Gaussian 09 GINC-KIMIK2028 CBGUSER 000258743 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 222.1805999999999 0 1 AuxInfo=1/0/N:17,18,13,15,16,12,14,8,10,6,4,11,7,5,9,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35NNNC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1s6;s4;s2s8;s5;s3s9s10;s6;s1;s7;s12;s14s15;s2;s2;s8;s10;s12;s13;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13769.inp" -scrdir="/scratch/" chk=000258743.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 000258743 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 8 8 9 10 10 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 18 5 7 13 9 17 18 11 34 35 5 6 8 10 7 12 14 9 19 11 11 20 15 21 22 23 24 16 25 16 26 27 28 29 30 31 32 33 1.4102 1.4199 1.4662 1.4574 1.4918 1.4928 1.4178 1.0106 1.0146 1.4388 1.45 1.3935 1.3982 1.4407 1.3941 1.3985 1.3987 1.0923 1.4348 1.4056 1.0826 1.3966 1.0876 1.1056 1.1037 1.1049 1.3953 1.0839 1.406 1.0877 1.0892 1.1029 1.101 1.1024 1.1008 1.1035 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 9 9 17 11 11 34 5 5 6 1 1 4 4 4 7 1 1 6 4 4 9 2 2 8 5 5 11 3 3 9 6 6 15 1 1 1 22 22 23 7 7 16 12 12 16 14 14 15 2 2 2 28 28 29 2 2 2 31 31 32 1 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 13 13 17 18 18 34 35 35 6 8 8 4 10 10 7 12 12 6 14 14 9 19 19 8 11 11 11 20 20 9 10 10 15 21 21 22 23 24 23 24 24 16 25 25 16 26 26 15 27 27 28 29 30 29 30 30 31 32 33 32 33 33 108.6754 126.168 124.9008 112.719 111.8025 111.8524 115.7495 116.119 111.7059 107.2843 119.4528 133.2625 108.6013 129.666 121.7218 107.0256 133.5341 119.4402 108.3897 129.9362 121.6704 119.8637 120.3444 119.7919 113.7529 126.1353 120.107 117.898 120.9412 121.1494 120.9563 117.9972 120.9537 118.7581 120.2779 120.9641 111.1197 110.7279 110.4235 108.2311 108.4147 107.8168 117.3421 121.4584 121.1995 121.2058 119.5834 119.2108 121.583 119.299 119.118 108.0607 115.4378 109.1455 108.0729 107.2552 108.5727 108.6995 108.5155 115.4231 107.5334 108.7848 107.6168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 13 5 5 13 13 5 5 5 7 7 7 17 17 18 18 9 9 9 18 18 18 9 9 9 17 17 17 34 34 35 35 6 6 8 8 5 5 8 8 5 5 6 6 1 1 4 4 4 4 12 12 4 4 7 7 1 1 6 6 4 4 19 19 2 2 8 8 5 5 20 20 6 6 21 21 7 7 25 25 12 12 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 5 5 5 5 7 7 7 7 13 13 13 13 13 13 9 9 9 9 17 17 17 17 17 17 18 18 18 18 18 18 11 11 11 11 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 12 12 12 12 14 14 14 14 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 4 10 4 10 6 14 6 14 22 23 24 22 23 24 8 11 8 11 28 29 30 28 29 30 31 32 33 31 32 33 9 10 9 10 1 10 1 10 7 12 7 12 9 19 9 19 11 20 11 20 1 14 1 14 15 21 15 21 16 25 16 25 2 11 2 11 3 10 3 10 3 9 3 9 16 26 16 26 15 27 15 27 14 27 14 27 1.5177 -179.6938 175.914 -5.2975 -1.5434 179.1636 -176.0277 4.6792 -98.4981 21.8174 141.1584 75.0256 -164.6589 -45.3179 120.7787 -60.0222 -112.2006 66.9985 -166.1566 72.7498 -49.8306 66.8493 -54.2444 -176.8247 171.1181 54.4536 -66.3821 -61.3942 -178.0587 61.1056 162.5361 -20.9355 28.6039 -154.8677 -0.9027 -179.8064 179.2872 0.3835 -0.0424 -179.9638 179.7305 -0.1909 -0.0217 179.9331 -179.7726 0.1821 -179.3078 1.9077 -0.6577 -179.4422 0.9647 -179.6722 -179.1007 0.2623 179.7738 -0.1904 -0.1399 179.8959 179.0029 -1.0874 -0.2088 179.7009 179.2112 -0.0411 -0.7438 -179.9961 -2.9767 -179.4022 176.1759 -0.2496 -175.94 0.5885 2.8418 179.3703 -0.0214 -179.97 179.9426 -0.006 0.0431 179.993 -179.8668 0.0831 0.0731 -179.8769 -179.9782 0.0718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51789 LenC2= 9153 LenP2D= 30076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.68D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00189 0.00363 0.00594 0.00692 0.01056 0.01268 0.01397 0.01591 0.01672 0.01713 0.01766 0.01774 0.01864 0.01957 0.02055 0.02065 0.02087 0.02095 0.02119 0.02132 0.02138 0.02149 0.02175 0.02504 0.02916 0.06657 0.06746 0.07178 0.07266 0.07330 0.07469 0.15347 0.15513 0.15873 0.15948 0.15962 0.16000 0.16000 0.16001 0.16003 0.16004 0.16006 0.16014 0.16052 0.16161 0.16356 0.16656 0.16985 0.21849 0.22043 0.22590 0.22919 0.23658 0.23906 0.24048 0.24605 0.24943 0.25001 0.25103 0.25678 0.29809 0.32385 0.33080 0.33092 0.33261 0.33308 0.33367 0.33431 0.33503 0.33571 0.33628 0.34077 0.34609 0.34732 0.34925 0.35085 0.35178 0.35580 0.35895 0.36266 0.36667 0.37532 0.39313 0.41400 0.41850 0.42145 0.42316 0.42963 0.43388 0.44676 0.45023 0.45661 0.45884 0.46101 0.46306 0.46580 0.48680 0.64613 RFO step: Lambda=-3.25298084D-08. 