Gaussian 09 GINC-KIMIK2019 CBGUSER 000219502 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.1171 0 1 AuxInfo=1/0/N:12,7,8,9,10,11,6,5,3,4,2,1/E:(2,3,4,5)(9,10)/rA:36OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s3;s3;s4;s4;s6;s11;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25865.inp" -scrdir="/scratch/" chk=000219502.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219502 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 16 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 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 31 3 4 5 7 8 13 9 10 14 6 15 16 11 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 32 33 34 35 36 1.4564 0.9773 1.5603 1.5635 1.5439 1.5345 1.5303 1.1207 1.5323 1.5299 1.1218 1.5331 1.106 1.11 1.535 1.1075 1.1106 1.094 1.0938 1.1007 1.1009 1.0948 1.0958 1.095 1.1 1.0941 1.0957 1.0948 1.1014 1.5268 1.1077 1.1079 1.096 1.0959 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 7 7 8 2 2 2 9 9 10 2 2 2 6 6 15 5 5 5 11 11 17 3 3 3 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 6 6 6 12 12 32 11 11 11 34 34 35 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 12 12 12 31 3 4 5 4 5 5 7 8 13 8 13 13 9 10 14 10 14 14 6 15 16 15 16 16 11 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 32 33 32 33 33 34 35 36 35 36 36 110.7764 101.8663 104.9739 108.7269 115.3449 112.313 112.5573 111.0071 112.9144 106.6815 110.1589 107.258 108.5737 111.3021 113.6298 106.0783 110.7559 107.03 107.6494 113.7848 109.4522 108.1725 110.1282 109.3992 105.5601 111.5288 110.2419 109.6525 109.6612 109.672 105.9293 112.254 111.1748 110.216 107.7895 107.4035 107.8175 111.5596 112.1011 110.6769 107.7005 107.4336 107.1373 112.1248 110.3863 111.3075 107.5467 107.4925 107.7917 110.8925 111.9768 111.4951 107.4691 107.1973 107.579 111.6846 109.8191 109.9165 109.7538 109.7063 105.7907 111.6804 111.701 111.1422 107.4027 107.3238 107.3524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 8 8 8 13 13 13 2 2 2 7 7 7 13 13 13 2 2 2 10 10 10 14 14 14 2 2 2 9 9 9 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 32 32 32 33 33 33 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 4 5 7 8 13 7 8 13 7 8 13 9 10 14 9 10 14 9 10 14 6 15 16 6 15 16 6 15 16 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 17 18 11 17 18 11 17 18 12 32 33 12 32 33 12 32 33 34 35 36 34 35 36 34 35 36 162.703 -76.7006 43.9605 -51.9292 -176.2006 64.6114 -164.9874 70.7413 -48.4468 64.2291 -60.0422 -179.2303 -61.4587 172.6829 54.6153 49.7773 -76.081 165.8514 -179.5563 54.5854 -63.4822 -59.3943 176.9303 62.3887 -171.3459 64.9788 -49.5629 56.47 -67.2054 178.253 -68.9349 170.2332 50.7394 56.887 -63.9449 176.5613 174.8795 54.0476 -65.4462 -55.5811 65.3019 -175.1479 179.6841 -59.4328 60.1174 62.5059 -176.6111 -57.0609 -73.0846 46.8018 166.4608 54.3499 174.2363 -66.1046 171.427 -68.6866 50.9724 179.872 -60.0924 60.5019 53.7247 173.7603 -65.6454 -62.9709 57.0647 177.659 168.9221 -69.0067 47.244 -67.7702 54.301 170.5517 47.8216 169.8928 -73.8565 179.1006 57.0999 -58.8915 56.6951 -65.3055 178.703 -59.2326 178.7667 62.7753 60.2425 -60.0636 -179.9356 -177.7193 61.9746 -57.8974 -61.8862 177.8077 57.9357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 216 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 36 36 36 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= 7260 NPrTT= 35304 LenC2= 6955 LenP2D= 23345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.85D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00243 0.00306 0.00310 0.00323 0.00344 0.00410 0.00424 0.00669 0.00771 0.01275 0.02990 0.03290 0.03478 0.03550 0.03625 0.04362 0.04709 0.04780 0.04811 0.05002 0.05092 0.05197 0.05258 0.05271 0.05412 0.05473 0.05494 0.05544 0.05577 0.05619 0.05669 0.05689 0.05700 0.07019 0.07745 0.08233 0.08413 0.09049 0.12040 0.12276 0.12685 0.14816 0.15548 0.15880 0.15990 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16022 0.16028 0.16061 0.16171 0.16355 0.16479 0.16911 0.18178 0.18504 0.19592 0.21870 0.21949 0.22861 0.23731 0.26481 0.27365 0.28581 0.28986 0.29095 0.29402 0.29475 0.29760 0.29891 0.30440 0.31385 0.31546 0.32522 0.32703 0.32820 0.32842 0.33007 0.33136 0.33429 0.33548 0.33708 0.33824 0.34126 0.34135 0.34147 0.34156 0.34224 0.34311 0.34338 0.34345 0.34423 0.34536 0.35130 0.38135 0.51471 RFO step: Lambda=-1.06285919D-07. 1 2 3 0.00137443 0.00000181 0.00000000 0.00000170 0.00000002 0.00000002 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 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 2.83863 1.87347 2.96581 2.98192 2.94102 2.93065 2.92563 2.09325 2.92463 2.93118 2.10523 2.92575 2.09364 2.09029 2.92375 2.09418 2.10103 2.09083 2.09040 2.08273 2.08507 2.09014 2.08998 2.08967 2.08624 2.09038 2.09110 2.08689 2.08316 2.91686 2.09641 2.09563 2.09099 2.09101 2.08903 1.88408 1.77333 1.85268 1.89402 2.01050 1.95943 1.95753 1.95728 2.00804 1.83012 1.91194 1.86166 1.88602 1.96161 2.03250 1.82048 1.93245 1.85698 1.84339 2.02893 1.90958 1.87884 1.89984 1.87865 1.86067 1.95606 1.93742 1.92124 1.89905 1.88696 1.85989 1.95126 1.91341 1.93252 1.87145 1.89987 1.89349 1.96740 1.95246 1.90755 1.88770 1.87260 1.87207 1.94887 1.93178 1.92473 1.89048 1.87386 1.89216 1.90741 1.96093 1.96137 1.87490 1.87334 1.88191 1.97285 1.90301 1.90314 1.91308 1.91420 1.85372 1.93766 1.93837 1.94530 1.87845 1.88047 1.88077 3.13889 -1.03612 1.07115 -1.04477 3.03788 0.96863 -3.03849 1.04416 -1.02509 0.97547 -1.22507 2.98887 -1.13694 2.89076 0.86745 0.81035 -1.44513 2.81475 3.08050 0.82502 -1.19828 -1.07623 3.04688 1.03143 -3.02215 1.10096 -0.91449 0.96488 -1.19520 3.07254 -1.32508 2.88520 0.79663 0.92675 -1.14616 3.04846 2.96397 0.89106 -1.19751 -1.17733 0.95457 3.02520 2.88219 -1.26909 0.80154 0.86040 2.99230 -1.22026 -1.29085 0.81675 2.91049 1.01548 3.12308 -1.06637 3.01023 -1.16535 0.92838 -3.03289 -0.95355 1.17262 0.98090 3.06025 -1.09677 -1.02239 1.05696 -3.10006 3.06306 -1.09264 0.96236 -1.05501 1.07247 3.12747 