Gaussian 09 GINC-KIMIK2019 CBGUSER 000247895 EM64L-G09RevD.01 28-Jan-2018 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 226.1692999999999 0 1 AuxInfo=1/0/N:11,13,12,14,7,8,15,17,16,18,5,6,9,10,3,4,2,1/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.2,16.2/rA:35ONN2N2CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s5;s6;s7;s8;s9;s10;s9;s10;s3s11;s4s12;s3s13;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s1;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28121.inp" -scrdir="/scratch/" chk=000247895.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 000247895 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 14 14 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 15.9949146 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 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 2 2 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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 2 31 5 6 15 17 16 18 7 19 20 8 21 22 9 23 24 10 25 26 11 13 12 14 15 27 16 28 17 29 18 30 32 33 34 35 1.4351 1.0037 1.5017 1.5017 1.3588 1.3593 1.3593 1.3588 1.5392 1.1127 1.1117 1.5392 1.1117 1.1127 1.5016 1.1114 1.1106 1.5016 1.1106 1.1114 1.4028 1.4032 1.4032 1.4028 1.4033 1.0866 1.4029 1.087 1.4029 1.087 1.4033 1.0866 1.0964 1.0964 1.0964 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 5 15 16 2 2 2 7 7 19 2 2 2 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 11 8 8 12 9 9 15 10 10 16 9 9 17 10 10 18 3 3 11 4 4 12 3 3 13 4 4 14 1 2 2 2 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 31 5 6 6 17 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 13 13 12 14 14 15 27 27 16 28 28 17 29 29 18 30 30 11 32 32 12 33 33 13 34 34 14 35 35 102.8751 104.9992 105.0031 111.2167 117.7698 117.7699 108.5016 112.3672 108.6581 109.8481 109.9517 107.4932 108.5023 108.6577 112.3678 109.9516 109.8483 107.4921 110.3803 109.4828 109.8308 110.7857 111.1501 105.0794 110.3799 109.8305 109.4844 111.1493 110.7845 105.0806 120.7173 120.5736 118.7083 120.5733 120.7171 118.7087 118.8584 120.8391 120.3023 118.8764 120.7472 120.3763 118.8767 120.7468 120.3765 118.8582 120.8394 120.3023 122.9022 115.9333 121.1644 122.8842 115.9236 121.1922 122.8843 115.9235 121.1923 122.9022 115.9332 121.1645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 1 1 1 6 6 6 1 1 1 5 5 5 17 17 15 15 18 18 16 16 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 5 5 23 23 24 24 6 6 25 25 26 26 7 7 13 13 7 7 11 11 8 8 14 14 8 8 12 12 9 9 27 27 10 10 28 28 9 9 29 29 10 10 30 30 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 2 5 5 5 5 5 5 6 6 6 6 6 6 15 15 17 17 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 6 7 19 20 7 19 20 8 21 22 8 21 22 11 32 13 34 12 33 14 35 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 13 11 13 11 13 12 14 12 14 12 14 15 27 15 27 17 29 17 29 16 28 16 28 18 30 18 30 3 32 3 32 4 33 4 33 3 34 3 34 4 35 4 35 -121.3365 121.2963 76.3535 -45.3053 -164.1231 -170.5984 67.7428 -51.0751 -76.3562 164.1204 45.3037 170.5982 51.0748 -67.7419 0.0494 -179.9514 -0.0243 179.9626 0.0242 -179.9627 -0.0496 179.9511 175.9463 -61.8457 53.0482 -60.8639 61.3441 176.238 57.2366 179.4446 -65.6615 -175.918 -53.0214 61.8746 -57.2084 65.6882 -179.4158 60.8909 -176.2125 -61.3165 -94.7011 84.9687 143.8606 -36.4696 27.4235 -152.9068 -84.957 94.713 152.9196 -27.4104 36.4823 -143.8477 179.8531 -0.2611 0.1773 -179.9369 -179.8305 0.255 -0.1542 179.9313 179.8305 -0.2553 0.154 -179.9318 -179.8534 0.2603 -0.1774 179.9364 -0.1283 179.8726 179.9853 -0.0138 -0.0786 179.9076 -179.9932 -0.007 0.079 -179.9073 179.9938 0.0075 0.1285 -179.8722 -179.9846 0.0147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 210 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= 8413 LenP2D= 26980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.63D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00259 0.00346 0.00554 0.00745 0.00764 0.00830 0.01506 0.01521 0.02046 0.02048 0.02049 0.02050 0.02051 0.02054 0.02070 0.02077 0.02099 0.02110 0.02114 0.02120 0.02188 0.02198 0.04068 0.04118 0.04258 0.04270 0.05092 0.05151 0.05343 0.05532 0.05563 0.08982 0.09059 0.09067 0.09192 0.12516 0.12629 0.12680 0.12752 0.14114 0.15846 0.15921 0.15999 0.15999 0.16000 0.16000 0.16000 0.16003 0.16129 0.20110 0.21658 0.21957 0.21970 0.22000 0.22016 0.22814 0.22819 0.23054 0.23877 0.23895 0.24986 0.25268 0.28510 0.28593 0.29350 0.32148 0.32200 0.32210 0.32313 0.32387 0.32425 0.32451 0.32538 0.32621 0.32697 0.33189 0.34077 0.34079 0.34082 0.34083 0.35158 0.35177 0.35207 0.35256 0.36166 0.41209 0.41209 0.43167 0.43509 0.45098 0.45139 0.45145 0.46429 0.47118 0.50962 0.51437 0.52444 0.52447 RFO step: Lambda=-6.47690656D-08. 1 2 0.00072840 0.00000029 0.00000013 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.87908 1.87627 2.82086 2.82086 2.58332 2.58447 2.58447 2.58332 2.92350 2.10354 2.09197 2.92351 2.09197 2.10354 2.86889 2.08807 2.08912 2.86889 2.08913 2.08806 2.67946 2.68122 2.68122 2.67946 2.67102 2.07155 2.66931 2.07146 2.66930 2.07146 2.67101 2.07155 2.07160 2.07147 2.07147 2.07160 1.78444 1.83320 1.83322 1.94376 2.03404 2.03404 1.94074 1.93967 1.86002 1.91896 1.91760 1.88516 1.94073 1.85999 1.93970 1.91758 1.91897 1.88516 1.94412 1.88146 1.89216 1.92694 1.93325 1.88397 1.94413 1.89212 1.88149 1.93322 1.92697 1.88397 2.12492 2.11596 2.04186 2.11601 2.12486 2.04186 2.08792 2.10366 2.09157 2.08783 2.10334 2.09198 2.08783 2.10333 2.09198 2.08793 2.10365 2.09157 2.15727 2.01879 2.10713 2.15745 2.01817 2.10756 2.15745 2.01817 2.10756 2.15726 