058 0.00100 0.00056 0.00176 -0.00538 0.00346 -0.00368 -0.00056 -0.00030 -0.00012 0.00014 0.00097 0.00100 0.00110 0.00044 0.00047 0.00057 2.63753 2.69242 2.38869 2.38939 2.88297 2.72135 2.71542 2.91226 2.09549 2.08639 2.91702 2.08912 2.09244 2.82187 2.68646 2.72101 2.84306 2.87064 2.08634 2.09725 2.72854 2.67026 2.57907 2.63631 2.64669 2.06776 2.74985 2.75415 2.06685 2.98771 2.61471 2.84028 2.06970 2.06996 2.05233 2.08709 2.08431 2.08701 1.84899 2.09222 2.11156 2.07936 1.99917 1.88881 1.91472 1.91837 1.92648 1.80603 1.93190 1.90263 1.92444 1.93102 1.90329 1.86965 2.11329 2.08012 2.08926 2.08831 2.12654 2.06824 1.89474 1.94282 1.90046 1.92649 1.92346 1.87586 2.06067 2.10185 2.12067 2.02040 2.14914 2.11296 2.14217 1.91525 2.22547 2.12922 2.07695 2.07682 2.08599 1.88366 2.31352 2.08641 2.08543 2.11122 2.15518 2.02932 2.09841 2.17823 2.08443 2.02049 1.83766 2.21592 2.22961 2.10534 2.15088 2.02671 1.93921 2.00840 2.33558 1.93335 1.94636 1.93269 1.89711 1.85384 1.89765 3.11796 0.00058 -0.00204 3.13833 -0.21186 1.93478 -2.38939 2.92052 -1.21603 0.74299 -0.04192 3.13423 3.10872 0.00168 -3.09714 0.05908 0.03531 -3.09165 0.77788 2.90569 -1.32965 -1.35274 0.77507 2.82291 2.94919 -1.20619 0.84166 -1.08624 3.07305 1.00813 3.08589 0.96199 -1.10294 1.03381 -1.09009 3.12818 -0.29406 2.80824 2.81279 -0.36809 -0.03454 3.08599 3.14113 -0.02153 3.10387 -0.04152 -0.05186 3.08594 0.13696 -3.03104 -2.99017 0.12502 0.84632 -2.25686 2.98019 -0.12299 -1.23366 1.94634 -3.13698 -0.02413 0.00845 3.12130 0.00960 -3.11540 -3.13592 0.02226 3.13560 -0.03115 -0.04730 3.06913 3.13742 0.00097 0.02151 -3.11494 0.02893 -3.12950 -3.09160 0.03315 -3.09905 0.05219 0.03590 -3.09605 -0.00216 3.14123 -3.13768 0.00572 -0.14005 2.99245 3.02611 -0.12458 0.00259 -3.13747 -3.14083 0.00230 1.01965 3.13505 -1.03250 -2.11974 -0.00434 2.11129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000436 0.000074 0.009742 0.001398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.990566e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 13 13 14 14 15 16 18 18 19 19 20 21 21 21 12 20 16 17 5 7 8 6 22 23 9 24 25 11 13 10 16 11 26 27 12 15 19 14 15 28 17 18 29 17 20 21 30 31 32 33 34 35 1.3957 1.4242 1.2639 1.2644 1.5256 1.4401 1.437 1.5411 1.1088 1.104 1.5434 1.1055 1.1072 1.4931 1.4215 1.4399 1.5047 1.519 1.104 1.1098 1.4439 1.413 1.3647 1.395 1.4004 1.0942 1.4549 1.4573 1.0937 1.581 1.3836 1.5029 1.0952 1.0953 1.086 1.1044 1.1029 1.1044 -DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 12 5 5 7 4 4 4 6 6 22 5 5 5 9 9 24 4 4 11 4 4 10 6 6 6 11 11 26 8 8 12 7 7 9 1 1 10 7 7 15 12 12 17 10 10 13 2 2 8 3 3 14 14 14 20 11 11 30 1 1 18 18 18 18 33 33 34 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 20 7 8 8 6 22 23 22 23 23 9 24 25 24 25 25 11 13 13 10 16 16 11 26 27 26 27 27 12 15 15 9 19 19 10 14 14 15 28 28 17 18 18 13 29 29 8 17 17 14 16 16 20 21 21 30 31 31 18 32 32 33 34 35 34 35 35 105.9698 119.8538 121.01 119.1343 114.5584 108.2246 109.6997 109.9119 110.3555 103.492 110.6914 109.011 110.2524 110.6382 109.0593 107.1245 121.0929 119.1903 119.6883 119.6446 121.8708 118.4799 108.5618 111.3071 108.8974 110.3804 110.2049 107.4773 118.0776 120.427 121.4952 115.7656 123.1285 121.0674 122.751 109.7097 127.5227 121.9912 119.0044 118.9941 119.5089 107.9316 132.5586 119.549 119.4891 120.9551 123.5078 116.24 120.2383 124.7894 119.4278 115.7827 105.2904 126.9944 127.715 120.6253 123.237 116.1235 111.098 115.1245 133.7774 110.773 111.5128 110.7389 108.6979 106.2213 108.723 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 20 20 12 12 7 7 7 8 8 8 5 5 8 8 5 5 7 7 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 4 4 13 13 4 4 11 11 4 4 16 16 4 4 10 10 6 6 26 26 27 27 8 8 15 15 8 8 12 12 7 7 9 9 1 1 10 10 7 7 28 28 12 12 18 18 12 12 17 17 2 2 8 8 14 14 21 21 14 14 14 20 20 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 12 12 20 20 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 16 16 16 16 11 11 11 11 11 11 12 12 12 12 15 15 15 15 19 19 19 19 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 21 10 14 18 32 6 22 23 6 22 23 11 13 11 13 10 16 10 16 9 24 25 9 24 25 9 24 25 11 26 27 11 26 27 11 26 27 9 19 9 19 15 28 15 28 12 15 12 15 2 17 2 17 7 19 7 19 7 19 1 14 1 14 13 29 13 29 30 31 30 31 17 18 17 18 10 29 10 29 3 16 3 16 20 21 20 21 3 14 3 14 1 32 1 32 33 34 35 33 34 178.6118 -0.0099 -0.1116 179.83 -12.1166 110.8863 -136.8548 167.3786 -69.6185 42.6404 -2.4243 179.5255 178.071 0.0208 -177.4013 3.4036 2.0976 -177.0976 44.5569 166.4703 -76.2017 -77.5321 44.3813 161.7093 168.9481 -69.1385 48.1895 -62.2248 176.0878 57.7777 176.8217 55.1343 -63.1758 59.24 -62.4474 179.2425 -16.8317 160.9316 161.2089 -21.0278 -1.9485 176.8737 179.9735 -1.2043 177.7653 -2.406 -3.0123 