Gaussian 09 GINC-KIMIK2034 CBGUSER 000209566 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 126.0917 1 1 AuxInfo=1/0/N:9,8,5,6,3,4,7,10,2,1/E:(3,4)(5,6)/CRV:9.4/rA:28ON4CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s2;s1s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8138.inp" -scrdir="/scratch/" chk=000209566.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 000209566 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 16 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 28 3 4 7 9 5 11 12 6 13 14 8 15 16 8 17 18 10 19 20 21 22 23 24 25 26 27 1.4238 0.9855 1.538 1.5352 1.5336 1.512 1.5313 1.116 1.1136 1.528 1.1213 1.1148 1.53 1.114 1.1093 1.5298 1.1091 1.1146 1.5398 1.1172 1.116 1.1116 1.1095 1.1086 1.1073 1.1042 1.108 1.1105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 3 4 4 7 2 2 2 5 5 11 2 2 2 6 6 13 3 3 3 8 8 15 4 4 4 8 8 17 2 2 2 10 10 19 5 5 5 6 6 21 2 2 2 23 23 24 1 1 1 7 7 26 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 28 4 7 9 7 9 9 5 11 12 11 12 12 6 13 14 13 14 14 8 15 16 15 16 16 8 17 18 17 18 18 10 19 20 19 20 20 6 21 22 21 22 22 23 24 25 24 25 25 7 26 27 26 27 27 111.698 109.7353 107.5767 109.7564 109.8257 110.4019 109.4964 112.1992 108.5162 109.3743 109.3996 110.2442 106.9527 112.2667 109.2295 108.444 110.8135 110.3997 105.4327 111.6693 108.6897 111.1643 109.9173 110.4646 104.6884 111.8854 111.2452 108.5298 110.5456 109.8768 104.4754 114.1455 108.6692 109.2056 108.8718 109.2634 106.3984 111.0609 109.8928 110.4856 109.9277 110.4343 104.8652 111.2215 111.5577 111.9466 106.6474 107.2645 107.9406 109.3571 111.4463 104.3405 110.1895 112.8077 108.5938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 4 4 4 7 7 7 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 7 7 7 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 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 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 26 27 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 10 19 20 10 19 20 10 19 20 23 24 25 23 24 25 23 24 25 8 15 16 8 15 16 8 15 16 8 17 18 8 17 18 8 17 18 6 21 22 6 21 22 6 21 22 5 21 22 5 21 22 5 21 22 1 26 27 1 26 27 1 26 27 99.2582 -22.8164 -139.8184 54.9324 -66.065 177.5929 174.3789 53.3815 -62.9607 -66.5588 172.4438 56.1016 -54.8331 -178.1637 67.4163 -172.8919 63.7774 -50.6426 66.27 -57.0606 -171.4806 179.1022 -59.1882 56.4862 -61.509 60.2006 175.875 59.8736 -178.4168 -62.7424 58.8322 177.7691 -61.1487 -62.2583 56.6786 177.7608 176.7074 -64.3557 56.7265 -55.3948 -176.8199 68.4713 65.0924 -56.3327 -171.0415 -177.5618 61.0132 -53.6956 55.2726 -68.919 176.6772 177.7105 53.5189 -60.8849 -65.8597 169.9487 55.5449 54.0145 175.8682 -68.8906 174.7259 -63.4204 51.8208 -70.2451 51.6086 166.8498 -53.9979 -175.8313 68.9367 70.584 -51.2494 -166.4814 -174.6221 63.5445 -51.6875 67.8893 -169.2845 -47.7386 -53.7085 69.1176 -169.3365 -169.5262 -46.7 74.8458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4545 LenP2D= 16135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.73D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00297 0.00359 0.00471 0.00505 0.00541 0.00591 0.00650 0.01853 0.02125 0.03753 0.03824 0.04100 0.04183 0.04603 0.04640 0.04714 0.04847 0.04911 0.05078 0.05286 0.05584 0.05686 0.05814 0.05925 0.06251 0.06322 0.07178 0.08021 0.08183 0.08253 0.08299 0.08391 0.08548 0.08895 0.09458 0.11328 0.12029 0.12127 0.12506 0.13523 0.13767 0.15641 0.15864 0.15939 0.16127 0.16497 0.16830 0.20602 0.24864 0.26248 0.26835 0.27772 0.28186 0.28516 0.29001 0.29531 0.30188 0.31094 0.31872 0.31906 0.32027 0.32112 0.32143 0.32180 0.32244 0.32411 0.32517 0.32596 0.32655 0.32701 0.32767 0.32909 0.32972 0.33244 0.33397 0.41715 0.44956 0.50474 RFO step: Lambda=-1.03583005D-07. 1 2 0.00095552 0.00000056 0.00000034 0.00000012 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 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 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 2.76585 1.86924 2.93521 2.94713 2.92928 2.87642 2.90502 2.08834 2.08695 2.89997 2.07896 2.08901 2.92063 2.08930 2.09010 2.91966 2.09032 2.08923 2.89329 2.08356 2.08782 2.08502 2.09409 2.07322 2.07755 2.08140 2.09585 2.09460 1.93729 1.89654 1.86953 1.92631 1.91285 1.93173 1.92563 1.98025 1.84236 1.86093 1.92969 1.94891 1.89639 1.96526 1.84986 1.83668 1.99108 1.92132 1.89135 1.95580 1.86486 1.93404 1.92744 1.92994 1.84768 1.94784 1.94130 1.86269 1.93563 1.92616 1.84617 2.02773 1.85200 1.86464 1.92493 1.89162 1.89895 1.93259 1.91789 1.91364 1.92559 1.91064 1.86217 1.91164 1.89677 1.90333 1.91265 1.90784 1.93148 1.89231 1.95304 1.93778 1.85261 1.94682 1.88012 2.88598 0.84862 -1.25275 0.93609 -1.17956 3.08872 3.00124 0.88558 -1.12931 -1.18510 2.98243 0.96753 -0.95816 3.13669 1.13493 -2.99574 1.09911 -0.90265 1.15971 -1.02863 -3.03038 2.80661 -1.33031 0.69375 -1.42206 0.72420 2.74827 0.70933 2.85559 -1.40353 0.95856 3.04761 -1.12858 -1.14163 0.94742 3.05441 3.02134 -1.17280 0.93419 -0.94710 -3.06045 1.21776 1.11878 -0.99456 -2.99954 -3.05071 1.11913 -0.88584 0.99351 -1.17833 3.09918 3.10281 0.93097 -1.07470 -1.04995 3.06140 1.05573 0.92835 3.05999 -1.18173 3.00518 -1.14637 0.89510 -1.23880 