Gaussian 09 GINC-KIMIK2079 CBGUSER 000259491 EM64L-G09RevD.01 21-Feb-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 260.2053999999998 0 1 AuxInfo=1/0/N:14,21,19,20,16,15,13,17,18,11,4,5,6,7,10,12,8,9,2,3,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,21.1/rA:41O1NNCCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3;s8;s8;s9;s10;s10;s11;s13s15;s12;s12;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s11;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15985.inp" -scrdir="/scratch/" chk=000259491.chk nprocshared=4 mem=3GB #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 000259491 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 9 4 5 8 6 7 9 6 22 23 7 24 25 26 27 28 29 10 11 12 13 14 15 30 17 18 16 31 32 33 34 16 35 36 19 37 20 38 21 39 21 40 41 1.2206 1.4989 1.5023 1.458 1.4852 1.4898 1.4076 1.5444 1.111 1.1121 1.542 1.1118 1.1115 1.1158 1.1103 1.1159 1.1129 1.4162 1.4046 1.5006 1.4032 1.4933 1.3962 1.0883 1.4001 1.4004 1.3967 1.0892 1.103 1.0988 1.0967 1.3971 1.0881 1.0883 1.3981 1.0897 1.3978 1.0902 1.3989 1.089 1.3991 1.089 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 5 6 6 7 2 2 2 6 6 22 2 2 2 7 7 24 3 3 3 4 4 26 3 3 3 5 5 28 2 2 10 1 1 3 8 8 13 8 8 15 9 9 17 10 10 16 10 10 10 32 32 33 11 11 16 13 13 15 12 12 19 12 12 20 17 17 21 18 18 21 19 19 20 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 8 8 7 9 9 6 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 10 11 11 3 12 12 13 14 14 15 30 30 17 18 18 16 31 31 32 33 34 33 34 34 16 35 35 15 36 36 19 37 37 20 38 38 21 39 39 21 40 40 20 41 41 111.0815 113.2937 111.1402 112.5639 122.6937 118.3073 108.463 113.4649 107.9785 109.9784 109.6955 107.1991 109.2462 108.1306 112.6821 109.585 110.1903 106.9304 111.0622 107.6319 110.9865 109.7927 110.2055 107.0416 111.4226 109.4363 107.7374 110.0578 110.4021 107.6824 117.3278 122.6673 119.9906 120.1707 122.7958 116.8465 118.705 121.7656 119.5281 120.3523 120.1967 119.4505 119.2343 120.1209 120.5952 121.0097 119.4594 119.5307 111.5162 110.9429 112.4207 106.8163 107.2275 107.6432 119.9416 119.9068 120.1511 119.9981 119.9043 120.0976 119.5354 120.1668 120.293 119.5473 120.0747 120.3766 120.0967 119.8729 120.0289 120.0856 119.8816 120.0321 120.1369 119.9335 119.9288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 11 11 2 2 10 10 1 1 3 3 8 8 14 14 8 8 8 13 13 13 8 8 30 30 9 9 18 18 9 9 17 17 10 10 31 31 11 11 35 35 12 12 37 37 12 12 38 38 17 17 39 39 18 18 40 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 22 23 6 22 23 7 24 25 7 24 25 10 11 10 11 4 26 27 4 26 27 5 28 29 5 28 29 1 12 1 12 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 13 14 13 14 15 30 15 30 17 18 17 18 16 31 16 31 32 33 34 32 33 34 16 35 16 35 19 37 19 37 20 38 20 38 15 36 15 36 13 36 13 36 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 41 60.6561 -61.865 179.4653 -173.4141 64.0648 -54.6049 -59.6262 -178.8302 63.2029 173.2563 54.0523 -63.9146 141.0034 -37.6166 -93.0981 88.2819 55.0083 -65.2002 177.974 -96.2592 143.5323 26.7066 -53.7207 -175.6676 67.522 98.9238 -23.0231 -139.8335 162.1799 -22.6524 12.4594 -172.3728 -57.4527 61.4653 179.1328 67.1619 -173.9201 -56.2526 -175.1724 -56.2544 61.4132 54.9525 176.5391 -64.7237 173.2511 -65.1623 53.5749 -69.3511 52.2355 170.9727 -178.3505 2.0732 0.3082 -179.2681 177.9721 -2.2534 -0.6124 179.1621 -74.5557 102.8964 110.4144 -72.1334 0.1202 179.9615 179.7062 -0.4525 -29.9976 88.9398 -150.4647 150.4295 -90.6331 29.9624 0.4841 -179.7517 -179.2921 0.4721 178.0802 -1.1192 0.6404 -178.559 -177.9079 1.6618 -0.4908 179.0789 -0.2495 179.7939 179.9093 -0.0473 -0.0539 179.9026 -179.8175 0.139 -0.3369 -179.8962 178.8614 -0.6978 0.0372 179.7436 -179.5312 0.1753 -0.1113 -179.7818 179.4473 -0.2233 0.2623 179.9328 -179.4437 0.2268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12027 LenP2D= 38438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.54D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00390 0.00492 0.00703 0.00742 0.00853 0.01009 0.01200 0.01329 0.01637 0.01680 0.01984 0.02026 0.02072 0.02089 0.02095 0.02101 0.02103 0.02103 0.02108 0.02110 0.02112 0.02121 0.02124 0.02144 0.02256 0.02518 0.02724 0.02757 0.03866 0.04307 0.04566 0.04667 0.05349 0.05605 0.05985 0.06121 0.07130 0.07297 0.07886 0.08484 0.08795 0.08897 0.09024 0.09066 0.09948 0.12641 0.15285 0.15397 0.15542 0.15972 0.15997 0.15998 0.15999 0.16000 0.16000 0.16006 0.16010 0.16037 0.16106 0.16924 0.19430 0.21088 0.21973 0.21999 0.22192 0.22473 0.22612 0.23466 0.24184 0.24464 0.25046 0.25691 0.27010 0.28021 0.29829 0.30837 0.31576 0.31807 0.32004 0.32074 0.32199 0.32324 0.32426 0.32461 0.32565 0.33024 0.33232 0.33326 0.33372 0.33832 0.34056 0.34734 0.34749 0.34864 0.34896 0.34907 0.34926 0.34940 0.35010 0.35050 0.35281 0.37033 0.39076 0.41576 0.41771 0.42023 0.43551 0.44074 0.45446 0.45592 0.45706 0.45851 0.45986 0.46147 0.46957 0.49136 0.84302 RFO step: Lambda=-1.51384124D-07. 