2.01879 2.10713 -2.11569 2.11553 1.20469 -0.93919 -2.98900 -3.10321 1.03609 -1.01372 -1.20450 2.98923 0.93941 3.10342 1.01396 -1.03585 0.00181 -3.13655 -0.00133 3.13773 0.00133 -3.13773 -0.00181 3.13654 3.10278 -1.06389 0.97133 -1.02466 1.09186 3.12708 1.04788 -3.11879 -1.08357 -3.10225 -0.97086 1.06435 -1.04739 1.08400 3.11921 1.02514 -3.12665 -1.09144 -1.66918 1.43909 2.52423 -0.65068 0.43835 -2.73656 -1.43948 1.66878 2.73625 -0.43868 0.65036 -2.52456 3.11117 -0.03870 0.00155 3.13487 -3.11090 0.04055 -0.00110 -3.13284 3.11089 -0.04057 0.00110 3.13283 -3.11115 0.03870 -0.00154 -3.13487 -0.00200 3.13620 -3.13538 0.00283 -0.00105 3.13789 -3.13284 0.00609 0.00104 -3.13789 3.13284 -0.00609 0.00199 -3.13621 3.13537 -0.00282 -0.00003 -0.00003 0.00006 0.00006 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00003 -0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00005 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00005 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00006 0.00001 0.00006 0.00006 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 -0.00003 -0.00001 0.00003 -0.00001 -0.00003 0.00006 0.00002 0.00001 0.00006 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00005 0.00000 0.00004 0.00000 0.00004 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00010 -0.00010 0.00006 0.00004 0.00004 0.00000 -0.00010 0.00006 -0.00001 0.00006 -0.00001 0.00000 0.00006 -0.00010 0.00006 -0.00001 -0.00001 0.00004 0.00006 -0.00003 0.00003 0.00007 -0.00017 0.00004 -0.00003 0.00006 0.00007 0.00003 -0.00017 -0.00004 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00032 0.00040 0.00043 0.00018 0.00025 0.00028 -0.00032 -0.00043 -0.00040 -0.00018 -0.00028 -0.00025 -0.00002 -0.00001 0.00004 0.00002 -0.00004 -0.00002 0.00002 0.00001 -0.00007 0.00002 -0.00016 -0.00020 -0.00010 -0.00029 -0.00018 -0.00008 -0.00027 0.00007 0.00016 -0.00003 0.00017 0.00027 0.00008 0.00019 0.00029 0.00010 -0.00001 -0.00002 -0.00013 -0.00014 0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00004 0.00013 0.00012 0.00003 0.00003 0.00004 0.00004 -0.00001 -0.00006 -0.00002 -0.00007 0.00001 0.00006 0.00002 0.00007 -0.00003 -0.00003 -0.00004 -0.00004 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 -0.00005 -0.00001 0.00001 0.00003 0.00005 0.00001 0.00003 0.00001 0.00003 0.00012 -0.00007 0.00018 0.00018 -0.00004 -0.00003 -0.00003 -0.00004 -0.00012 0.00000 -0.00008 -0.00012 -0.00008 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00008 -0.00014 -0.00015 -0.00001 0.00002 0.00002 -0.00001 -0.00006 -0.00008 0.00011 -0.00007 0.00010 -0.00001 -0.00008 -0.00005 -0.00007 0.00011 0.00010 0.00022 -0.00006 0.00000 -0.00015 -0.00008 0.00007 0.00022 0.00000 -0.00006 -0.00008 -0.00015 0.00007 0.00004 -0.00007 0.00003 -0.00007 0.00004 0.00003 -0.00003 -0.00004 0.00008 -0.00003 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-0.00003 0.00007 0.00004 -0.00001 0.00007 -0.00001 0.00004 0.00002 0.00001 0.00000 0.00003 0.00007 0.00001 0.00005 0.00002 0.00005 0.00002 0.00007 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00024 -0.00025 0.00005 0.00006 0.00006 -0.00001 -0.00015 -0.00002 0.00011 -0.00001 0.00009 -0.00001 -0.00002 -0.00015 -0.00001 0.00010 0.00009 0.00026 -0.00001 -0.00003 -0.00013 -0.00001 -0.00010 0.00026 -0.00003 0.00000 -0.00001 -0.00012 -0.00010 0.00000 -0.00006 0.00006 -0.00006 0.00000 0.00006 -0.00005 -0.00004 0.00010 -0.00004 -0.00005 0.00009 -0.00004 -0.00005 0.00009 -0.00005 -0.00004 0.00010 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00011 0.00005 0.00061 0.00059 0.00057 0.00021 0.00019 0.00018 -0.00062 -0.00058 -0.00060 -0.00022 -0.00019 -0.00021 -0.00016 -0.00005 0.00020 -0.00003 -0.00020 0.00004 0.00016 0.00005 -0.00003 -0.00003 -0.00017 -0.00016 -0.00016 -0.00030 0.00001 0.00001 -0.00012 -0.00004 0.00009 -0.00004 -0.00008 0.00005 -0.00009 0.00009 0.00022 0.00009 -0.00092 -0.00096 -0.00100 -0.00103 -0.00079 -0.00082 0.00084 0.00081 0.00071 0.00068 0.00092 0.00089 -0.00002 0.00001 0.00001 0.00004 0.00005 0.00006 0.00002 0.00003 -0.00006 -0.00006 -0.00003 -0.00003 0.00002 -0.00001 -0.00001 -0.00004 0.00006 -0.00006 0.00003 -0.00009 0.00014 -0.00011 0.00014 -0.00011 -0.00013 0.00011 -0.00014 0.00010 -0.00006 0.00006 -0.00003 0.00008 2.87914 1.87620 2.82110 2.82110 2.58326 2.58443 2.58442 2.58326 2.92341 2.10352 2.09188 2.92341 2.09188 2.10352 2.86896 2.08811 2.08911 2.86895 2.08912 2.08810 2.67949 2.68123 2.68123 2.67949 2.67109 2.07156 2.66936 2.07148 2.66935 2.07148 2.67108 2.07156 2.07159 2.07146 2.07146 2.07159 1.78440 1.83296 1.83298 1.94381 2.03410 2.03410 1.94072 1.93951 1.85999 1.91907 1.91759 1.88526 1.94072 1.85997 1.93955 1.91758 1.91908 1.88526 1.94438 1.88145 1.89213 1.92681 1.93324 1.88387 1.94438 1.89209 1.88149 1.93321 1.92685 1.88387 2.12492 2.11590 2.04191 2.11595 2.12487 2.04191 2.08787 2.10362 2.09167 2.08779 2.10329 2.09207 2.08779 2.10328 2.09207 2.08787 2.10361 2.09167 2.15726 2.01881 2.10712 2.15744 2.01818 2.10756 2.15744 2.01818 2.10756 2.15725 2.01880 2.10712 -2.11580 2.11557 1.20530 -0.93861 -2.98843 -3.10300 1.03628 -1.01355 -1.20512 2.98864 0.93881 3.10319 1.01377 -1.03606 0.00165 -3.13659 -0.00113 3.13769 0.00113 -3.13769 -0.00165 3.13659 3.10274 -1.06392 0.97116 -1.02482 1.09170 3.12678 1.04789 -3.11878 -1.08370 -3.10229 -0.97077 1.06431 -1.04747 1.08405 3.11913 1.02523 -3.12643 -1.09135 -1.67010 1.43814 2.52322 -0.65172 0.43756 -2.73738 -1.43864 1.66959 2.73695 -0.43800 0.65128 -2.52367 3.11115 -0.03868 0.00155 3.13491 -3.11084 0.04061 -0.00108 -3.13281 3.11083 -0.04062 