176.8164 7.6773 -173.7319 -171.5269 7.064 48.4833 -129.3299 170.736 -7.0772 -70.7016 111.4852 -179.6737 -1.3096 0.4996 178.8636 0.5312 -178.5275 -179.6461 1.2952 179.6564 -1.7662 -2.6953 175.882 179.8242 0.1197 1.2857 -178.4188 1.675 -179.2805 -177.1474 1.8972 -177.3141 2.8048 2.3042 -177.5769 -0.1821 179.9461 -179.833 0.2953 -8.1251 171.7628 173.1849 -6.9272 0.1804 -179.7464 -179.9491 0.1241 58.3661 179.5682 -59.2213 -121.4776 -0.2754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX 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1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 1 O 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1S|2S 1.13228 0.85932 0.95463 0.86908 1.05660 1.19598 1.21303 0.15986 0.30303 0.43631 1.13249 0.85913 0.97871 0.85359 1.34249 1.11977 0.92494 0.37473 0.19841 0.32535 1.13248 0.85915 0.97841 0.84910 1.27263 1.17981 0.93362 0.34596 0.25043 0.32416 1.17440 0.81362 0.75488 0.45572 0.92162 0.92455 0.72567 -0.11691 0.00243 0.18865 1.17419 0.81415 0.72480 0.60799 0.88465 0.88496 0.93501 0.05813 0.13854 0.24470 1.17423 0.81420 0.72158 0.62341 0.87183 0.90371 0.90989 0.07654 0.17048 0.18682 1.17432 0.81370 0.75063 0.49786 0.91635 0.92395 0.77618 -0.05381 -0.18807 0.22204 1.17428 0.81370 0.73792 0.55400 0.91794 0.89833 0.80820 -0.07046 -0.19047 0.23969 1.17420 0.81416 0.72258 0.66980 0.91846 0.87266 0.91330 0.20529 0.10171 0.19798 1.17426 0.81371 0.75356 0.42166 0.91022 0.94741 0.78971 -0.25230 -0.23977 0.20677 1.17441 0.81384 0.76061 0.34564 0.89848 0.91853 0.76685 -0.17705 -0.11478 0.15316 1.17428 0.81356 0.76588 0.36144 0.94282 0.80352 0.84390 -0.06725 0.09220 0.20527 1.17435 0.81389 0.75185 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2.441584 3.808836 1.437034 2.579071 3.911320 2.480706 0.000000 7.654183 5.210705 7.727613 2.925048 2.537250 1.543376 2.551197 4.348908 0.000000 2.492592 3.700984 4.255744 2.486986 3.893637 5.052022 2.850700 1.439855 5.206862 0.000000 6.657389 5.398869 7.573139 2.554205 2.971433 2.486370 1.493103 3.858889 1.519025 4.343226 0.000000 1.395687 4.095300 3.642731 3.791113 5.050504 6.339368 4.294091 2.472825 6.608407 1.443852 5.786869 0.000000 4.336757 5.163025 6.512282 2.468004 3.865586 4.315866 1.421462 2.833001 3.841847 2.430993 2.520371 3.764018 0.000000 2.281908 3.691730 2.411324 4.411628 5.378368 6.811770 5.245746 2.975832 7.319662 2.546399 6.717432 1.394966 4.975944 0.000000 2.937290 4.903976 5.667265 2.866883 4.392208 5.210992 2.468012 2.476003 5.000315 1.413029 3.821183 2.492603 1.400446 3.812145 0.000000 4.229192 1.263893 2.462238 2.571504 3.018638 4.537599 3.876359 1.504706 5.297112 2.530527 5.124353 2.838186 4.335870 2.572451 3.834832 0.000000 3.650360 2.421595 1.264357 4.003835 4.592044 6.098316 5.154340 2.675809 6.833734 2.993579 6.519479 2.462120 5.283171 1.454909 4.404568 1.581042 0.000000 2.315485 5.051562 3.162415 5.820775 6.833362 8.254309 6.538063 4.392878 8.719690 3.717936 8.027535 2.306820 6.069190 1.457296 4.766490 4.002309 2.666174 0.000000 7.292744 6.706020 8.753046 3.793004 4.292630 3.611620 2.513748 4.982127 2.511839 5.199660 1.364689 6.617410 2.976140 7.685100 4.367307 6.339205 7.649144 8.906213 0.000000 1.424200 5.919222 4.432496 6.042140 7.268603 8.581008 6.465602 4.702192 8.843461 3.643032 7.947535 2.251679 5.713684 2.258682 4.323192 4.739597 3.696636 1.383636 8.654840 0.000000 3.777066 5.726089 3.262348 7.035023 7.872704 9.345990 7.889888 5.601345 9.942082 5.128591 9.365138 3.765475 7.522752 2.649173 6.248539 4.893755 3.348130 1.502875 10.305582 2.591756 0.000000 6.623827 2.541236 5.246093 2.148300 1.108835 2.183648 3.211138 2.923897 2.931386 4.265240 3.594897 5.310586 4.433866 5.508840 4.869749 3.066580 4.613150 6.953087 4.952936 7.475429 7.909568 0.000000 6.447686 2.295830 4.810903 2.163791 1.104029 2.185720 3.372096 2.770131 3.491778 4.150248 3.889546 5.109612 4.554505 5.208162 4.873295 2.772300 4.246613 6.642969 5.140023 7.229861 7.547774 1.737707 0.000000 8.454709 4.544184 7.257634 3.502215 2.169523 1.105474 3.957860 4.732973 2.192444 5.978872 3.458112 7.201274 5.379147 7.537036 6.241270 5.106797 6.667308 8.992640 4.508943 9.429181 9.988124 2.411374 2.572043 0.000000 7.693456 4.702210 7.129632 2.976983 2.186793 1.107211 3.154352 4.236604 2.173466 5.276893 2.707797 6.547290 4.467813 7.047404 5.369636 4.907571 6.390015 8.455125 3.574275 8.744026 9.553148 3.085688 2.458726 1.780112 0.000000 8.664222 6.221991 8.779926 3.989628 3.505743 2.199790 3.484442 5.422779 1.103993 6.240495 2.166626 7.657605 4.671940 8.396211 5.925185 6.364607 7.907320 9.791369 2.614706 9.883346 11.021812 3.889616 4.352580 2.521896 2.544666 0.000000 7.716757 5.142299 7.683111 3.137602 2.748806 2.173269 2.911456 4.440363 1.109783 5.311719 2.168761 