0.95530 3.08279 -1.14540 -3.12601 1.02481 -0.99212 1.00789 -1.12447 -3.14140 -1.00550 -3.13786 1.12839 1.05102 -1.03830 -3.13567 -3.10545 1.08841 -1.00896 -1.07667 3.11719 1.01982 -0.00005 0.00000 -0.00003 0.00006 -0.00004 0.00003 0.00003 -0.00001 0.00003 0.00004 0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00001 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-0.00042 -0.00055 -0.00054 -0.00057 -0.00069 -0.00069 -0.00045 -0.00057 -0.00057 0.00000 0.00002 0.00001 0.00015 0.00018 0.00016 0.00017 0.00020 0.00018 2.83849 1.87349 2.96583 2.98204 2.94090 2.93069 2.92569 2.09326 2.92466 2.93130 2.10535 2.92568 2.09361 2.09027 2.92381 2.09421 2.10102 2.09083 2.09039 2.08272 2.08499 2.09015 2.08997 2.08961 2.08623 2.09036 2.09108 2.08688 2.08311 2.91686 2.09641 2.09563 2.09099 2.09100 2.08900 1.88414 1.77325 1.85264 1.89407 2.01059 1.95972 1.95724 1.95735 2.00827 1.83006 1.91192 1.86145 1.88596 1.96183 2.03223 1.82059 1.93270 1.85682 1.84319 2.02870 1.90943 1.87917 1.89974 1.87866 1.86087 1.95611 1.93744 1.92125 1.89918 1.88684 1.85979 1.95142 1.91343 1.93240 1.87130 1.89989 1.89355 1.96740 1.95250 1.90757 1.88780 1.87254 1.87197 1.94912 1.93173 1.92459 1.89058 1.87379 1.89208 1.90737 1.96061 1.96168 1.87492 1.87340 1.88189 1.97285 1.90310 1.90301 1.91312 1.91418 1.85373 1.93766 1.93835 1.94528 1.87844 1.88049 1.88081 3.13948 -1.03549 1.07144 -1.04477 3.03766 0.96839 -3.03842 1.04400 -1.02527 0.97561 -1.22516 2.98876 -1.13689 2.89048 0.86749 0.81032 -1.44549 2.81470 3.08069 0.82487 -1.19812 -1.07477 3.04877 1.03300 -3.02077 1.10277 -0.91301 0.96615 -1.19350 3.07391 -1.32595 2.88439 0.79582 0.92623 -1.14661 3.04800 2.96325 0.89041 -1.19817 -1.17698 0.95508 3.02562 2.88228 -1.26885 0.80169 0.86078 2.99284 -1.21981 -1.29145 0.81641 2.90991 1.01493 3.12278 -1.06690 3.00948 -1.16585 0.92765 -3.03647 -0.95733 1.16880 0.97700 3.05614 -1.10091 -1.02611 1.05303 -3.10403 3.06355 -1.09195 0.96295 -1.05499 1.07271 3.12760 0.95551 3.08320 -1.14509 -3.12644 1.02426 -0.99266 1.00732 -1.12516 3.14110 -1.00595 -3.13844 1.12782 1.05101 -1.03828 -3.13566 -3.10530 1.08859 -1.00879 -1.07650 3.11739 1.02000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000015 0.006564 0.001374 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.907783e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 31 3 4 5 7 8 13 9 10 14 6 15 16 11 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 32 33 34 35 36 1.5021 0.9914 1.5694 1.578 1.5563 1.5508 1.5482 1.1077 1.5476 1.5511 1.114 1.5482 1.1079 1.1061 1.5472 1.1082 1.1118 1.1064 1.1062 1.1021 1.1034 1.1061 1.106 1.1058 1.104 1.1062 1.1066 1.1043 1.1024 1.5435 1.1094 1.109 1.1065 1.1065 1.1055 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 2 7 7 8 2 2 2 9 9 10 2 2 2 6 6 15 5 5 5 11 11 17 3 3 3 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 6 6 6 12 12 32 11 11 11 34 34 35 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 12 12 12 31 3 4 5 4 5 5 7 8 13 8 13 13 9 10 14 10 14 14 6 15 16 15 16 16 11 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 32 33 32 33 33 34 35 36 35 36 36 107.9498 101.6043 106.1509 108.5194 115.1933 112.2671 112.1582 112.144 115.0521 104.858 109.5461 106.6654 108.0611 112.3919 116.4539 104.3056 110.721 106.3969 105.6185 116.2494 109.4109 107.6496 108.8525 107.6387 106.6086 112.0737 111.0062 110.0788 108.8077 108.1147 106.564 111.7989 109.6301 110.7251 107.226 108.8544 108.4892 112.7237 111.8677 109.2945 108.1572 107.2922 107.2618 111.6623 110.683 110.2787 108.3165 107.3642 108.413 109.2868 112.3532 112.3783 107.4236 107.3342 107.8256 113.0362 109.0342 109.0416 109.6112 109.6755 106.2105 111.0198 111.0607 111.4576 107.6271 107.7428 107.7604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 8 8 8 13 13 13 2 2 2 7 7 7 13 13 13 2 2 2 10 10 10 14 14 14 2 2 2 9 9 9 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 32 32 32 33 33 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 4 5 7 8 13 7 8 13 7 8 13 9 10 14 9 10 14 9 10 14 6 15 16 6 15 16 6 15 16 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 17 18 11 17 18 11 17 18 12 32 33 12 32 33 12 32 33 34 35 36 34 35 36 34 35 179.8454 -59.3655 61.3726 -59.8611 174.0574 55.4982 -174.0926 59.8259 -58.7333 55.8901 -70.1914 171.2494 -65.142 165.6284 49.7015 46.4296 -82.8 161.2731 176.4998 47.2702 -68.6567 -61.6635 174.5731 59.0966 -173.1565 63.0801 -52.3965 55.2836 -68.4798 176.0436 -75.9213 165.3096 45.6434 53.0991 -65.67 174.6639 169.8231 51.054 -68.6121 -67.456 54.6931 173.3314 165.1374 -72.7135 45.9248 49.2971 171.4462 -69.9155 -73.96 46.7966 166.7586 58.1829 178.9396 -61.0984 172.4737 -66.7696 53.1924 -173.7719 -54.6341 67.1863 56.2014 175.3391 -62.8404 -58.5787 60.5591 -177.6205 175.5007 -62.6036 55.1391 -60.4478 61.448 179.1906 54.7348 176.6306 -65.6268 -179.1074 58.7172 -56.8444 57.748 -64.4274 180.0111 -57.6108 -179.7862 64.6522 60.2189 -59.4904 -179.6607 -177.9293 62.3614 -57.8089 -61.6889 178.6018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:12,7,8,9,10,11,6,5,3,4,2,1/E:(2,3,4,5)(9,10)/rA:36OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s3;s3;s4;s4;s6;s11;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456428 0.000000 2.343133 1.560296 0.000000 2.396309 1.563464 2.639592 0.000000 2.438951 1.543856 2.578206 2.584527 0.000000 2.969128 2.577367 3.955100 3.072959 1.533052 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13228 0.85948 0.93656 0.92976 1.11672 1.32425 1.02283 0.33005 0.52568 0.29627 1.17452 0.81385 0.74058 0.51485 0.89987 0.89378 0.69926 -0.00069 -0.06863 -0.07452 1.17432 0.81406 0.72314 0.58020 0.88114 0.86980 0.86836 0.13947 0.04070 0.01915 1.17434 0.81407 0.72404 0.56816 0.88716 0.86075 0.86691 0.06466 0.07320 0.06576 1.17424 0.81411 0.71862 0.66372 0.86308 0.90733 0.90965 0.06257 0.19902 0.22141 1.17428 0.81418 0.72243 0.62160 0.87133 0.90136 0.88996 0.05622 0.17500 0.13541 1.17421 0.81427 0.72408 0.69656 0.91729 0.86789 0.93780 0.22691 0.14812 0.25544 