Gaussian 09 GINC-KIMIK2030 CBGUSER 000194215 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.16539999999986 0 1 AuxInfo=1/0/N:11,12,13,19,17,18,15,16,9,7,14,6,5,8,10,4,2,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,17.1,18.1/rA:38OO1O1NCCCC3CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s5;s2s4s5;s6;s1s3s6;s7;s7;s4;s9;s14;s14;s15;s16;s17s18;s5;s6;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18323.inp" -scrdir="/scratch/" chk=000194215.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 000194215 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 5 10 8 10 6 8 13 7 8 20 9 10 21 11 12 22 14 23 24 25 26 27 28 29 30 31 32 33 15 16 17 34 18 35 19 36 19 37 38 1.4546 1.3743 1.2182 1.2047 1.4754 1.3949 1.481 1.5511 1.5339 1.1147 1.547 1.5336 1.1299 1.5289 1.5284 1.1238 1.5056 1.1117 1.1108 1.0998 1.0963 1.0943 1.0988 1.0955 1.097 1.1017 1.103 1.1097 1.4026 1.4033 1.3981 1.0879 1.3966 1.0933 1.3978 1.089 1.3991 1.0897 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 8 1 1 1 7 7 8 4 4 4 9 9 10 5 5 5 11 11 12 2 2 4 6 6 6 14 14 23 1 1 3 7 7 7 25 25 26 7 7 7 28 28 29 4 4 4 31 31 32 9 9 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 8 13 13 7 8 20 8 20 20 9 10 21 10 21 21 11 12 22 12 22 22 4 5 5 14 23 24 23 24 24 3 6 6 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 15 16 16 17 34 34 18 35 35 19 36 36 19 37 37 18 38 38 120.7744 121.9272 117.1408 120.3735 104.9332 113.2513 105.9843 111.5171 111.4895 109.4964 112.5751 109.5454 108.551 109.3023 109.1974 107.5393 109.5512 110.8947 106.4974 111.6031 109.4084 108.7418 121.3106 122.8986 115.7907 111.8544 109.403 111.1834 110.4131 109.2641 104.4763 116.1673 118.492 125.3366 111.0301 111.1388 112.2652 107.1007 107.6792 107.3875 111.2726 111.3455 111.495 107.4285 107.7976 107.2926 111.4486 110.3091 109.7946 109.1808 108.1287 107.8848 119.8765 120.4207 119.6993 120.0226 120.3634 119.6137 120.005 120.3259 119.6678 120.2206 119.7978 119.9816 120.2648 119.7236 120.0116 119.7875 120.1353 120.0772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 5 5 8 8 8 13 13 13 6 6 13 13 6 6 6 8 8 8 1 1 1 8 8 8 20 20 20 1 1 7 7 20 20 4 4 4 10 10 10 21 21 21 4 4 9 9 21 21 5 5 5 12 12 12 22 22 22 5 5 5 11 11 11 22 22 22 6 6 23 23 24 24 9 9 16 16 9 9 15 15 14 14 34 34 14 14 35 35 15 15 36 36 16 16 37 37 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 10 10 6 6 6 6 6 6 8 8 8 8 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 8 20 3 6 9 10 21 9 10 21 2 5 2 5 31 32 33 31 32 33 11 12 22 11 12 22 11 12 22 2 4 2 4 2 4 14 23 24 14 23 24 14 23 24 1 3 1 3 1 3 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 15 16 15 16 15 16 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 38 -156.8365 -34.9833 85.0785 -177.0692 2.2309 82.1189 -39.7155 -156.8738 -89.3349 148.8306 31.6723 -171.2662 8.6618 -0.0833 179.8447 53.0675 -68.3852 172.8493 -118.5263 120.021 1.2555 -66.9782 56.6482 174.7961 170.0438 -66.3298 51.8181 47.3078 170.9342 -70.9179 -150.6893 29.384 -32.5979 147.4753 91.2721 -88.6547 140.0964 