1 2 3 0.00127846 0.00000190 0.00000000 0.00000189 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 2.66033 2.66946 2.75663 2.73195 2.77508 2.77511 2.64081 1.91831 1.91669 2.71606 2.75256 2.66937 2.66133 2.72271 2.67163 2.66452 2.66263 2.06960 2.73670 2.68650 2.07154 2.67001 2.07105 2.09390 2.08743 2.08301 2.67297 2.07010 2.68661 2.07041 2.07108 2.09418 2.11831 2.08443 2.09420 2.08442 2.11848 1.89798 2.18454 2.20016 2.07395 2.07399 2.03380 2.11070 2.09807 2.07441 1.86696 2.07096 2.34527 1.89959 2.25012 2.13347 1.86400 2.33740 2.08178 1.89608 2.26067 2.12643 2.10837 2.12232 2.05250 2.08138 2.11564 2.08616 2.06247 2.12473 2.09594 2.08017 2.09809 2.10492 2.08025 2.10290 2.10003 1.95619 1.92109 1.91577 1.89471 1.89328 1.88101 2.05562 2.12759 2.09996 2.10751 2.09121 2.08447 2.11475 2.08237 2.08606 1.91535 2.00593 1.91081 1.86665 1.88635 1.87481 1.91571 1.91101 2.00551 1.88646 1.86648 1.87476 0.01662 -3.12771 3.12584 -0.01849 -0.01663 3.12734 -3.12549 0.01849 -1.41178 0.69874 2.76636 1.69189 -2.48078 -0.41316 1.82022 -1.32481 -1.80581 1.33234 -2.68803 1.49101 -0.62034 0.92705 -1.17710 2.99474 2.68808 0.61992 -1.49122 -0.92702 -2.99518 1.17688 3.14087 -0.00352 -0.00417 3.13463 -0.01010 3.13401 3.13205 -0.00702 -0.00006 -3.14070 3.14085 0.00021 0.00170 -3.13978 -3.13914 0.00256 -3.13101 0.02010 0.00752 -3.12455 0.01014 -3.13361 -3.13223 0.00720 3.13838 -0.00237 -0.00217 3.14026 3.13131 -0.01774 -0.00762 3.12652 3.14091 0.00271 -0.00078 -3.13899 -0.00150 -3.14029 3.13664 -0.00215 3.14156 -0.00287 -0.00939 3.12936 -0.00206 -3.14067 3.13869 0.00008 0.00325 3.14121 -3.13101 0.00695 0.00155 -3.13640 3.14017 0.00222 0.00001 0.00001 0.00000 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00002 0.00001 -0.00001 -0.00004 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00000 -0.00011 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-0.00018 -0.00004 -0.00038 -0.00025 0.00323 0.00322 0.00334 0.00347 0.00347 0.00358 -0.00087 -0.00086 0.00020 0.00021 0.00334 0.00357 0.00360 0.00213 0.00236 0.00239 -0.00249 -0.00263 -0.00265 -0.00127 -0.00141 -0.00143 0.00072 0.00079 0.00079 0.00086 0.00004 0.00015 0.00004 0.00016 -0.00014 -0.00001 -0.00015 -0.00001 -0.00007 -0.00010 -0.00006 -0.00009 0.00000 -0.00021 -0.00014 -0.00035 0.00019 0.00007 0.00008 -0.00004 -0.00013 -0.00009 0.00002 0.00006 -0.00012 0.00000 0.00002 0.00015 -0.00002 -0.00003 0.00000 -0.00001 0.00011 0.00004 0.00013 0.00006 -0.00004 0.00003 0.00016 0.00023 0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00005 -0.00011 -0.00007 -0.00002 -0.00006 -0.00002 -0.00006 2.66029 2.66948 2.75662 2.73179 2.77498 2.77502 2.64075 1.91830 1.91669 2.71609 2.75257 2.66933 2.66130 2.72270 2.67163 2.66452 2.66266 2.06960 2.73667 2.68652 2.07154 2.66999 2.07104 2.09389 2.08749 2.08296 2.67295 2.07010 2.68661 2.07041 2.07108 2.09424 2.11842 2.08437 2.09423 2.08438 2.11847 1.89799 2.18433 2.20038 2.07433 2.07436 2.03357 2.11072 2.09797 2.07449 1.86693 2.07094 2.34531 1.89961 2.25005 2.13352 1.86403 2.33737 2.08178 1.89606 2.26071 2.12642 2.10834 2.12243 2.05241 2.08153 2.11546 2.08619 2.06242 2.12478 2.09595 2.08006 2.09819 2.10493 2.08026 2.10290 2.10002 1.95608 1.92122 1.91577 1.89469 1.89325 1.88104 2.05563 2.12764 2.09988 2.10750 2.09120 2.08448 2.11475 2.08236 2.08607 1.91562 2.00575 1.91085 1.86642 1.88641 1.87486 1.91581 1.91104 2.00526 1.88652 1.86643 1.87489 0.01671 -3.12775 3.12614 -0.01831 -0.01681 3.12730 -3.12587 0.01824 -1.40855 0.70196 2.76969 1.69536 -2.47731 -0.40958 1.81935 -1.32568 -1.80560 1.33256 -2.68469 1.49457 -0.61674 0.92918 -1.17474 2.99713 2.68559 0.61729 -1.49386 -0.92829 -2.99659 1.17544 3.14158 -0.00274 -0.00338 3.13549 -0.01006 3.13416 3.13210 -0.00686 -0.00020 -3.14070 3.14070 0.00019 0.00163 -3.13988 -3.13920 0.00247 -3.13100 0.01990 0.00738 -3.12490 0.01034 -3.13354 -3.13215 0.00716 3.13825 -0.00246 -0.00215 3.14032 3.13119 -0.01774 -0.00760 3.12666 3.14089 0.00267 -0.00078 -3.13900 -0.00139 -3.14024 3.13676 -0.00209 3.14151 -0.00284 -0.00923 3.12960 -0.00205 -3.14067 3.13866 0.00005 0.00326 3.14125 -3.13112 0.00688 0.00152 -3.13647 3.14015 0.00217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000010 0.006455 0.001278 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.559659e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 8 8 9 10 10 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 18 5 7 13 9 17 18 11 34 35 5 6 8 10 7 12 14 9 19 11 11 20 15 21 22 23 24 16 25 16 26 27 28 29 30 31 32 33 1.4078 1.4126 1.4587 1.4457 1.4685 1.4685 1.3975 1.0151 1.0143 1.4373 1.4566 1.4126 1.4083 1.4408 1.4138 1.41 1.409 1.0952 1.4482 1.4216 1.0962 1.4129 1.096 1.108 1.1046 1.1023 1.4145 1.0955 1.4217 1.0956 1.096 1.1082 1.121 1.103 1.1082 1.103 1.1211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 9 9 17 11 11 34 5 5 6 1 1 4 4 4 7 1 1 6 4 4 9 2 2 8 5 5 11 3 3 9 6 6 15 1 1 1 22 22 23 7 7 16 12 12 16 14 14 15 2 2 2 28 28 29 2 2 2 31 31 32 1 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 13 13 17 18 18 34 35 35 6 8 8 4 10 10 7 12 12 6 14 14 9 19 19 8 11 11 11 20 20 9 10 10 15 21 21 22 23 24 23 24 24 16 25 25 16 26 26 15 27 27 28 29 30 29 30 30 31 32 33 32 33 33 108.7462 125.165 126.06 118.8285 118.8311 116.5284 120.9343 120.2106 118.8548 106.9691 118.657 134.3739 108.8385 128.9226 122.2387 106.7996 133.9231 119.2773 108.6374 129.5267 121.8357 120.8004 121.5997 117.5998 119.2543 121.217 119.5283 118.1708 121.7383 120.0886 119.1847 120.2118 120.6033 119.1896 120.4875 120.3229 112.0812 110.0703 109.7658 108.5589 108.4769 107.7737 117.7782 121.9018 120.3187 120.7514 119.8173 119.4311 121.1665 119.3109 119.5223 109.7417 114.9314 109.4813 106.9514 108.08 107.4189 109.7622 109.4927 114.9073 108.0863 106.9412 107.4157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 13 13 5 5 13 13 5 5 5 7 7 7 17 17 18 18 9 9 9 18 18 18 9 9 9 17 17 17 34 34 35 35 6 6 8 8 5 5 8 8 5 5 6 6 1 1 4 4 4 4 12 12 4 4 7 7 1 1 6 6 4 4 19 19 2 2 8 8 5 5 20 20 6 6 21 21 7 7 25 25 12 12 