1.17421 0.81426 0.72331 0.69970 0.92249 0.92550 0.87658 0.23126 0.22826 0.14216 1.17421 0.81426 0.72306 0.70255 0.88131 0.91805 0.92516 0.15385 0.24035 0.23571 1.17421 0.81425 0.72340 0.70079 0.92231 0.92164 0.88079 0.23808 0.21405 0.14459 1.17428 0.81425 0.72382 0.60936 0.85806 0.89551 0.90780 0.04201 0.16175 0.17627 1.17422 0.81433 0.72614 0.67442 0.89197 0.91173 0.91658 0.17020 0.21022 0.22231 0.51315 0.25460 0.51469 0.28539 0.51497 0.26891 0.51209 0.26663 0.51529 0.27100 0.51851 0.32916 0.51789 0.28335 0.51622 0.27467 0.50709 0.22412 0.51905 0.27049 0.51673 0.26390 0.51495 0.26805 0.51654 0.27248 0.50905 0.23609 0.51616 0.27250 0.51498 0.27133 0.51814 0.25933 0.51720 0.26949 0.49610 0.19369 0.51434 0.28530 0.51429 0.28317 0.51508 0.27092 0.51495 0.27024 0.51519 0.26268 -1.5703 -0.6011 -0.9038 1.9089 -78.2011 -79.6968 -80.6679 -0.5538 -2.9201 -1.2976 1.3208 -0.1749 -1.1459 -0.5538 -2.9201 -1.2976 7.6370 1.5177 15.3395 -0.7381 6.2491 1.3193 -8.2791 0.4573 3.7768 -0.7355 -2361.7591 -944.8598 -527.5684 7.3364 31.7121 2.2507 -4.7540 14.3986 -6.8553 -551.2142 -484.6333 -253.2447 0.9243 8.6968 0.2647 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 0 148.1171 AuxInfo=1/0/N:12,7,8,9,10,11,6,5,3,4,2,1/E:(2,3,4,5)(9,10)/rA:36OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s3;s3;s4;s4;s6;s11;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.502137 0.000000 2.380753 1.569438 0.000000 2.462738 1.577964 2.657344 0.000000 2.482668 1.556320 2.595448 2.600885 0.000000 3.077003 2.636394 4.010493 3.129963 1.548241 0.000000 2.852843 2.589035 1.550835 4.020828 3.057029 4.462658 0.000000 3.824134 2.630155 1.548175 3.222358 3.255005 4.720878 2.531500 0.000000 3.012930 2.597265 3.050196 1.547647 3.978687 4.600650 4.480729 3.599275 0.000000 3.887308 2.660194 3.475203 1.551113 3.073446 3.520543 4.873214 3.354293 2.549489 0.000000 4.448499 3.991920 5.151826 4.589993 2.567334 1.547181 5.321350 5.676313 6.098465 4.694258 0.000000 5.455778 5.211257 6.523277 5.558763 3.952352 2.577845 6.741464 7.113287 7.027641 5.640861 1.543537 0.000000 2.484649 2.140493 1.107702 2.823952 3.498301 4.758111 2.148814 2.164995 2.625904 3.848683 6.036939 7.317806 0.000000 2.527883 2.144713 3.527445 1.114039 2.839892 2.794293 4.704543 4.270171 2.147023 2.139509 4.296336 5.001181 3.677046 0.000000 3.442657 2.189901 2.858950 2.907929 1.107906 2.175558 3.436912 2.947553 4.299279 2.817887 2.803683 4.243690 3.861344 3.348235 0.000000 2.684943 2.165539 2.744876 3.536207 1.106132 2.158341 2.591731 3.529366 4.757585 4.125213 2.738088 4.182312 3.697402 3.785800 1.775262 0.000000 3.527167 2.937121 4.406136 2.832563 2.203456 1.108191 5.162837 4.954005 4.311671 2.943850 2.174255 2.796453 5.051020 2.326263 2.537476 3.091959 0.000000 2.725296 2.868420 4.286901 3.418622 2.194336 1.111815 4.609060 5.286108 4.701199 4.178543 2.167851 2.785787 4.868016 2.862679 3.100630 2.534531 1.779530 0.000000 3.490705 2.993531 2.214413 4.468079 2.893066 4.303083 1.106418 2.744598 5.198236 5.072616 4.864991 6.350599 3.085930 5.119469 3.072256 2.209221 5.094991 4.610272 0.000000 3.730137 3.528351 2.186642 4.814192 4.128635 5.561119 1.106194 2.813761 5.005202 5.628267 6.404204 7.838466 2.416576 5.587821 4.397895 3.671317 6.226124 5.698936 1.781215 0.000000 2.409128 2.737477 2.197618 4.223705 3.202757 4.356134 1.102133 3.497393 4.670954 5.315321 5.239808 6.535704 2.547903 4.686252 3.879082 2.614200 5.147932 4.238725 1.796386 1.792101 0.000000 4.223862 2.985270 2.221261 3.005556 3.793983 5.097744 3.501880 1.103373 3.123704 2.884104 6.162432 7.505318 2.473701 4.114851 3.428671 4.311490 5.095728 5.686771 3.821755 3.742851 4.372613 0.000000 4.224583 2.877022 2.212644 3.525228 2.940541 4.370555 2.905754 1.106055 4.270693 3.334968 5.080705 6.551777 3.099525 4.476005 2.313200 3.201131 4.629919 5.112757 2.688798 3.358724 3.868906 1.789245 0.000000 4.560114 3.564592 2.179803 4.253949 4.177421 5.695380 2.649540 1.105969 4.415851 4.424307 6.568223 8.048865 2.556929 5.305248 3.882842 4.238377 6.013491 6.214540 2.861850 2.486561 3.708677 1.779340 1.781153 0.000000 3.624056 2.982314 2.885463 2.209408 4.367615 5.255778 4.362655 3.062628 1.105804 2.803943 6.678228 7.746461 2.358947 3.087147 4.496000 5.071472 5.031216 5.487914 5.090454 4.689984 4.766907 2.400214 3.878409 3.725348 0.000000 2.598363 2.752649 3.126685 2.195663 4.244175 4.843419 4.322679 4.043975 1.103990 3.514247 6.374526 7.274251 2.465480 2.531783 4.788180 4.846241 4.722679 4.706424 5.187074 4.793014 4.292979 3.782043 4.814654 4.735489 1.791342 0.000000 3.900405 3.544614 4.136846 2.192156 4.782360 5.158280 5.580690 4.547364 1.106183 2.806412 6.645894 7.405219 3.716338 2.435651 5.050501 5.658641 4.657637 5.244614 6.268007 6.107014 5.743621 3.913097 5.148700 5.374668 1.782293 1.792737 0.000000 4.622824 3.589216 4.439587 2.182721 4.069288 4.252639 5.890117 4.315372 2.752532 1.106561 5.416886 6.146297 4.638837 2.446766 3.864244 5.148535 3.462973 4.818654 6.155226 6.610085 6.279647 3.668038 4.366608 5.339323 3.085980 3.777209 2.551286 0.000000 4.178347 2.918779 3.896394 2.220004 2.733625 2.928706 5.089027 3.760777 3.525539 1.104333 3.856185 4.771940 4.501915 2.504928 2.298955 3.802234 2.290133 3.783519 5.068242 5.951968 5.507825 3.519635 3.419855 4.844963 3.847052 4.382747 3.803416 1.782092 0.000000 4.379237 3.011165 3.316686 2.218811 3.485814 4.269296 4.737378 2.731928 2.851249 1.102359 5.332343 6.429679 3.696111 3.087370 2.999422 4.410478 3.854118 4.998554 4.907367 5.334985 5.381002 2.065150 2.728310 3.709999 2.658939 3.856442 3.220981 1.779482 1.783276 0.000000 0.991398 2.038918 3.265204 2.603312 2.651943 2.699731 3.757643 4.606072 3.307449 3.986557 4.098658 4.872678 3.405640 2.227612 3.679939 2.980629 3.057378 2.092300 4.259956 4.686727 3.247943 4.918931 4.886191 5.433319 4.129905 2.932176 3.985104 4.590149 4.157312 4.689967 0.000000 5.049705 4.281992 5.287839 4.783018 2.792821 2.178077 5.538904 5.504323 6.325128 4.546341 1.109372 