1 2 0.00089071 0.00000063 0.00000021 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.41009 2.79042 2.81188 2.71412 2.79342 2.79734 2.63903 2.92468 2.11245 2.08692 2.91011 2.07998 2.10745 2.09465 2.07942 2.08238 2.09380 2.71087 2.68983 2.85366 2.67586 2.86979 2.66572 2.06922 2.67981 2.68250 2.67051 2.07373 2.08814 2.09443 2.08620 2.66801 2.07113 2.06991 2.66652 2.06913 2.66896 2.07151 2.67441 2.07031 2.67261 2.07044 2.07069 1.93651 2.06103 2.04840 1.98314 2.20178 2.07741 1.92235 1.95771 1.90419 1.89180 1.89885 1.88783 1.92644 1.91578 1.92746 1.91124 1.90519 1.87701 1.93205 1.90948 1.91843 1.89730 1.90652 1.89963 1.93568 1.87828 1.89564 1.93033 1.90780 1.91562 2.09109 2.11075 2.08069 2.11976 2.09459 2.06836 2.06670 2.12651 2.08882 2.11506 2.08825 2.07968 2.05976 2.13763 2.08090 2.13139 2.06660 2.08485 1.92901 1.96466 1.92939 1.87523 1.89764 1.86522 2.09208 2.09010 2.10094 2.07995 2.09856 2.10455 2.10136 2.07129 2.11037 2.10028 2.09194 2.09042 2.09662 2.09168 2.09482 2.09654 2.09082 2.09581 2.09015 2.09677 2.09619 1.03075 -1.07796 3.11388 -2.81482 1.35966 -0.73169 -1.02585 -3.13413 1.08247 2.81411 0.70584 -1.36075 2.71759 -0.38477 -1.17260 2.00823 0.92733 -1.16315 3.03507 -1.99241 2.20029 0.11532 -0.92224 -3.03576 1.17463 2.01475 -0.09878 -2.17158 2.81510 -0.35959 -0.09385 3.01465 -0.96711 1.13067 -3.08190 1.18068 -3.00473 -0.93412 -3.05349 -0.95571 1.11490 0.95125 3.03380 -1.13836 3.06224 -1.13840 0.97263 -1.17032 0.91223 3.02326 -3.13469 -0.04485 -0.03166 3.05818 3.12240 -0.04008 0.01981 3.14052 -0.71495 2.31962 2.45925 -0.78936 0.01792 3.13087 -3.07307 0.03989 -0.51398 1.58295 -2.61580 2.57522 -1.61104 0.47340 0.00698 3.13619 -3.11382 0.01538 3.07185 -0.04996 0.03370 -3.08811 -3.05043 0.05545 -0.01711 3.08878 0.00861 3.13349 -3.10405 0.02083 -0.02114 3.13722 3.13291 0.00809 -0.02342 3.13040 3.09794 -0.03142 -0.00979 3.12488 -3.11570 0.01897 -0.00376 -3.13146 3.12558 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0.00074 -0.00024 -0.00020 -0.00038 -0.00076 -0.00071 -0.00090 -0.00035 -0.00086 0.00027 -0.00023 -0.00032 -0.00036 -0.00043 -0.00031 -0.00034 -0.00042 -0.00020 -0.00024 -0.00031 0.00028 0.00036 0.00036 0.00001 0.00008 0.00009 0.00035 0.00042 0.00043 0.00018 0.00043 -0.00014 0.00011 -0.00022 0.00006 0.00011 0.00039 0.00091 0.00070 0.00140 0.00119 -0.00002 0.00030 -0.00026 0.00006 -0.00047 -0.00048 -0.00065 -0.00023 -0.00023 -0.00040 0.00009 -0.00007 -0.00019 -0.00035 -0.00010 -0.00004 0.00009 0.00015 0.00028 0.00008 0.00006 -0.00014 0.00022 0.00024 -0.00011 -0.00008 -0.00025 -0.00027 -0.00009 -0.00011 -0.00014 0.00001 -0.00021 -0.00006 -0.00016 -0.00013 0.00004 0.00006 0.00004 0.00003 -0.00011 -0.00012 0.00011 0.00012 0.00008 0.00010 0.00005 -0.00001 0.00017 0.00001 0.00006 -0.00005 0.00008 0.00007 0.00001 -0.00001 0.00007 -0.00001 -0.00005 0.00003 -0.00008 -0.00001 -0.00002 -0.00001 -0.00008 -0.00008 0.00002 0.00013 0.00005 -0.00001 0.00009 -0.00008 0.00002 -0.00001 -0.00006 0.00001 -0.00005 -0.00001 -0.00001 0.00000 -0.00007 0.00000 0.00008 0.00001 0.00008 -0.00001 -0.00005 0.00000 -0.00001 -0.00016 -0.00028 -0.00045 -0.00017 0.00009 -0.00001 -0.00008 0.00003 -0.00010 -0.00003 0.00014 0.00005 -0.00015 -0.00014 -0.00003 0.00003 0.00015 0.00016 -0.00006 0.00010 0.00009 -0.00006 -0.00010 0.00003 0.00013 0.00002 -0.00005 -0.00007 -0.00014 0.00012 -0.00015 -0.00002 0.00014 0.00003 -0.00022 0.00016 -0.00010 -0.00007 0.00018 -0.00008 0.00005 0.00004 -0.00022 0.00022 -0.00002 0.00002 0.00000 -0.00001 -0.00009 0.00004 -0.00005 -0.00002 0.00023 -0.00010 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00017 0.00015 0.00002 0.00003 -0.00005 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00003 -0.00002 0.00001 0.00000 0.00037 0.00044 0.00043 -0.00093 -0.00085 -0.00087 -0.00018 -0.00002 -0.00011 0.00104 0.00119 0.00110 0.00069 0.00160 -0.00056 0.00034 0.00014 0.00019 0.00004 0.00061 0.00066 0.00051 -0.00010 -0.00010 -0.00022 -0.00051 -0.00052 -0.00064 -0.00038 -0.00118 0.00013 -0.00067 -0.00039 -0.00034 -0.00040 -0.00042 -0.00038 -0.00043 -0.00030 -0.00026 -0.00031 0.00013 0.00019 0.00020 -0.00012 -0.00006 -0.00005 0.00018 0.00024 0.00025 0.00064 0.00080 -0.00025 -0.00009 -0.00062 -0.00024 0.00028 0.00067 0.00089 0.00069 0.00168 0.00147 -0.00003 0.00024 -0.00018 0.00009 -0.00028 -0.00034 -0.00047 -0.00012 -0.00018 -0.00031 -0.00002 -0.00004 -0.00040 -0.00042 -0.00005 -0.00002 0.00013 0.00016 0.00020 0.00001 -0.00002 -0.00021 0.00029 0.00017 0.00002 -0.00010 -0.00026 -0.00014 -0.00024 -0.00012 -0.00014 -0.00002 -0.00017 -0.00005 -0.00008 -0.00010 0.00011 0.00009 0.00004 0.00002 -0.00008 -0.00010 0.00007 0.00009 0.00009 0.00011 2.41015 2.79041 2.81205 2.71413 2.79348 2.79729 2.63911 2.92474 2.11246 2.08692 2.91018 2.07997 2.10740 2.09468 2.07934 2.08237 2.09378 2.71086 2.68975 2.85358 2.67589 2.86992 2.66577 2.06921 2.67990 2.68242 2.67053 2.07372 2.08808 2.09444 2.08616 2.66800 2.07112 2.06991 2.66645 2.06913 2.66904 2.07152 2.67449 2.07030 2.67256 2.07044 2.07069 1.93635 2.06075 2.04795 1.98297 2.20187 2.07740 1.92227 1.95774 1.90409 1.89177 1.89899 1.88788 1.92629 1.91564 1.92743 1.91127 1.90534 1.87716 1.93199 1.90958 1.91853 1.89724 1.90642 1.89966 1.93581 1.87830 1.89559 1.93027 1.90766 1.91573 2.09094 2.11073 2.08084 2.11979 2.09437 2.06852 2.06659 2.12644 2.08900 2.11499 2.08830 2.07972 2.05954 2.13785 2.08088 2.13140 2.06660 2.08484 1.92892 1.96470 1.92934 1.87522 1.89787 1.86512 2.09209 2.09012 2.10091 2.07996 2.09856 2.10453 2.10137 2.07112 2.11052 2.10030 2.09196 2.09037 2.09662 2.09170 2.09480 2.09654 2.09078 2.09584 2.09013 2.09678 2.09619 1.03112 -1.07752 3.11431 -2.81575 1.35880 -0.73256 -1.02602 -3.13415 1.08236 2.81515 0.70702 -1.35965 2.71828 -0.38317 -1.17316 2.00857 0.92748 -1.16296 3.03511 -1.99180 2.20095 0.11583 -0.92233 -3.03586 1.17441 2.01423 -0.09930 -2.17221 2.81472 -0.36077 -0.09372 3.01398 -0.96750 1.13032 -3.08230 1.18026 -3.00511 -0.93455 -3.05379 -0.95597 1.11459 0.95139 3.03399 -1.13815 3.06212 -1.13846 0.97258 -1.17014 0.91246 3.02350 -3.13405 -0.04405 -0.03191 