17.4342 -97.4469 -97.9314 139.4064 24.5253 19.4595 -103.2027 141.9162 34.1449 -146.6251 -89.6327 89.5973 151.937 -28.833 58.4544 177.5598 -62.1416 -64.7544 54.351 174.6496 174.8534 -66.0412 54.2575 -57.0406 -176.858 63.3468 65.401 -54.4164 -174.2116 -173.8169 66.3657 -53.4295 -120.2638 60.4181 1.8215 -177.4967 116.1908 -63.1274 -179.1857 0.6419 0.1374 179.965 179.2775 -1.1357 -0.0418 179.545 -0.1189 179.8702 -179.9478 0.0412 -0.0728 179.9432 -179.6623 0.3537 0.0042 179.9917 -179.9848 0.0027 0.0918 -179.8957 -179.9243 0.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 228 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10357 LenP2D= 33393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.31D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00268 0.00349 0.00384 0.00533 0.00550 0.00648 0.00778 0.01065 0.01313 0.01623 0.02063 0.02084 0.02106 0.02108 0.02115 0.02116 0.02129 0.02403 0.02855 0.03437 0.03746 0.04220 0.04464 0.04691 0.05106 0.05166 0.05228 0.05480 0.05519 0.05561 0.05621 0.05709 0.05945 0.06384 0.07223 0.07549 0.08435 0.09448 0.13484 0.15289 0.15901 0.15927 0.15999 0.16000 0.16000 0.16001 0.16001 0.16002 0.16006 0.16015 0.16023 0.16049 0.16091 0.16757 0.16985 0.17231 0.17980 0.18887 0.20398 0.21222 0.21993 0.22069 0.23023 0.23699 0.24723 0.24781 0.25828 0.26616 0.27353 0.28014 0.29323 0.29456 0.29688 0.29809 0.30895 0.32020 0.32174 0.32394 0.32494 0.32660 0.32959 0.33363 0.33480 0.33783 0.33906 0.34053 0.34109 0.34165 0.34285 0.34381 0.34772 0.34888 0.34972 0.35029 0.35063 0.36286 0.37720 0.41673 0.41889 0.44796 0.45684 0.45873 0.45941 0.47450 0.51053 0.81592 0.99709 RFO step: Lambda=-3.02614117D-08. 1 2 3 0.00191198 0.00000168 0.00000000 0.00000081 0.00000007 0.00000007 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 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 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 2.84054 2.62626 2.39670 2.35595 2.80109 2.61635 2.78502 2.91589 2.91508 2.09927 2.98247 2.90396 2.08584 2.92062 2.92159 2.09297 2.88448 2.08980 2.09544 2.08683 2.08739 2.09192 2.08667 2.08760 2.08634 2.09115 2.08823 2.08038 2.68101 2.68389 2.67061 2.07426 2.67037 2.07108 2.67121 2.07086 2.67205 2.07082 2.07051 2.09538 2.12833 2.04615 2.09778 1.86506 1.96298 1.85887 1.97780 1.90397 1.89096 1.95540 1.93663 1.87360 1.95018 1.88750 1.85533 1.92566 1.95341 1.83082 1.95062 1.90982 1.88895 2.15536 2.11842 2.00923 2.01061 1.86642 1.90643 1.90439 1.91542 1.85364 2.08957 2.03491 2.15865 1.93394 1.92345 1.94892 1.88744 1.88748 1.88060 1.93441 1.91708 1.94230 1.88719 1.90125 1.87995 1.93706 1.92612 1.88519 1.89856 1.90297 1.91375 2.08395 2.12710 2.07199 2.11020 2.08635 2.08664 2.10061 2.09583 2.08674 2.09485 2.09184 2.09649 2.10372 2.08555 2.09391 2.08499 2.09856 2.09964 -2.85419 -0.67327 1.39565 -3.05464 0.07563 1.46057 -0.73252 -2.75293 -1.52289 2.56720 0.54680 -2.98066 0.14124 -0.00178 3.12012 0.97560 -1.13051 3.06078 -2.01077 2.16631 0.07441 -1.14651 1.03730 3.08159 2.96479 -1.13459 0.90970 0.85666 3.04047 -1.19843 -2.60372 