6.661635 4.111059 7.326850 5.173125 5.292052 6.815727 8.718189 3.183879 8.871525 9.911163 2.713456 3.800485 2.539227 3.085834 1.785031 0.000000 4.985536 6.237982 7.581368 3.456092 4.738139 4.925184 2.173982 3.926320 4.173842 3.417870 2.713033 4.643827 1.094214 5.932037 2.155020 5.428244 6.341372 6.920637 2.653295 6.403308 8.403414 5.305872 5.492535 5.981764 5.019687 4.815337 4.468211 0.000000 2.601679 5.844003 6.246331 3.960543 5.485883 6.271112 3.459976 3.463594 5.969771 2.171235 4.695507 2.720181 2.175554 4.115116 1.093681 4.700026 4.996593 4.767762 5.024422 4.021578 6.269746 5.942994 5.945657 7.313339 6.388787 6.841330 6.128858 2.493657 0.000000 8.385320 7.494974 9.687249 4.679412 4.919798 3.945766 3.508343 5.956133 2.730656 6.266312 2.141167 7.692907 4.061131 8.731050 5.456706 7.249630 8.622056 9.976576 1.095196 9.746315 11.362335 5.522345 5.768877 4.656386 3.883206 2.370034 3.396485 3.675635 6.097291 0.000000 6.921286 7.156348 8.937241 4.192634 4.973012 4.495000 2.801260 5.166388 3.530835 5.091375 2.168112 6.433298 2.734975 7.612740 4.045177 6.611812 7.772815 8.720883 1.095329 8.316150 10.165863 5.689654 5.748909 5.467349 4.349787 3.705370 4.158382 2.108372 4.504196 1.858921 0.000000 2.126335 7.004491 5.424662 7.019357 8.296272 9.570606 7.323576 5.720841 9.760947 4.566432 8.783226 3.248993 6.438746 3.338048 5.039243 5.823191 4.763916 2.274479 9.391445 1.086048 3.081083 8.517161 8.283894 10.447751 9.709391 10.781387 9.792623 7.008282 4.534569 10.484786 8.960243 0.000000 4.374765 5.563531 3.055786 7.176803 7.898263 9.416820 8.124533 5.763658 10.019569 5.458362 9.572459 4.186949 7.864883 2.973435 6.650131 4.888880 3.359530 2.157688 10.598163 3.310222 1.104387 7.781908 7.592102 9.973236 9.734390 11.114808 9.879887 8.781279 6.759028 11.629582 10.549597 3.842247 0.000000 4.132377 6.807415 4.362896 7.951978 8.874404 10.327686 8.703548 6.517404 10.858210 5.879627 10.192654 4.454244 8.200646 3.542319 6.864158 5.928613 4.411653 2.165804 11.060678 2.754594 1.102910 8.932335 8.583782 11.009208 10.513561 11.934260 10.830434 9.005817 6.724063 12.135002 10.838819 2.833637 1.793610 0.000000 4.372458 5.642139 3.037860 7.153603 7.864445 9.316333 8.097063 5.757678 10.061146 5.450616 9.542813 4.188079 7.846283 2.978042 6.636862 4.918393 3.366318 2.157243 10.503758 3.307043 1.104364 7.969449 7.394398 9.917761 9.435767 11.118479 10.114141 8.770201 6.751589 11.543058 10.394489 3.838007 1.766551 1.793873 0.000000 0.6922213 0.1981417 0.1554786 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= 231 231 231 231 231 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10454 LenP2D= 34041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.36D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 231 231 231 231 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -918.380563672455 -918.490052810241 -0.109489137786 -918.597253720687 -0.107200910445 -916.326461815740 2.270791904947 -918.493634555916 -2.167172740176 -918.657637188845 -0.164002632929 -918.722234328844 -0.064597139999 -918.758586511093 -0.036352182249 -918.759398723018 -0.000812211925 -918.759858880645 -0.000460157627 -918.759892945898 -0.000034065253 -918.759896930039 -0.000003984141 -918.760019361562 -0.000122431524 -918.760019372687 -0.000000011125 -918.760019626276 -0.000000253588 -918.760019766395 -0.000000140119 -918.760019788658 -0.000000022263 -918.760019791222 -0.000000002564 -918.760019791289 -0.000000000067 -918.760019791301 -0.000000000012 -918.760019791341 -0.000000000039 -918.760019791 21 9.157259493778e+02 -5.301056389764e+03 1.886834497727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477185. IVT= 191884 IEndB= 191884 NGot= 2818572288 MDV= 2413920944 LenX= 2413920944 LenY= 2413863859 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.87110252e-01 -1.75692380e+00 3.08105960e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020317871 -0.026804591 -0.000741185 0.026282316 0.054939475 -0.006464478 -0.037677338 0.053656032 0.003539134 0.002182740 0.006576260 -0.002662255 0.001497446 -0.000342373 0.006325935 -0.001793802 0.001728712 0.000362388 0.011628991 -0.000683430 -0.000022307 -0.004936399 0.014286811 0.000293730 0.007467715 -0.001527149 0.000260006 -0.014576544 0.002092094 0.000502923 -0.008163815 0.009588591 -0.001277802 0.045224414 0.001511652 -0.001381198 -0.001409960 -0.005827374 0.000577994 0.012725013 0.004188035 -0.000402549 0.004437137 -0.014313972 0.000195525 0.007216791 -0.053032431 0.004307311 0.008090113 -0.034034053 -0.000486410 -0.024860611 -0.010750334 0.000573085 0.007498910 -0.013031091 0.003195518 -0.036192419 -0.002652818 0.000699891 -0.010945220 0.002381059 0.000062014 -0.004977626 0.006587179 -0.002878361 -0.008239228 0.005811513 -0.002845245 