0.00108 3.13281 -3.11113 0.03870 -0.00155 -3.13491 -0.00194 3.13615 -3.13535 0.00274 -0.00091 3.13778 -3.13270 0.00599 0.00090 -3.13778 3.13270 -0.00598 0.00193 -3.13615 3.13534 -0.00273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000013 0.003086 0.000728 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.042093e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 2 31 5 6 15 17 16 18 7 19 20 8 21 22 9 23 24 10 25 26 11 13 12 14 15 27 16 28 17 29 18 30 32 33 34 35 1.5235 0.9929 1.4927 1.4927 1.367 1.3676 1.3676 1.367 1.5471 1.1131 1.107 1.5471 1.107 1.1131 1.5182 1.105 1.1055 1.5181 1.1055 1.105 1.4179 1.4188 1.4188 1.4179 1.4134 1.0962 1.4125 1.0962 1.4125 1.0962 1.4134 1.0962 1.0962 1.0962 1.0962 1.0962 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 5 15 16 2 2 2 7 7 19 2 2 2 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 11 8 8 12 9 9 15 10 10 16 9 9 17 10 10 18 3 3 11 4 4 12 3 3 13 4 4 14 1 2 2 2 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 31 5 6 6 17 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 13 13 12 14 14 15 27 27 16 28 28 17 29 29 18 30 30 11 32 32 12 33 33 13 34 34 14 35 35 102.2408 105.0346 105.036 111.3692 116.5418 116.5419 111.196 111.1347 106.5711 109.9486 109.8704 108.0119 111.1957 106.5697 111.1364 109.8695 109.9491 108.0119 111.3901 107.7996 108.4127 110.4055 110.7668 107.9434 111.3903 108.4105 107.8014 110.7653 110.4073 107.9434 121.7488 121.2354 116.9899 121.2385 121.7457 116.9898 119.6292 120.5309 119.8382 119.6238 120.5124 119.8614 119.624 120.5117 119.8619 119.6295 120.5304 119.8384 123.6024 115.668 120.7294 123.6128 115.6328 120.7542 123.6127 115.6328 120.7544 123.6021 115.668 120.7297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 1 1 1 6 6 6 1 1 1 5 5 5 17 17 15 15 18 18 16 16 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 5 5 23 23 24 24 6 6 25 25 26 26 7 7 13 13 7 7 11 11 8 8 14 14 8 8 12 12 9 9 27 27 10 10 28 28 9 9 29 29 10 10 30 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 2 5 5 5 5 5 5 6 6 6 6 6 6 15 15 17 17 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 6 7 19 20 7 19 20 8 21 22 8 21 22 11 32 13 34 12 33 14 35 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 13 11 13 11 13 12 14 12 14 12 14 15 27 15 27 17 29 17 29 16 28 16 28 18 30 18 30 3 32 3 32 4 33 4 33 3 34 3 34 4 35 4 -121.2203 121.2107 69.0237 -53.8118 -171.2573 -177.801 59.3636 -58.082 -69.0129 171.2702 53.8244 177.8127 58.0957 -59.35 0.1039 -179.7108 -0.0761 179.7784 0.0763 -179.7786 -0.1035 179.7108 177.776 -60.9563 55.6531 -58.7087 62.559 179.1683 60.0388 -178.6935 -62.0841 -177.7458 -55.6262 60.9829 -60.011 62.1086 178.7177 58.7364 -179.144 -62.5349 -95.637 82.454 144.6276 -37.2814 25.1154 -156.7936 -82.4761 95.6143 156.7754 -25.1343 37.263 -144.6466 178.2568 -2.2172 0.0885 179.6145 -178.2412 2.3234 -0.0629 -179.4983 178.2408 -2.3242 0.0632 179.4982 -178.256 2.2175 -0.0883 -179.6149 -0.1145 179.6912 -179.6438 0.1619 -0.06 179.7878 -179.4986 0.3492 0.0594 -179.788 179.4985 -0.3489 0.1139 -179.6914 179.6437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.1692999999999 AuxInfo=1/0/N:11,13,12,14,7,8,15,17,16,18,5,6,9,10,3,4,2,1/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.2,16.2/rA:35ONN2N2CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s5;s6;s7;s8;s9;s10;s9;s10;s3s11;s4s12;s3s13;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s1;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.435123 0.000000 6.984069 6.505167 0.000000 6.984521 6.505137 12.123128 0.000000 2.330279 1.501701 5.064633 7.462951 0.000000 2.330339 1.501701 7.463051 5.064629 2.478394 0.000000 2.945207 2.468010 4.321447 8.843832 1.539164 3.813273 0.000000 2.945317 2.468022 8.843995 4.321447 3.813282 1.539168 4.911266 0.000000 4.287629 3.801720 2.819854 9.894834 2.496714 4.962279 1.501599 6.220797 0.000000 4.287939 3.801711 9.894932 2.819848 4.962235 2.496715 6.220720 1.501604 7.420292 0.000000 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3.441823 7.086110 4.101773 8.642394 4.601169 8.420333 3.093577 2.515137 4.221773 4.683335 1.787669 0.000000 3.349448 2.706002 9.139113 4.901741 4.090763 2.166990 5.070016 1.105519 6.438596 2.171872 7.086728 3.441787 7.359469 2.705678 8.420967 4.601121 8.642098 4.101732 4.683216 4.221896 2.515256 3.093563 5.269116 4.882268 0.000000 2.567336 2.738947 9.234671 4.893959 4.131607 2.158588 5.144102 1.104955 6.524431 2.166923 7.470418 2.740453 7.150604 3.403378 8.754971 4.119756 8.493323 4.571090 4.365660 4.620202 3.081143 2.512944 5.032865 5.269869 1.787669 0.000000 5.599349 4.669855 3.426290 10.455631 3.592956 5.714641 2.795554 6.926668 2.188922 8.065545 1.096217 9.008459 3.425675 8.459282 2.177468 10.131711 3.856054 9.666696 4.263243 3.232951 5.414014 6.201105 3.744211 2.511605 6.738724 7.370791 0.000000 4.370504 4.551443 10.331614 3.426351 5.534011 3.376311 6.845545 2.785615 7.966364 2.189524 8.957520 1.096170 8.293281 3.425361 10.061534 2.176864 9.497161 3.856066 5.304461 5.880530 4.027417 2.897293 6.776592 7.247008 3.801301 2.584441 9.022240 0.000000 4.369431 4.550730 3.426351 10.331274 3.375864 5.533309 2.785541 6.844637 2.189518 7.965685 3.425357 8.293034 1.096170 8.956649 3.856061 9.497037 2.176867 10.060860 2.896585 4.027247 5.880188 5.303657 2.584477 3.801319 7.245968 6.775545 4.354805 7.795893 0.000000 5.598828 4.669145 10.455363 3.426286 5.713948 3.592541 6.925719 2.795481 8.064868 2.188917 8.459058 3.425670 9.007610 1.096216 9.666628 3.856048 10.131092 2.177467 6.200735 5.413255 3.232276 4.263113 7.369660 