0.89283 2.93430 -0.95407 -3.08120 1.15778 1.22095 -0.90618 -2.95038 -3.02221 1.13385 -0.91036 0.96484 3.06586 -1.17412 -1.14283 0.95818 3.00139 3.06325 -1.11892 0.92428 0.00007 0.00002 0.00001 -0.00009 0.00006 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00006 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00005 -0.00001 0.00008 -0.00002 0.00005 0.00005 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00012 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00007 0.00007 -0.00006 -0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00005 0.00002 0.00002 0.00004 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 0.00003 0.00000 0.00001 0.00001 0.00008 0.00001 -0.00008 -0.00006 0.00007 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00004 0.00000 0.00001 0.00000 -0.00005 0.00007 0.00004 -0.00007 0.00006 0.00004 -0.00014 -0.00059 -0.00074 -0.00054 -0.00014 -0.00015 -0.00013 -0.00018 -0.00019 -0.00017 -0.00012 -0.00014 -0.00011 -0.00001 0.00001 0.00004 0.00003 0.00004 0.00008 -0.00005 -0.00004 0.00000 -0.00058 -0.00060 -0.00066 -0.00062 -0.00064 -0.00070 -0.00057 -0.00059 -0.00065 0.00049 0.00052 0.00049 0.00052 0.00056 0.00053 0.00049 0.00053 0.00050 0.00016 0.00016 0.00017 0.00014 0.00014 0.00015 0.00017 0.00017 0.00018 0.00017 0.00021 0.00020 0.00011 0.00015 0.00014 0.00012 0.00016 0.00015 -0.00005 -0.00007 -0.00004 -0.00005 -0.00007 -0.00004 -0.00008 -0.00009 -0.00006 -0.00011 -0.00010 -0.00014 -0.00017 -0.00016 -0.00020 -0.00016 -0.00014 -0.00018 -0.00007 0.00005 -0.00005 -0.00008 0.00004 -0.00007 -0.00006 0.00006 -0.00005 0.00019 0.00001 0.00004 -0.00036 0.00020 0.00003 -0.00007 0.00002 -0.00002 0.00000 -0.00005 0.00002 0.00002 0.00000 0.00002 0.00000 0.00002 0.00003 -0.00017 -0.00003 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00000 -0.00003 -0.00002 0.00011 -0.00022 0.00006 0.00002 0.00025 -0.00026 0.00015 -0.00032 0.00006 -0.00014 0.00014 0.00017 0.00009 -0.00033 -0.00006 0.00022 0.00004 0.00010 0.00005 -0.00007 0.00013 -0.00005 0.00002 -0.00006 0.00004 -0.00003 0.00009 -0.00015 -0.00003 0.00003 0.00010 -0.00036 0.00009 -0.00010 0.00007 0.00015 0.00017 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00001 -0.00010 0.00002 0.00007 -0.00010 -0.00002 0.00013 -0.00005 0.00015 -0.00009 -0.00004 -0.00008 0.00012 -0.00145 -0.00145 -0.00164 0.00108 0.00105 0.00099 0.00130 0.00127 0.00121 0.00153 0.00150 0.00144 -0.00107 -0.00087 -0.00099 -0.00116 -0.00095 -0.00108 -0.00135 -0.00115 -0.00127 -0.00013 -0.00021 -0.00001 -0.00022 -0.00030 -0.00010 -0.00027 -0.00036 -0.00016 0.00029 0.00012 0.00033 0.00072 0.00055 0.00076 0.00047 0.00030 0.00051 -0.00041 -0.00048 -0.00057 -0.00044 -0.00052 -0.00061 -0.00012 -0.00019 -0.00028 0.00048 0.00047 0.00040 0.00017 0.00016 0.00009 0.00034 0.00034 0.00026 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0.00141 0.00137 0.00133 -0.00108 -0.00086 -0.00095 -0.00114 -0.00091 -0.00100 -0.00141 -0.00118 -0.00127 -0.00070 -0.00081 -0.00067 -0.00083 -0.00094 -0.00080 -0.00084 -0.00095 -0.00081 0.00078 0.00064 0.00082 0.00124 0.00110 0.00129 0.00097 0.00083 0.00101 -0.00024 -0.00032 -0.00040 -0.00030 -0.00037 -0.00045 0.00005 -0.00002 -0.00010 0.00065 0.00068 0.00060 0.00028 0.00031 0.00023 0.00047 0.00050 0.00042 -0.00022 -0.00020 -0.00017 -0.00008 -0.00007 -0.00003 -0.00008 -0.00006 -0.00003 0.00003 0.00002 -0.00004 0.00004 0.00004 -0.00003 0.00018 0.00017 0.00011 -0.00004 0.00020 0.00018 0.00003 0.00027 0.00024 -0.00028 -0.00004 -0.00007 2.76608 1.86924 2.93533 2.94674 2.92953 2.87651 2.90496 2.08834 2.08693 2.89995 2.07890 2.08904 2.92067 2.08930 2.09012 2.91965 2.09035 2.08925 2.89314 2.08354 2.08780 2.08501 2.09410 2.07324 2.07756 2.08138 2.09583 2.09455 1.93752 1.89630 1.86959 1.92629 1.91308 1.93149 1.92585 1.98000 1.84236 1.86074 1.92984 1.94908 1.89649 1.96492 1.84975 1.83693 1.99114 1.92146 1.89138 1.95575 1.86498 1.93400 1.92746 1.92987 1.84770 1.94779 1.94136 1.86257 1.93560 1.92621 1.84627 2.02745 1.85210 1.86446 1.92493 1.89184 1.89910 1.93256 1.91790 1.91360 1.92562 1.91064 1.86221 1.91153 1.89683 1.90341 1.91256 1.90782 1.93156 1.89234 1.95322 1.93762 1.85263 1.94678 1.88011 2.88394 0.84644 -1.25494 0.93703 -1.17866 3.08959 3.00236 0.88666 -1.12827 -1.18369 2.98380 0.96886 -0.95925 3.13583 1.13398 -2.99688 1.09820 -0.90365 1.15830 -1.02981 -3.03166 2.80590 -1.33112 0.69308 -1.42289 0.72326 2.74747 0.70848 2.85464 -1.40434 0.95934 3.04825 -1.12776 -1.14039 0.94852 3.05569 3.02231 -1.17197 0.93520 -0.94735 -3.06077 1.21736 1.11848 -0.99494 -2.99999 -3.05065 1.11911 -0.88595 0.99416 -1.17765 3.09978 3.10309 0.93128 -1.07447 -1.04948 3.06190 1.05614 0.92813 3.05979 -1.18190 3.00510 -1.14644 0.89506 -1.23888 0.89277 2.93427 -0.95404 -3.08118 1.15774 1.22099 -0.90614 -2.95041 -3.02203 1.13402 -0.91025 0.96481 3.06607 -1.17394 -1.14280 0.95846 3.00163 3.06296 -1.11896 0.92421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000015 0.003434 0.000956 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.413400e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 28 3 4 7 9 5 11 12 6 13 14 8 15 16 8 17 18 10 19 20 21 22 23 24 25 26 27 1.4636 0.9892 1.5532 