3.05809 3.12177 -0.04032 0.02009 3.14119 -0.71405 2.32031 2.46093 -0.78789 0.01789 3.13111 -3.07325 0.03997 -0.51426 1.58261 -2.61627 2.57510 -1.61122 0.47308 0.00697 3.13615 -3.11423 0.01496 3.07181 -0.04998 0.03384 -3.08795 -3.05023 0.05546 -0.01713 3.08856 0.00890 3.13366 -3.10403 0.02072 -0.02141 3.13708 3.13267 0.00797 -0.02357 3.13038 3.09776 -0.03147 -0.00987 3.12479 -3.11559 0.01906 -0.00372 -3.13144 3.12550 -0.00222 0.02037 -3.13509 -3.11426 0.01346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000018 0.003115 0.000891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.611940e-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 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 9 4 5 8 6 7 9 6 22 23 7 24 25 26 27 28 29 10 11 12 13 14 15 30 17 18 16 31 32 33 34 16 35 36 19 37 20 38 21 39 21 40 41 1.2754 1.4766 1.488 1.4362 1.4782 1.4803 1.3965 1.5477 1.1179 1.1044 1.54 1.1007 1.1152 1.1084 1.1004 1.1019 1.108 1.4345 1.4234 1.5101 1.416 1.5186 1.4106 1.095 1.4181 1.4195 1.4132 1.0974 1.105 1.1083 1.104 1.4118 1.096 1.0953 1.4111 1.0949 1.4124 1.0962 1.4152 1.0956 1.4143 1.0956 1.0958 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 5 6 6 7 2 2 2 6 6 22 2 2 2 7 7 24 3 3 3 4 4 26 3 3 3 5 5 28 2 2 10 1 1 3 8 8 13 8 8 15 9 9 17 10 10 16 10 10 10 32 32 33 11 11 16 13 13 15 12 12 19 12 12 20 17 17 21 18 18 21 19 19 20 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 8 8 7 9 9 6 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 10 11 11 3 12 12 13 14 14 15 30 30 17 18 18 16 31 31 32 33 34 33 34 34 16 35 35 15 36 36 19 37 37 20 38 38 21 39 39 21 40 40 20 41 41 110.9537 118.0882 117.3645 113.6257 126.1526 119.0267 110.1423 112.1685 109.1019 108.3919 108.7962 108.1646 110.377 109.766 110.4353 109.5061 109.1592 107.5445 110.6984 109.4051 109.9182 108.7073 109.2358 108.8405 110.9065 107.6176 108.6119 110.6 109.3087 109.7568 119.8106 120.9369 119.2149 121.4532 120.0113 118.5083 118.4131 121.8402 119.6806 121.1843 119.648 119.1571 118.0156 122.4773 119.227 122.1195 118.4073 119.4531 110.5243 112.5666 110.5459 107.443 108.7268 106.8692 119.8676 119.7536 120.3749 119.1725 120.2387 120.5819 120.3989 118.6761 120.9151 120.3372 119.8591 119.7722 120.1275 119.8446 120.0242 120.1229 119.795 120.0809 119.7566 120.1359 120.1028 -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 = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 11 11 2 2 10 10 1 1 3 3 8 8 14 14 8 8 8 13 13 13 8 8 30 30 9 9 18 18 9 9 17 17 10 10 31 31 11 11 35 35 12 12 37 37 12 12 38 38 17 17 39 39 18 18 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 22 23 6 22 23 7 24 25 7 24 25 10 11 10 11 4 26 27 4 26 27 5 28 29 5 28 29 1 12 1 12 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 13 14 13 14 15 30 15 30 17 18 17 18 16 31 16 31 32 33 34 32 33 34 16 35 16 35 19 37 19 37 20 38 20 38 15 36 15 36 13 36 13 36 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 59.0574 -61.7626 178.4122 -161.2774 77.9026 -41.9226 -58.7768 -179.5722 62.0212 161.2368 40.4414 -77.9651 155.7063 -22.0454 -67.185 115.0633 53.1322 -66.6438 173.8966 -114.1569 126.0672 6.6075 -52.8403 -173.9364 67.3012 115.4364 -5.6598 -124.4221 161.2935 -20.6028 -5.3772 172.7265 -55.4113 64.7825 -176.58 67.6478 -172.1585 -53.5209 -174.9519 -54.7582 63.8793 54.5028 173.824 -65.223 175.4533 -65.2254 55.7276 -67.0544 52.2668 173.2198 -179.6046 -2.5699 -1.814 175.2206 178.9001 -2.2965 1.1352 179.9385 -40.9635 132.9046 140.9046 -45.2272 1.0268 179.3858 -176.0737 2.2853 -29.4489 90.6962 -149.8743 147.5491 -92.3058 27.1236 0.4001 179.6905 -178.409 0.8814 176.0043 -2.8623 1.931 -176.9356 -174.7768 3.177 -0.9801 176.9738 0.4934 179.5357 -177.849 1.1933 -1.2114 179.7497 179.5027 0.4638 -1.342 179.3588 177.4989 -1.8003 -0.5609 179.0426 -178.5165 1.087 -0.2153 -179.4194 179.0826 -0.1215 1.163 -179.6326 -178.4393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 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6.284042 6.186823 6.822907 4.095022 4.915168 2.551748 2.470772 3.780999 4.203677 0.000000 3.610846 2.773889 2.113251 3.343610 2.174287 2.779617 1.107991 3.995251 3.217311 4.340721 5.243189 4.455074 5.751891 3.696845 6.460032 6.679906 5.688141 4.781964 6.904193 6.181057 7.116716 4.038633 4.147041 2.473539 3.091016 2.631468 3.784459 1.807585 0.000000 6.490352 2.718257 4.888400 2.573614 3.765235 4.108128 4.947948 2.183353 5.803114 3.458272 1.094982 6.391901 3.898189 4.758984 2.166563 3.429535 6.951912 6.916680 7.884434 7.867922 8.305389 2.349557 2.383137 4.320620 3.641932 4.633289 4.491361 5.762032 5.447065 0.000000 9.017099 4.644477 7.382601 5.880619 5.218993 7.003586 6.449993 3.439045 8.635615 2.165126 3.900476 9.747079 1.097370 2.713621 3.429531 2.174017 10.691129 10.147745 11.864213 11.387184 12.186480 6.390167 5.835987 4.624060 5.733928 6.873997 7.926040 7.110954 6.288606 4.995399 0.000000 6.204443 2.597287 4.404559 3.851243 2.920687 4.243382 3.414867 2.729536 5.733031 2.168856 4.109038 6.867944 3.395660 1.104998 4.865088 4.587467 8.053578 7.086292 9.227149 8.402736 9.384748 4.735314 4.147305 2.529197 3.963521 3.844951 5.307906 4.193568 2.849267 4.829849 3.697756 0.000000 6.552442 3.352310 5.236370 4.815291 3.118266 5.406026 3.949437 3.139582 6.394587 2.196919 4.427252 7.721692 3.107873 1.108327 4.941186 4.408666 8.759626 8.204963 10.050766 9.576771 10.420367 5.420666 5.290546 2.181304 3.892165 5.273820 6.489429 4.379453 3.665300 5.270552 3.175971 1.784274 0.000000 7.839216 3.956838 6.145111 5.291390 4.318425 