6.737639 2.511592 3.744272 8.007542 4.354805 9.021071 0.000000 0.992877 1.987068 7.488716 7.488888 2.994950 2.994903 3.201524 3.201325 4.663341 4.663334 5.749008 5.284903 5.284384 5.748637 7.054073 6.695191 6.694696 7.053876 3.413995 3.903222 3.903138 3.414101 2.713615 3.322072 3.321325 2.713784 5.763758 4.898132 4.897207 5.762998 0.000000 7.633725 6.831399 2.090163 12.315032 5.500206 7.749784 4.748322 9.119648 3.447219 10.141107 2.187026 10.938468 3.856674 10.534907 1.096242 11.975251 3.302767 11.623063 5.780459 5.112060 7.389192 8.001339 5.531879 4.823108 9.070979 9.562461 2.519047 10.897393 4.951386 10.155500 7.935865 0.000000 6.821282 6.753316 12.211846 2.090249 7.621446 5.365823 9.059265 4.742524 10.063785 3.447436 10.920258 2.186414 10.380366 3.856538 11.937404 1.096173 11.463829 3.302336 7.356002 7.721073 5.624855 4.901798 9.130532 9.437541 5.573530 4.855131 10.938300 2.518880 9.947621 4.951289 7.357586 12.688544 0.000000 6.820349 6.752871 2.090248 12.211599 5.365557 7.620975 4.742490 9.058646 3.447438 10.063307 3.856543 10.380116 2.186413 10.919698 3.302335 11.463679 1.096172 11.936968 4.901160 5.624954 7.721064 7.355223 4.855116 5.573582 9.436987 9.129657 4.951294 9.947478 2.518888 10.937574 7.356844 4.172536 11.879198 0.000000 7.633614 6.830929 12.314789 2.090163 7.749284 5.499951 9.118926 4.748286 10.140561 3.447221 10.534611 3.856678 10.937862 2.187026 11.622902 3.302768 11.974803 1.096242 8.001275 7.388413 5.111419 5.780576 9.561758 9.069996 4.823069 5.531959 10.155295 4.951391 10.896602 2.519050 7.935489 12.086917 4.172537 12.688055 0.000000 1.1345462 0.1160319 0.1137507 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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51789 LenC2= 8365 LenP2D= 26776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.66D-03 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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -781.814299487871 -781.890607556155 -0.076308068284 -782.028938470983 -0.138330914828 -782.038570153936 -0.009631682952 -782.050467636259 -0.011897482324 -782.050894282392 -0.000426646133 -782.050923659864 -0.000029377472 -782.050931279289 -0.000007619425 -782.050911703320 0.000019575969 -782.050911947689 -0.000000244369 -782.050911904600 0.000000043089 -782.050912041748 -0.000000137148 -782.050912045758 -0.000000004010 -782.050912046049 -0.000000000291 -782.050912046102 -0.000000000053 -782.050912046097 0.000000000005 -782.050912046 16 7.787036858629e+02 -4.147535662001e+03 1.423138016310e+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. 3.55216737e-04 8.54417793e-01 -8.74001582e-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 8 7 7 7 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 -0.000008904 0.047559584 -0.005115580 0.000013653 -0.047086557 0.008626312 -0.010189866 -0.004869813 0.003795569 0.010190512 -0.004863869 0.003801936 0.001826371 -0.002415480 -0.007425632 -0.001819253 -0.002419762 -0.007425838 0.000983653 0.007110810 -0.006863834 -0.000981569 0.007105412 -0.006860655 0.005682981 0.007787654 -0.007118292 -0.005686097 0.007789412 -0.007119925 -0.002795102 -0.005169759 -0.000810454 0.003065542 0.000751714 0.004929842 -0.003068093 0.000754703 0.004928382 0.002799640 -0.005168933 -0.000811631 -0.003048741 -0.005068002 -0.000549463 0.003617947 0.000235812 0.004578765 -0.003623677 0.000234289 0.004575477 0.003053882 -0.005066554 -0.000550850 0.002798040 0.001379445 -0.000486640 0.001086707 0.003814684 -0.001669034 -0.001088109 0.003817237 -0.001672504 -0.002798415 0.001377556 -0.000487126 0.000989032 -0.003225819 0.003670315 0.001595658 -0.003341002 0.003829182 -0.001596590 -0.003342191 0.003830118 -0.000990878 -0.003220669 0.003666280 0.002811121 -0.002025120 -0.005157225 -0.001637597 0.005235519 0.002191677 0.001632218 0.005236310 0.002189027 -0.002804816 -0.002024259 -0.005159961 -0.000009439 -0.000922209 0.010925209 -0.000211488 0.000111476 0.000029559 0.000107547 -0.000091549 -0.000156274 -0.000107074 -0.000091707 -0.000156590 0.000211206 0.000111638 0.000029858 0.047559584 0.007675069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -782.059512902041 -782.059532460484 -0.000019558444 -782.059532281429 0.000000179056 -782.059532553714 -0.000000272285 -782.059532578951 -0.000000025237 -782.059532581166 -0.000000002214 -782.059532581258 -0.000000000092 -782.059532581289 -0.000000000031 -782.059532581 8 7.781965664571e+02 -4.125113040946e+03 1.412234627600e+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. (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 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 -18.794937 -14.056134 -13.999793 -13.999791 -9.939135 -9.939133 -9.939082 -9.939071 -9.938802 -9.938799 -9.938611 -9.938606 -9.919703 -9.919702 -9.918890 -9.918887 -9.913695 -9.913691 -0.965633 -0.865242 -0.865228 -0.805521 -0.761675 -0.751866 -0.698163 -0.695043 -0.694985 -0.658948 -0.595102 -0.575372 -0.575277 -0.560903 -0.541303 -0.537708 -0.475096 -0.466579 -0.459605 -0.449016 -0.442585 -0.430801 -0.424525 -0.417423 -0.405611 -0.399353 -0.388071 -0.385478 -0.382457 -0.365053 -0.355275 -0.352834 -0.341148 -0.338803 -0.333344 -0.331007 -0.328289 -0.313025 -0.307517 -0.256351 -0.255312 -0.243882 -0.243675 -0.242276 -0.205063 -0.203298 -0.202023 -0.065284 -0.061922 -0.053881 -0.053659 -0.008399 0.047349 0.066658 0.073983 0.078751 0.082871 0.085146 0.099604 0.102272 0.120284 0.120915 0.130827 0.138943 0.140707 0.145024 0.145133 0.146174 0.146452 0.148838 0.156127 0.158501 0.161972 0.174500 