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 5 5 5 5 7 7 7 7 13 13 13 13 13 13 9 9 9 9 17 17 17 17 17 17 18 18 18 18 18 18 11 11 11 11 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 12 12 12 12 14 14 14 14 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 4 10 4 10 6 14 6 14 22 23 24 22 23 24 8 11 8 11 28 29 30 28 29 30 31 32 33 31 32 33 9 10 9 10 1 10 1 10 7 12 7 12 9 19 9 19 11 20 11 20 1 14 1 14 15 21 15 21 16 25 16 25 2 11 2 11 3 10 3 10 3 9 3 9 16 26 16 26 15 27 15 27 14 27 14 0.9524 -179.2045 179.0976 -1.0593 -0.953 179.1836 -179.0773 1.0593 -80.8891 40.0348 158.5005 96.9381 -142.138 -23.6723 104.2912 -75.9062 -103.465 76.3376 -154.0128 85.4284 -35.5428 53.1161 -67.4427 171.5861 154.0154 35.5186 -85.4403 -53.1142 -171.611 67.4301 179.9583 -0.2019 -0.2388 179.6011 -0.5786 179.5657 179.4535 -0.4022 -0.0032 -179.9488 179.9573 0.0118 0.0976 -179.8962 -179.8594 0.1467 -179.3936 1.1518 0.4309 -179.0237 0.5813 -179.5428 -179.4637 0.4123 179.8159 -0.1359 -0.1243 179.9239 179.411 -1.0162 -0.4366 179.1361 179.9611 0.1551 -0.0448 -179.8508 -0.0861 -179.9253 179.716 -0.1231 179.9979 -0.1645 -0.5382 179.2994 -0.118 -179.9473 179.8339 0.0046 0.1863 179.978 -179.3935 0.3982 0.0886 -179.7026 179.9186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1805999999999 AuxInfo=1/0/N:17,18,13,15,16,12,14,8,10,6,4,11,7,5,9,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35NNNC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1s6;s4;s2s8;s5;s3s9s10;s6;s1;s7;s12;s14s15;s2;s2;s8;s10;s12;s13;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.631888 0.000000 4.954974 3.024335 0.000000 2.313693 3.693790 4.228677 0.000000 1.410153 4.251006 3.688825 1.438833 0.000000 2.320058 5.001440 5.645598 1.450013 2.326484 0.000000 1.419930 6.009369 5.981898 2.324134 2.299357 1.440729 0.000000 3.623057 2.392192 3.753661 1.393529 2.446214 2.610385 3.703356 0.000000 4.188437 1.457402 2.482179 2.416488 2.797768 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0.91372 0.94122 0.80236 0.07473 0.12829 0.26756 1.17436 0.81413 0.75112 0.51344 0.91859 0.93067 0.77968 0.01276 0.10728 0.25724 1.17437 0.81413 0.75326 0.52296 0.93933 0.91305 0.76950 0.13633 -0.04202 0.25125 1.17430 0.81429 0.73376 0.69848 0.89430 0.93000 0.85142 0.19206 0.20253 0.14982 1.17429 0.81430 0.73259 0.70089 0.90950 0.94574 0.82420 0.20470 0.20572 0.12990 0.51428 0.21456 0.52059 0.25442 0.52003 0.24123 0.51083 0.24926 0.51185 0.25516 0.51076 0.25386 0.52100 0.24136 0.52016 0.25665 0.51959 0.25790 0.51346 0.25592 0.52459 0.30002 0.51216 0.24012 0.51525 0.26929 0.51253 0.24397 0.51623 0.27220 0.50612 0.21010 0.50318 0.22753 1.7522 3.3756 -0.8846 3.9048 -90.4085 -92.1466 -111.8321 -0.7666 -4.6090 -2.0744 7.7206 5.9825 -13.7031 -0.7666 -4.6090 -2.0744 13.3436 46.7921 -0.1878 -19.4234 23.6017 -18.2228 4.7118 2.8092 -4.0799 -8.6578 -4833.7240 -1387.9601 -285.8187 61.3255 -68.4065 109.2157 -7.5821 3.5757 5.8272 -1030.3680 -988.1680 -319.7245 -31.7060 -15.0125 -14.3187 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 0 222.1805999999999 AuxInfo=1/0/N:17,18,13,15,16,12,14,8,10,6,4,11,7,5,9,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35NNNC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1s6;s4;s2s8;s5;s3s9s10;s6;s1;s7;s12;s14s15;s2;s2;s8;s10;s12;s13;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.657601 0.000000 4.976498 2.878959 0.000000 2.313944 3.765978 4.243664 0.000000 1.407786 4.269424 3.712235 1.437278 0.000000 2.317810 5.102462 5.667524 1.456594 2.325823 0.000000 1.412617 6.074872 5.998968 2.326087 2.292503 1.440794 0.000000 3.635346 2.462964 3.736106 1.412568 2.451202 2.644776 3.727189 0.000000 4.214698 1.445687 2.454363 2.453348 2.823776 3.874074 4.704683 1.409004 0.000000 2.540949 3.819035 2.444039 2.491717 1.408313 3.675607 3.669401 2.866377 2.492906 0.000000 3.781557 2.521406 1.397459 2.846446 2.427920 4.272172 4.676268 2.468589 1.448201 1.421637 0.000000 3.645362 5.822408 6.866869 2.641481 3.726620 1.413767 2.463109 3.425186 4.806813 5.040678 5.474029 0.000000 1.458744 6.744744 5.489584 3.724445 2.544655 3.733140 2.559169 4.964522 5.309006 3.134294 4.543917 4.985466 0.000000 2.553215 7.441203 7.385040 3.675439 3.672928 2.491425 1.410004 5.041738 6.095025 5.012753 6.078493 2.876163 3.170056 0.000000 4.202469 7.225263 8.098460 3.860420 4.687382 2.437917 2.807543 4.804443 6.161303 6.077703 6.701371 1.412910 5.312498 2.470502 0.000000 3.780342 7.923582 8.318359 4.255293 4.663507 2.829365 2.418230 5.460939 6.698631 6.063608 6.951634 2.464082 4.569365 1.414473 1.421693 0.000000 6.505991 1.468510 3.323403 4.708336 5.142526 6.009053 6.957767 3.467856 2.508767 4.593758 3.293683 6.690661 7.530487 8.311149 8.078013 8.788424 0.000000 6.509841 1.468523 3.329004 4.703101 5.142732 6.000598 6.951985 3.461510 2.508812 4.595452 3.297269 6.678079 7.531557 8.301067 8.064016 8.775322 2.497894 0.000000 4.508276 2.638949 4.599981 2.194538 3.460209 3.007029 4.318489 1.095183 2.148150 3.961088 3.448692 3.330873 5.904529 5.498276 4.741698 5.649647 3.557579 3.547263 0.000000 2.874128 4.705562 2.686952 3.490731 2.192996 4.515720 4.207756 3.962508 3.486201 1.096210 2.187535 5.919475 2.924237 5.426343 6.831088 6.622951 5.375027 5.372747 5.057104 0.000000 