0.001219351 0.006215607 -0.001093644 0.002079062 -0.002092267 0.005332673 0.005628999 -0.004235372 -0.000402788 -0.002291841 0.003413845 -0.007390822 0.006403961 -0.001914785 -0.000691750 -0.005179137 -0.002594204 -0.000180558 0.006087350 0.000342196 -0.000727416 -0.003141945 -0.007299973 0.003046237 -0.004713354 -0.001126069 0.000005612 -0.001293243 0.006368379 -0.002735863 -0.004472185 -0.003642391 -0.000004205 -0.001123511 0.006217236 0.003108858 0.054939475 0.013745455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -918.779035889668 -918.779155179439 -0.000119289771 -918.779156101389 -0.000000921950 -918.779156386659 -0.000000285270 -918.779156914972 -0.000000528314 -918.779156975167 -0.000000060194 -918.779156978582 -0.000000003415 -918.779156978676 -0.000000000094 -918.779156978771 -0.000000000095 -918.779156978768 0.000000000003 -918.779156979 10 9.143437685917e+02 -5.257403257673e+03 1.865888456532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477185. IVT= 191884 IEndB= 191884 NGot= 2818572288 MDV= 2413920944 LenX= 2413920944 LenY= 2413863859 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= 28441 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 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 -18.852725 -18.770648 -18.764930 -10.001696 -9.998267 -9.989344 -9.969643 -9.950554 -9.945927 -9.941535 -9.940731 -9.936388 -9.930371 -9.929229 -9.928200 -9.928100 -9.904981 -9.903718 -9.902280 -9.901915 -9.901023 -1.040765 -0.972934 -0.946500 -0.818468 -0.781251 -0.766089 -0.733770 -0.724418 -0.692309 -0.679604 -0.654847 -0.632806 -0.619614 -0.589999 -0.578211 -0.553132 -0.535435 -0.518592 -0.498547 -0.490055 -0.462283 -0.449928 -0.436107 -0.434776 -0.428936 -0.413825 -0.410478 -0.398749 -0.387976 -0.385007 -0.378875 -0.374458 -0.372001 -0.369937 -0.365102 -0.359151 -0.353470 -0.351090 -0.346618 -0.335599 -0.326555 -0.322459 -0.313010 -0.295598 -0.287795 -0.280568 -0.257337 -0.244127 -0.234585 -0.231190 -0.202421 -0.198967 -0.144661 -0.085936 -0.066383 -0.038770 -0.012266 0.003738 0.046774 0.057266 0.083471 0.089379 0.092934 0.104180 0.108363 0.114488 0.117456 0.122511 0.126898 0.131098 0.136081 0.145204 0.150955 0.153270 0.159864 0.165801 0.167990 0.172892 0.173990 0.176102 0.190975 0.200915 0.204973 0.213141 0.221146 0.223513 0.228146 0.229382 0.235249 0.239391 0.252679 0.254920 0.265028 0.269608 0.273885 0.278925 0.283435 0.288583 0.292915 0.303185 0.307979 0.314755 0.317599 0.319376 0.329810 0.335148 0.341757 0.346480 0.349282 0.363460 0.364510 0.369741 0.372262 0.379736 0.384550 0.386848 0.400030 0.404790 0.416194 0.424076 0.429072 0.434355 0.448503 0.450897 0.457589 0.466686 0.468460 0.485218 0.493400 0.500596 0.507897 0.513459 0.523352 0.527721 0.540938 0.545281 0.561306 0.570930 0.581199 0.603924 0.609368 0.620969 0.631280 0.647131 0.653492 0.661137 0.690342 0.714641 0.732369 0.753777 0.758416 0.789452 0.795016 0.829933 0.831295 0.845548 0.858886 0.877817 0.888660 0.909439 0.913595 0.917738 0.931668 0.949818 0.951779 0.964806 0.977049 0.999196 1.049216 1.063788 1.068194 1.070111 1.089642 1.096502 1.105387 1.111909 1.123699 1.141921 1.146069 1.164334 1.171955 1.181004 1.200420 1.228000 1.231416 1.247384 1.265070 1.274081 1.293818 1.308923 1.360844 1.416043 1.471300 1.693717 1.704980 1.786589 22.255043 22.464043 22.490021 22.522157 22.554678 22.572189 22.581817 22.605470 22.626092 22.646029 22.656285 22.674081 22.684405 22.707871 22.721255 22.754774 22.767489 22.806276 41.498005 41.543564 41.557797 29.115657 29.116204 29.116707 15.954438 15.954017 15.951381 15.955325 15.952137 15.954443 15.952904 15.954712 15.953277 15.950104 15.953219 15.953234 15.955158 15.956536 15.956052 15.956055 15.954978 15.957509 2.489840 2.556635 2.752945 1.517747 1.634285 1.602107 1.536607 1.602228 1.559046 1.683165 1.653320 1.699051 1.506012 1.528531 1.624295 1.551740 1.595221 1.535285 1.590396 1.306227 1.487267 1.409884 1.422730 1.276837 1.330272 1.452596 1.312657 1.371283 1.517490 1.492255 1.443694 1.326720 1.356859 1.903299 1.512710 1.416296 1.443839 1.689125 1.253593 1.439381 1.786247 1.792375 1.201249 1.406390 1.308438 1.366354 1.633512 1.344351 1.243990 2.452194 1.356874 2.372395 1.979509 1.562758 1.624184 1.686344 1.873209 1.644631 2.046211 1.759826 1.233660 1.252865 1.605344 1.417611 1.213099 1.507901 1.239972 1.356309 1.883855 1.546375 1.379030 1.368352 1.150174 1.279998 1.465554 1.829274 1.129289 1.006040 1.483987 1.304577 1.421408 1.474659 1.519733 1.334873 1.462523 1.394371 1.328242 1.289893 1.503446 1.422306 1.489019 1.522284 1.682084 1.601199 1.974492 1.424316 1.648016 1.452562 1.965259 1.577047 1.567284 1.595512 1.687391 1.503505 1.838598 1.831897 2.262962 1.799794 1.803003 1.903456 1.997320 1.661011 