0.182983 0.187176 0.202589 0.203264 0.213875 0.219359 0.226272 0.235824 0.267575 0.271152 0.273316 0.274958 0.277893 0.283884 0.285217 0.287586 0.302309 0.306749 0.318009 0.323523 0.326106 0.327607 0.330489 0.335277 0.338313 0.345850 0.352938 0.353228 0.363109 0.372117 0.375503 0.396512 0.397964 0.399814 0.409895 0.417724 0.423653 0.426027 0.437537 0.443219 0.446386 0.472999 0.477712 0.490270 0.493439 0.509358 0.524191 0.537769 0.554535 0.584575 0.587709 0.589172 0.602201 0.620539 0.628033 0.628438 0.632285 0.665998 0.669295 0.671997 0.693149 0.697910 0.718267 0.719235 0.752308 0.768612 0.779628 0.835424 0.841310 0.851441 0.870613 0.879532 0.895763 0.900817 0.911746 0.929747 0.933544 0.936502 0.938086 1.000792 1.001933 1.013612 1.016560 1.030370 1.044146 1.102457 1.116223 1.119735 1.122679 1.155159 1.166374 1.194156 1.197113 1.238467 1.244952 1.262205 1.335564 1.347732 1.352626 1.395254 1.479063 1.481211 1.542467 1.598945 22.322273 22.355094 22.502198 22.502406 22.516085 22.539495 22.573390 22.601990 22.650762 22.657583 22.659036 22.665078 22.714799 22.715685 31.487664 31.506244 31.506258 41.436237 29.119390 22.049928 22.046824 22.046824 15.955710 15.955718 15.956744 15.957914 15.955676 15.955694 15.955769 15.956197 15.954118 15.954176 15.954053 15.954094 15.955793 15.956200 2.401178 1.823255 1.823700 2.008347 1.562729 1.691576 1.575266 1.657157 1.656314 1.634187 1.604408 1.549594 1.551367 1.657191 1.418874 1.426545 1.339655 1.083754 1.141523 1.307322 1.485589 1.366217 1.317351 1.377174 1.274288 1.184680 1.319340 1.201664 1.484607 1.084051 1.260653 1.634538 1.417754 1.272807 1.395122 1.306911 1.559736 1.315562 1.242305 1.759372 1.350571 1.156990 1.158080 1.976291 1.874653 1.871599 1.895619 1.658015 1.668899 1.418519 1.415990 2.686739 1.467874 1.579360 1.757827 1.459884 1.153296 1.129279 1.214558 1.188717 1.178569 1.538596 1.127433 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13255 0.85925 0.96251 0.94814 1.37616 0.88515 1.10320 0.56205 0.24136 0.37368 1.15991 0.83022 0.87980 0.82550 0.92574 0.71273 1.20023 0.06456 0.05490 0.39276 1.15982 0.83031 0.89542 0.74308 1.04838 0.92645 0.93318 0.28928 0.11740 0.06228 1.15982 0.83031 0.89542 0.74308 1.04839 0.92633 0.93329 0.28927 0.11752 0.06217 1.17437 0.81413 0.73867 0.61955 0.80280 0.90739 0.90971 0.01845 0.17060 0.19702 1.17437 0.81413 0.73867 0.61954 0.80278 0.90745 0.90966 0.01840 0.17063 0.19705 1.17424 0.81414 0.72132 0.69515 0.85102 0.92177 0.91289 0.07916 0.20798 0.19159 1.17424 0.81414 0.72132 0.69515 0.85101 0.92174 0.91292 0.07918 0.20793 0.19164 1.17445 0.81399 0.76137 0.38012 0.85385 0.84337 0.86660 -0.03973 -0.04827 -0.10235 1.17445 0.81399 0.76137 0.38012 0.85386 0.84327 0.86669 -0.03976 -0.04805 -0.10254 1.17438 0.81404 0.75188 0.55373 0.86817 0.85706 0.89296 0.10548 0.11482 0.22654 1.17438 0.81403 0.75182 0.55326 0.86832 0.87386 0.87715 0.10830 0.22764 0.09730 1.17438 0.81403 0.75182 0.55325 0.86830 0.87397 0.87707 0.10818 0.22761 0.09743 1.17438 0.81404 0.75188 0.55373 0.86817 0.85697 0.89305 0.10534 0.11496 0.22653 1.17444 0.81418 0.76899 0.49252 0.86332 0.87424 0.83947 0.18520 0.18036 0.13729 1.17444 0.81418 0.76872 0.49512 0.85961 0.82222 0.89554 0.18219 0.15262 0.16916 1.17444 0.81418 0.76872 0.49513 0.85965 0.82229 0.89543 0.18223 0.15256 0.16919 1.17444 0.81418 0.76899 0.49253 0.86338 0.87411 0.83953 0.18522 0.18040 0.13724 0.51087 0.26392 0.51271 0.25753 0.51271 0.25752 0.51087 0.26394 0.50970 0.25416 0.51132 0.26712 0.51132 0.26713 0.50970 0.25413 0.51388 0.25082 0.51344 0.24741 0.51344 0.24740 0.51388 0.25082 0.48560 0.15375 0.51634 0.24501 0.51635 0.24463 0.51635 0.24463 0.51634 0.24501 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N N 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 -0.444063 -0.046346 -0.005599 -0.005598 -0.352693 -0.352690 -0.569254 -0.569272 0.496590 0.496590 -0.359073 -0.346065 -0.346039 -0.359049 -0.330018 -0.333801 -0.333812 -0.330026 0.225210 0.229752 0.229766 0.225186 0.236139 0.221562 0.221549 0.236164 0.235297 0.239154 0.239157 0.235297 0.360648 0.238648 0.239021 0.239021 0.238648 0.00000 2.18420580e-04 7.40325167e-01 -1.02588646e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0006 1.8817 -2.6075 3.2156 -155.9171 -103.3833 -101.3489 -0.0141 -0.0148 6.8483 -35.7006 16.8331 18.8675 -0.0141 -0.0148 6.8483 -0.1013 7.9635 7.1744 0.0193 81.1801 -71.7808 -0.0506 11.1507 -24.1606 0.0052 -14331.0891 -730.1189 -588.3106 -2.7926 -2.8451 -1.7117 -9.3322 -1.5679 25.1828 -2015.5983 -1891.2645 -212.2406 339.7887 -0.3545 -0.3756 0 -782.0595326 9.716E-9 2.01E-5 -26.5425574,12.5150029,14.0275545,-0.0104697,-0.0110311,5.0915366 C01 [X(C14H17N3O1)] 0.0002184 0.7403252 -1.0258865 @ -0.000000041 -0.000011710 -0.000016730 0.000000152 0.000019690 -0.000071242 0.000011407 0.000021113 -0.000010288 -0.000011382 0.000021798 -0.000009564 -0.000074244 -0.000002908 0.000013014 0.000074035 -0.000003347 0.000012013 0.000037925 -0.000037252 0.000014040 -0.000037590 -0.000036180 0.000014267 -0.000029135 0.000009713 -0.000016670 0.000028980 0.000010246 -0.000015603 -0.000005068 -0.000008387 -0.000012487 -0.000005851 0.000011100 0.000004780 0.000005894 0.000010433 0.000006112 0.000004956 -0.000009958 -0.000011970 -0.000022423 -0.000003031 0.000051011 0.000012640 -0.000027175 0.000001994 -0.000012048 -0.000025821 0.000002066 0.000021833 -0.000002968 0.000050111 0.000008240 0.000012011 -0.000005088 0.000004884 0.000027280 0.000000400 -0.000005257 0.000027211 0.000000127 -0.000007870 0.000012029 -0.000004919 -0.000009230 0.000002637 -0.000009917 0.000002553 -0.000019217 0.000007715 -0.000002636 -0.000019002 0.000007461 0.000008830 0.000002129 -0.000009842 0.000008502 -0.000005858 0.000005862 -0.000007040 0.000016747 -0.000013584 0.000007078 0.000016826 -0.000013390 -0.000008484 -0.000005926 0.000005542 0.000000328 -0.000033122 0.000007038 0.000002095 -0.000002470 0.000013358 0.000000099 0.000017996 -0.000004577 0.000000029 0.000018055 -0.000004332 -0.000002162 -0.000002683 0.000013293 226.1692999999999 AuxInfo=1/0/N:11,13,12,14,7,8,15,17,16,18,5,6,9,10,3,4,2,1/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.2,16.2/rA:35ONN2N2CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s5;s6;s7;s8;s9;s10;s9;s10;s3s11;s4s12;s3s13;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s1;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000247895 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H17N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1692999999999 0 1 AuxInfo=1/0/N:11,13,12,14,7,8,15,17,16,18,5,6,9,10,3,4,2,1/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.2,16.2/rA:35ONN2N2CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s5;s6;s7;s8;s9;s10;s9;s10;s3s11;s4s12;s3s13;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s1;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28666.inp" -scrdir="/scratch/" chk=000247895-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 000247895 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 14 14 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 15.9949146 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 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 2 2 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| 0.000140 0.000050 0.080122 0.029258 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.179806e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1152.6223295686 214 500 214 65 65 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 0 226.1692999999999 AuxInfo=1/0/N:11,13,12,14,7,8,15,17,16,18,5,6,9,10,3,4,2,1/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.2,16.2/rA:35ONN2N2CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s5;s6;s7;s8;s9;s10;s9;s10;s3s11;s4s12;s3s13;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s1;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.523546 0.000000 7.055349 6.587421 0.000000 7.055754 6.587404 12.185757 0.000000 2.393604 1.492735 5.137929 7.513076 0.000000 2.393629 1.492737 7.513095 5.137931 2.465840 0.000000 2.952159 2.508296 4.390311 8.965767 1.547051 3.841792 0.000000 2.952058 2.508295 8.965824 4.390310 3.841795 1.547053 5.014926 0.000000 4.313549 3.852131 2.872524 9.997398 2.532061 4.996664 1.518150 6.327867 0.000000 4.313716 3.852123 9.997437 2.872523 4.996658 2.532065 6.327842 1.518150 7.524930 0.000000 5.471236 4.732145 2.450569 10.633588 3.445337 5.791124 2.565275 7.116631 1.417911 8.254034 0.000000 4.809788 4.667680 10.565642 2.450422 5.692671 3.321343 7.072808 2.559694 8.200130 1.418841 9.056145 0.000000 4.809092 4.667308 2.450418 10.565455 3.321096 5.692306 2.559657 7.072348 1.418842 8.199781 2.418599 8.668009 0.000000 5.471087 4.731755 10.633455 2.450564 5.790743 3.445103 7.116102 2.565235 8.253662 1.417910 8.786200 2.418597 9.055561 0.000000 6.712483 6.029068 1.367034 11.698600 4.648499 6.994650 3.853220 8.390681 2.447430 9.452512 1.413442 10.180683 2.760842 9.966297 0.000000 6.205560 5.979644 11.638243 1.367645 6.915533 4.560007 8.353996 3.848936 9.406287 2.447387 10.194997 1.412537 9.849449 2.760787 11.262390 0.000000 6.204861 5.979368 1.367644 11.638090 4.559831 6.915248 3.848912 8.353639 2.447389 9.406011 2.760792 9.849410 1.412535 10.194563 2.325965 10.961688 0.000000 6.712530 6.028766 11.698464 1.367035 6.994337 4.648332 8.390225 3.853195 9.452176 2.447432 9.966222 2.760848 10.180214 1.413440 11.077430 2.325967 11.262037 0.000000 2.584547 2.159999 5.049058 7.506960 1.113146 2.735566 2.192610 4.184053 2.776617 5.173563 3.859625 5.604867 3.075806 6.094666 4.844007 6.781754 4.269505 7.177475 0.000000 3.351587 2.096747 5.066179 7.372825 1.107021 2.651843 2.187025 4.073478 2.783479 5.046516 3.263806 5.853736 3.721982 5.598122 4.410442 6.952339 4.745742 6.747796 1.796291 0.000000 3.351610 2.096731 7.373223 5.065789 2.651936 1.107021 4.073457 2.187015 5.046692 2.783247 5.598672 3.721925 5.853694 3.263266 6.748396 4.745556 6.952453 4.409898 3.031653 2.354986 0.000000 2.584710 2.160023 7.506602 5.049445 2.735487 1.113147 4.184070 2.192619 5.173399 2.776851 6.094744 3.076354 5.604313 3.859698 7.177407 4.270048 6.781168 4.844203 2.532203 3.031340 1.796294 0.000000 2.567239 2.738704 4.893905 9.234745 2.158564 4.131490 1.104957 5.143827 2.166902 6.524318 3.403318 7.151145 2.740456 7.469800 4.571021 8.493846 4.119732 8.754541 2.513070 3.081130 4.620085 4.365764 0.000000 3.349983 2.706247 4.901791 9.138900 2.167016 4.090874 1.105517 5.070276 2.171891 6.438638 2.705702 7.359981 3.441822 7.086110 4.101772 8.642394 4.601169 8.420333 3.093577 2.515136 4.221772 4.683335 1.787669 0.000000 3.349449 2.706002 9.139113 4.901741 4.090763 2.166990 5.070016 1.105519 6.438596 2.171872 7.086728 3.441786 7.359469 2.705678 8.420967 4.601121 8.642099 4.101732 4.683215 4.221896 2.515255 3.093562 5.269116 4.882267 0.000000 2.567337 2.738947 9.234670 4.893959 4.131607 2.158589 5.144101 1.104955 6.524431 2.166923 7.470418 2.740453 7.150603 3.403378 8.754971 4.119757 8.493323 4.571090 4.365660 4.620202 3.081143 2.512943 5.032864 5.269869 1.787669 0.000000 5.599348 4.669854 3.426289 10.455630 3.592955 5.714641 2.795554 