4.502286 5.493274 6.987567 2.982067 4.296308 2.184501 3.463753 3.306595 4.711527 5.473741 5.635894 1.095952 5.908197 3.972083 2.181971 3.457239 6.322621 6.308446 2.865214 6.452121 0.000000 2.137976 7.062689 5.659129 4.225233 3.036363 4.283531 3.157269 5.399164 5.657856 3.441977 4.818380 5.511792 1.108045 3.681808 5.818406 5.050710 7.979603 7.655494 6.349011 3.098307 6.418852 0.000000 2.110469 6.649717 5.052978 4.086547 2.754567 4.373473 3.372941 5.160823 5.263656 2.909451 4.298868 5.692523 1.104622 4.101479 6.141901 5.476592 7.272262 7.495387 6.170892 2.432485 6.540075 1.796409 0.000000 2.104874 7.655513 6.526311 4.389172 3.406439 4.068359 2.702217 5.718968 6.213210 4.154916 5.545328 5.137029 1.102281 2.815842 5.184128 4.210593 8.393006 8.509125 6.575640 3.972596 6.149748 1.793586 1.782857 0.000000 2.892416 8.249548 7.867804 4.519226 4.217751 3.492292 2.195596 5.922691 6.854597 5.432513 6.642127 3.971505 2.974608 1.095450 3.461517 2.182919 9.104090 9.091913 6.476818 5.641183 5.067380 3.401702 3.919836 2.306755 0.000000 5.297176 7.918327 9.033391 4.793692 5.730590 3.432339 3.903010 5.576847 6.971515 7.104517 7.637732 2.176265 6.397211 3.454348 1.095614 2.179987 8.739700 8.723540 5.332452 7.894200 2.511009 6.885617 7.229217 6.222294 4.354268 0.000000 4.704606 9.016586 9.377880 5.349199 5.696062 3.925214 3.414137 6.553661 7.794234 7.083055 8.021178 3.450318 5.292352 2.172487 2.181269 1.095969 9.871865 9.856653 6.710088 7.575600 4.353566 5.721201 6.218409 4.757558 2.504026 2.500105 0.000000 7.462527 2.117548 4.325955 5.513763 6.107701 6.731583 7.798014 4.179215 3.393854 5.642507 4.330079 7.243826 8.552265 9.118972 8.639091 9.474478 1.108192 2.722662 4.003478 6.452909 6.727261 8.991536 8.341675 9.398764 9.969563 9.199182 10.546809 0.000000 6.884924 2.191093 2.966234 5.357065 5.521271 6.729558 7.524099 4.246063 3.064611 4.712570 3.387352 7.550288 7.741131 8.904855 8.917985 9.513675 1.120963 2.911875 4.525164 5.302473 7.280690 8.154426 7.342486 8.646333 9.610980 9.645630 10.599347 1.791374 0.000000 6.163398 2.110357 3.694755 4.409029 4.889422 5.603702 6.538851 3.304410 2.638290 4.507957 3.417649 6.245695 7.211911 7.841373 7.586110 8.284302 1.103031 3.423789 3.388185 5.316817 5.908374 7.798631 6.933507 7.979140 8.637087 8.237218 9.345701 1.789826 1.792628 0.000000 7.466012 2.117825 4.330288 5.509537 6.108034 6.724311 7.793083 4.174233 3.394095 5.643999 4.332914 7.232535 8.553326 9.110046 8.626338 9.462632 2.722987 1.108200 3.994666 6.451119 6.714299 8.707814 8.535337 9.501844 9.958709 9.184189 10.532894 2.476356 3.220200 3.690487 0.000000 6.170236 2.110510 3.702971 4.399746 4.889777 5.588606 6.528581 3.293397 2.638428 4.510735 3.423330 6.223250 7.213711 7.823480 7.561250 8.261068 3.423909 1.103027 3.370269 5.312737 5.883142 7.230799 7.322553 8.183552 8.615526 8.208622 9.318813 3.690325 3.920989 4.205970 1.789902 0.000000 6.889065 2.190888 2.973179 5.351687 5.521398 6.720805 7.517879 4.240001 3.064494 4.714324 3.391173 7.537406 7.742247 8.893951 8.903343 9.499682 2.911485 1.121051 4.515760 5.299625 7.266481 7.786420 7.597625 8.776636 9.597607 9.628734 10.582973 3.219648 2.890925 3.920622 1.791335 1.792660 0.000000 5.150712 3.893594 1.015128 4.855801 4.053766 6.212106 6.328227 4.568535 3.384037 2.658842 2.107570 7.496552 5.391545 7.663603 8.647434 8.717075 4.250726 4.257412 5.503796 2.467974 7.728542 5.484333 4.820892 6.431825 8.016420 9.632228 9.741656 5.251208 3.747866 4.564286 5.256609 4.574455 3.756345 0.000000 5.853095 2.513070 1.014269 4.822504 4.524190 6.276964 6.773438 4.042440 2.642620 3.363372 2.099535 7.368944 6.461768 8.177321 8.669924 9.018726 2.764311 2.766576 4.727355 3.697753 7.349007 6.634902 6.048391 7.491127 8.730356 9.544982 10.097035 3.645303 2.248327 3.377686 3.647058 3.380542 2.251138 1.747281 0.000000 0.8681498 0.2502895 0.2029039 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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51789 LenC2= 9105 LenP2D= 29909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.53D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -744.748653825900 -744.836018491412 -0.087364665513 -744.991074315774 -0.155055824362 -744.649014072073 0.342060243701 -745.005699969472 -0.356685897400 -745.042772532854 -0.037072563382 -745.043143138912 -0.000370606058 -745.043154495764 -0.000011356851 -745.043156872751 -0.000002376988 -745.043244044078 -0.000087171327 -745.043244403156 -0.000000359078 -745.043244286818 0.000000116338 -745.043244572547 -0.000000285728 -745.043244579229 -0.000000006682 -745.043244579494 -0.000000000266 -745.043244579552 -0.000000000058 -745.043244579545 0.000000000007 -745.043244580 17 7.417100173293e+02 -4.250253857169e+03 1.504400683964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.89368231e-01 1.32805689e+00 -3.48044436e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003052620 0.000665239 0.000545640 0.016847764 0.019246284 -0.000842561 -0.000698599 -0.007436164 -0.005715101 -0.011445457 0.008439197 0.000775994 -0.009859363 -0.004811502 -0.001527992 0.004710394 0.014288969 0.000150284 0.014832206 0.003699509 -0.001299808 -0.004016216 -0.001114461 -0.000481363 -0.002938284 -0.013380269 -0.000405759 -0.008975020 -0.002688401 0.000535801 