1.5596 1.5501 1.5221 1.5373 1.1051 1.1044 1.5346 1.1001 1.1055 1.5455 1.1056 1.106 1.545 1.1062 1.1056 1.5311 1.1026 1.1048 1.1033 1.1081 1.0971 1.0994 1.1014 1.1091 1.1084 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 3 3 3 4 4 7 2 2 2 5 5 11 2 2 2 6 6 13 3 3 3 8 8 15 4 4 4 8 8 17 2 2 2 10 10 19 5 5 5 6 6 21 2 2 2 23 23 24 1 1 1 7 7 26 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 28 4 7 9 7 9 9 5 11 12 11 12 12 6 13 14 13 14 14 8 15 16 15 16 16 8 17 18 17 18 18 10 19 20 19 20 20 6 21 22 21 22 22 23 24 25 24 25 25 7 26 27 26 27 27 110.9984 108.6635 107.1164 110.3694 109.598 110.68 110.3303 113.4602 105.5593 106.6232 110.5632 111.6645 108.655 112.6012 105.9892 105.2343 114.0805 110.0836 108.3663 112.0589 106.8485 110.8125 110.4342 110.5773 105.864 111.6031 111.2285 106.7242 110.9033 110.3611 105.7775 116.1804 106.1117 106.8359 110.2901 108.3816 108.802 110.729 109.887 109.6435 110.3282 109.4718 106.6947 109.5289 108.6767 109.0528 109.5867 109.311 110.6659 108.4216 111.9008 111.0265 106.1469 111.5447 107.723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 28 28 28 4 4 4 7 7 7 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 7 7 7 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 2 2 2 19 19 19 20 20 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 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 7 26 27 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 10 19 20 10 19 20 10 19 20 23 24 25 23 24 25 23 24 25 8 15 16 8 15 16 8 15 16 8 17 18 8 17 18 8 17 18 6 21 22 6 21 22 6 21 22 5 21 22 5 21 22 5 21 22 1 26 27 1 26 27 1 26 165.3547 48.6225 -71.7773 53.6339 -67.5841 176.9708 171.9583 50.7403 -64.7049 -67.9013 170.8807 55.4355 -54.8987 179.719 65.0267 -171.6434 62.9743 -51.7179 66.4463 -58.936 -173.6283 160.8068 -76.2213 39.7491 -81.4781 41.4938 157.4642 40.6414 163.6133 -80.4163 54.9217 174.6153 -64.6631 -65.4105 54.283 175.0046 173.1099 -67.1965 53.5251 -54.265 -175.3508 69.7724 64.1016 -56.9842 -171.861 -174.7925 64.1217 -50.7551 56.9239 -67.5134 177.5701 177.7781 53.3408 -61.5757 -60.1575 175.4052 60.4887 53.1906 175.3243 -67.7082 172.1842 -65.6821 51.2854 -70.9781 51.1556 168.1232 -54.6643 -176.5396 66.3361 69.9551 -51.9202 -169.0445 -173.1601 64.9646 -52.1596 55.2815 175.661 -67.272 -65.4795 54.8999 171.9669 175.5111 -64.1094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0917 AuxInfo=1/0/N:9,8,5,6,3,4,7,10,2,1/E:(3,4)(5,6)/CRV:9.4/rA:28ON4CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s2;s1s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.051605 0.000000 4.414101 1.538023 0.000000 2.769275 1.535226 2.513379 0.000000 5.435992 2.547578 1.531313 2.947430 0.000000 4.202953 2.543509 2.944977 1.527996 2.522611 0.000000 2.419014 1.533570 2.478286 2.511130 3.863687 3.881914 0.000000 5.284495 2.986312 2.532991 2.533347 1.529999 1.529837 4.351541 0.000000 3.695549 1.511979 2.494736 2.502274 3.055254 3.061273 2.487098 3.651664 0.000000 1.423828 2.579667 3.892253 3.054266 5.119477 4.510237 1.539797 5.374722 3.018923 0.000000 4.479357 2.168241 1.116035 2.789170 2.173880 3.355976 2.638224 2.820457 3.450704 4.106959 0.000000 4.987366 2.177609 1.113599 3.479950 2.182921 3.957682 2.732056 3.498591 2.703759 4.170425 1.791760 0.000000 2.119260 2.179004 3.486485 1.121268 3.969857 2.193074 2.780521 3.510041 2.722167 2.708021 3.806094 4.330496 0.000000 2.776426 2.163972 2.798813 1.114843 3.376545 2.182933 2.657711 2.842210 3.453032 3.272926 2.611003 3.808263 1.779157 0.000000 6.374781 3.498575 2.163137 3.944899 1.113990 3.487249 4.636056 2.177871 4.055714 6.012261 2.468406 2.511155 5.012956 4.184403 0.000000 5.831868 2.886459 2.191372 3.426913 1.109314 2.864331 4.284415 2.181349 2.806523 5.403562 3.103429 2.500223 4.276900 4.114169 1.760181 0.000000 4.583408 2.887686 3.430848 2.189289 2.868227 1.109079 4.307162 2.182060 2.819755 4.775716 4.102090 4.271020 2.509923 3.108518 3.884678 2.769056 0.000000 4.498645 3.493419 3.941572 2.158575 3.487390 1.114555 4.661664 2.177633 4.064189 5.106537 4.159760 5.000618 2.517668 2.472989 4.328765 3.882131 1.757915 0.000000 2.621573 2.167243 2.688750 2.739332 4.088287 4.118041 1.117232 4.428304 3.450756 2.175329 2.361463 3.077128 3.149058 2.409437 4.712060 4.750492 4.782511 4.755400 0.000000 3.370681 2.173282 2.673562 3.477858 4.141016 4.700038 1.115957 4.956341 2.748023 2.179482 2.912149 2.448633 3.807589 3.678246 4.768781 4.449333 5.026643 5.587387 1.788165 0.000000 6.260891 3.983949 3.493413 3.492811 2.175739 2.176044 5.412457 1.111567 4.394534 6.385558 3.839033 4.336562 4.347609 3.859779 2.538400 2.468874 2.468292 2.539300 5.536647 5.978481 0.000000 5.442126 3.455262 2.865108 2.866285 2.181729 2.180935 4.575413 1.109464 4.439394 5.655088 2.702274 3.873425 3.883647 2.728037 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|12 H 1S|2S|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 1.13226 0.85959 0.94030 0.89263 1.23808 1.08014 1.15352 0.45430 0.33086 0.35707 1.15946 0.83083 0.83108 0.77663 0.99373 1.01199 0.98950 0.18037 0.15451 0.13460 1.17438 0.81410 0.73471 0.64093 0.84532 0.84627 0.91819 0.04581 0.12619 0.20209 1.17437 0.81409 