2.182354 6.255533 4.663285 2.571381 3.056826 2.527136 3.084855 4.959152 6.571310 5.669039 5.948211 4.741116 6.380675 6.773804 6.759774 6.857966 5.283932 3.576934 5.039765 4.832877 0.000000 4.518776 4.225748 5.178243 5.142333 2.777844 2.177869 5.017584 5.793529 6.586586 5.418443 1.108961 2.182876 6.097903 4.945243 3.119948 2.485210 3.087813 2.520040 4.451403 6.064646 4.850820 6.449860 5.202797 6.558953 7.108296 6.738752 7.259598 6.247745 4.667787 5.950092 4.282560 1.774089 0.000000 5.300381 5.365579 6.725129 5.761715 4.278504 2.848612 6.863496 7.525710 7.128711 6.105247 2.198203 1.106504 7.419546 5.078619 4.810794 4.414864 3.165441 2.601977 6.583411 7.959573 6.483264 7.944097 7.091436 8.447523 7.938373 7.219064 7.500999 6.583015 5.369919 6.964315 4.602879 3.108883 2.547136 0.000000 5.756288 5.404720 6.806183 5.433742 4.284808 2.843564 7.253188 7.300635 6.878158 5.334397 2.198729 1.106515 7.545182 4.793652 4.470089 4.760598 2.609466 3.149029 6.937993 8.352084 7.117116 7.535515 6.755727 8.306256 7.631111 7.230584 7.101405 5.662277 4.442113 6.193937 5.114763 2.551377 3.109607 1.786128 0.000000 6.424821 6.136928 7.349924 6.562977 4.765468 3.540494 7.444531 7.850031 8.058886 6.542025 2.202942 1.105467 8.210779 6.067055 4.928675 4.857036 3.810884 3.802598 6.925537 8.518580 7.266115 8.296327 7.186398 8.734892 8.728057 8.325552 8.457485 7.067103 5.600851 7.256476 5.893620 2.527586 2.532294 1.786599 1.786808 0.000000 1.1276382 0.5253576 0.4568764 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= 166 166 166 166 166 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 7260 NPrTT= 35304 LenC2= 6936 LenP2D= 23209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.82D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -507.660986337084 -507.783778855192 -0.122792518109 -508.066586327037 -0.282807471845 -508.069066961084 -0.002480634047 -508.072872816811 -0.003805855727 -508.072954370777 -0.000081553966 -508.072958388118 -0.000004017341 -508.073073892923 -0.000115504805 -508.073074170687 -0.000000277764 -508.073074193801 -0.000000023114 -508.073074243050 -0.000000049249 -508.073074243405 -0.000000000355 -508.073074243478 -0.000000000072 -508.073074243484 -0.000000000006 -508.073074243 14 5.057616045638e+02 -2.803221941444e+03 9.780868787156e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288936. IVT= 105310 IEndB= 105310 NGot= 939524096 MDV= 838648481 LenX= 838648481 LenY= 838619816 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.17804100e-01 -2.36495775e-01 -3.55575379e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 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 1 1 1 1 1 0.007696009 0.009332046 0.021598002 0.002110160 -0.001053614 -0.000685261 0.005155817 -0.004117788 0.002097040 -0.002177478 -0.001467479 -0.001204671 0.004526869 0.003827714 -0.005523227 0.001329146 0.000645269 -0.004758131 0.000087019 0.001438707 0.009639129 0.006084886 -0.004526064 -0.004313840 0.001215777 0.001191840 0.006761970 0.000494401 -0.004553711 -0.005656005 -0.000506809 0.000912812 0.000904923 -0.006019288 0.001518421 -0.001146340 -0.006881954 0.003569514 -0.003253774 0.004340897 0.003252223 -0.002983559 -0.002026264 -0.001354879 -0.000217656 -0.001333833 -0.002424422 0.001552222 -0.001188347 -0.000165080 -0.000214438 -0.004809544 0.000578033 0.000921608 -0.004500916 0.004192035 -0.005410422 0.007081062 0.003249444 -0.003040494 0.000334496 -0.000246689 0.000672294 0.003696162 0.005546092 -0.002222169 -0.005606651 0.003275383 -0.003185651 0.005316251 0.003975311 -0.000578164 0.005196777 0.000897332 -0.004908403 -0.000104996 0.001063943 0.002619501 -0.000562697 -0.007874060 -0.000369626 0.000317566 -0.007052683 0.000593907 -0.005828523 0.001179653 -0.003685359 -0.002198456 -0.005878560 0.000227272 -0.008859352 -0.004867181 0.003193403 0.001182308 -0.000814623 -0.000759204 0.001153528 0.000303817 0.000749844 0.000646382 0.000188545 0.006781736 0.000508721 -0.006313588 -0.002435197 -0.005869125 0.002572287 -0.001761260 0.021598002 0.004334676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -508.083337738731 -508.083350983715 -0.000013244984 -508.083350873466 0.000000110249 -508.083351028020 -0.000000154554 -508.083351029548 -0.000000001528 -508.083351029767 -0.000000000219 -508.083351029775 -0.000000000007 -508.083351030 7 5.052338573249e+02 -2.780768185055e+03 9.672018779238e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288936. IVT= 105310 IEndB= 105310 NGot= 939524096 MDV= 838648481 LenX= 838648481 LenY= 838619816 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= 14196 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 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 -18.743236 -9.946625 -9.900393 -9.892848 -9.892047 -9.892001 -9.884817 -9.882158 -9.879958 -9.876648 -9.873176 -9.865126 -0.910521 -0.735703 -0.712570 -0.694848 -0.657347 -0.610060 -0.603303 -0.597189 -0.550428 -0.526938 -0.514458 -0.464861 -0.428437 -0.419792 -0.409635 -0.403192 -0.381812 -0.366875 -0.365816 -0.362396 -0.343819 -0.338631 -0.335739 -0.329699 -0.324134 -0.315926 -0.303876 -0.299724 -0.293899 -0.291554 -0.286738 -0.280045 -0.278639 -0.266496 -0.260600 -0.245729 -0.205634 0.046707 0.075526 0.080342 0.088462 0.095924 0.110890 0.114375 0.118394 0.122420 0.126885 0.136027 0.143359 0.144470 0.152860 0.154990 0.160777 0.164560 0.172194 0.177242 0.178907 0.185071 0.186496 0.191023 0.193035 0.201217 0.207024 0.212574 0.216869 0.220751 0.232531 0.235529 0.243251 0.246098 0.258302 0.270471 0.277032 0.290526 0.296379 0.301504 0.308206 0.322323 0.327555 0.340979 0.342556 0.347174 0.356678 0.359863 0.380272 0.397044 0.406663 0.415470 0.422059 0.432653 0.447897 0.459964 0.470292 0.475489 0.495639 0.502572 0.515010 0.532230 0.542046 0.569760 0.601439 0.604415 0.686334 0.715750 0.732595 0.744049 0.780457 0.836019 0.869687 0.896842 0.919257 0.936876 0.954841 0.968417 0.985866 0.995782 1.012654 1.029299 1.038301 1.049788 1.068192 1.083010 