5.934660 5.077841 3.438589 7.453240 2.168354 4.585827 8.619246 2.667579 1.103972 4.834216 4.052591 9.758433 8.864812 10.947951 10.166761 11.135329 6.083829 5.419835 3.647595 5.200137 5.548175 6.971609 5.734917 4.570507 5.549520 2.431607 1.795294 1.776870 0.000000 8.817815 4.660174 7.243110 4.933589 5.661132 6.468804 7.041760 3.456895 8.223806 3.950410 2.173854 8.877768 3.434886 5.466360 1.095996 2.181608 9.410051 9.374674 10.319614 10.302585 10.738845 4.831859 4.552964 5.827290 5.580880 6.807580 6.905495 7.816757 7.401403 2.488082 4.341719 5.937814 6.022845 5.905974 0.000000 9.877467 5.382247 8.249230 6.211976 6.218236 7.634571 7.636512 3.946091 9.401174 3.462539 3.439515 10.310913 2.180809 4.717658 2.183278 1.095350 11.043536 10.770035 12.096695 11.860825 12.479625 6.422281 5.936467 5.943207 6.403457 7.721909 8.333240 8.360835 7.740535 4.338157 2.504480 5.526011 5.231691 4.737137 2.523340 0.000000 2.696785 6.134405 3.909340 5.282402 5.594874 4.608003 4.963632 7.328012 2.679434 8.512477 7.590367 2.167959 9.700149 8.745442 8.919238 9.896716 1.094938 3.433057 2.185759 3.919656 3.447003 4.697398 6.076449 6.535266 5.073943 5.540476 4.185742 4.788274 5.847852 6.904120 10.618069 8.175442 8.665595 9.812934 9.298199 10.923842 0.000000 3.877843 5.243240 2.877335 4.364393 5.281356 2.846081 4.137461 6.605924 2.795565 7.541695 7.258603 2.183143 8.869883 7.379636 8.634386 9.368617 3.442154 1.096197 3.921413 2.175759 3.440764 4.733997 4.773138 6.178338 5.637000 2.850183 2.427286 4.581250 4.194180 6.854242 9.644838 6.415308 7.664133 8.193167 9.247126 10.443800 4.337329 0.000000 4.987127 8.057539 5.814498 6.918099 7.804516 6.113010 7.110361 9.232387 4.684339 10.510632 9.323829 3.445717 11.668250 10.813509 10.628901 11.739250 2.174849 3.921156 1.095560 3.440975 2.180541 6.367042 7.436923 8.819536 7.374273 6.907894 5.312635 7.080281 7.846329 8.488454 12.638394 10.147899 10.879851 11.839015 10.865650 12.745058 2.519006 5.016889 0.000000 5.695762 7.405241 5.168731 6.255560 7.579047 4.925712 6.548069 8.677963 4.739430 9.744496 9.070939 3.447220 10.994429 9.737864 10.407981 11.310389 3.920869 2.175538 3.441495 1.095632 2.180354 6.408093 6.432355 8.551779 7.771495 5.013242 4.083940 6.924837 6.689136 8.467124 11.836670 8.785551 10.092724 10.530852 10.843323 12.350204 5.014799 2.501155 4.348155 0.000000 6.122586 8.576875 6.288460 7.314957 8.603419 6.237075 7.726531 9.802366 5.441317 11.034545 9.966334 3.934891 12.230780 11.230716 11.288487 12.363889 3.442201 3.442416 2.181909 2.180698 1.095764 7.077165 7.587187 9.645476 8.471018 6.703790 5.274541 7.916351 8.176008 9.172234 13.170376 10.400376 11.479851 12.144294 11.563025 13.383144 4.354796 4.345309 2.513549 2.513057 0.000000 0.8159678 0.1288656 0.1214268 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= 244 244 244 244 244 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 11861 LenP2D= 37665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.03D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 239 239 239 239 239 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -881.093572558496 -881.090540445756 0.003032112740 -881.293881384520 -0.203340938764 -880.755127752074 0.538753632446 -881.405482612716 -0.650354860642 -881.445585522169 -0.040102909454 -881.449370147142 -0.003784624972 -881.449422886584 -0.000052739443 -881.449452583218 -0.000029696633 -881.449521093735 -0.000068510517 -881.449527415933 -0.000006322199 -881.449524002720 0.000003413214 -881.449528185103 -0.000004182384 -881.449528349129 -0.000000164025 -881.449528352857 -0.000000003729 -881.449528353022 -0.000000000165 -881.449528353061 -0.000000000039 -881.449528353074 -0.000000000013 -881.449528353 18 8.775739122236e+02 -5.231134319730e+03 1.881642545316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.32607797e-01 -7.62258893e-01 9.53928003e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010441737 0.032807706 -0.064000704 0.004101686 -0.011896987 -0.012340280 -0.007060458 -0.011054246 -0.001316866 -0.004305607 0.006562760 0.008994603 -0.002124494 0.007114625 0.008820265 0.004262898 0.001241271 0.008301277 0.005327624 0.011626570 -0.000821313 0.004876929 0.009083677 0.009401275 -0.012764841 -0.017381110 0.054881995 -0.001887901 0.001251711 0.000859485 0.007136414 -0.001856665 -0.001038321 -0.009931975 0.006468682 -0.001858507 -0.004805091 0.001413633 0.000448494 0.006470962 0.008529977 0.009672747 -0.000212424 -0.008796026 -0.005464150 -0.010119607 -0.004910525 -0.002404374 -0.003043728 -0.002938790 -0.005862111 0.000976462 0.005836105 0.005216071 -0.000192369 -0.008768708 -0.005709853 0.007367542 0.002582542 0.007044578 0.007835631 -0.008069379 0.003055574 0.003024746 0.000486527 -0.003295788 0.001256383 0.002899462 -0.002894193 0.003452941 -0.002061734 0.001208496 0.001517782 -0.003244034 -0.000480352 -0.001483352 -0.003883820 -0.004457138 -0.002949687 0.004075345 -0.004074644 0.000165540 -0.007258988 0.005936436 -0.001187489 -0.003811077 -0.002490332 0.004058403 -0.002291864 -0.001201752 -0.003791622 0.002471323 0.002388696 0.001939892 -0.000888951 -0.001988823 -0.000678046 0.005670753 -0.002762457 -0.005897665 -0.000426175 0.000752848 -0.000227330 -0.004556214 -0.002813065 -0.004469626 -0.002612918 -0.000811928 -0.002706551 -0.000243847 -0.002835576 -0.000662804 0.003153981 0.001727048 0.000142385 -0.004091246 -0.002024540 0.003154684 0.000840629 0.003136454 0.002992027 -0.003073976 0.001100723 0.064000704 0.009733343 