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-18.9164 10.5629 4.0033 -8.3320 7.5326 -1070.7027 -446.7306 -254.9177 15.2280 -89.0817 50.1101 -2.7874 -48.3910 -11.7757 -277.7204 -240.9247 -116.5220 17.3522 -23.1171 2.8143 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 0 126.0917 AuxInfo=1/0/N:9,8,5,6,3,4,7,10,2,1/E:(3,4)(5,6)/CRV:9.4/rA:28ON4CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s2;s1s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.971856 0.000000 4.463823 1.553246 0.000000 2.969128 1.559552 2.528860 0.000000 5.484988 2.583983 1.537272 2.966388 0.000000 4.334407 2.574246 2.962821 1.534598 2.542854 0.000000 2.429531 1.550108 2.496527 2.541018 3.897775 3.918984 0.000000 5.472124 3.030525 2.556649 2.547143 1.545531 1.545017 4.389492 0.000000 3.234044 1.522137 2.524942 2.534906 3.126366 3.105140 2.521755 3.722663 0.000000 1.463622 2.615568 3.891158 3.317162 5.174649 4.741440 1.531063 5.551943 2.921622 0.000000 4.673424 2.134166 1.105100 2.762870 2.185831 3.359623 2.578574 2.847284 3.439680 4.098780 0.000000 4.874535 2.147940 1.104368 3.469048 2.199166 3.956170 2.717040 3.522929 2.682872 4.012134 1.794891 0.000000 2.192483 2.141897 3.458969 1.100139 3.976369 2.223284 2.742974 3.531297 2.711609 2.975606 3.726358 4.264987 0.000000 3.311026 2.135478 2.736168 1.105458 3.313185 2.177639 2.637603 2.796893 3.447488 3.587202 2.506693 3.729513 1.788503 0.000000 6.442650 3.505195 2.137949 3.939346 1.105610 3.502878 4.625614 2.191848 4.111681 6.010064 2.457873 2.521353 4.993509 4.083583 0.000000 5.734410 2.928465 2.189697 3.457552 1.106036 2.888055 4.337323 2.193992 2.895924 5.425233 3.103613 2.499148 4.307024 4.067825 1.764718 0.000000 4.505182 2.902436 3.431983 2.192681 2.883931 1.106151 4.341441 2.197767 2.851787 4.952037 4.089120 4.247585 2.553189 3.103741 3.906641 2.794373 0.000000 4.722248 3.500428 3.947130 2.133945 3.503286 1.105570 4.667148 2.190433 4.085970 5.375044 4.152396 4.988623 2.532771 2.469689 4.345253 3.904697 1.763772 0.000000 2.729610 2.137075 2.815606 2.570944 4.161830 4.001994 1.102571 4.410112 3.427552 2.174995 2.462588 3.258655 2.841757 2.197149 4.791129 4.825834 4.660335 4.566431 0.000000 3.378650 2.148377 2.514771 3.445904 4.029560 4.663436 1.104827 4.849998 2.899622 2.152126 2.591504 2.292477 3.788522 3.511019 4.570285 4.424712 5.047164 5.514806 1.794860 0.000000 6.405641 4.021566 3.506276 3.502838 2.183157 2.188345 5.446423 1.103345 4.466273 6.554301 3.861612 4.355041 4.380407 3.818089 2.566348 2.476941 2.493134 2.566523 5.509188 5.880607 0.000000 5.754102 3.463606 2.866705 2.842209 2.183606 2.180939 4.563207 1.108145 4.476969 5.827178 2.714460 3.885499 3.860851 2.642373 2.473605 3.098027 3.100167 2.474464 4.318768 5.021058 1.774212 0.000000 4.136576 2.153366 2.713197 2.809672 2.727484 2.790285 3.472540 3.273266 1.097098 3.994539 3.742471 2.954010 3.133538 3.803578 3.730009 2.197650 2.266613 3.805927 4.261765 3.814509 3.794336 4.214336 0.000000 2.587357 2.144135 3.472193 2.705495 4.070886 3.404683 2.800965 4.381020 1.099392 2.641347 4.257840 3.711826 2.418980 3.670722 5.109781 3.854404 3.042502 4.197316 3.668742 3.400969 5.098942 5.110109 1.794704 0.000000 3.743153 2.150494 2.788252 3.486548 3.570972 4.115307 2.693520 4.496872 1.101431 3.027107 3.711347 2.486189 3.690055 4.262407 4.382804 3.253211 3.879128 5.136140 3.740034 2.659301 5.230261 5.215380 1.793317 1.810114 0.000000 2.140842 3.520372 4.607558 4.188607 6.004721 5.677881 2.125718 6.408841 3.975599 1.109078 4.614889 4.645271 3.868392 4.228036 6.742636 6.346527 5.988450 6.251973 2.423633 2.458790 7.453955 6.550945 5.057646 3.741249 3.943673 0.000000 2.129538 2.960531 4.182207 3.907527 5.392720 5.160591 2.195255 5.949970 2.707649 1.108415 4.616553 4.084285 3.569200 4.393641 6.239636 5.430059 5.156442 5.902302 3.102949 2.467377 6.878221 6.388494 3.781368 2.367148 2.522976 1.790833 0.000000 0.989160 3.943067 5.435937 3.907240 6.461105 5.217651 3.295048 6.423455 4.048943 2.039169 5.635530 5.789891 3.029005 4.218043 7.426126 6.666847 5.318711 5.517457 3.557201 4.146061 7.330192 6.704127 4.945495 3.261339 4.470016 2.374065 2.497066 0.000000 2.3998557 0.8605663 0.7583248 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= 136 136 136 136 136 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4535 LenP2D= 16076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.59D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 136 136 136 136 136 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -444.568822875333 -444.609468091308 -0.040645215975 -444.771214453764 -0.161746362456 -444.775773250777 -0.004558797013 -444.778535522391 -0.002762271614 -444.778566016436 -0.000030494045 -444.778570985509 -0.000004969073 -444.778690064058 -0.000119078549 -444.778690374801 -0.000000310744 -444.778690387322 -0.000000012521 -444.778690463102 -0.000000075780 -444.778690464333 -0.000000001231 -444.778690464464 -0.000000000131 -444.778690464461 0.000000000002 -444.778690464458 0.000000000003 -444.778690464 15 4.425504007587e+02 -2.256655982030e+03 7.514923181888e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 939524096 MDV= 896049785 LenX= 896049785 LenY= 896030848 