1.090138 1.095501 1.116774 1.118753 1.122140 1.140082 1.151192 1.181220 1.185315 1.193078 1.201913 1.238810 1.251607 1.267088 1.274676 1.309398 1.323943 1.357288 1.397476 1.448155 1.506094 1.761421 22.465023 22.547995 22.577814 22.617168 22.640391 22.649506 22.668430 22.676853 22.692266 22.702754 22.713994 41.568766 29.117871 15.961697 15.959010 15.958005 15.958659 15.958607 15.956187 15.957638 15.956577 15.956739 15.956576 15.956592 2.469271 1.441017 1.339134 1.354770 1.396720 1.366752 1.388414 1.428498 1.414570 1.244991 1.283476 1.527296 1.116297 1.033349 0.964495 1.069117 0.974615 1.035634 1.052178 1.075383 1.084119 1.108607 1.057246 1.111346 1.112053 1.155916 1.288597 1.247837 1.192282 1.229284 1.208776 1.287485 1.071535 1.684101 1.378563 1.556636 2.212407 1.441047 1.173797 1.058329 1.323184 1.103166 1.276299 1.108464 1.043004 1.043372 1.128951 1.040846 0.999072 1.107891 1.098740 1.136313 1.051432 1.188847 1.033780 1.054654 1.172747 1.194242 1.105985 1.191255 1.171819 1.162222 1.111795 1.311804 1.147754 1.320517 1.250390 1.441059 1.517583 1.256116 1.636501 1.463894 1.285982 1.508099 1.479633 1.560261 1.619799 1.515623 1.354322 1.568655 1.260366 1.301908 1.679012 1.648149 1.926152 1.944670 2.163788 2.628912 1.959851 2.312318 1.808153 2.213448 2.271166 2.218086 2.348697 2.126707 2.247319 1.888445 1.873454 2.054870 1.930310 2.062178 1.892211 1.984322 2.216308 2.270871 2.350701 2.841935 3.087662 3.006477 2.929997 3.070615 3.190503 2.935289 3.065024 2.953514 2.911670 2.798027 2.580186 2.851528 2.760150 2.639005 2.840185 2.695247 2.626474 2.672870 2.686897 2.612723 2.694847 2.655343 2.611914 2.744168 2.622692 2.759249 2.742816 2.751374 2.817653 2.764613 2.776976 2.711673 2.838763 2.964566 2.916867 5.103385 57.421200 57.415405 57.406422 57.401434 57.393081 57.396718 57.396617 57.384682 57.380706 57.381539 57.387453 105.846121 5.052338573249D+02 PT2003S 2017-11-28T00:41:47.000+01:00 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 O 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 H H H H H -0.473881 0.407121 -0.110332 -0.099046 -0.533775 -0.361767 -0.762571 -0.737747 -0.768519 -0.734098 -0.363107 -0.712127 0.232243 0.199915 0.216125 0.221283 0.213711 0.152329 0.198757 0.209112 0.268800 0.210454 0.219373 0.217001 0.210987 0.254859 0.211347 0.213683 0.222525 0.213304 0.310203 0.200355 0.202540 0.213999 0.214811 0.222135 0.00000 -9.89200 -9.88482 -9.88216 -9.87996 -9.87665 -9.87318 -9.86513 -0.91052 -0.73570 -0.71257 -0.69485 -0.65735 -0.61006 -0.60330 -0.59719 -0.55043 -0.52694 -0.51446 -0.46486 -0.42844 -0.41979 -0.40964 -0.40319 -0.38181 -0.36687 -0.36582 -0.36240 -0.34382 -0.33863 -0.33574 -0.32970 -0.32413 -0.31593 -0.30388 -0.29972 -0.29390 -0.29155 -0.28674 -0.28004 -0.27864 -0.26650 -0.26060 -0.24573 -0.20563 0.04671 0.07553 0.08034 0.08846 0.09592 0.11089 0.11437 0.11839 0.12242 0.12688 0.13603 0.14336 0.14447 0.15286 0.15499 0.16078 0.16456 0.17219 0.17724 0.17891 0.18507 0.18650 0.19102 0.19303 0.20122 0.20702 0.21257 0.21687 0.22075 0.23253 0.23553 0.24325 0.24610 0.25830 0.27047 0.27703 0.29053 0.29638 0.30150 0.30821 0.32232 0.32755 0.34098 0.34256 0.34717 0.35668 0.35986 0.38027 0.39704 0.40666 0.41547 0.42206 0.43265 0.44790 0.45996 0.47029 0.47549 0.49564 0.50257 0.51501 0.53223 0.54205 0.56976 0.60144 0.60442 0.68633 0.71575 0.73259 0.74405 0.78046 0.83602 0.86969 0.89684 0.91926 0.93688 0.95484 0.96842 0.98587 0.99578 1.01265 1.02930 1.03830 1.04979 1.06819 1.08301 1.09014 1.09550 1.11677 1.11875 1.12214 1.14008 1.15119 1.18122 1.18531 1.19308 1.20191 1.23881 1.25161 1.26709 1.27468 1.30940 1.32394 1.35729 1.39748 1.44816 1.50609 1.76142 22.46502 22.54799 22.57781 22.61717 22.64039 22.64951 22.66843 22.67685 22.69227 22.70275 22.71399 41.56877 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 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 -18.74324 -9.94663 -9.90039 -9.89285 -9.89205 -9.89200 -9.88482 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-0.39310 0.29267 -0.52606 -0.66170 -0.00688 -0.00374 -1.13539 -0.18222 -0.06895 0.28956 0.22013 0.06725 -0.15331 0.33069 -0.30009 -0.19667 -0.04864 -0.22843 0.17972 -0.61320 0.01173 -0.92097 -0.31105 0.57945 -0.19051 -0.34564 0.13716 -0.40010 -0.12960 -0.51778 0.07596 0.37381 -0.09717 -0.10770 0.38273 -0.62325 0.24393 0.10100 -0.19707 -0.05250 0.43591 -0.10484 -0.10174 0.79129 0.31411 0.35779 -0.04368 -0.96483 0.12988 -0.34526 -0.93016 0.08077 -0.04065 0.23666 -0.13413 0.03683 0.12199 0.00500 0.01110 -0.30630 1.70962 -0.82228 0.80567 -0.31548 -0.00290 0.27937 -0.88743 -0.17655 0.05701 0.90677 -0.80702 0.69800 0.02809 -0.18493 0.07845 -0.11226 0.29859 -0.11603 0.03249 -0.15636 -0.07363 0.02700 0.05870 -0.06319 -0.05397 -0.00903 -0.06430 0.04345 0.06511 -0.00354 0.05842 0.00949 -0.03064 0.00047 0.00499 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13238 0.85940 0.94305 0.93969 1.17167 1.25851 0.99822 0.39260 0.47543 0.30540 1.17459 0.81382 0.73969 0.54762 0.89430 0.88612 0.68058 0.01630 -0.04837 -0.06180 1.17434 0.81406 0.72350 0.58635 0.87794 0.86150 0.86950 0.11843 0.02639 0.02291 1.17437 0.81408 0.72316 0.58298 0.88020 0.85478 0.86485 0.03692 0.08294 0.08821 1.17427 0.81412 0.71956 0.66467 0.85543 0.90699 0.90602 0.06041 0.19075 0.20027 1.17430 0.81420 0.72176 0.62650 0.86112 0.89740 0.89428 0.05717 0.17480 0.15717 1.17425 0.81429 0.72277 0.71115 0.91360 0.85994 0.93179 0.23480 0.14733 0.25690 1.17425 0.81430 0.72263 0.70843 0.91301 0.92053 0.87170 0.23182 0.22854 0.15118 1.17424 0.81428 0.72193 0.71153 0.87340 0.90974 0.92310 0.14995 0.22708 0.23964 1.17424 0.81429 0.72222 0.71344 0.92068 0.91149 0.87492 0.24566 0.20214 0.15455 1.17431 0.81426 0.72377 0.61408 0.85095 0.89555 0.90247 0.04004 0.16259 0.17394 1.17426 0.81436 0.72464 0.68594 0.88296 0.90585 0.91116 0.16711 0.21067 0.22260 0.51701 0.24802 0.51738 0.29876 0.51353 0.29126 0.51363 0.25771 0.51581 0.27850 0.51447 0.31613 0.51270 0.28466 0.51183 0.28192 0.50798 