1.955307 1.498126 1.715518 1.919207 1.803884 1.914825 1.731740 2.247505 2.076204 2.339672 2.407739 1.673503 2.407973 2.609148 2.236808 2.124862 2.212497 2.384775 2.045752 1.691341 2.841819 2.074243 1.801739 2.106428 1.863570 2.499803 2.381455 2.395142 2.171787 2.478821 2.405791 3.280173 2.365597 2.550683 2.408134 2.512107 2.537935 2.561049 2.373935 2.309889 2.161202 2.413194 2.164068 2.500421 2.562345 2.824469 2.632462 3.070844 2.560136 2.711600 2.952718 2.953815 2.625083 2.912717 3.071703 2.824658 2.791442 2.721422 2.714289 2.847781 2.857081 2.678571 2.757146 2.829736 2.901321 2.878264 2.787728 2.947935 2.837635 2.936633 2.830679 2.828635 2.895109 2.795965 3.058947 3.076330 2.830219 2.943372 2.773610 2.893297 2.912733 5.215083 5.154123 5.390740 57.414848 57.410767 57.408932 57.406324 57.410995 57.408086 57.414397 57.400951 57.402525 57.405089 57.390266 57.391585 57.387561 57.400338 57.391868 57.399792 57.393358 57.386992 105.844119 105.842459 105.840707 9.143437685917D+02 PT2291.600S Fri Aug 4 17:04:25 2017 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 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.180112 -0.109588 -0.125746 0.155357 -0.467120 -0.452693 0.166844 0.116866 -0.590136 0.474761 0.460319 0.064389 -0.415572 -0.027387 -0.486001 -0.219658 -0.173240 0.321726 -0.753119 -0.351590 -0.788437 0.246230 0.255906 0.228046 0.223427 0.222576 0.223748 0.246213 0.275189 0.230929 0.224038 0.278919 0.251015 0.222334 0.251569 0.00000 -9.98934 -9.96964 -9.95055 -9.94593 -9.94154 -9.94073 -9.93639 -9.93037 -9.92923 -9.92820 -9.92810 -9.90498 -9.90372 -9.90228 -9.90192 -9.90102 -1.04076 -0.97293 -0.94650 -0.81847 -0.78125 -0.76609 -0.73377 -0.72442 -0.69231 -0.67960 -0.65485 -0.63281 -0.61961 -0.59000 -0.57821 -0.55313 -0.53543 -0.51859 -0.49855 -0.49005 -0.46228 -0.44993 -0.43611 -0.43478 -0.42894 -0.41382 -0.41048 -0.39875 -0.38798 -0.38501 -0.37888 -0.37446 -0.37200 -0.36994 -0.36510 -0.35915 -0.35347 -0.35109 -0.34662 -0.33560 -0.32655 -0.32246 -0.31301 -0.29560 -0.28780 -0.28057 -0.25734 -0.24413 -0.23458 -0.23119 -0.20242 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13239 0.85925 0.95734 0.89618 1.02636 1.17300 1.21717 0.19381 0.32267 0.44901 1.13256 0.85908 0.98107 0.87259 1.32944 1.09894 0.92635 0.38472 0.22236 0.33840 1.13257 0.85908 0.98201 0.86726 1.25314 1.15943 0.93902 0.35050 0.26468 0.33775 1.17445 0.81364 0.75446 0.48285 0.91264 0.91926 0.71816 -0.11973 -0.01652 0.19227 1.17423 0.81415 0.72318 0.63644 0.87971 0.87931 0.92849 0.07297 0.14026 0.23340 1.17427 0.81423 0.72030 0.64165 0.86224 0.89642 0.90408 0.07690 0.16847 0.18338 1.17435 0.81372 0.74965 0.51856 0.91239 0.91558 0.77112 -0.05921 -0.18893 0.22575 1.17431 0.81373 0.73804 0.55653 0.91101 0.89145 0.80819 -0.08345 -0.17790 0.24330 1.17425 0.81418 0.72099 0.68711 0.91291 0.86181 0.90577 0.20266 0.10343 0.19224 1.17429 0.81375 0.75143 0.45357 0.90313 0.93687 0.78731 -0.23756 -0.23589 0.21145 1.17444 0.81387 0.75990 0.36894 0.89222 0.91158 0.76196 -0.17434 -0.11244 0.16005 1.17436 0.81360 0.76467 0.40132 0.93458 0.79043 0.82937 -0.08211 0.08543 0.20846 1.17438 0.81391 0.75188 0.58298 0.93613 0.93922 0.73617 0.11387 0.11858 0.23258 1.17424 0.81379 0.74362 0.50008 0.90246 0.91530 0.83653 -0.08887 -0.04015 0.25564 1.17433 0.81397 0.74897 0.57335 0.93107 0.94116 0.75726 0.14013 0.16094 0.23379 1.17463 0.81358 0.78258 0.47807 0.91099 0.86687 0.68052 0.21438 0.08960 0.17791 1.17458 0.81362 0.78241 0.41317 0.89686 0.88754 0.69633 0.19794 0.13272 0.17547 1.17437 0.81393 0.75427 0.37446 0.90756 0.90245 0.78040 -0.12974 -0.10519 0.20556 1.17439 0.81415 0.74798 0.65002 0.93616 0.91161 0.77545 0.24886 0.19124 0.28102 1.17444 0.81403 0.76544 0.53856 0.72348 0.95878 0.86262 0.11011 0.12883 0.24917 1.17416 0.81434 0.72314 0.72068 0.87548 0.92457 0.94101 0.16963 0.20180 0.23329 0.50622 0.24729 0.50752 0.23029 0.51408 0.26340 0.51312 0.26683 0.51440 0.26598 0.51002 0.27254 0.51624 0.24213 0.51328 0.21290 0.51293 0.26017 0.51521 0.26686 0.51045 0.21111 0.50513 0.24295 0.51041 0.27005 0.50506 0.24191 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 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.227180 -0.145518 -0.145454 0.168530 -0.482145 -0.441949 0.167015 0.124779 -0.575338 0.441643 0.443821 0.079884 -0.399698 -0.012638 -0.474974 -0.189130 -0.170636 0.321930 -0.730892 -0.325460 -0.778100 0.246498 0.262189 0.222517 0.220053 0.219616 0.217441 0.241629 0.273813 0.226898 0.217931 0.278443 0.251917 0.219535 0.253028 0.00000 5.71640471e-01 -1.81714530e+00 4.57939349e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4530 -4.6187 0.1164 4.8433 -98.5431 -129.9378 -122.8119 12.1848 -0.0989 -0.0708 18.5545 -12.8402 -5.7143 12.1848 -0.0989 -0.0708 -52.8641 -71.4681 -0.8806 27.6997 -33.5241 0.1398 -11.3731 11.7996 4.1611 -2.5620 -6151.9939 -1989.7572 -177.5890 171.6610 -1.9955 80.9088 4.2348 -8.3402 2.6358 -1431.5603 -1233.6329 -352.8897 -24.5093 11.3505 -4.4056 0 -918.779157 8.348E-9 1.29E-4 13.7948345,-9.5463896,-4.248445,9.0590874,-0.0735491,-0.052659 C01 [X(C18H14O3)] 0.5716405 -1.8171453 0.0457939 @ 0.000527590 -0.000213214 0.000051033 0.000215804 0.000101656 -0.000073680 -0.000070556 0.000129027 -0.000296655 -0.000008838 -0.000044970 -0.000028103 -0.000139945 0.000124962 0.000018163 -0.000053470 0.000031032 0.000010813 -0.000060213 0.000025648 0.000028012 -0.000000241 0.000042898 0.000036361 0.000054300 -0.000073701 -0.000005566 0.000040440 -0.000050859 -0.000029169 0.000067967 0.000071198 -0.000007885 -0.000103189 -0.000161268 -0.000130702 0.000025185 -0.000044326 -0.000002353 -0.000003311 0.000022654 -0.000203552 -0.000122193 -0.000018262 0.000017720 -0.000081753 -0.000056741 -0.000086384 0.000128804 0.000033672 0.000837404 -0.000091861 -0.000127509 -0.000078137 0.000056107 -0.000023133 -0.000012668 -0.000447084 0.000212810 0.000026422 0.000032987 0.000086913 0.000011413 -0.000007387 0.000020991 -0.000020891 -0.000036229 -0.000000607 -0.000019041 0.000002918 0.000045830 0.000003561 0.000017657 -0.000021355 0.000051797 0.000046456 -0.000005757 -0.000000609 -0.000014870 0.000014854 -0.000028603 -0.000020807 0.000008939 -0.000037661 -0.000017513 -0.000028656 -0.000021772 0.000038422 -0.000000916 -0.000004667 -0.000000106 -0.000021592 0.000032044 0.000074239 -0.000069998 -0.000008373 -0.000016705 0.000017441 -0.000042195 -0.000049547 -0.000044699 -0.000003906 0.000016938 0.000017036 0.000017829 264.19079999999985 AuxInfo=1/0/N:19,21,6,9,5,13,15,20,11,18,7,4,10,14,8,17,16,12,3,2,1/CRV:1.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:35OO1O1C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s6;s8;s7s9;s1s10;s7;s12;s10s13;s2s8;s3s14s16;s14;s11;s1s18;s18;s5;s5;s6;s6;s9;s9;s13;s15;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000105118 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C18H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:19,21,6,9,5,13,15,20,11,18,7,4,10,14,8,17,16,12,3,2,1/CRV:1.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:35OO1O1C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s6;s8;s7s9;s1s10;s7;s12;s10s13;s2s8;s3s14s16;s14;s11;s1s18;s18;s5;s5;s6;s6;s9;s9;s13;s15;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18805.inp" -scrdir="/scratch/" chk=000105118-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000105118 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000836 0.000130 0.023039 0.005181 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.155468e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1558.3918424850 238 560 238 73 73 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 35 35 35 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 0 264.19079999999985 AuxInfo=1/0/N:19,21,6,9,5,13,15,20,11,18,7,4,10,14,8,17,16,12,3,2,1/CRV:1.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:35OO1O1C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s6;s8;s7s9;s1s10;s7;s12;s10s13;s2s8;s3s14s16;s14;s11;s1s18;s18;s5;s5;s6;s6;s9;s9;s13;s15;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.482192 0.000000 4.692945 2.765788 0.000000 4.976671 2.969764 5.021710 0.000000 6.336350 2.745780 5.332287 1.525634 0.000000 7.536264 4.235526 6.838045 2.580067 1.541060 0.000000 5.199950 4.400259 6.276025 1.440068 2.566837 2.900495 0.000000 3.774777 2.441583 3.808836 1.437034 2.579071 3.911320 2.480705 0.000000 7.654183 5.210705 7.727613 2.925048 2.537250 1.543375 2.551197 4.348907 0.000000 2.492592 3.700984 4.255744 2.486986 3.893637 5.052022 2.850700 1.439855 5.206862 0.000000 6.657390 5.398870 7.573139 2.554206 2.971433 2.486370 1.493104 3.858890 1.519024 4.343227 0.000000 1.395687 4.095300 3.642731 3.791113 5.050504 6.339369 4.294091 2.472826 6.608407 1.443852 5.786870 0.000000 4.336758 5.163025 6.512283 2.468004 3.865586 4.315865 1.421462 2.833001 3.841847 2.430993 2.520371 3.764018 0.000000 2.281907 3.691731 2.411324 4.411627 5.378369 6.811771 5.245746 2.975833 7.319662 2.546399 6.717432 1.394966 4.975945 0.000000 2.937290 4.903976 5.667264 2.866883 4.392209 5.210992 2.468012 2.476004 5.000315 1.413029 3.821184 2.492603 1.400446 3.812144 0.000000 4.229193 1.263894 2.462238 2.571504 3.018639 4.537599 3.876359 1.504706 5.297112 2.530527 5.124353 2.838186 4.335871 2.572451 3.834831 0.000000 3.650360 2.421595 1.264357 4.003835 4.592044 6.098317 5.154340 2.675809 6.833734 2.993579 6.519480 2.462120 5.283171 1.454909 4.404568 1.581042 0.000000 2.315484 5.051562 3.162415 5.820774 6.833362 8.254309 6.538062 4.392878 