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -881.465018448085 -881.465065161661 -0.000046713576 -881.465064260029 0.000000901632 -881.465169318012 -0.000105057984 -881.465172658775 -0.000003340763 -881.465168752705 0.000003906071 -881.465174425574 -0.000005672870 -881.465174535521 -0.000000109947 -881.465174536048 -0.000000000527 -881.465174536224 -0.000000000176 -881.465174536242 -0.000000000018 -881.465174536 11 8.769245242532e+02 -5.178636097773e+03 1.855701237569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.727850 -14.033464 -14.011292 -9.997785 -9.942965 -9.937712 -9.936277 -9.931863 -9.930780 -9.924353 -9.917658 -9.916284 -9.915855 -9.914009 -9.912681 -9.911107 -9.901281 -9.899633 -9.899151 -9.897499 -9.890448 -0.941947 -0.876766 -0.842174 -0.784897 -0.766854 -0.712774 -0.700286 -0.692902 -0.683330 -0.679691 -0.641665 -0.614705 -0.600937 -0.579552 -0.555664 -0.549734 -0.532770 -0.523677 -0.495950 -0.482997 -0.458512 -0.441758 -0.431952 -0.428280 -0.423695 -0.417930 -0.411988 -0.405840 -0.393559 -0.391028 -0.381443 -0.379039 -0.372033 -0.362309 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1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 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1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13252 0.85919 0.97100 0.87120 1.28003 1.07030 1.02407 0.44295 0.34155 0.28475 1.15923 0.83098 0.81302 0.78373 0.91642 1.00282 1.13549 0.06751 0.15117 0.33074 1.15922 0.83108 0.82052 0.69624 0.98637 1.01313 1.07244 0.14866 0.18322 0.22683 1.17431 0.81417 0.73076 0.64793 0.83774 0.86142 0.93876 0.06561 0.12509 0.19967 1.17432 0.81413 0.73096 0.65040 0.90945 0.86761 0.85902 0.10473 0.13146 0.14062 1.17430 0.81413 0.72982 0.66442 0.91483 0.85600 0.87169 0.09770 0.12996 0.14810 1.17428 0.81418 0.73161 0.63577 0.83023 0.85954 0.95921 0.06290 0.12575 0.20855 1.17440 0.81394 0.76061 0.36662 0.83049 0.92235 0.81166 -0.09469 -0.05843 0.18156 1.17452 0.81400 0.78804 0.26617 0.85798 0.82036 0.81329 0.10401 0.13599 0.09604 1.17439 0.81395 0.75425 0.39810 0.91298 0.88571 0.77983 -0.13373 -0.06151 0.17383 1.17435 0.81407 0.74936 0.53544 0.93166 0.90945 0.78549 0.05094 0.13081 0.26522 1.17436 0.81393 0.75521 0.44102 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0.51619 0.25813 0.51229 0.22311 0.51641 0.23407 0.51552 0.25354 0.51579 0.25392 0.51556 0.25267 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.277574 -0.191112 -0.137703 -0.395457 -0.382694 -0.400943 -0.402015 0.291491 0.129593 0.302203 -0.346772 0.263775 -0.372610 -0.828795 -0.252568 -0.251730 -0.373865 -0.338336 -0.222621 -0.241101 -0.228833 0.192341 0.238791 0.229119 0.231832 0.216204 0.247666 0.257888 0.225587 0.239831 0.227611 0.243120 0.223562 0.228335 0.222976 0.225683 0.264604 0.249521 0.230941 0.230287 0.231767 0.00000 -2.11315667e-01 -7.85054863e-01 9.81580390e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5371 -1.9954 2.4949 3.2396 -119.3510 -121.4378 -126.0423 -14.5734 7.7139 7.0102 2.9260 0.8392 -3.7652 -14.5734 7.7139 7.0102 30.0604 -0.9013 -3.6909 -22.7832 -53.1591 20.5765 31.9475 -8.1733 -0.8476 10.3687 -9387.1230 -1288.9502 -667.2075 -204.9442 205.6199 166.5396 48.7641 220.9745 50.3575 -1808.5155 -1808.1318 -349.9206 106.5814 92.1017 -20.3313 0 -881.4651745 6.658E-9 2.989E-5 2.175424,0.6239457,-2.7993697,-10.8349297,5.7350928,5.2119413 C01 [X(C18H20N2O1)] -0.2113157 -0.7850549 0.9815804 @ 0.000032566 0.000028209 -0.000031310 -0.000002553 0.000007038 0.000141803 0.000039085 0.000074913 -0.000007035 -0.000018302 -0.000030222 -0.000040221 -0.000022538 0.000010391 -0.000100646 -0.000006527 0.000006613 0.000013149 0.000021836 -0.000009909 0.000031579 -0.000020006 -0.000025037 -0.000121358 -0.000032088 -0.000121171 -0.000005244 0.000015027 -0.000017918 0.000038031 0.000050125 0.000022155 0.000002109 -0.000008118 0.000065794 0.000022062 -0.000004554 -0.000022984 0.000033766 0.000038571 0.000038417 0.000014228 -0.000017495 -0.000008339 0.000012928 -0.000009143 -0.000023748 -0.000002552 0.000032470 -0.000005495 -0.000036768 -0.000026893 0.000011380 -0.000028633 -0.000027716 0.000015745 -0.000022618 0.000044720 -0.000021214 0.000001706 0.000009819 0.000018183 0.000034239 0.000003592 -0.000000324 0.000012444 -0.000012011 -0.000003346 0.000004216 -0.000023492 -0.000006258 0.000020282 -0.000005247 -0.000003586 0.000017396 -0.000006174 0.000005595 0.000013222 -0.000033906 0.000005736 -0.000001319 -0.000006013 -0.000006162 -0.000009638 -0.000007713 -0.000016598 -0.000005088 0.000006208 -0.000006512 0.000021116 -0.000001362 -0.000009925 -0.000006105 -0.000010707 -0.000003934 -0.000025977 0.000003308 0.000000685 0.000012864 -0.000004474 -0.000007677 -0.000019049 0.000002374 -0.000007738 0.000016136 0.000003787 -0.000007837 0.000002185 -0.000010534 0.000013595 0.000008287 0.000010432 0.000010764 -0.000004923 0.000000852 0.000004811 0.000002503 0.000002962 0.000015366 -0.000003944 -0.000000166 0.000010541 -0.000003820 260.2053999999998 AuxInfo=1/0/N:14,21,19,20,16,15,13,17,18,11,4,5,6,7,10,12,8,9,2,3,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,21.1/rA:41O1NNCCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3;s8;s8;s9;s10;s10;s11;s13s15;s12;s12;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s11;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000259491 