6.926668 2.188922 8.065545 1.096216 9.008458 3.425675 8.459282 2.177468 10.131712 3.856053 9.666696 4.263242 3.232950 5.414013 6.201105 3.744211 2.511604 6.738724 7.370790 0.000000 4.370505 4.551443 10.331614 3.426351 5.534011 3.376311 6.845545 2.785615 7.966364 2.189524 8.957520 1.096170 8.293280 3.425361 10.061534 2.176864 9.497161 3.856066 5.304461 5.880531 4.027418 2.897293 6.776592 7.247008 3.801301 2.584441 9.022239 0.000000 4.369431 4.550730 3.426351 10.331274 3.375864 5.533309 2.785541 6.844637 2.189518 7.965686 3.425358 8.293034 1.096170 8.956649 3.856061 9.497037 2.176867 10.060860 2.896585 4.027247 5.880188 5.303657 2.584478 3.801319 7.245968 6.775545 4.354805 7.795893 0.000000 5.598828 4.669145 10.455363 3.426286 5.713948 3.592541 6.925718 2.795482 8.064869 2.188916 8.459058 3.425670 9.007610 1.096216 9.666628 3.856049 10.131092 2.177466 6.200735 5.413256 3.232275 4.263113 7.369659 6.737638 2.511592 3.744272 8.007542 4.354805 9.021071 0.000000 0.992877 1.987069 7.488715 7.488888 2.994950 2.994904 3.201524 3.201325 4.663341 4.663334 5.749008 5.284903 5.284384 5.748637 7.054072 6.695192 6.694696 7.053876 3.413995 3.903222 3.903138 3.414101 2.713614 3.322072 3.321325 2.713784 5.763757 4.898132 4.897208 5.762999 0.000000 7.633724 6.831399 2.090163 12.315031 5.500206 7.749783 4.748322 9.119647 3.447218 10.141107 2.187025 10.938467 3.856673 10.534907 1.096242 11.975251 3.302767 11.623063 5.780459 5.112059 7.389191 8.001339 5.531879 4.823108 9.070978 9.562460 2.519046 10.897392 4.951386 10.155500 7.935864 0.000000 6.821282 6.753316 12.211846 2.090249 7.621446 5.365823 9.059265 4.742525 10.063785 3.447436 10.920258 2.186415 10.380366 3.856539 11.937404 1.096172 11.463829 3.302337 7.356002 7.721073 5.624855 4.901798 9.130531 9.437541 5.573530 4.855131 10.938300 2.518880 9.947620 4.951289 7.357586 12.688543 0.000000 6.820348 6.752870 2.090248 12.211599 5.365557 7.620974 4.742489 9.058646 3.447438 10.063307 3.856544 10.380116 2.186413 10.919698 3.302335 11.463679 1.096172 11.936968 4.901159 5.624954 7.721064 7.355223 4.855116 5.573581 9.436986 9.129657 4.951294 9.947478 2.518887 10.937574 7.356844 4.172536 11.879198 0.000000 7.633615 6.830929 12.314789 2.090163 7.749285 5.499952 9.118926 4.748286 10.140562 3.447221 10.534611 3.856679 10.937862 2.187026 11.622902 3.302769 11.974803 1.096242 8.001275 7.388413 5.111419 5.780576 9.561758 9.069996 4.823069 5.531960 10.155295 4.951391 10.896602 2.519050 7.935489 12.086916 4.172538 12.688055 0.000000 C14H17N3O 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 0 226.1692999999999 AuxInfo=1/0/N:11,13,12,14,7,8,15,17,16,18,5,6,9,10,3,4,2,1/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.2,16.2/rA:35ONN2N2CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s5;s6;s7;s8;s9;s10;s9;s10;s3s11;s4s12;s3s13;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s1;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1345463 0.1160319 0.1137507 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= 8365 LenP2D= 26776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.66D-03 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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -781.833526506821 -781.899129040201 -0.065602533381 -782.025330823277 -0.126201783075 -782.027563031328 -0.002232208052 -782.058754778996 -0.031191747667 -782.059465085215 -0.000710306219 -782.059507361216 -0.000042276001 -782.059513950395 -0.000006589180 -782.059429090260 0.000084860135 -782.059428490188 0.000000600072 -782.059429484413 -0.000000994225 -782.059429521383 -0.000000036970 -782.059429544488 -0.000000023105 -782.059429545271 -0.000000000783 -782.059429545281 -0.000000000011 -782.059429545323 -0.000000000042 -782.059429545 16 7.781971380748e+02 -4.125113921116e+03 1.412235023927e+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=269605986. 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= 9.69D-15 1.00D-09 XBig12= 2.82D+02 7.11D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.69D-15 1.00D-09 XBig12= 1.34D+02 2.57D+00. 105 vectors produced by pass 2 Test12= 9.69D-15 1.00D-09 XBig12= 5.82D-01 7.08D-02. 105 vectors produced by pass 3 Test12= 9.69D-15 1.00D-09 XBig12= 7.85D-04 3.99D-03. 65 vectors produced by pass 4 Test12= 9.69D-15 1.00D-09 XBig12= 1.25D-07 3.73D-05. 5 vectors produced by pass 5 Test12= 9.69D-15 1.00D-09 XBig12= 1.13D-11 2.20D-07. 3 vectors produced by pass 6 Test12= 9.69D-15 1.00D-09 XBig12= 1.50D-15 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 493 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.665 -0.001 145.261 -0.002 20.756 151.386 314.422 -0.006 286.055 -0.006 62.745 306.818 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2102.100S 2018-01-28T07:23:45.000+01:00 -18.79493 -14.05614 -13.99978 -13.99978 -9.93912 -9.93912 -9.93908 -9.93907 -9.93879 -9.93879 -9.93860 -9.93860 -9.91970 -9.91969 -9.91888 -9.91888 -9.91369 -9.91369 -0.96563 -0.86522 -0.86521 -0.80552 -0.76167 -0.75187 -0.69816 -0.69505 -0.69499 -0.65895 -0.59510 -0.57537 -0.57527 -0.56090 -0.54130 -0.53770 -0.47510 -0.46656 -0.45958 -0.44901 -0.44258 -0.43079 -0.42452 -0.41742 -0.40561 -0.39935 -0.38808 -0.38549 -0.38246 -0.36505 -0.35527 -0.35283 -0.34115 -0.33880 -0.33334 -0.33100 -0.32829 -0.31302 -0.30752 -0.25635 -0.25531 -0.24388 -0.24368 -0.24228 -0.20506 -0.20329 -0.20202 -0.06528 -0.06192 -0.05388 -0.05366 -0.00840 0.04735 0.06666 0.07399 0.07875 0.08288 0.08516 0.09961 0.10228 0.12030 0.12092 0.13083 0.13895 0.14071 0.14503 0.14514 0.14620 0.14646 0.14884 0.15613 