0.013701866 0.002943292 0.002903069 0.004075331 -0.007219968 -0.000012133 -0.000051046 -0.003265285 0.000043492 0.004006779 0.009924394 -0.000032154 -0.006125127 -0.009642597 0.000005865 -0.012180089 -0.003583190 0.000161212 -0.008761756 -0.017766834 0.001144838 -0.005995563 -0.013622219 0.001062638 0.004108751 -0.000857577 -0.000214652 0.002747466 0.008933051 0.000299611 0.002056373 -0.005290222 -0.000015655 -0.000552608 0.001135509 0.001238185 -0.000180120 -0.002205453 -0.000367681 0.000242686 -0.000524750 -0.000244623 -0.004829533 0.006207307 0.000201935 -0.002931716 -0.004642789 0.000050985 -0.004689563 -0.000107868 0.000067418 0.003420603 0.000091538 -0.000034450 0.007670785 0.006736950 -0.001297371 -0.000734744 0.001233734 0.000014906 0.003047409 -0.001955926 -0.000052427 -0.000257985 0.000018891 -0.000239561 0.003717446 0.008179473 -0.000437298 -0.002202235 0.011588265 0.001333924 0.005291787 -0.003216128 0.002684793 0.019246284 0.006016933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -745.053146186163 -745.053172278948 -0.000026092785 -745.053289735346 -0.000117456397 -745.053289320918 0.000000414428 -745.053290369988 -0.000001049070 -745.053290456572 -0.000000086584 -745.053290508119 -0.000000051547 -745.053290508551 -0.000000000432 -745.053290508711 -0.000000000160 -745.053290508690 0.000000000020 -745.053290508706 -0.000000000016 -745.053290509 11 7.412168876535e+02 -4.233053337788e+03 1.496166062635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.034455 -14.002030 -13.983552 -9.942421 -9.935282 -9.930583 -9.928190 -9.915824 -9.910064 -9.909986 -9.894589 -9.894441 -9.891495 -9.891269 -9.890378 -9.890290 -9.888205 -9.886083 -0.893481 -0.846850 -0.814964 -0.758915 -0.747735 -0.698870 -0.670323 -0.665954 -0.635085 -0.632684 -0.623005 -0.571255 -0.561921 -0.530895 -0.518425 -0.508254 -0.475538 -0.469450 -0.456474 -0.437291 -0.418126 -0.411304 -0.403888 -0.400336 -0.393221 -0.382428 -0.377498 -0.372117 -0.364092 -0.361969 -0.348683 -0.344557 -0.340730 -0.322004 -0.320993 -0.315963 -0.313343 -0.292132 -0.286680 -0.279465 -0.255413 -0.213993 -0.213260 -0.165784 -0.154739 -0.152290 -0.039880 -0.018359 0.003603 0.020935 0.051391 0.078310 0.089458 0.092331 0.100982 0.103073 0.113777 0.115661 0.123630 0.127263 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155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.15909 0.83111 0.81369 0.72578 0.96209 0.95939 1.18275 0.12622 0.06375 0.42556 1.15911 0.83124 0.79768 0.75968 0.96411 1.22317 0.89499 0.12954 0.43215 0.06619 1.15901 0.83141 0.80849 0.76388 0.96027 0.97175 1.22570 0.20586 0.19760 0.56997 1.17422 0.81382 0.74225 0.44586 0.91777 0.89036 0.84198 -0.11139 -0.14124 0.23829 1.17434 0.81383 0.76062 0.33381 0.85064 0.92566 0.81218 -0.06203 -0.09317 0.20277 1.17429 0.81380 0.74855 0.44284 0.90259 0.91701 0.80934 -0.12374 -0.11158 0.22787 1.17434 0.81384 0.76038 0.32908 0.92489 0.84316 0.82128 -0.09917 -0.00904 0.21144 1.17438 0.81388 0.74905 0.58397 0.91667 0.94437 0.75276 0.14222 0.23843 0.24068 1.17431 0.81406 0.74466 0.37997 0.85285 0.86588 0.86569 -0.07008 -0.13981 0.25579 1.17419 0.81413 0.72947 0.57093 0.89378 0.91602 0.86283 0.17221 0.17725 0.30588 1.17445 0.81389 0.76559 0.35963 0.85255 0.91717 0.77984 -0.10893 -0.17535 0.18642 1.17436 0.81405 0.74846 0.55451 0.92111 0.92847 0.76720 0.09722 0.14850 0.25022 1.17421 0.81441 0.73259 0.71236 0.95395 0.78979 0.95730 0.20273 0.10034 0.21480 1.17431 0.81413 0.74417 0.53059 0.90576 0.93021 0.80092 0.07303 0.13382 0.27084 1.17439 0.81416 0.75068 0.52507 0.90978 0.92324 0.77643 0.01285 0.10646 0.26284 1.17441 0.81416 0.75285 0.53575 0.93221 0.90320 0.76593 0.13176 -0.03235 0.25710 1.17430 0.81437 0.73216 0.69355 0.90536 0.92957 0.83433 0.19285 0.20941 0.13543 1.17430 0.81437 0.73214 0.69381 0.90712 0.92888 0.83320 0.19440 0.20911 0.13433 0.51358 0.22900 0.51477 0.26483 0.51643 0.25176 0.51013 0.25352 0.51132 0.25573 0.51173 0.25271 0.51625 0.25919 0.51651 0.26529 0.51649 0.26579 0.51253 0.27132 0.51251 0.31069 0.51201 0.24586 0.51253 0.27128 0.51203 0.24587 0.51250 0.31076 0.49703 0.20409 0.49467 0.19637 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 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.249444 -0.257847 -0.693938 0.188064 0.281327 0.199039 0.229814 -0.556419 0.256691 -0.616690 0.434752 -0.404100 -0.652474 -0.377777 -0.255904 -0.235022 -0.621340 -0.621660 0.257420 0.220397 0.231810 0.236350 0.232945 0.235559 0.224556 0.218207 0.217720 0.216154 0.176798 0.242125 0.216189 0.242100 0.176745 0.298885 0.308966 0.00000 9.02251435e-01 1.26353859e+00 2.02546312e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2933 3.2116 0.0515 3.9467 -89.5896 -90.1530 -112.7030 -0.8875 0.0689 0.0363 7.8923 7.3289 -15.2211 -0.8875 0.0689 0.0363 21.2960 39.5972 1.2460 -9.5824 27.3839 0.3716 5.0849 1.3094 0.0782 0.2263 -4930.5437 -1388.7131 -292.1699 86.0774 0.8044 100.2010 -2.4082 -4.8210 0.3358 -1020.6109 -1023.7046 -325.6019 -1.0035 0.2943 -16.5697 0 -745.0532905 3.912E-9 1.601E-5 5.8677089,5.4488312,-11.3165401,-0.6598357,0.0512335,0.0269559 C01 [X(C15H17N3)] 0.9022514 1.2635386 0.0202546 @ -0.000012960 0.000005002 -0.000031307 -0.000024894 0.000034760 0.000017685 -0.000024268 -0.000009235 