0.22938 0.51523 0.27239 0.51187 0.27564 0.51076 0.27450 0.51244 0.27691 0.50852 0.24594 0.51125 0.28348 0.51055 0.27995 0.51410 0.26213 0.51402 0.25642 0.49147 0.19345 0.51385 0.29111 0.51384 0.28687 0.51088 0.27877 0.51089 0.27929 0.51120 0.27053 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 O 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 H H H H H -0.476341 0.357143 -0.074934 -0.102495 -0.492488 -0.378696 -0.766813 -0.736396 -0.744893 -0.733641 -0.351950 -0.699546 0.234971 0.183865 0.195207 0.228657 0.205687 0.169396 0.202639 0.206248 0.262636 0.212382 0.212488 0.214740 0.210645 0.245533 0.205270 0.209505 0.223765 0.229556 0.315077 0.195044 0.199295 0.210353 0.209814 0.218274 0.00000 -4.73748325e-01 -3.80541566e-01 -3.74104305e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2041 -0.9672 -0.9509 1.8138 -78.5706 -79.1596 -80.7735 -0.3509 -2.9416 -2.1900 0.9306 0.3417 -1.2723 -0.3509 -2.9416 -2.1900 8.2676 -0.6798 12.4535 0.7868 6.5195 0.1410 -7.9352 -2.7623 3.2631 -0.6739 -2460.9124 -972.4529 -515.3058 -0.1340 27.6957 -2.7370 -11.8971 7.5445 -22.8486 -570.4318 -499.1727 -255.9125 -1.2001 6.0111 -3.1563 0 -508.083351 6.639E-9 2.216E-5 0.6918985,0.2540135,-0.9459119,-0.2608747,-2.1869963,-1.6282391 C01 [X(C11H24O1)] -0.4737483 -0.3805416 -0.3741043 @ 0.000018051 -0.000008671 -0.000040153 -0.000025565 0.000116959 -0.000031259 -0.000059584 -0.000055934 0.000051731 0.000010824 -0.000009269 0.000027041 0.000015866 0.000001503 0.000025048 0.000064421 -0.000008173 -0.000008997 0.000015534 0.000019525 0.000003880 0.000026490 -0.000037748 -0.000024237 0.000042658 0.000019537 -0.000007502 0.000011691 0.000000742 -0.000033364 -0.000033843 -0.000004365 -0.000023196 -0.000011254 -0.000016155 0.000001358 0.000003027 0.000035958 -0.000007135 -0.000007526 -0.000017834 0.000006972 -0.000010989 -0.000022762 0.000016962 -0.000025397 -0.000010517 -0.000000351 0.000008808 -0.000019445 0.000020388 -0.000009382 0.000003705 0.000002917 0.000008080 0.000028170 -0.000001216 -0.000019457 0.000012556 -0.000011660 -0.000016103 -0.000008765 0.000002335 -0.000011649 0.000033627 0.000002275 -0.000003068 0.000016679 -0.000006948 -0.000013869 0.000004584 -0.000013022 -0.000003491 -0.000019025 0.000021660 -0.000001651 0.000000161 0.000007530 0.000003325 0.000006295 -0.000002071 0.000019635 0.000003042 0.000003500 -0.000001499 -0.000006944 0.000006277 -0.000011256 0.000002838 -0.000014867 0.000000558 -0.000002083 -0.000003879 -0.000006214 -0.000005650 0.000002256 0.000002933 -0.000011482 0.000010731 0.000003304 -0.000014138 0.000005801 0.000009058 -0.000012318 0.000004421 0.000007534 -0.000014600 0.000006776 148.1171 AuxInfo=1/0/N:12,7,8,9,10,11,6,5,3,4,2,1/E:(2,3,4,5)(9,10)/rA:36OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s3;s3;s4;s4;s6;s11;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000219502 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,7,8,9,10,11,6,5,3,4,2,1/E:(2,3,4,5)(9,10)/rA:36OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s3;s3;s4;s4;s6;s11;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24152.inp" -scrdir="/scratch/" chk=000219502-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219502 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 16 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 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000260 0.000069 0.078396 0.023216 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.329583e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 800.2490970670 168 384 168 49 49 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 36 36 36 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 0 148.1171 AuxInfo=1/0/N:12,7,8,9,10,11,6,5,3,4,2,1/E:(2,3,4,5)(9,10)/rA:36OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s3;s3;s4;s4;s6;s11;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.502137 0.000000 2.380753 1.569438 0.000000 2.462738 1.577964 2.657344 0.000000 2.482668 1.556320 2.595448 2.600885 0.000000 3.077004 2.636395 4.010494 3.129963 1.548241 0.000000 2.852843 2.589036 1.550836 4.020828 3.057030 4.462659 0.000000 3.824134 2.630155 1.548175 3.222358 3.255006 4.720879 2.531501 0.000000 3.012930 2.597265 3.050196 1.547646 3.978687 4.600650 4.480730 3.599275 0.000000 3.887308 2.660193 3.475202 1.551113 3.073446 3.520543 4.873214 3.354292 2.549488 0.000000 4.448499 3.991920 5.151827 4.589993 2.567334 1.547181 5.321350 5.676314 6.098465 4.694258 0.000000 5.455779 5.211257 6.523277 5.558764 3.952352 2.577845 6.741464 7.113288 7.027641 5.640862 1.543537 0.000000 2.484648 2.140493 1.107702 2.823952 3.498302 4.758111 2.148814 2.164995 2.625904 3.848683 6.036939 7.317806 0.000000 2.527883 2.144712 3.527444 1.114039 2.839892 2.794294 4.704543 4.270170 2.147023 2.139508 4.296336 5.001181 3.677045 0.000000 3.442657 2.189901 2.858950 2.907929 1.107907 2.175559 3.436912 2.947553 4.299279 2.817887 2.803683 4.243691 3.861344 3.348235 0.000000 2.684943 2.165539 2.744876 3.536207 1.106133 2.158342 2.591731 3.529366 4.757585 4.125213 2.738089 4.182312 3.697402 3.785800 1.775262 0.000000 3.527167 2.937121 4.406136 2.832562 2.203455 1.108190 5.162837 4.954005 4.311671 2.943850 2.174255 2.796453 5.051020 2.326263 2.537477 3.091959 0.000000 2.725296 2.868420 4.286900 3.418621 2.194335 1.111814 4.609060 5.286107 4.701198 4.178542 2.167851 2.785788 4.868016 2.862679 3.100630 2.534531 1.779530 0.000000 3.490705 2.993531 2.214414 4.468079 2.893067 4.303083 1.106418 2.744598 5.198236 5.072616 4.864992 6.350599 3.085930 5.119469 3.072257 2.209221 5.094991 4.610272 0.000000 3.730136 3.528351 2.186643 4.814191 4.128635 5.561119 1.106194 2.813761 5.005201 5.628267 6.404205 7.838467 2.416575 5.587820 4.397894 3.671317 6.226123 5.698936 1.781215 0.000000 2.409127 2.737477 2.197618 4.223704 3.202756 4.356134 1.102133 3.497393 4.670953 5.315320 5.239808 6.535704 2.547902 4.686251 3.879081 2.614199 5.147931 4.238725 1.796386 1.792101 0.000000 4.223862 2.985270 