8.719689 3.717935 8.027535 2.306820 6.069190 1.457296 4.766489 4.002309 2.666174 0.000000 7.292744 6.706020 8.753046 3.793004 4.292630 3.611619 2.513748 4.982127 2.511838 5.199660 1.364688 6.617410 2.976140 7.685100 4.367307 6.339205 7.649144 8.906212 0.000000 1.424200 5.919222 4.432496 6.042140 7.268603 8.581009 6.465602 4.702193 8.843460 3.643032 7.947536 2.251680 5.713684 2.258681 4.323192 4.739597 3.696635 1.383636 8.654841 0.000000 3.777067 5.726089 3.262348 7.035023 7.872704 9.345991 7.889888 5.601346 9.942082 5.128592 9.365139 3.765476 7.522752 2.649173 6.248539 4.893755 3.348130 1.502875 10.305583 2.591756 0.000000 6.623828 2.541236 5.246093 2.148301 1.108836 2.183648 3.211138 2.923897 2.931386 4.265240 3.594898 5.310586 4.433867 5.508840 4.869750 3.066580 4.613150 6.953087 4.952937 7.475430 7.909569 0.000000 6.447687 2.295830 4.810903 2.163792 1.104029 2.185721 3.372097 2.770131 3.491779 4.150249 3.889547 5.109612 4.554505 5.208163 4.873295 2.772301 4.246614 6.642969 5.140023 7.229861 7.547774 1.737708 0.000000 8.454710 4.544184 7.257634 3.502216 2.169523 1.105475 3.957861 4.732973 2.192445 5.978873 3.458112 7.201275 5.379147 7.537036 6.241271 5.106798 6.667309 8.992640 4.508943 9.429181 9.988125 2.411375 2.572044 0.000000 7.693456 4.702210 7.129632 2.976983 2.186792 1.107211 3.154353 4.236603 2.173467 5.276893 2.707797 6.547290 4.467814 7.047404 5.369637 4.907571 6.390015 8.455125 3.574275 8.744026 9.553148 3.085688 2.458726 1.780112 0.000000 8.664223 6.221991 8.779926 3.989628 3.505743 2.199789 3.484443 5.422779 1.103993 6.240495 2.166626 7.657605 4.671940 8.396212 5.925185 6.364608 7.907321 9.791369 2.614706 9.883346 11.021812 3.889616 4.352580 2.521895 2.544666 0.000000 7.716757 5.142298 7.683111 3.137601 2.748806 2.173268 2.911456 4.440362 1.109783 5.311719 2.168761 6.661635 4.111059 7.326850 5.173126 5.292052 6.815727 8.718188 3.183879 8.871525 9.911163 2.713456 3.800485 2.539227 3.085834 1.785031 0.000000 4.985536 6.237982 7.581368 3.456092 4.738139 4.925184 2.173982 3.926320 4.173842 3.417870 2.713034 4.643826 1.094213 5.932037 2.155020 5.428243 6.341372 6.920636 2.653295 6.403308 8.403414 5.305872 5.492536 5.981765 5.019687 4.815338 4.468211 0.000000 2.601679 5.844003 6.246331 3.960543 5.485883 6.271112 3.459976 3.463595 5.969770 2.171235 4.695507 2.720181 2.175554 4.115116 1.093681 4.700026 4.996592 4.767761 5.024422 4.021579 6.269746 5.942994 5.945657 7.313339 6.388787 6.841330 6.128857 2.493657 0.000000 8.385320 7.494974 9.687249 4.679412 4.919798 3.945765 3.508343 5.956132 2.730656 6.266312 2.141166 7.692907 4.061130 8.731050 5.456706 7.249630 8.622056 9.976575 1.095196 9.746315 11.362335 5.522346 5.768877 4.656386 3.883206 2.370035 3.396485 3.675634 6.097290 0.000000 6.921286 7.156348 8.937242 4.192635 4.973013 4.495000 2.801260 5.166388 3.530835 5.091375 2.168112 6.433298 2.734975 7.612741 4.045178 6.611812 7.772816 8.720883 1.095330 8.316151 10.165864 5.689655 5.748910 5.467350 4.349788 3.705371 4.158382 2.108372 4.504196 1.858921 0.000000 2.126336 7.004492 5.424663 7.019358 8.296273 9.570606 7.323576 5.720842 9.760947 4.566433 8.783227 3.248994 6.438747 3.338048 5.039243 5.823191 4.763916 2.274479 9.391445 1.086048 3.081084 8.517162 8.283895 10.447752 9.709391 10.781388 9.792623 7.008282 4.534570 10.484786 8.960243 0.000000 4.374765 5.563531 3.055786 7.176803 7.898264 9.416820 8.124532 5.763658 10.019569 5.458362 9.572459 4.186949 7.864884 2.973434 6.650130 4.888880 3.359530 2.157688 10.598163 3.310222 1.104387 7.781907 7.592102 9.973236 9.734389 11.114808 9.879887 8.781278 6.759028 11.629581 10.549597 3.842247 0.000000 4.132377 6.807415 4.362895 7.951978 8.874405 10.327687 8.703548 6.517405 10.858210 5.879628 10.192655 4.454244 8.200647 3.542318 6.864158 5.928613 4.411652 2.165805 11.060678 2.754594 1.102910 8.932335 8.583782 11.009209 10.513561 11.934260 10.830434 9.005817 6.724063 12.135002 10.838820 2.833637 1.793609 0.000000 4.372458 5.642139 3.037860 7.153603 7.864445 9.316333 8.097063 5.757678 10.061146 5.450616 9.542813 4.188080 7.846283 2.978043 6.636862 4.918392 3.366317 2.157244 10.503757 3.307043 1.104364 7.969449 7.394398 9.917762 9.435767 11.118480 10.114141 8.770201 6.751590 11.543058 10.394489 3.838007 1.766551 1.793873 0.000000 C18H14O3 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 0 264.19079999999985 AuxInfo=1/0/N:19,21,6,9,5,13,15,20,11,18,7,4,10,14,8,17,16,12,3,2,1/CRV:1.