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:14,21,19,20,16,15,13,17,18,11,4,5,6,7,10,12,8,9,2,3,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,21.1/rA:41O1NNCCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3;s8;s8;s9;s10;s10;s11;s13s15;s12;s12;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s11;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16689.inp" -scrdir="/scratch/" chk=000259491-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259491 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000282 0.000063 0.085297 0.027069 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.338070e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1564.5451378235 250 584 250 75 75 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:14,21,19,20,16,15,13,17,18,11,4,5,6,7,10,12,8,9,2,3,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,21.1/rA:41O1NNCCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3;s8;s8;s9;s10;s10;s11;s13s15;s12;s12;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s11;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.773913 0.000000 2.331428 2.882156 0.000000 4.501263 1.476626 2.489504 0.000000 3.801927 1.487983 2.487905 2.442542 0.000000 3.698244 2.479846 1.478214 1.547672 2.902770 0.000000 2.790139 2.486229 1.480289 2.904431 1.539967 2.475935 0.000000 6.084051 1.436249 4.309701 2.498062 2.498309 3.797062 3.795230 0.000000 1.275366 4.130080 1.396517 3.580656 3.521334 2.563407 2.479444 5.513102 0.000000 6.953099 2.483793 5.235187 3.780763 3.169840 4.866218 4.401634 1.434531 6.495858 0.000000 6.810731 2.488143 5.125231 2.904732 3.568962 4.425902 4.889458 1.423399 6.188990 2.465197 0.000000 2.415266 5.118684 2.498739 4.191177 4.817834 3.025957 3.857978 6.473019 1.510090 7.582638 6.955287 0.000000 8.266894 3.764783 6.594242 4.916875 4.477154 6.142270 5.790158 2.448683 7.827553 1.416006 2.803323 8.877743 0.000000 6.804795 2.950570 5.154197 4.352005 3.220491 5.022960 4.070885 2.581215 6.437758 1.518628 3.871631 7.634979 2.537892 0.000000 8.157603 3.783065 6.515804 4.299039 4.780163 5.809705 6.174769 2.468870 7.584995 2.854453 1.410639 8.359448 2.436278 4.370658 0.000000 8.810882 4.286943 7.154752 5.144636 5.153077 6.555343 6.559020 2.850782 8.315779 2.475886 2.442715 9.234874 1.413174 3.853142 1.411850 0.000000 2.935637 6.084731 3.679546 5.092728 5.721623 4.190527 4.943030 7.347500 2.510594 8.543359 7.645456 1.418093 9.771762 8.730592 9.012266 9.996164 0.000000 3.594959 5.584563 3.083325 4.566600 5.539685 3.174814 4.481093 6.940908 2.568555 8.002224 7.453267 1.419516 9.306567 7.976565 8.846534 9.696246 2.447815 0.000000 4.296111 7.238295 4.891517 6.099488 7.026628 5.161425 6.241491 8.471746 3.816980 9.715461 8.662776 2.455029 10.917529 9.946849 10.007316 11.065671 1.411058 2.825608 0.000000 4.768001 6.832933 4.464546 5.679740 6.885460 4.386945 5.885200 8.132782 3.855796 9.253061 8.507112 2.456629 10.514192 9.299259 9.872373 10.808382 2.825431 1.412353 2.447429 0.000000 5.055600 7.567583 5.211651 6.355677 7.534103 5.245025 6.641458 8.825750 4.345885 10.038012 9.057532 2.839128 11.259718 10.204511 10.407020 11.443229 2.449216 2.449456 1.415238 1.414286 0.000000 4.330773 2.162344 2.791392 1.117860 2.747546 2.176380 3.330174 2.959102 3.523674 4.351234 2.993800 4.047893 5.365539 5.091205 4.364912 5.391930 4.664151 4.676652 5.675549 5.698486 6.131676 0.000000 5.525987 2.113603 3.430824 1.104353 3.396556 2.171701 3.895050 2.654868 4.512562 3.899575 2.753544 4.894356 4.857115 4.624714 4.015907 4.926107 5.780181 5.035173 6.619572 5.994495 6.715832 1.799699 0.000000 4.524405 2.129159 3.432454 3.396326 1.100677 3.896513 2.171389 2.653514 4.430953 2.807534 3.868563 5.806697 4.055778 2.576608 4.859322 4.937074 6.717148 6.512461 8.050626 7.885833 8.567897 3.752705 4.225277 0.000000 3.573749 2.148620 2.794904 2.725357 1.115214 3.323098 2.177723 2.932961 3.471534 3.781884 3.643838 4.733213 4.921310 4.098253 4.835147 5.374712 5.385511 5.682153 6.716719 6.963262 7.409946 2.555473 3.734388 1.787522 0.000000 4.403891 2.756818 2.121919 2.173563 3.335688 1.108443 2.785747 3.982944 3.299000 4.824836 4.770961 3.724573 6.112222 4.770288 6.073817 6.659822 5.017822 3.516585 5.893828 4.691238 5.760267 3.085939 2.455948 4.145962 4.026754 0.000000 3.929696 3.424440 2.122321 2.174460 3.879245 1.100381 3.418249 4.635804 2.681457 5.810000 5.017557 2.555182 7.014933 6.078058 6.386190 7.278751 3.600075 2.520133 4.359443 3.533370 4.334084 2.452533 2.520092 4.921956 4.102694 1.796457 0.000000 2.275058 3.442730 2.095938 3.872182 2.186301 3.399408 1.101949 4.650678 2.499774 5.165858 5.716904 3.996143 6.511838 4.740899 6.962468 7.307752 4.926230 4.801817 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4.109038 6.867944 3.395660 1.104998 4.865088 4.587467 8.053578 7.086291 9.227148 8.402736 9.384747 4.735313 4.147305 2.529197 3.963521 3.844951 5.307905 4.193568 2.849266 4.829849 3.697757 0.000000 6.552442 3.352310 5.236370 4.815291 3.118266 5.406027 3.949437 3.139582 6.394587 2.196919 4.427253 7.721691 3.107874 1.108327 4.941186 4.408666 8.759626 8.204962 10.050765 9.576772 10.420367 5.420666 5.290546 2.181305 3.892165 5.273821 6.489429 4.379453 3.665299 5.270553 3.175972 1.784274 0.000000 7.839217 3.956838 6.145111 5.291390 4.318425 5.934660 5.077842 3.438589 7.453240 2.168354 4.585827 8.619246 2.667579 1.103972 4.834216 4.052591 9.758434 8.864811 10.947951 10.166762 11.135329 6.083829 5.419835 3.647596 5.200137 5.548176 6.971610 5.734917 4.570507 5.549521 2.431607 1.795294 1.776870 0.000000 8.817815 4.660173 7.243110 4.933589 5.661131 6.468805 7.041760 3.456896 8.223806 3.950410 2.173853 8.877768 3.434886 5.466360 1.095996 