2.221261 3.005556 3.793983 5.097744 3.501880 1.103372 3.123704 2.884103 6.162432 7.505318 2.473701 4.114851 3.428671 4.311490 5.095728 5.686770 3.821755 3.742851 4.372613 0.000000 4.224583 2.877022 2.212644 3.525229 2.940541 4.370555 2.905754 1.106055 4.270693 3.334968 5.080705 6.551778 3.099525 4.476004 2.313200 3.201131 4.629919 5.112756 2.688798 3.358724 3.868906 1.789245 0.000000 4.560115 3.564592 2.179803 4.253949 4.177422 5.695381 2.649540 1.105969 4.415851 4.424307 6.568223 8.048866 2.556929 5.305248 3.882842 4.238377 6.013491 6.214540 2.861850 2.486561 3.708677 1.779341 1.781153 0.000000 3.624056 2.982314 2.885462 2.209408 4.367615 5.255779 4.362656 3.062627 1.105804 2.803942 6.678228 7.746461 2.358947 3.087147 4.496000 5.071472 5.031216 5.487913 5.090454 4.689984 4.766907 2.400213 3.878410 3.725349 0.000000 2.598363 2.752649 3.126685 2.195663 4.244175 4.843419 4.322680 4.043975 1.103990 3.514247 6.374526 7.274251 2.465480 2.531782 4.788180 4.846241 4.722679 4.706423 5.187074 4.793014 4.292979 3.782043 4.814654 4.735490 1.791343 0.000000 3.900406 3.544614 4.136846 2.192157 4.782360 5.158280 5.580691 4.547364 1.106183 2.806412 6.645895 7.405219 3.716338 2.435651 5.050501 5.658642 4.657638 5.244614 6.268007 6.107014 5.743621 3.913097 5.148700 5.374669 1.782293 1.792738 0.000000 4.622823 3.589216 4.439586 2.182722 4.069288 4.252639 5.890118 4.315372 2.752532 1.106561 5.416886 6.146297 4.638837 2.446765 3.864244 5.148535 3.462973 4.818653 6.155226 6.610085 6.279646 3.668038 4.366608 5.339323 3.085980 3.777209 2.551286 0.000000 4.178347 2.918779 3.896395 2.220005 2.733625 2.928706 5.089027 3.760777 3.525539 1.104333 3.856185 4.771940 4.501915 2.504929 2.298956 3.802234 2.290132 3.783519 5.068242 5.951968 5.507825 3.519635 3.419856 4.844963 3.847052 4.382747 3.803416 1.782092 0.000000 4.379237 3.011165 3.316685 2.218811 3.485815 4.269296 4.737379 2.731928 2.851249 1.102359 5.332343 6.429679 3.696111 3.087369 2.999422 4.410478 3.854117 4.998553 4.907368 5.334985 5.381001 2.065150 2.728310 3.709999 2.658938 3.856442 3.220981 1.779482 1.783276 0.000000 0.991399 2.038919 3.265204 2.603311 2.651942 2.699730 3.757643 4.606072 3.307449 3.986557 4.098658 4.872677 3.405640 2.227612 3.679939 2.980629 3.057377 2.092299 4.259956 4.686727 3.247943 4.918931 4.886191 5.433320 4.129906 2.932176 3.985105 4.590148 4.157312 4.689967 0.000000 5.049705 4.281991 5.287839 4.783018 2.792820 2.178077 5.538904 5.504323 6.325128 4.546341 1.109371 2.182354 6.255533 4.663284 2.571382 3.056826 2.527136 3.084854 4.959152 6.571310 5.669039 5.948211 4.741116 6.380675 6.773804 6.759774 6.857966 5.283931 3.576934 5.039765 4.832877 0.000000 4.518776 4.225747 5.178243 5.142332 2.777843 2.177869 5.017584 5.793529 6.586586 5.418442 1.108961 2.182876 6.097903 4.945242 3.119948 2.485210 3.087813 2.520040 4.451403 6.064647 4.850820 6.449860 5.202797 6.558953 7.108296 6.738752 7.259598 6.247744 4.667787 5.950092 4.282559 1.774088 0.000000 5.300381 5.365578 6.725129 5.761714 4.278504 2.848611 6.863496 7.525710 7.128711 6.105246 2.198202 1.106504 7.419545 5.078619 4.810794 4.414864 3.165441 2.601977 6.583411 7.959573 6.483263 7.944097 7.091436 8.447523 7.938372 7.219064 7.500999 6.583014 5.369919 6.964314 4.602879 3.108883 2.547136 0.000000 5.756289 5.404720 6.806184 5.433743 4.284808 2.843564 7.253189 7.300636 6.878159 5.334397 2.198728 1.106515 7.545183 4.793653 4.470090 4.760599 2.609467 3.149030 6.937994 8.352085 7.117116 7.535515 6.755727 8.306257 7.631111 7.230584 7.101406 5.662277 4.442113 6.193937 5.114763 2.551376 3.109606 1.786128 0.000000 6.424822 6.136928 7.349925 6.562977 4.765468 3.540494 7.444531 7.850032 8.058887 6.542025 2.202942 1.105467 8.210779 6.067056 4.928676 4.857036 3.810884 3.802599 6.925538 8.518580 7.266115 8.296328 7.186398 8.734893 8.728058 8.325552 8.457485 7.067104 5.600852 7.256476 5.893620 2.527586 2.532294 1.786600 1.786808 0.000000 C11H24O 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 0 148.1171 AuxInfo=1/0/N:12,7,8,9,10,11,6,5,3,4,2,1/E:(2,3,4,5)(9,10)/rA:36OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s3;s3;s4;s4;s6;s11;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1276384 0.5253576 0.4568763 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= 7260 NPrTT= 35304 LenC2= 6936 LenP2D= 23209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.82D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -507.687380207465 -507.801568501462 -0.114188293998 -508.074700513463 -0.273132012000 -508.078203078099 -0.003502564637 -508.083080675316 -0.004877597217 -508.083169135652 -0.000088460336 -508.083173117550 -0.000003981898 -508.083379877233 -0.000206759683 -508.083380222865 -0.000000345632 -508.083380253510 -0.000000030645 -508.083380310268 -0.000000056758 -508.083380310696 -0.000000000427 -508.083380310773 -0.000000000078 -508.083380310776 -0.000000000003 -508.083380311 14 5.052337365109e+02 -2.780768056061e+03 9.672018421722e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289224. IVT= 105598 IEndB= 105598 NGot= 939524096 MDV= 838648193 LenX= 838648193 LenY= 838619528 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= 14196 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103193950. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 5.83D-15 1.00D-09 XBig12= 1.04D+02 1.44D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 5.83D-15 1.00D-09 XBig12= 7.22D+00 3.71D-01. 108 vectors produced by pass 2 Test12= 5.83D-15 1.00D-09 XBig12= 1.48D-02 1.08D-02. 107 vectors produced by pass 3 Test12= 5.83D-15 1.00D-09 XBig12= 1.62D-06 9.76D-05. 38 vectors produced by pass 4 Test12= 5.83D-15 1.00D-09 XBig12= 6.34D-11 8.70D-07. 