0.000005304 0.000022015 -0.000034676 -0.000004155 0.000042100 0.000012500 0.000023657 -0.000007985 -0.000008923 -0.000007130 -0.000021900 -0.000014791 0.000020272 -0.000029133 0.000015870 0.000000482 0.000001865 -0.000024597 -0.000005817 -0.000023908 0.000010154 -0.000004826 0.000037689 0.000020982 -0.000002274 -0.000005348 0.000007813 -0.000001538 0.000006522 -0.000004220 0.000015853 -0.000002072 -0.000015320 0.000000251 0.000011328 0.000010761 0.000001848 0.000016864 0.000000068 0.000000151 -0.000050120 -0.000021735 0.000052455 -0.000010379 0.000004788 -0.000042720 0.000011728 0.000001822 0.000002815 -0.000001581 -0.000013530 -0.000002268 -0.000000714 0.000006991 0.000001326 -0.000002864 -0.000006804 -0.000002727 -0.000006895 0.000002088 -0.000006551 -0.000002128 0.000001118 -0.000006373 0.000004397 -0.000016448 0.000001604 0.000007606 0.000002640 0.000000559 0.000008118 -0.000004475 -0.000000856 0.000015835 0.000005653 -0.000014700 0.000028091 0.000012334 -0.000005370 0.000013196 0.000011868 0.000001849 0.000004652 0.000004108 0.000005844 0.000007063 0.000007580 -0.000001867 0.000003169 -0.000000102 -0.000008147 -0.000000562 -0.000022723 0.000003133 -0.000014527 0.000018680 -0.000006459 222.1805999999999 AuxInfo=1/0/N:17,18,13,15,16,12,14,8,10,6,4,11,7,5,9,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35NNNC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1s6;s4;s2s8;s5;s3s9s10;s6;s1;s7;s12;s14s15;s2;s2;s8;s10;s12;s13;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000258743 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H17N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 222.1805999999999 0 1 AuxInfo=1/0/N:17,18,13,15,16,12,14,8,10,6,4,11,7,5,9,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35NNNC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1s6;s4;s2s8;s5;s3s9s10;s6;s1;s7;s12;s14s15;s2;s2;s8;s10;s12;s13;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14665.inp" -scrdir="/scratch/" chk=000258743-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 000258743 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000178 0.000032 0.011269 0.003166 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.307789e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1250.6171236602 214 500 214 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1805999999999 AuxInfo=1/0/N:17,18,13,15,16,12,14,8,10,6,4,11,7,5,9,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35NNNC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1s6;s4;s2s8;s5;s3s9s10;s6;s1;s7;s12;s14s15;s2;s2;s8;s10;s12;s13;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.657600 0.000000 4.976497 2.878958 0.000000 2.313943 3.765978 4.243664 0.000000 1.407785 4.269424 3.712235 1.437277 0.000000 2.317809 5.102463 5.667524 1.456594 2.325823 0.000000 1.412618 6.074872 5.998968 2.326087 2.292503 1.440793 0.000000 3.635346 2.462964 3.736106 1.412568 2.451202 2.644776 3.727189 0.000000 4.214697 1.445687 2.454363 2.453348 2.823775 3.874074 4.704682 1.409004 0.000000 2.540949 3.819035 2.444039 2.491717 1.408313 3.675607 3.669401 2.866377 2.492906 0.000000 3.781556 2.521406 1.397459 2.846445 2.427920 4.272172 4.676268 2.468590 1.448201 1.421636 0.000000 3.645362 5.822407 6.866869 2.641482 3.726620 1.413767 2.463109 3.425186 4.806812 5.040678 5.474029 0.000000 1.458744 6.744743 5.489583 3.724445 2.544655 3.733140 2.559170 4.964521 5.309005 3.134293 4.543916 4.985466 0.000000 2.553216 7.441203 7.385040 3.675440 3.672928 2.491425 1.410004 5.041738 6.095024 5.012754 6.078493 2.876164 3.170057 0.000000 4.202469 7.225263 8.098460 3.860420 4.687382 2.437917 2.807542 4.804443 6.161302 6.077703 6.701371 1.412910 5.312498 2.470502 0.000000 3.780342 7.923582 8.318359 4.255292 4.663507 2.829364 2.418229 5.460939 6.698630 6.063608 6.951634 2.464082 4.569364 1.414472 1.421693 0.000000 6.505991 1.468511 3.323403 4.708337 5.142527 6.009054 6.957768 3.467856 2.508768 4.593759 3.293684 6.690661 7.530488 8.311150 8.078013 8.788424 0.000000 6.509841 1.468523 3.329003 4.703101 5.142732 6.000598 6.951985 3.461511 2.508813 4.595452 3.297270 6.678079 7.531557 8.301067 8.064016 8.775322 2.497895 0.000000 4.508276 2.638949 4.599981 2.194538 3.460209 3.007029 4.318489 1.095183 2.148150 3.961089 3.448692 3.330872 5.904528 5.498276 4.741698 5.649647 3.557579 3.547264 0.000000 2.874127 4.705562 2.686953 3.490730 2.192995 4.515719 4.207756 3.962508 3.486201 1.096209 2.187535 5.919474 2.924236 5.426343 6.831087 6.622950 5.375027 5.372747 5.057103 0.000000 4.502285 5.493274 6.987567 2.982067 4.296308 2.184501 3.463753 3.306594 4.711526 5.473741 5.635894 1.095951 5.908196 3.972083 2.181970 3.457239 6.322621 6.308446 2.865214 6.452120 0.000000 2.137976 7.062688 5.659130 4.225232 3.036363 4.283530 3.157269 5.399164 5.657855 3.441977 4.818380 5.511792 1.108045 3.681808 5.818405 5.050709 7.979603 7.655494 6.349010 3.098307 6.418851 0.000000 2.110468 6.649716 5.052978 4.086546 2.754566 4.373473 3.372941 5.160823 5.263655 2.909450 4.298868 5.692522 1.104622 4.101479 6.141901 5.476592 7.272263 7.495387 6.170892 2.432484 6.540075 1.796409 0.000000 2.104874 7.655512 6.526311 4.389171 3.406439 4.068359 2.702217 5.718968 6.213209 4.154916 5.545327 5.137029 1.102281 