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.56537302e-01 7.48424034e-01 3.46146167e-03 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 8 7 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 0.006948593 -0.026782432 -0.013345825 0.008173722 0.006458144 -0.000616810 -0.008494362 0.013692027 -0.008246240 0.001637984 -0.025937290 -0.002084181 -0.008915306 0.007939839 0.001541394 -0.005320658 -0.008723061 0.001748219 0.016722962 0.013074182 -0.004997841 -0.015024578 -0.004896105 -0.004019765 -0.005752929 -0.003340208 0.020871094 -0.001222640 0.009034144 0.010766274 0.002642153 -0.004283763 0.007073551 0.003536260 -0.007199156 0.000758261 -0.006364798 0.012715986 -0.004321489 -0.000903444 0.005657577 0.006380204 0.005613020 -0.002019721 0.001222172 0.001033673 -0.000200794 -0.001645591 0.000833506 0.000962449 -0.001081157 0.003987533 0.005107970 0.000945350 -0.004303563 -0.001968693 0.007848517 -0.006760535 -0.005379240 0.001701683 0.003972096 0.001502421 -0.000083772 0.002639530 0.000835810 0.000557139 0.005608060 0.001100590 -0.005826745 -0.002605993 0.001653520 -0.006379152 0.000988898 0.000663133 -0.006384344 -0.002993126 0.004871623 0.002018356 0.003211403 0.008468947 -0.003422573 0.001112540 -0.003007899 -0.000976731 0.026782432 0.007513666 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -444.790527588253 -444.790542729551 -0.000015141298 -444.790542651912 0.000000077639 -444.790542874807 -0.000000222895 -444.790542882945 -0.000000008138 -444.790542884767 -0.000000001822 -444.790542884791 -0.000000000024 -444.790542884794 -0.000000000003 -444.790542885 8 4.424573429466e+02 -2.248898787465e+03 7.477570314214e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 939524096 MDV= 896049785 LenX= 896049785 LenY= 896030848 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= 9316 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 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 -18.910613 -14.270260 -10.106710 -10.105636 -10.099557 -10.088714 -10.085208 -10.043970 -10.038454 -10.029679 -1.083013 -1.065272 -0.885509 -0.849642 -0.847917 -0.813916 -0.745535 -0.729733 -0.701759 -0.653574 -0.635744 -0.618170 -0.595347 -0.590622 -0.568093 -0.557343 -0.537938 -0.525040 -0.516360 -0.508163 -0.504093 -0.501837 -0.494448 -0.486440 -0.462934 -0.446023 -0.428966 -0.424122 -0.415820 -0.372764 -0.129236 -0.099235 -0.081705 -0.075510 -0.070329 -0.063024 -0.055341 -0.041548 -0.038601 -0.027402 -0.025535 -0.010537 -0.007807 0.000980 0.006158 0.015053 0.027762 0.033079 0.038906 0.045976 0.052440 0.059460 0.066457 0.070918 0.080909 0.083807 0.099809 0.108141 0.128024 0.137352 0.148230 0.159107 0.167702 0.176087 0.178074 0.186564 0.197513 0.199267 0.217396 0.242838 0.250174 0.274471 0.285221 0.303162 0.312477 0.318711 0.338040 0.359505 0.370164 0.384338 0.411289 0.451094 0.516719 0.571745 0.601307 0.628817 0.658418 0.703605 0.715188 0.737002 0.754799 0.778598 0.806430 0.833777 0.851464 0.859667 0.876168 0.911462 0.937428 0.952023 0.957284 0.964580 0.973664 0.994587 1.010825 1.043853 1.051407 1.074621 1.079385 1.131920 1.167777 1.216109 1.274924 1.292535 1.431287 1.529045 22.295162 22.361546 22.411781 22.417940 22.444224 22.483265 22.520010 22.533480 31.311173 41.326098 29.119025 22.050115 15.956850 15.959401 15.957482 15.955698 15.956982 15.957216 15.957132 15.958074 2.284942 2.024674 1.389351 1.449589 1.528211 1.440931 1.570504 1.394947 1.524735 1.265679 1.242854 1.281124 1.267926 1.312007 1.073428 1.110365 1.204850 1.126551 1.264603 1.245214 1.289312 1.217941 1.248171 1.347285 1.130519 1.717154 1.370001 1.125876 1.761177 2.190774 1.816639 1.601176 1.609389 1.438670 1.770632 1.553995 1.311166 1.321751 1.276259 0.911834 1.363864 1.275961 1.216025 1.424663 1.187065 1.365858 1.410683 1.265728 1.380652 1.459145 1.476806 1.298009 1.521679 1.498091 1.373350 1.316236 1.395592 1.392625 1.281331 1.332947 1.507376 1.591410 1.613315 1.342337 1.659494 1.516261 1.527770 2.028420 1.996480 2.050732 1.350385 2.045527 2.024551 2.171953 1.922293 1.468637 1.796146 2.113219 1.824121 1.868037 2.111144 1.594073 2.361448 2.429607 2.403999 2.571167 2.384962 2.844662 2.571428 3.014271 3.078474 3.079980 2.974483 3.014314 3.029331 3.082778 3.056390 2.749848 2.565612 2.686279 2.714596 2.646154 2.610967 2.643242 2.650385 2.776750 2.713423 2.790115 2.728214 2.721745 2.740458 3.106158 2.762154 2.913647 4.409781 4.425491 57.399930 57.409777 57.398449 57.409797 57.390435 57.397189 57.388517 57.371875 80.069395 105.852954 4.424573429466D+02 PT1892.900S 2017-11-12T03:36:40.000+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 O N 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 -0.438750 -0.062687 -0.348013 -0.334994 -0.456779 -0.459959 -0.313552 -0.399117 -0.605950 -0.383589 0.263321 0.267717 0.323695 0.254150 0.261868 0.238227 0.235693 0.261142 0.268412 0.258872 0.257975 0.219063 0.276683 0.272831 0.270082 0.250779 0.242519 0.380362 1.00000 -10.08871 -10.08521 -10.04397 -10.03845 -10.02968 -1.08301 -1.06527 -0.88551 -0.84964 -0.84792 -0.81392 -0.74553 -0.72973 -0.70176 -0.65357 -0.63574 -0.61817 -0.59535 -0.59062 -0.56809 -0.55734 -0.53794 -0.52504 -0.51636 -0.50816 -0.50409 -0.50184 -0.49445 -0.48644 -0.46293 -0.44602 -0.42897 -0.42412 -0.41582 -0.37276 -0.12924 -0.09924 -0.08171 -0.07551 -0.07033 -0.06302 -0.05534 -0.04155 -0.03860 -0.02740 -0.02553 -0.01054 -0.00781 0.00098 0.00616 0.01505 0.02776 0.03308 0.03891 0.04598 0.05244 0.05946 0.06646 0.07092 0.08091 0.08381 0.09981 0.10814 0.12802 0.13735 0.14823 0.15911 0.16770 0.17609 0.17807 0.18656 0.19751 0.19927 0.21740 0.24284 0.25017 0.27447 0.28522 0.30316 0.31248 0.31871 0.33804 0.35951 0.37016 0.38434 0.41129 0.45109 0.51672 0.57174 0.60131 0.62882 0.65842 0.70361 0.71519 0.73700 0.75480 0.77860 0.80643 0.83378 0.85146 0.85967 0.87617 0.91146 0.93743 0.95202 0.95728 0.96458 0.97366 0.99459 1.01083 1.04385 1.05141 1.07462 1.07938 1.13192 1.16778 1.21611 1.27492 1.29253 1.43129 1.52905 22.29516 22.36155 22.41178 22.41794 22.44422 22.48326 22.52001 22.53348 31.31117 41.32610 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 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 -18.91061 -14.27026 -10.10671 -10.10564 -10.09956 -10.08871 -10.08521 -10.04397 -10.03845 -10.02968 -1.08301 -1.06527 -0.88551 -0.84964 -0.84792 -0.81392 -0.74553 -0.72973 -0.70176 -0.65357 -0.63574 -0.61817 -0.59535 -0.59062 -0.56809 -0.55734 -0.53794 -0.52504 -0.51636 -0.50816 -0.50409 -0.50184 -0.49445 -0.48644 -0.46293 -0.44602 -0.42897 -0.42412 -0.41582 -0.37276 -0.12924 -0.09924 -0.08171 -0.07551 -0.07033 -0.06302 -0.05534 -0.04155 -0.03860 -0.02740 -0.02553 -0.01054 -0.00781 0.00098 0.00616 0.01505 0.02776 0.03308 0.03891 0.04598 0.05244 0.05946 0.06646 0.07092 0.08091 0.08381 0.09981 0.10814 0.12802 0.13735 0.14823 0.15911 0.16770 0.17609 0.17807 0.18656 0.19751 0.19927 0.21740 0.24284 0.25017 0.27447 0.28522 0.30316 0.31248 0.31871 0.33804 0.35951 0.37016 0.38434 0.41129 0.45109 0.51672 0.57174 0.60131 0.62882 0.65842 0.70361 0.71519 0.73700 0.75480 0.77860 0.80643 0.83378 0.85146 0.85967 0.87617 0.91146 0.93743 0.95202 0.95728 0.96458 0.97366 0.99459 1.01083 1.04385 1.05141 1.07462 1.07938 1.13192 1.16778 1.21611 1.27492 1.29253 1.43129 1.52905 22.29516 22.36155 22.41178 22.41794 22.44422 22.48326 22.52001 22.53348 31.31117 41.32610 0.58058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10728 0.06811 -0.01550 0.00867 0.02376 0.01421 0.01990 -0.00017 0.01536 0.00198 -0.00478 -0.01130 -0.00541 -0.01063 0.01350 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2S 27 H 1S 2S 28 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|12 H 1S|2S|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 1.13231 0.85957 0.93940 0.91465 1.13302 0.97381 1.34229 0.39966 0.25133 0.53018 1.15951 0.83079 0.83090 0.78592 0.98263 1.00388 0.98572 0.18545 0.16712 0.14754 1.17440 0.81408 0.73787 0.64095 0.84395 0.82040 0.94040 0.05951 0.10499 0.20959 1.17440 0.81404 0.73854 0.65407 0.94136 0.75437 0.91062 0.10251 0.08494 0.18440 1.17425 0.81425 0.72087 0.64267 0.84328 0.90419 0.92786 0.07523 0.12989 0.21198 1.17424 0.81425 0.72029 0.64342 0.83618 0.91258 0.92932 0.02894 0.15443 0.22537 1.17438 0.81408 0.73960 0.61945 0.75026 0.94216 0.92504 0.00436 0.15960 0.17986 1.17427 0.81431 0.72181 0.63076 0.91144 0.84113 0.91362 0.17028 0.05496 0.16551 1.17426 0.81424 0.73598 0.72533 0.99074 0.98314 0.70921 0.21320 0.21842 0.03808 1.17438 0.81426 0.74111 0.64445 0.91952 0.71057 0.96477 0.14938 0.02221 0.20096 0.51214 0.22503 0.51229 0.22684 0.50455 0.16562 0.51293 0.24626 0.50753 0.23298 0.51308 0.25152 0.51299 0.25022 0.50739 0.23256 0.51021 0.21424 0.50963 0.22649 0.51168 0.22840 0.51112 0.27446 0.50997 0.21953 0.50617 0.19625 0.50901 0.23138 0.50891 0.24341 0.51342 0.25928 0.47702 0.12986 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 O N 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 -0.476218 -0.079456 -0.346146 -0.359240 -0.444473 -0.439025 -0.308787 -0.398080 -0.602592 -0.341599 0.262831 0.260868 0.329828 0.240807 0.259491 0.235398 0.236784 0.260045 0.275549 0.263880 0.259927 0.214422 0.270502 0.297580 0.259608 0.247681 0.227299 0.393119 1.00000 7.40350855e-01 4.78589939e-01 3.68431806e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8818 1.2165 0.9365 2.4285 -35.2567 -53.0817 -54.6740 -1.3488 3.1084 -0.5528 12.4141 -5.4109 -7.0032 -1.3488 3.1084 -0.5528 65.7472 12.1788 -7.5152 9.6167 -9.8655 3.1683 6.3356 5.8124 -3.0507 -4.2181 -1052.2489 -418.2275 -255.9548 -47.3745 -33.8159 10.5651 -5.0199 -65.3232 -3.8273 -245.2342 -264.8905 -118.8707 -20.4902 -7.8775 11.2306 0 -444.7905429 5.738E-9 2.467E-5 9.2295536,-4.0228629,-5.2066907,-1.0028004,2.3110406,-0.4109564 C01 [X(C8H18N1O1)] 0.8036433 0.6646048 0.2357337 @ -0.000000370 -0.000056031 0.000021145 -0.000033979 -0.000092936 0.000018054 -0.000049719 0.000024724 -0.000036853 0.000002183 0.000060703 0.000006577 0.000025655 0.000003857 0.000001570 -0.000007468 0.000034213 0.000046601 0.000090498 0.000036178 -0.000060354 -0.000000241 -0.000012982 0.000015844 0.000011081 0.000006303 -0.000001824 -0.000021266 0.000063384 -0.000015807 0.000000473 -0.000011334 -0.000006371 0.000020057 -0.000013569 -0.000003598 -0.000011468 0.000026279 -0.000005231 -0.000003245 -0.000015718 -0.000005560 -0.000003602 -0.000003776 0.000008242 