3 vectors produced by pass 5 Test12= 5.83D-15 1.00D-09 XBig12= 2.69D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 472 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.863 1.430 121.756 1.339 0.269 111.255 191.428 3.064 188.269 1.490 -1.018 191.403 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1886.500S 2017-11-28T00:49:51.000+01:00 -18.74325 -9.94663 -9.90040 -9.89284 -9.89205 -9.89200 -9.88481 -9.88216 -9.87995 -9.87665 -9.87318 -9.86513 -0.91053 -0.73570 -0.71257 -0.69485 -0.65735 -0.61006 -0.60330 -0.59719 -0.55043 -0.52694 -0.51446 -0.46486 -0.42844 -0.41979 -0.40964 -0.40319 -0.38181 -0.36687 -0.36582 -0.36240 -0.34382 -0.33863 -0.33574 -0.32970 -0.32413 -0.31593 -0.30388 -0.29972 -0.29390 -0.29156 -0.28674 -0.28004 -0.27864 -0.26650 -0.26060 -0.24573 -0.20564 0.04671 0.07552 0.08034 0.08846 0.09592 0.11088 0.11438 0.11839 0.12242 0.12689 0.13604 0.14336 0.14447 0.15286 0.15499 0.16077 0.16456 0.17219 0.17724 0.17890 0.18507 0.18649 0.19102 0.19303 0.20122 0.20702 0.21257 0.21687 0.22075 0.23253 0.23553 0.24325 0.24610 0.25831 0.27047 0.27703 0.29054 0.29638 0.30150 0.30820 0.32233 0.32755 0.34098 0.34256 0.34717 0.35668 0.35987 0.38027 0.39705 0.40667 0.41547 0.42205 0.43265 0.44790 0.45995 0.47029 0.47550 0.49564 0.50257 0.51501 0.53222 0.54206 0.56976 0.60142 0.60441 0.68631 0.71575 0.73260 0.74400 0.78045 0.83602 0.86969 0.89684 0.91926 0.93688 0.95484 0.96843 0.98586 0.99578 1.01265 1.02930 1.03830 1.04979 1.06819 1.08301 1.09014 1.09550 1.11678 1.11875 1.12214 1.14008 1.15119 1.18122 1.18531 1.19308 1.20191 1.23881 1.25160 1.26708 1.27467 1.30941 1.32393 1.35729 1.39747 1.44815 1.50609 1.76141 22.46502 22.54800 22.57781 22.61717 22.64039 22.64950 22.66843 22.67685 22.69226 22.70276 22.71399 41.56876 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 O 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 H H H H H -0.476310 0.356490 -0.074899 -0.102128 -0.491980 -0.378789 -0.766823 -0.736336 -0.745076 -0.733601 -0.351961 -0.699567 0.234993 0.183840 0.195117 0.228605 0.205687 0.169393 0.202648 0.206259 0.262659 0.212373 0.212488 0.214729 0.210674 0.245567 0.205297 0.209480 0.223729 0.229553 0.315080 0.195049 0.199301 0.210360 0.209822 0.218279 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.161230 0.356490 0.160094 0.081711 -0.068259 -0.003710 -0.095257 -0.096746 -0.083537 -0.070839 0.042390 -0.061106 0.00000 4.67091312e-01 4.01411059e-01 -3.60247048e-01 1.36862842e+02 1.43024272e+00 1.21755880e+02 1.33875156e+00 2.68595849e-01 1.11255268e+02 -10.1419 -0.0005 0.0004 0.0004 5.4826 15.1320 50.1519 59.9323 83.3531 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.4915 59.8843 83.3521 96.2894 116.8139 142.9376 185.1292 191.9283 214.1814 232.2013 242.8407 259.9167 265.9057 279.2664 293.3785 307.7913 329.0905 342.1003 351.9408 382.2217 413.0345 445.5723 506.9520 522.0592 559.7451 673.9577 727.0062 771.0647 849.5739 860.5592 896.8416 903.9047 916.5102 923.9190 946.2851 948.0427 956.6142 982.8875 995.3851 1044.3843 1073.1988 1087.9802 1102.5858 1114.5947 1143.9607 1149.7585 1166.6725 1179.4150 1198.6642 1222.4203 1245.3490 1273.5204 1287.3220 1295.0865 1307.4755 1312.6032 1331.3263 1343.7075 1346.7039 1372.0936 1376.9394 1378.9871 1389.0996 1393.1885 1401.1123 1448.3401 1462.9936 1468.8695 1471.7111 1473.9863 1477.9808 1478.5051 1480.8205 1484.3925 1486.4147 1490.1758 1499.0082 1501.9004 2922.4234 2946.9412 2967.1409 2972.1146 2977.0132 2978.6527 2980.0412 2985.4244 2989.9508 2996.7338 2998.4226 3022.7433 3048.1152 3061.0594 3065.1587 3067.5868 3068.5904 3071.8907 3072.3874 3083.7496 3088.1114 3102.2708 3102.8984 3546.2837 1.6554 2.7629 2.5604 2.5805 2.0225 2.3167 1.2824 2.7405 2.1280 1.2714 1.6751 1.1343 1.1345 1.9410 2.0881 2.5224 1.0625 2.6773 2.5801 2.3846 2.6599 2.8021 3.5426 2.7464 2.6284 2.9666 1.1251 1.3304 2.1958 2.4243 1.8421 1.7386 1.2771 1.1952 1.7955 1.4654 1.3531 1.5749 2.0828 2.6122 2.3653 1.6551 2.0249 2.1002 2.2231 2.1047 2.2600 1.8251 2.1085 1.4248 1.4115 1.4415 1.2694 1.1063 1.3406 1.3840 1.3783 1.3556 1.5148 1.3993 1.2604 1.2343 1.2206 1.2226 1.2006 1.0766 1.0704 1.0525 1.0539 1.0573 1.0446 1.0524 1.0482 1.0477 1.0779 1.0516 1.0528 1.0505 1.0818 1.0619 1.0593 1.0365 1.0365 1.0360 1.0389 1.0561 1.0403 1.0827 1.0946 1.1015 1.1012 1.0989 1.0988 1.0979 1.1007 1.0992 1.0968 1.0987 1.0994 1.0968 1.0986 1.0654 0.0024 0.0058 0.0105 0.0141 0.0163 0.0279 0.0259 0.0595 0.0575 0.0404 0.0582 0.0451 0.0473 0.0892 0.1059 0.1408 0.0678 0.1846 0.1883 0.2053 0.2674 0.3278 0.5364 0.4410 0.4852 0.7939 0.3504 0.4660 0.9338 1.0578 0.8730 0.8369 0.6320 0.6011 0.9473 0.7760 0.7295 0.8964 1.2158 1.6787 1.6051 1.1543 1.4504 1.5373 1.7141 1.6393 1.8124 1.4958 1.7849 1.2544 1.2898 1.3774 1.2394 1.0933 1.3502 1.4049 1.4393 1.4421 1.6187 1.5521 1.4079 1.3829 1.3877 1.3982 1.3887 1.3306 1.3499 1.3380 1.3449 1.3534 1.3444 1.3555 1.3543 1.3601 1.4031 1.3759 1.3938 1.3961 5.4435 5.4332 5.4948 5.3947 5.4123 5.4156 5.4357 5.5456 5.4793 5.7289 5.7984 5.9299 6.0280 6.0665 6.0825 6.0872 6.1063 6.1112 6.0999 6.1557 6.1770 6.2190 6.2317 7.8943 0.2506 0.2162 0.4627 0.2375 1.8326 0.0322 0.0345 0.0254 0.7346 0.9826 3.4822 0.6660 1.8742 1.1740 2.5540 6.4396 122.4653 12.3250 7.9353 0.9559 1.5814 5.5678 6.9541 3.4881 1.6472 2.3481 7.2534 4.5425 7.2997 17.5552 3.6829 3.2992 1.3397 3.3047 17.6601 27.5036 4.3870 10.4585 20.6291 2.9092 3.1668 23.2078 17.9249 2.7716 1.3743 8.8176 4.0731 12.9599 3.4052 1.1952 24.3478 7.6033 6.5629 1.5046 1.4390 1.7990 5.7060 5.6795 2.4920 7.1451 29.7884 8.8880 13.2956 26.6478 19.6377 5.0695 1.3975 9.4534 2.7351 2.6550 12.1029 3.8917 2.4777 9.9632 15.4399 7.5179 4.0027 25.4445 37.7913 19.7169 41.7446 36.3306 26.8020 31.4853 16.9692 51.3645 39.8108 14.3444 3.2043 12.4469 43.2188 10.2018 12.0260 111.5916 95.0816 57.0622 48.6544 37.9538 19.1978 43.3952 13.4762 3.1712 8 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 1 1 1 1 1 -0.03 -0.02 0.01 0.00 -0.02 0.01 -0.01 0.00 -0.02 0.03 -0.02 0.00 0.00 -0.04 0.04 -0.01 0.04 -0.04 -0.01 -0.01 -0.06 -0.02 0.05 -0.01 0.05 0.01 0.04 0.00 -0.02 0.00 0.01 -0.09 0.12 -0.01 0.10 -0.07 0.00 -0.02 0.00 0.05 -0.03 -0.02 -0.01 -0.15 0.03 0.03 -0.02 0.14 0.01 0.00 -0.24 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