2.815843 5.184127 4.210592 8.393006 8.509125 6.575640 3.972595 6.149747 1.793586 1.782857 0.000000 2.892416 8.249547 7.867804 4.519226 4.217751 3.492292 2.195596 5.922690 6.854596 5.432513 6.642126 3.971505 2.974608 1.095450 3.461517 2.182918 9.104090 9.091912 6.476817 5.641182 5.067379 3.401701 3.919836 2.306755 0.000000 5.297176 7.918327 9.033391 4.793692 5.730590 3.432339 3.903010 5.576847 6.971515 7.104517 7.637732 2.176265 6.397211 3.454348 1.095614 2.179987 8.739700 8.723540 5.332452 7.894199 2.511009 6.885616 7.229216 6.222293 4.354267 0.000000 4.704606 9.016585 9.377880 5.349199 5.696062 3.925213 3.414137 6.553660 7.794233 7.083055 8.021177 3.450318 5.292351 2.172486 2.181269 1.095969 9.871865 9.856653 6.710087 7.575599 4.353566 5.721200 6.218408 4.757557 2.504026 2.500104 0.000000 7.462527 2.117548 4.325955 5.513763 6.107701 6.731583 7.798014 4.179214 3.393854 5.642507 4.330079 7.243826 8.552264 9.118971 8.639091 9.474478 1.108191 2.722663 4.003478 6.452909 6.727260 8.991536 8.341674 9.398764 9.969563 9.199181 10.546808 0.000000 6.884924 2.191094 2.966234 5.357065 5.521271 6.729559 7.524099 4.246063 3.064611 4.712570 3.387352 7.550288 7.741131 8.904855 8.917985 9.513674 1.120963 2.911876 4.525165 5.302473 7.280690 8.154426 7.342486 8.646333 9.610980 9.645630 10.599347 1.791375 0.000000 6.163398 2.110357 3.694754 4.409029 4.889422 5.603702 6.538851 3.304410 2.638290 4.507957 3.417649 6.245694 7.211910 7.841373 7.586110 8.284302 1.103031 3.423789 3.388184 5.316817 5.908373 7.798631 6.933506 7.979140 8.637087 8.237218 9.345701 1.789826 1.792628 0.000000 7.466011 2.117825 4.330288 5.509537 6.108034 6.724312 7.793083 4.174232 3.394095 5.643999 4.332914 7.232535 8.553325 9.110046 8.626338 9.462632 2.722987 1.108200 3.994666 6.451118 6.714299 8.707814 8.535337 9.501843 9.958708 9.184189 10.532893 2.476356 3.220201 3.690486 0.000000 6.170236 2.110510 3.702971 4.399746 4.889777 5.588606 6.528581 3.293397 2.638429 4.510735 3.423331 6.223249 7.213710 7.823480 7.561250 8.261068 3.423910 1.103027 3.370269 5.312737 5.883143 7.230799 7.322553 8.183552 8.615526 8.208622 9.318813 3.690325 3.920990 4.205970 1.789902 0.000000 6.889064 2.190888 2.973178 5.351686 5.521398 6.720805 7.517879 4.240001 3.064494 4.714323 3.391173 7.537406 7.742246 8.893951 8.903342 9.499681 2.911486 1.121051 4.515760 5.299625 7.266480 7.786419 7.597625 8.776635 9.597607 9.628734 10.582972 3.219648 2.890926 3.920622 1.791335 1.792660 0.000000 5.150712 3.893594 1.015128 4.855800 4.053766 6.212106 6.328227 4.568535 3.384036 2.658842 2.107570 7.496552 5.391545 7.663604 8.647434 8.717075 4.250726 4.257412 5.503796 2.467975 7.728541 5.484334 4.820893 6.431825 8.016420 9.632228 9.741656 5.251207 3.747865 4.564286 5.256608 4.574455 3.756344 0.000000 5.853095 2.513070 1.014269 4.822503 4.524190 6.276964 6.773439 4.042440 2.642620 3.363372 2.099535 7.368943 6.461767 8.177321 8.669924 9.018726 2.764311 2.766576 4.727355 3.697753 7.349006 6.634902 6.048391 7.491127 8.730355 9.544982 10.097035 3.645303 2.248327 3.377686 3.647057 3.380542 2.251138 1.747281 0.000000 C15H17N3 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 0 222.1805999999999 AuxInfo=1/0/N:17,18,13,15,16,12,14,8,10,6,4,11,7,5,9,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35NNNC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1s6;s4;s2s8;s5;s3s9s10;s6;s1;s7;s12;s14s15;s2;s2;s8;s10;s12;s13;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8681498 0.2502895 0.2029039 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= 10153 NPrTT= 51789 LenC2= 9105 LenP2D= 29909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.53D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -744.771503005127 -744.856757602873 -0.085254597746 -745.007283419986 -0.150525817113 -744.704729015422 0.302554404563 -745.020122628840 -0.315393613417 -745.052883864104 -0.032761235264 -745.053170019713 -0.000286155609 -745.053186418435 -0.000016398722 -745.053187455876 -0.000001037441 -745.053310130550 -0.000122674674 -745.053310292962 -0.000000162413 -745.053310407771 -0.000000114809 -745.053310628753 -0.000000220982 -745.053310640125 -0.000000011373 -745.053310640543 -0.000000000417 -745.053310640550 -0.000000000007 -745.053310640617 -0.000000000067 -745.053310641 17 7.412168446564e+02 -4.233053358974e+03 1.496166080017e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605930. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 8.61D+02 2.21D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 1.32D+02 1.52D+00. 105 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 6.53D-01 8.08D-02. 105 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 2.30D-04 1.19D-03. 66 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 3.19D-08 1.69D-05. 13 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 3.65D-12 1.84D-07. 