0.15850 0.16198 0.17450 0.18298 0.18718 0.20259 0.20327 0.21388 0.21936 0.22628 0.23582 0.26759 0.27115 0.27335 0.27497 0.27790 0.28390 0.28524 0.28760 0.30232 0.30675 0.31803 0.32354 0.32610 0.32761 0.33049 0.33528 0.33832 0.34585 0.35294 0.35324 0.36314 0.37222 0.37557 0.39656 0.39808 0.39986 0.40993 0.41773 0.42366 0.42603 0.43754 0.44323 0.44639 0.47301 0.47772 0.49027 0.49343 0.50936 0.52420 0.53777 0.55453 0.58459 0.58773 0.58919 0.60220 0.62052 0.62803 0.62845 0.63226 0.66600 0.66930 0.67197 0.69316 0.69792 0.71827 0.71922 0.75232 0.76861 0.77965 0.83543 0.84131 0.85144 0.87062 0.87953 0.89577 0.90082 0.91175 0.92975 0.93355 0.93651 0.93809 1.00080 1.00193 1.01360 1.01654 1.03038 1.04415 1.10248 1.11623 1.11975 1.12269 1.15516 1.16638 1.19416 1.19711 1.23847 1.24496 1.26221 1.33556 1.34773 1.35262 1.39525 1.47908 1.48122 1.54247 1.59894 22.32228 22.35510 22.50221 22.50241 22.51609 22.53950 22.57339 22.60199 22.65077 22.65759 22.65904 22.66508 22.71481 22.71569 31.48766 31.50626 31.50627 41.43625 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N N 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 -0.444054 -0.046360 -0.005603 -0.005602 -0.352719 -0.352716 -0.569214 -0.569230 0.496590 0.496588 -0.359059 -0.345999 -0.345975 -0.359035 -0.329997 -0.333806 -0.333816 -0.330005 0.225216 0.229748 0.229763 0.225192 0.236122 0.221543 0.221530 0.236146 0.235283 0.239132 0.239136 0.235283 0.360643 0.238630 0.239007 0.239006 0.238630 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 O N N N C C C C C C C C C C C C C C -0.083411 -0.046360 -0.005603 -0.005602 0.102245 0.102238 -0.111549 -0.111554 0.496590 0.496588 -0.123776 -0.106866 -0.106839 -0.123751 -0.091367 -0.094799 -0.094810 -0.091375 0.00000 1.42405802e-04 8.05978726e-01 -9.75235720e-01 2.12665389e+02 -1.34996070e-03 1.45260813e+02 -1.62740866e-03 2.07561545e+01 1.51386172e+02 -16.5341 -6.3261 -0.0006 0.0004 0.0007 2.7305 17.8059 29.2635 31.0986 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 15.5414 29.2588 31.0691 43.1306 51.5834 82.0753 89.5713 137.9330 147.0966 197.5979 256.4913 273.3861 324.1720 327.6857 348.1851 369.3675 369.5456 384.0947 420.9490 469.6744 517.8315 533.9033 569.7864 619.3005 663.3449 663.4073 730.1308 751.6054 755.6907 788.5758 806.2593 806.7583 810.2944 835.5376 848.4043 888.7337 889.0479 960.2693 960.8660 963.0458 963.5902 973.7314 977.0742 977.2366 986.6712 1018.0470 1029.2122 1062.5453 1062.5660 1071.5116 1076.4805 1095.2161 1103.0926 1179.7922 1186.8910 1217.5327 1217.5580 1226.8899 1226.9941 1246.4843 1271.9361 1277.2895 1287.1891 1305.4309 1309.9454 1312.4492 1335.4781 1337.1733 1341.7465 1384.2260 1404.3237 1404.3776 1438.5349 1451.6296 1466.7544 1466.8493 1486.1492 1486.7315 1557.0702 1557.1404 1588.9346 1589.9238 2928.6320 2936.5358 3005.2704 3005.6734 3027.0043 3036.2124 3071.8363 3073.3953 3123.5430 3123.5568 3124.5611 3124.6071 3144.6417 3144.7074 3151.5106 3151.5395 3551.5263 3.6637 4.9814 5.3959 3.9003 3.5729 5.6361 3.4587 2.3493 5.8942 6.5017 4.2994 5.3084 1.5994 2.3399 1.5072 2.4882 2.4856 3.9181 2.7975 4.3929 3.4279 3.7832 4.5447 4.5311 6.9210 6.9149 5.4157 3.6221 3.3497 1.2188 1.7295 2.2805 1.3595 1.9080 2.5137 1.2472 1.2473 3.8579 6.0148 2.0253 1.4678 2.6584 1.4900 1.5111 2.0628 3.2200 1.7609 2.2124 2.2108 2.0130 3.8531 1.4758 1.6065 1.2789 1.4809 1.3941 1.3897 1.8691 1.9287 1.2471 1.3911 1.3079 1.6297 1.7225 5.8715 2.1888 1.3099 1.2649 1.3515 1.3646 2.0245 2.0238 1.0851 1.0861 2.0251 2.0168 1.0971 1.0973 6.7794 6.7736 5.7340 5.7264 1.0653 1.0645 1.0588 1.0589 1.0942 1.0938 1.1042 1.1038 1.0867 1.0867 1.0884 1.0884 1.0962 1.0962 1.0994 1.0995 1.0680 0.0005 0.0025 0.0031 0.0043 0.0056 0.0224 0.0163 0.0263 0.0751 0.1496 0.1666 0.2338 0.0990 0.1480 0.1077 0.2000 0.2000 0.3406 0.2921 0.5709 0.5416 0.6354 0.8693 1.0239 1.7943 1.7931 1.7010 1.2055 1.1271 0.4466 0.6624 0.8745 0.5259 0.7848 1.0660 0.5804 0.5808 2.0960 3.2719 1.1067 0.8029 1.4851 0.8381 0.8502 1.1832 1.9663 1.0990 1.4716 1.4707 1.3617 2.6307 1.0430 1.1518 1.0488 1.2291 1.2176 1.2138 1.6577 1.7108 1.1416 1.3260 1.2572 1.5909 1.7295 5.9361 2.2213 1.3765 1.3326 1.4335 1.5405 2.3524 2.3517 1.3230 1.3485 2.5669 2.5567 1.4276 1.4291 9.6841 9.6766 8.5295 8.5287 5.3833 5.4086 5.6342 5.6362 5.9073 5.9410 6.1387 6.1428 6.2466 6.2465 6.2604 6.2608 6.3865 6.3868 6.4337 6.4339 7.9367 0.0641 0.6562 0.6250 0.5893 0.6694 0.9860 0.6641 0.0017 0.0414 1.1749 10.2925 13.1390 69.9504 1.7159 101.7511 0.0516 0.3669 1.0767 11.9840 0.2241 37.5822 8.1794 34.8680 0.2314 0.0109 0.8071 7.8736 0.0060 0.3588 0.7425 36.6826 10.6308 2.7561 75.3850 4.3609 0.0086 0.0097 3.7954 3.2989 3.4931 0.8500 10.0004 0.0456 0.2817 5.8015 6.2067 0.5456 4.6356 5.0841 26.2663 1.4072 2.1291 14.6368 7.1321 0.0216 1.3220 1.0185 7.0173 1.4525 45.3430 2.8877 5.7288 0.8964 2.3757 0.1928 3.4490 7.3379 1.8817 29.4374 0.3108 0.6903 33.5799 1.1260 6.5560 14.2798 4.8452 0.4100 14.5663 0.1448 25.1841 106.6253 24.7342 8.0424 65.7454 0.3407 44.3799 3.1639 12.6994 2.6814 37.8044 4.4627 7.0462 16.5501 8.8716 0.2740 109.7286 0.6585 0.1242 22.4370 8 7 7 7 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 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.05 0.00 -0.05 -0.05 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.06 -0.08 0.00 0.06 0.08 0.00 -0.03 -0.04 0.00 0.03 0.04 0.05 -0.13 0.08 -0.05 -0.11 0.10 -0.05 0.11 -0.10 0.05 0.13 -0.08 0.05 -0.09 0.12 -0.05 -0.14 0.06 -0.05 0.14 -0.06 0.05 0.09 -0.12 -0.03 0.02 -0.02 0.03 -0.02 0.02 0.03 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