0.000004505 -0.000003819 0.000014736 -0.000001165 0.000014796 0.000024456 0.000010878 -0.000007978 -0.000000047 0.000006626 -0.000008172 -0.000008208 -0.000029556 -0.000008541 -0.000003021 0.000000233 -0.000000476 0.000013934 -0.000005339 -0.000004009 0.000004715 -0.000005600 -0.000006597 0.000005897 0.000006240 -0.000003799 0.000009998 -0.000008995 0.000000807 -0.000001032 -0.000007650 0.000008028 -0.000012379 -0.000008504 -0.000011143 -0.000018986 0.000019739 -0.000018392 -0.000012498 126.0917 AuxInfo=1/0/N:9,8,5,6,3,4,7,10,2,1/E:(3,4)(5,6)/CRV:9.4/rA:28ON4CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s2;s1s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000209566 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H18NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 1 1 AuxInfo=1/0/N:9,8,5,6,3,4,7,10,2,1/E:(3,4)(5,6)/CRV:9.4/rA:28ON4CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s2;s1s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8959.inp" -scrdir="/scratch/" chk=000209566-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 000209566 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 16 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000375 0.000087 0.010532 0.004117 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.156710e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 613.8938813322 136 312 136 40 40 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 28 28 28 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 0 126.0917 AuxInfo=1/0/N:9,8,5,6,3,4,7,10,2,1/E:(3,4)(5,6)/CRV:9.4/rA:28ON4CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s2;s1s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.971856 0.000000 4.463822 1.553245 0.000000 2.969128 1.559551 2.528859 0.000000 5.484988 2.583983 1.537272 2.966388 0.000000 4.334407 2.574247 2.962821 1.534599 2.542854 0.000000 2.429531 1.550108 2.496527 2.541018 3.897775 3.918984 0.000000 5.472124 3.030525 2.556649 2.547144 1.545530 1.545017 4.389493 0.000000 3.234044 1.522137 2.524940 2.534905 3.126366 3.105140 2.521755 3.722663 0.000000 1.463622 2.615568 3.891158 3.317161 5.174649 4.741441 1.531063 5.551943 2.921622 0.000000 4.673424 2.134166 1.105101 2.762870 2.185831 3.359624 2.578575 2.847284 3.439680 4.098780 0.000000 4.874534 2.147940 1.104369 3.469048 2.199167 3.956171 2.717040 3.522930 2.682871 4.012134 1.794891 0.000000 2.192483 2.141897 3.458968 1.100139 3.976369 2.223284 2.742974 3.531297 2.711610 2.975606 3.726359 4.264987 0.000000 3.311026 2.135478 2.736167 1.105458 3.313185 2.177639 2.637603 2.796893 3.447488 3.587202 2.506693 3.729513 1.788503 0.000000 6.442650 3.505195 2.137949 3.939346 1.105611 3.502878 4.625614 2.191848 4.111681 6.010065 2.457873 2.521353 4.993509 4.083583 0.000000 5.734410 2.928465 2.189697 3.457551 1.106036 2.888055 4.337323 2.193991 2.895925 5.425233 3.103613 2.499149 4.307024 4.067825 1.764718 0.000000 4.505182 2.902436 3.431983 2.192681 2.883931 1.106151 4.341441 2.197767 2.851788 4.952037 4.089120 4.247585 2.553189 3.103741 3.906641 2.794373 0.000000 4.722249 3.500428 3.947130 2.133946 3.503286 1.105570 4.667148 2.190433 4.085971 5.375044 4.152397 4.988624 2.532771 2.469690 4.345254 3.904697 1.763771 0.000000 2.729610 2.137074 2.815605 2.570943 4.161829 4.001994 1.102571 4.410112 3.427551 2.174995 2.462588 3.258655 2.841757 2.197148 4.791128 4.825833 4.660334 4.566431 0.000000 3.378650 2.148377 2.514771 3.445904 4.029560 4.663437 1.104827 4.849998 2.899622 2.152127 2.591504 2.292477 3.788522 3.511019 4.570285 4.424712 5.047164 5.514807 1.794860 0.000000 6.405641 4.021566 3.506276 3.502838 2.183157 2.188344 5.446423 1.103345 4.466273 6.554301 3.861612 4.355041 4.380407 3.818089 2.566348 2.476940 2.493134 2.566523 5.509188 5.880607 0.000000 5.754102 3.463606 2.866706 2.842209 2.183606 2.180940 4.563207 1.108145 4.476969 5.827178 2.714460 3.885500 3.860851 2.642373 2.473605 3.098026 3.100167 2.474465 4.318768 5.021058 1.774212 0.000000 4.136576 2.153367 2.713196 2.809671 2.727485 2.790285 3.472540 3.273266 1.097098 3.994539 3.742471 2.954010 3.133538 3.803577 3.730009 2.197650 2.266613 3.805927 4.261765 3.814509 3.794336 4.214336 0.000000 2.587356 2.144135 3.472192 2.705494 4.070886 3.404683 2.800965 4.381020 1.099392 2.641347 4.257840 3.711826 2.418981 3.670721 5.109781 3.854404 3.042502 4.197316 3.668742 3.400969 5.098942 5.110109 1.794704 0.000000 3.743152 2.150494 2.788252 3.486548 3.570973 4.115308 2.693520 4.496872 1.101431 3.027107 3.711347 2.486189 3.690055 4.262407 4.382804 3.253212 3.879128 5.136140 3.740033 2.659300 5.230261 5.215381 1.793317 1.810113 0.000000 2.140842 3.520371 4.607558 4.188606 6.004721 5.677882 2.125718 6.408841 3.975599 1.109077 4.614889 4.645271 3.868391 4.228036 6.742636 6.346527 5.988450 6.251973 2.423633 2.458790 7.453955 6.550945 5.057646 3.741248 3.943672 0.000000 2.129539 2.960531 4.182206 3.907527 5.392720 5.160591 2.195255 5.949970 2.707649 1.108414 4.616553 4.084284 3.569200 4.393641 6.239636 5.430060 5.156442 5.902302 3.102949 2.467376 6.878221 6.388494 3.781368 2.367148 2.522976 1.790833 0.000000 0.989160 3.943068 5.435937 3.907241 6.461105 5.217652 3.295048 