2 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 1.94D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 501 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.702 22.755 195.688 -0.374 0.833 94.642 589.179 61.523 404.172 -0.500 1.369 144.916 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2556S 2018-02-21T21:17:30.000+01:00 -14.03445 -14.00202 -13.98355 -9.94242 -9.93528 -9.93058 -9.92819 -9.91582 -9.91007 -9.90999 -9.89459 -9.89444 -9.89149 -9.89127 -9.89038 -9.89029 -9.88821 -9.88608 -0.89348 -0.84685 -0.81496 -0.75892 -0.74774 -0.69887 -0.67032 -0.66595 -0.63509 -0.63268 -0.62300 -0.57126 -0.56192 -0.53089 -0.51843 -0.50826 -0.47554 -0.46945 -0.45648 -0.43729 -0.41813 -0.41130 -0.40389 -0.40034 -0.39322 -0.38243 -0.37750 -0.37212 -0.36409 -0.36197 -0.34868 -0.34456 -0.34073 -0.32200 -0.32099 -0.31596 -0.31334 -0.29213 -0.28668 -0.27946 -0.25541 -0.21399 -0.21326 -0.16578 -0.15474 -0.15229 -0.03988 -0.01836 0.00360 0.02094 0.05139 0.07831 0.08946 0.09233 0.10098 0.10307 0.11378 0.11565 0.12363 0.12726 0.13198 0.13735 0.14264 0.14737 0.14990 0.15865 0.16682 0.17667 0.17879 0.18427 0.18755 0.19779 0.20495 0.21053 0.21290 0.21830 0.22232 0.23825 0.24108 0.24838 0.25888 0.26449 0.27342 0.27657 0.28215 0.28483 0.29011 0.29680 0.30578 0.31398 0.32113 0.32560 0.32928 0.33966 0.34393 0.35805 0.36494 0.36785 0.37244 0.37732 0.38193 0.39310 0.39666 0.40298 0.41313 0.41516 0.41646 0.42423 0.43250 0.44034 0.44831 0.45297 0.45889 0.46632 0.47173 0.48385 0.49291 0.50325 0.51565 0.52134 0.54248 0.55701 0.57348 0.58479 0.59826 0.61583 0.62140 0.62819 0.64499 0.65156 0.66608 0.69258 0.69651 0.70823 0.72181 0.75308 0.77398 0.80836 0.82205 0.84696 0.85762 0.86577 0.89435 0.91654 0.92981 0.93360 0.94484 0.95351 0.98137 0.98762 1.00650 1.01409 1.02200 1.04538 1.05407 1.07211 1.07519 1.09412 1.10737 1.11074 1.11817 1.13456 1.16367 1.17714 1.17905 1.19841 1.21425 1.22029 1.22677 1.26173 1.26621 1.31220 1.36006 1.42083 1.44347 1.48527 1.53796 1.57425 22.28905 22.46881 22.53464 22.55745 22.57043 22.58256 22.59732 22.63179 22.63870 22.68226 22.70233 22.74725 22.75468 22.79437 22.84008 31.50803 31.55867 31.59445 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 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.249461 -0.257852 -0.693913 0.187978 0.281467 0.199009 0.229719 -0.556432 0.256852 -0.616711 0.434650 -0.404072 -0.652460 -0.377738 -0.255890 -0.235034 -0.621389 -0.621706 0.257420 0.220413 0.231816 0.236350 0.232941 0.235551 0.224556 0.218207 0.217726 0.216166 0.176808 0.242132 0.216200 0.242106 0.176755 0.298878 0.308960 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N C C C C C C C C C C C C C C C -0.249461 -0.257852 -0.086075 0.187978 0.281467 0.199009 0.229719 -0.299012 0.256852 -0.396298 0.434650 -0.172256 0.052382 -0.153182 -0.037684 -0.017308 0.013717 0.013354 0.00000 8.62385945e-01 1.29108250e+00 1.60812855e-02 3.11702299e+02 2.27547603e+01 1.95688108e+02 -3.74456914e-01 8.32502961e-01 9.46424792e+01 -0.0009 -0.0008 -0.0007 2.4536 4.5004 8.8967 47.3558 52.4572 62.3678 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.1554 52.3868 62.3502 89.8338 100.8190 122.4875 144.4760 163.7865 176.0424 189.8327 218.2148 248.6541 270.5461 287.9211 289.6581 309.3219 346.3473 364.7641 383.6994 418.1366 435.1465 451.3732 493.7883 531.4158 539.7112 573.0815 589.6350 620.8070 654.7772 701.6843 718.5251 740.5138 748.2914 749.7638 764.7023 822.2848 826.9933 847.3183 917.5737 924.7921 925.7784 964.9424 969.1970 1018.0388 1031.0738 1046.8036 1048.3578 1096.8082 1110.5950 1116.3226 1117.4188 1128.3520 1129.5434 1167.4909 1216.9289 1225.5299 1237.1456 1261.9112 1272.4820 1301.2956 1328.2998 1374.8919 1396.8813 1405.2871 1421.9731 1429.2039 1436.9149 1459.4642 1464.6043 1467.2346 1474.0219 1476.1774 1476.7668 1478.3254 1489.7791 1499.8002 1510.2042 1569.6528 1589.9862 1615.6608 1626.4483 1648.1868 2829.8167 2841.9818 2965.8259 2988.3704 2990.2203 3050.1313 3078.3263 3081.9560 3095.7714 3122.1448 3124.7888 3131.0604 3144.0637 3147.8284 3161.3245 3574.1533 3718.1144 2.4341 1.1567 3.1514 4.1305 1.9503 3.0801 1.5079 3.5573 1.1158 3.0635 4.0327 2.6629 3.4614 4.4739 3.2478 1.2175 4.5945 5.5200 1.1313 3.0875 2.8707 2.9758 3.9842 4.4852 5.2797 3.9573 5.6245 4.0675 5.2462 5.3630 6.2680 2.0939 2.1622 3.1375 2.9852 4.5212 1.9740 1.4802 1.4443 2.6538 1.4276 1.3087 4.1671 2.0388 1.5024 3.9655 1.4588 1.2166 1.9768 1.3157 1.7574 1.4241 1.4880 1.1070 2.1535 5.3775 1.3805 2.7642 3.0518 2.2164 2.5194 4.1067 4.2369 4.7332 1.1141 1.4862 1.2410 2.4638 1.0573 1.6459 1.2572 1.1991 1.9788 1.0516 1.3805 2.3913 1.7419 7.9532 6.8302 3.9404 1.3991 6.9962 1.0587 1.0606 1.0395 1.0721 1.0743 1.0959 1.0965 1.0971 1.0990 1.0844 1.0909 1.0889 1.0948 1.0922 1.1002 1.0445 1.1039 0.0032 0.0019 0.0072 0.0196 0.0117 0.0272 0.0185 0.0562 0.0204 0.0650 0.1131 0.0970 0.1493 0.2185 0.1605 0.0686 0.3247 0.4327 0.0981 0.3180 0.3203 0.3572 0.5724 0.7463 0.9061 0.7657 1.1521 0.9236 1.3252 1.5558 1.9066 0.6765 0.7133 1.0392 1.0285 1.8012 0.7954 0.6261 0.7165 1.3372 0.7209 0.7179 2.3062 1.2449 0.9411 2.5602 0.9446 0.8623 1.4365 0.9661 1.2929 1.0683 1.1186 0.8890 1.8790 4.7586 1.2449 2.5934 2.9115 2.2113 2.6190 4.5738 4.8710 5.5072 1.3272 1.7886 1.5096 3.0920 1.3363 2.0876 1.6093 1.5396 2.5426 1.3540 1.8052 3.1692 2.3408 11.5451 10.1735 6.0602 2.1806 11.1976 4.9950 5.0470 5.3872 5.6410 5.6594 6.0070 6.1217 6.1397 6.2054 6.2280 6.2762 6.2895 6.3762 6.3764 6.4781 7.8616 8.9918 0.5091 0.1857 0.9435 2.1646 2.6828 3.7936 1.0596 0.0491 3.7816 2.2585 0.2527 0.0925 6.4764 2.5378 2.9434 253.3031 1.1112 0.2254 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