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:35OO1O1C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s6;s8;s7s9;s1s10;s7;s12;s10s13;s2s8;s3s14s16;s14;s11;s1s18;s18;s5;s5;s6;s6;s9;s9;s13;s15;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6922213 0.1981417 0.1554786 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= 11935 NPrTT= 61908 LenC2= 10454 LenP2D= 34041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.36D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 231 231 231 231 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -918.412938875389 -918.427239822570 -0.014300947181 -918.013910077257 0.413329745313 -918.511391732091 -0.497481654834 -918.717346048373 -0.205954316282 -918.769539839069 -0.052193790696 -918.776667659012 -0.007127819943 -918.778385099614 -0.001717440602 -918.778890241401 -0.000505141787 -918.778936434691 -0.000046193290 -918.778953829985 -0.000017395294 -918.778957433185 -0.000003603201 -918.779146316773 -0.000188883587 -918.779152596265 -0.000006279492 -918.779149838985 0.000002757280 -918.779152762747 -0.000002923762 -918.779152873172 -0.000000110425 -918.779152874691 -0.000000001519 -918.779152874746 -0.000000000055 -918.779152874795 -0.000000000049 -918.779152874799 -0.000000000005 -918.779152875 21 9.143437829260e+02 -5.257403202716e+03 1.865888424431e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 1.66D+03 3.08D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 2.86D+02 2.20D+00. 105 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.65D+00 9.78D-02. 105 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.13D-03 2.17D-03. 82 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.69D-07 2.88D-05. 17 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.81D-11 3.68D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 6.22D-15 8.95D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 521 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 373.925 -21.981 225.934 2.068 -3.189 95.778 740.178 -101.511 568.771 6.365 -10.914 159.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4301.900S Fri Aug 4 17:22:44 2017 -18.85273 -18.77065 -18.76493 -10.00170 -9.99827 -9.98934 -9.96964 -9.95055 -9.94593 -9.94154 -9.94073 -9.93639 -9.93037 -9.92923 -9.92820 -9.92810 -9.90498 -9.90372 -9.90228 -9.90192 -9.90102 -1.04077 -0.97293 -0.94650 -0.81847 -0.78125 -0.76609 -0.73377 -0.72442 -0.69231 -0.67960 -0.65485 -0.63281 -0.61961 -0.59000 -0.57821 -0.55313 -0.53543 -0.51859 -0.49855 -0.49005 -0.46228 -0.44993 -0.43611 -0.43478 -0.42894 -0.41382 -0.41048 -0.39875 -0.38798 -0.38501 -0.37888 -0.37446 -0.37200 -0.36994 -0.36510 -0.35915 -0.35347 -0.35109 -0.34662 -0.33560 -0.32655 -0.32246 -0.31301 -0.29560 -0.28779 -0.28057 -0.25734 -0.24413 -0.23459 -0.23119 -0.20242 -0.19897 -0.14466 -0.08594 -0.06638 -0.03877 -0.01227 0.00374 0.04677 0.05727 0.08347 0.08938 0.09293 0.10418 0.10836 0.11449 0.11746 0.12251 0.12690 0.13110 0.13608 0.14520 0.15096 0.15327 0.15986 0.16580 0.16799 0.17289 0.17399 0.17610 0.19097 0.20092 0.20497 0.21314 0.22115 0.22351 0.22815 0.22938 0.23525 0.23939 0.25268 0.25492 0.26503 0.26961 0.27389 0.27893 0.28344 0.28858 0.29291 0.30318 0.30798 0.31476 0.31760 0.31938 0.32981 0.33515 0.34176 0.34648 0.34928 0.36346 0.36451 0.36974 0.37226 0.37974 0.38455 0.38685 0.40003 0.40479 0.41620 0.42408 0.42907 0.43435 0.44850 0.45090 0.45759 0.46668 0.46846 0.48522 0.49340 0.50059 0.50790 0.51346 0.52335 0.52772 0.54094 0.54528 0.56131 0.57093 0.58120 0.60392 0.60937 0.62097 0.63128 0.64713 0.65349 0.66114 0.69034 0.71464 0.73237 0.75378 0.75842 0.78945 0.79502 0.82993 0.83129 0.84555 0.85889 0.87782 0.88866 0.90944 0.91359 0.91774 0.93167 0.94982 0.95178 0.96481 0.97705 0.99920 1.04922 1.06379 1.06820 1.07012 1.08964 1.09650 1.10539 1.11191 1.12370 1.14192 1.14607 1.16434 1.17195 1.18101 1.20042 1.22800 1.23142 1.24738 1.26507 1.27408 1.29382 1.30892 1.36084 1.41604 1.47130 1.69372 1.70498 1.78659 22.25504 22.46404 22.49002 22.52216 22.55468 22.57219 22.58182 22.60547 22.62609 22.64603 22.65629 22.67408 22.68441 22.70787 22.72125 22.75477 22.76749 22.80628 41.49800 41.54356 41.55780 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 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.227181 -0.145518 -0.145456 0.168563 -0.482150 -0.441947 0.167033 0.124807 -0.575324 0.441618 0.443778 0.079863 -0.399698 -0.012611 -0.474980 -0.189129 -0.170642 0.321910 -0.730876 -0.325455 -0.778101 0.246496 0.262191 0.222514 0.220050 0.219615 0.217438 0.241627 0.273812 0.226898 0.217929 0.278441 0.251920 0.219536 0.253031 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 O O O C C C C C C C C C C C C C C C C C C -0.227181 -0.145518 -0.145456 0.168563 0.026537 0.000618 0.167033 0.124807 -0.138271 0.441618 0.443778 0.079863 -0.158071 -0.012611 -0.201168 -0.189129 -0.170642 0.321910 -0.286049 -0.047015 -0.053614 0.00000 5.56595161e-01 -1.82199888e+00 3.79169539e-02 3.73924550e+02 -2.19813630e+01 2.25934340e+02 2.06840836e+00 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