2.181608 9.410051 9.374674 10.319613 10.302586 10.738845 4.831859 4.552964 5.827290 5.580880 6.807580 6.905495 7.816757 7.401403 2.488082 4.341719 5.937814 6.022845 5.905974 0.000000 9.877468 5.382247 8.249229 6.211977 6.218236 7.634571 7.636512 3.946091 9.401175 3.462539 3.439515 10.310913 2.180809 4.717658 2.183278 1.095350 11.043536 10.770035 12.096695 11.860825 12.479625 6.422281 5.936467 5.943207 6.403457 7.721910 8.333240 8.360835 7.740535 4.338158 2.504479 5.526012 5.231691 4.737137 2.523340 0.000000 2.696785 6.134405 3.909340 5.282402 5.594874 4.608003 4.963632 7.328012 2.679434 8.512476 7.590367 2.167960 9.700149 8.745442 8.919237 9.896716 1.094939 3.433057 2.185759 3.919656 3.447003 4.697398 6.076449 6.535265 5.073943 5.540476 4.185742 4.788274 5.847851 6.904120 10.618069 8.175441 8.665595 9.812935 9.298199 10.923842 0.000000 3.877843 5.243240 2.877335 4.364393 5.281356 2.846080 4.137461 6.605923 2.795565 7.541694 7.258603 2.183142 8.869884 7.379636 8.634385 9.368617 3.442154 1.096196 3.921412 2.175759 3.440764 4.733997 4.773138 6.178338 5.637001 2.850182 2.427286 4.581250 4.194180 6.854241 9.644838 6.415308 7.664132 8.193167 9.247126 10.443800 4.337329 0.000000 4.987127 8.057538 5.814498 6.918099 7.804516 6.113010 7.110361 9.232387 4.684339 10.510631 9.323829 3.445717 11.668250 10.813509 10.628900 11.739250 2.174849 3.921156 1.095560 3.440974 2.180541 6.367042 7.436922 8.819536 7.374274 6.907893 5.312634 7.080281 7.846328 8.488453 12.638394 10.147899 10.879851 11.839016 10.865649 12.745058 2.519006 5.016889 0.000000 5.695762 7.405240 5.168731 6.255560 7.579047 4.925711 6.548068 8.677962 4.739430 9.744496 9.070939 3.447219 10.994430 9.737864 10.407980 11.310389 3.920869 2.175538 3.441495 1.095632 2.180354 6.408093 6.432355 8.551779 7.771495 5.013241 4.083940 6.924836 6.689135 8.467124 11.836670 8.785551 10.092723 10.530852 10.843323 12.350204 5.014799 2.501154 4.348155 0.000000 6.122586 8.576875 6.288461 7.314957 8.603419 6.237074 7.726531 9.802366 5.441317 11.034545 9.966334 3.934891 12.230781 11.230716 11.288487 12.363890 3.442201 3.442417 2.181909 2.180698 1.095764 7.077165 7.587187 9.645476 8.471019 6.703790 5.274542 7.916351 8.176007 9.172234 13.170376 10.400376 11.479851 12.144294 11.563025 13.383144 4.354797 4.345309 2.513549 2.513057 0.000000 C18H20N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:14,21,19,20,16,15,13,17,18,11,4,5,6,7,10,12,8,9,2,3,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,21.1/rA:41O1NNCCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3;s8;s8;s9;s10;s10;s11;s13s15;s12;s12;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s11;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8159677 0.1288656 0.1214268 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= 13861 NPrTT= 70626 LenC2= 11861 LenP2D= 37665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.03D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 239 240 240 240 240 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -881.115620004016 -881.041983798056 0.073636205961 -881.285019474427 -0.243035676372 -881.368915596360 -0.083896121932 -881.457546432505 -0.088630836145 -881.463703885775 -0.006157453271 -881.464840438619 -0.001136552844 -881.465055713471 -0.000215274851 -881.465065741858 -0.000010028387 -881.465155511255 -0.000089769397 -881.465161020704 -0.000005509450 -881.465159077276 0.000001943428 -881.465161591041 -0.000002513765 -881.465161627113 -0.000000036071 -881.465161630496 -0.000000003383 -881.465161630809 -0.000000000313 -881.465161630828 -0.000000000019 -881.465161630842 -0.000000000014 -881.465161631 18 8.769245319285e+02 -5.178635660091e+03 1.855700828708e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209548 IEndB= 209548 NGot= 402653184 MDV= 402523027 LenX= 402523027 LenY= 402460086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 4.75D+02 1.05D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.06D+02 2.05D+00. 123 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 3.18D-01 5.79D-02. 123 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.05D-04 5.87D-04. 80 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 2.18D-08 1.59D-05. 4 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 2.73D-12 1.53D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.32D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 579 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.306 -17.426 181.785 -3.591 7.467 158.901 456.878 -42.192 349.220 -16.950 10.763 329.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5100.200S 2018-02-21T02:04:49.000+01:00 -18.72785 -14.03345 -14.01128 -9.99779 -9.94296 -9.93772 -9.93627 -9.93186 -9.93077 -9.92437 -9.91767 -9.91630 -9.91586 -9.91403 -9.91270 -9.91112 -9.90129 -9.89963 -9.89916 -9.89751 -9.89044 -0.94195 -0.87676 -0.84218 -0.78491 -0.76686 -0.71277 -0.70029 -0.69290 -0.68334 -0.67969 -0.64167 -0.61471 -0.60093 -0.57956 -0.55567 -0.54974 -0.53277 -0.52368 -0.49595 -0.48300 -0.45851 -0.44176 -0.43195 -0.42828 -0.42369 -0.41793 -0.41199 -0.40584 -0.39356 -0.39103 -0.38145 -0.37904 -0.37203 -0.36231 -0.35843 -0.35134 -0.34195 -0.34033 -0.33555 -0.32547 -0.32208 -0.31914 -0.31057 -0.30693 -0.30600 -0.30026 -0.29560 -0.23771 -0.23547 -0.23471 -0.21574 -0.20717 -0.19670 -0.17096 -0.06655 -0.04587 -0.03259 -0.02779 -0.00166 0.07081 0.07115 0.08074 0.08599 0.08984 0.09343 0.10103 0.10240 0.11159 0.11962 0.12381 0.12763 0.12934 0.13464 0.13702 0.14042 0.14471 0.15018 0.15229 