6.423456 4.048943 2.039169 5.635531 5.789891 3.029006 4.218044 7.426127 6.666848 5.318711 5.517458 3.557201 4.146062 7.330193 6.704127 4.945495 3.261339 4.470016 2.374065 2.497067 0.000000 C8H18NO(1+) 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 0 126.0917 AuxInfo=1/0/N:9,8,5,6,3,4,7,10,2,1/E:(3,4)(5,6)/CRV:9.4/rA:28ON4CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s2;s1s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3998560 0.8605663 0.7583248 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= 4656 NPrTT= 22842 LenC2= 4535 LenP2D= 16076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.59D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 136 136 136 136 136 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -444.585273265007 -444.621535190364 -0.036261925357 -444.781692698253 -0.160157507889 -444.787835437671 -0.006142739419 -444.790499073442 -0.002663635771 -444.790529084182 -0.000030010740 -444.790534137826 -0.000005053643 -444.790525363499 0.000008774327 -444.790525390766 -0.000000027267 -444.790525502193 -0.000000111427 -444.790525518115 -0.000000015922 -444.790525519012 -0.000000000898 -444.790525519026 -0.000000000014 -444.790525519038 -0.000000000012 -444.790525519 14 4.424574018967e+02 -2.248898926571e+03 7.477571178231e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760152. IVT= 75958 IEndB= 75958 NGot= 939524096 MDV= 896049553 LenX= 896049553 LenY= 896030616 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= 9316 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44692266. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.41D-15 1.15D-09 XBig12= 7.68D+01 1.89D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.41D-15 1.15D-09 XBig12= 3.45D+00 2.35D-01. 84 vectors produced by pass 2 Test12= 4.41D-15 1.15D-09 XBig12= 3.52D-03 7.35D-03. 84 vectors produced by pass 3 Test12= 4.41D-15 1.15D-09 XBig12= 3.94D-07 4.98D-05. 31 vectors produced by pass 4 Test12= 4.41D-15 1.15D-09 XBig12= 1.28D-11 3.58D-07. 3 vectors produced by pass 5 Test12= 4.41D-15 1.15D-09 XBig12= 8.85D-16 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 370 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.545 0.820 87.872 -0.356 0.369 78.260 144.937 0.388 142.389 -0.197 0.174 132.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1042.400S 2017-11-12T03:41:13.000+01:00 -18.91062 -14.27025 -10.10671 -10.10564 -10.09956 -10.08871 -10.08520 -10.04396 -10.03845 -10.02967 -1.08301 -1.06527 -0.88550 -0.84964 -0.84791 -0.81391 -0.74553 -0.72973 -0.70176 -0.65357 -0.63574 -0.61817 -0.59535 -0.59062 -0.56809 -0.55734 -0.53794 -0.52504 -0.51636 -0.50817 -0.50409 -0.50184 -0.49445 -0.48644 -0.46293 -0.44602 -0.42896 -0.42412 -0.41582 -0.37277 -0.12924 -0.09923 -0.08171 -0.07551 -0.07033 -0.06302 -0.05534 -0.04155 -0.03860 -0.02740 -0.02553 -0.01054 -0.00781 0.00098 0.00616 0.01506 0.02776 0.03308 0.03891 0.04598 0.05244 0.05946 0.06646 0.07092 0.08091 0.08381 0.09981 0.10814 0.12802 0.13736 0.14823 0.15910 0.16771 0.17609 0.17808 0.18656 0.19752 0.19927 0.21740 0.24284 0.25019 0.27447 0.28521 0.30318 0.31249 0.31870 0.33803 0.35950 0.37016 0.38434 0.41129 0.45106 0.51670 0.57174 0.60133 0.62881 0.65838 0.70361 0.71520 0.73701 0.75481 0.77860 0.80644 0.83378 0.85146 0.85966 0.87618 0.91146 0.93743 0.95203 0.95729 0.96458 0.97367 0.99459 1.01082 1.04386 1.05140 1.07463 1.07938 1.13192 1.16779 1.21611 1.27493 1.29252 1.43129 1.52905 22.29517 22.36155 22.41179 22.41794 22.44423 22.48327 22.52001 22.53348 31.31118 41.32609 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 O N 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 -0.476249 -0.079457 -0.346485 -0.358893 -0.444344 -0.439500 -0.308821 -0.397819 -0.602457 -0.341580 0.262903 0.260924 0.329811 0.240724 0.259477 0.235374 0.236892 0.260102 0.275545 0.263884 0.259881 0.214353 0.270459 0.297559 0.259594 0.247677 0.227310 0.393137 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.083112 -0.079457 0.177342 0.211642 0.050507 0.057495 0.230608 0.076414 0.225155 0.133407 1.00000 -7.64202293e-01 -7.44885989e-01 6.56685639e-02 1.04544752e+02 8.19693576e-01 8.78723253e+01 -3.56393464e-01 3.68931615e-01 7.82595597e+01 -15.1710 -0.0009 -0.0004 0.0007 12.6004 24.7148 71.6641 137.4031 151.2011 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 71.5817 137.3627 151.1365 217.5498 246.5518 272.2911 296.7530 319.2514 331.1698 347.8993 392.7932 415.2489 427.5120 463.6772 509.0819 579.4578 671.2776 762.5532 814.2326 828.4267 835.9753 861.9747 899.4992 930.6953 943.4756 970.0081 981.6860 1006.4835 1050.6709 1062.8645 1082.4954 1114.4032 1118.9120 1160.9404 1176.0567 1180.6682 1195.3460 1217.9387 1244.7577 1265.3998 1280.8851 1297.1872 1323.3822 1339.1567 1347.9644 1353.1169 1362.4266 1374.1447 1397.5434 1420.0207 1434.8957 1450.1860 1461.4735 1465.4888 1467.4813 1469.6784 1481.2624 1486.3794 1491.2930 1504.1233 2976.5374 2993.5751 3004.4415 3005.8730 3012.7898 3020.5703 3021.9205 3031.5520 3032.3964 3059.6914 3061.3618 3076.2200 3087.8291 3102.5851 3118.2205 3142.1079 3164.7749 3591.7738 3.7554 2.5378 3.6159 1.5668 2.4119 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