0.15552 0.16125 0.16793 0.17214 0.17530 0.17911 0.18467 0.19254 0.20128 0.20431 0.21220 0.21531 0.21892 0.22953 0.23501 0.23672 0.24720 0.25670 0.26335 0.27137 0.27849 0.27967 0.28449 0.29021 0.29554 0.29866 0.30302 0.31489 0.31746 0.33060 0.33523 0.33954 0.34727 0.35261 0.35445 0.35710 0.36326 0.36855 0.37142 0.37503 0.37723 0.37922 0.38813 0.39094 0.40024 0.40632 0.40799 0.41371 0.42288 0.42381 0.42848 0.43364 0.43871 0.44362 0.46199 0.46310 0.46953 0.47675 0.47881 0.49569 0.50509 0.51138 0.52254 0.53488 0.53821 0.54271 0.56628 0.57642 0.60699 0.61221 0.61994 0.62127 0.63226 0.63632 0.64007 0.66059 0.66865 0.68122 0.70644 0.71535 0.72673 0.74090 0.75878 0.76437 0.81112 0.83700 0.84308 0.87162 0.87789 0.89192 0.90721 0.91279 0.92153 0.92665 0.94159 0.95020 0.96268 0.96941 0.98267 0.99006 1.02084 1.03111 1.03897 1.04889 1.06097 1.08020 1.09579 1.11097 1.11721 1.12984 1.14680 1.15048 1.16259 1.17291 1.18596 1.20560 1.21703 1.22619 1.25169 1.26649 1.29293 1.32508 1.33059 1.35458 1.44882 1.47230 1.48800 1.53644 1.58478 1.69925 22.28881 22.31642 22.50141 22.51314 22.54750 22.55096 22.57087 22.58060 22.58691 22.62239 22.63614 22.65011 22.66219 22.67262 22.67756 22.70273 22.76849 22.79101 31.50261 31.58383 41.56697 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.277562 -0.190769 -0.137758 -0.395421 -0.382683 -0.400995 -0.402104 0.291204 0.129590 0.302486 -0.346887 0.263771 -0.372697 -0.828767 -0.252575 -0.251742 -0.373830 -0.338349 -0.222599 -0.241116 -0.228787 0.192303 0.238800 0.229094 0.231791 0.216230 0.247627 0.257889 0.225605 0.239861 0.227654 0.243077 0.223547 0.228331 0.222985 0.225686 0.264584 0.249524 0.230930 0.230322 0.231749 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C C C C C C C C C C C -0.277562 -0.190769 -0.137758 0.035682 0.078202 0.062862 0.081390 0.291204 0.129590 0.302486 -0.107026 0.263771 -0.145043 -0.133812 -0.029589 -0.026056 -0.109246 -0.088825 0.008331 -0.010794 0.002962 0.00000 -2.23042880e-01 -8.95690057e-01 8.78918763e-01 2.96306027e+02 -1.74264478e+01 1.81784731e+02 -3.59076891e+00 7.46710841e+00 1.58901151e+02 -18.8723 -4.8894 -0.0006 0.0001 0.0005 6.4173 22.1168 39.0808 46.2226 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8953 39.0541 46.2169 70.1375 81.1558 89.5493 104.8839 168.8626 186.3290 200.6104 220.0252 240.1299 267.2296 298.8023 316.6122 321.7026 345.7300 382.0285 405.1377 410.9784 449.9134 456.1908 468.7002 482.6561 537.0349 549.8465 570.5066 611.6941 615.1810 626.9947 687.6878 699.2548 702.7615 708.2924 724.1234 761.1815 787.0874 791.0269 842.5115 854.6965 860.5336 861.5736 923.4290 933.0370 936.5991 960.8687 975.2479 980.3755 982.7365 989.8475 1000.5042 1005.4040 1028.7144 1039.8434 1043.9462 1048.1049 1051.7850 1079.9668 1084.6646 1114.4134 1144.7016 1154.6093 1173.2361 1173.4702 1187.6544 1197.2133 1201.8838 1205.0730 1226.8640 1258.9444 1274.4199 1292.3230 1316.2675 1333.9855 1337.9046 1344.3582 1362.5142 1365.4485 1376.6468 1379.9367 1390.9031 1410.8224 1431.8971 1432.9331 1448.8555 1458.3180 1460.2731 1463.0932 1467.9340 1481.2670 1488.2386 1491.5419 1550.1434 1582.2097 1589.9057 1609.4810 1609.5916 2877.0175 2909.5698 2964.6821 2981.7047 2987.2914 3043.9457 3053.0567 3081.8426 3091.4337 3094.1816 3099.0431 3115.4400 3124.9018 3126.8829 3133.2996 3144.9575 3145.0829 3156.4314 3161.4694 3168.2931 4.6942 4.2619 5.5116 4.2381 4.9256 3.4317 4.4085 3.4265 5.1969 1.0730 3.2985 3.3506 3.3594 3.3594 2.7471 3.0560 3.7990 2.7974 2.7755 2.9418 2.8364 3.1727 3.1144 3.8796 4.9251 3.5338 4.2090 6.2911 6.2064 2.8033 4.3767 3.6475 5.6968 1.5784 2.3121 1.5528 2.2674 4.5493 1.5705 1.4178 1.2708 3.2536 3.4499 1.4284 1.4552 2.3543 1.3232 1.5543 1.3913 5.7782 1.3390 2.9021 2.2238 2.3820 1.5533 1.7405 2.0947 1.8804 1.8968 1.9388 3.2669 2.3455 1.0545 1.0695 1.1173 1.8371 1.3721 3.0967 1.7550 1.7465 1.5663 1.4654 1.3288 1.6743 1.3913 1.3102 1.7024 1.5245 2.8599 8.1667 1.2622 2.3202 2.2312 2.0874 1.1106 1.1452 1.1060 1.1307 1.0803 2.3319 1.3520 1.7458 8.4217 6.4417 6.3085 6.0967 6.0532 1.0698 1.0723 1.0397 1.0670 1.0663 1.0929 1.0905 1.0994 1.0910 1.0947 1.0953 1.0869 1.0850 1.0877 1.0880 1.0929 1.0930 1.0961 1.1006 1.1010 0.0012 0.0038 0.0069 0.0123 0.0191 0.0162 0.0286 0.0576 0.1063 0.0254 0.0941 0.1138 0.1413 0.1767 0.1622 0.1863 0.2675 0.2405 0.2684 0.2928 0.3383 0.3890 0.4031 0.5325 0.8369 0.6295 0.8071 1.3869 1.3839 0.6493 1.2195 1.0508 1.6577 0.4666 0.7143 0.5301 0.8276 1.6772 0.6568 0.6102 0.5545 1.4230 1.7333 0.7327 0.7521 1.2807 0.7415 0.8801 0.7917 3.3357 0.7897 1.7284 1.3865 1.5175 0.9974 1.1265 1.3653 1.2922 1.3148 1.4187 2.5221 1.8423 0.8552 0.8677 0.9286 1.5514 1.1678 2.6495 1.5564 1.6309 1.4988 1.4419 1.3564 1.7555 1.4673 1.3951 1.8621 1.6747 3.1934 9.1625 1.4387 2.7209 2.6953 2.5252 1.3736 1.4350 1.3895 1.4261 1.3715 3.0145 1.7643 2.2884 11.9233 9.5012 9.3955 9.3051 9.2399 5.2172 5.3486 5.3842 5.5894 5.6063 5.9661 5.9887 6.1523 6.1431 6.1750 6.1977 6.2157 6.2426 6.2661 6.2935 6.3688 6.3701 6.4341 6.4810 6.5117 0.1446 0.6542 1.5246 0.2496 3.1105 0.1160 2.2756 1.1095 0.4939 1.3344 4.6857 2.7330 3.9355 1.7018 2.2239 6.7982 1.6813 13.9819 0.7233 4.2586 6.8565 0.6248 2.4298 9.4247 2.0127 2.8549 0.9779 7.3948 4.8731 2.4320 16.1839 1.2429 4.2570 87.9089 17.8445 66.3001 34.4638 0.9999 1.1401 1.9132 2.0266 5.0776 24.7429 2.1342 8.6346 2.1822 0.5498 7.3923 1.2794 0.2604 0.6656 131.9217 5.3160 2.9389 8.3264 3.7677 10.4620 5.6222 5.0618 24.9831 39.7156 25.0168 0.2446 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