0.55711 -0.48598 2.67485 1.62949 -1.49287 2.41986 0.30034 -1.69864 -1.67766 2.48600 0.48702 0.35842 -1.76110 2.52310 0.60476 -2.54865 -1.59126 1.53852 2.63645 -0.51696 1.09029 -3.10450 -1.01501 -1.09511 0.99329 3.08278 3.09608 -1.09871 0.99078 -1.09275 3.10615 1.02589 1.07721 -1.00708 -3.08734 -3.10176 1.09714 -0.98312 -2.34625 0.81409 -0.24742 2.91292 1.77699 -1.34586 -3.11961 0.02095 0.00383 -3.13880 3.12250 -0.02100 -0.00047 3.13922 -0.00353 3.14099 3.13910 0.00043 -0.00321 -3.14122 3.14028 0.00227 -0.00018 -3.14050 3.13848 -0.00184 0.00353 -3.13934 3.14153 -0.00134 0.00009 0.00000 -0.00003 -0.00004 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00003 0.00005 -0.00001 -0.00009 0.00014 0.00001 -0.00001 0.00002 -0.00004 0.00000 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00016 -0.00008 0.00004 0.00004 -0.00003 0.00000 -0.00001 -0.00003 0.00001 0.00005 -0.00004 -0.00017 0.00004 0.00006 -0.00003 0.00016 -0.00002 0.00002 0.00012 -0.00007 -0.00004 -0.00001 -0.00002 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-0.00120 -0.00111 -0.00117 -0.00114 -0.00121 0.00001 -0.00003 0.00008 0.00004 0.00005 0.00003 -0.00002 -0.00004 -0.00009 0.00001 -0.00005 0.00005 -0.00003 -0.00003 -0.00001 -0.00001 0.00004 0.00007 -0.00006 -0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00023 -0.00002 0.00001 0.00002 -0.00004 -0.00001 0.00000 -0.00005 -0.00003 -0.00002 -0.00005 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00002 -0.00009 0.00003 0.00003 0.00005 -0.00007 -0.00005 -0.00002 0.00007 0.00003 0.00004 0.00004 0.00004 -0.00007 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00014 -0.00005 0.00002 -0.00010 -0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00006 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00037 0.00040 0.00041 -0.00054 -0.00060 -0.00016 -0.00016 -0.00017 -0.00020 -0.00020 -0.00021 -0.00013 -0.00006 -0.00008 -0.00001 0.00020 0.00021 0.00020 0.00016 0.00016 0.00016 0.00011 0.00017 0.00014 0.00010 0.00016 0.00013 0.00000 0.00006 0.00003 0.00003 -0.00004 0.00002 -0.00005 0.00011 0.00004 0.00040 0.00048 0.00048 0.00033 0.00041 0.00042 0.00044 0.00052 0.00053 0.00048 0.00041 0.00055 0.00049 0.00045 0.00039 0.00012 0.00013 0.00012 0.00004 0.00005 0.00004 0.00005 0.00006 0.00005 -0.00016 -0.00017 -0.00015 -0.00008 -0.00009 -0.00007 -0.00009 -0.00010 -0.00008 -0.00112 -0.00101 -0.00117 -0.00106 -0.00123 -0.00112 0.00002 0.00010 -0.00008 -0.00001 -0.00006 0.00009 0.00004 0.00020 0.00008 -0.00001 0.00000 -0.00008 0.00000 -0.00001 -0.00016 -0.00016 -0.00004 -0.00003 0.00005 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00020 0.00004 0.00001 -0.00007 0.00010 -0.00001 -0.00001 -0.00003 -0.00007 -0.00002 -0.00006 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00015 -0.00009 0.00006 0.00004 -0.00007 0.00002 -0.00010 0.00001 0.00004 0.00010 -0.00011 -0.00022 0.00002 0.00013 0.00000 0.00020 0.00002 0.00006 0.00005 -0.00007 -0.00005 -0.00001 -0.00001 -0.00007 0.00007 0.00014 -0.00007 0.00003 -0.00003 -0.00004 -0.00005 -0.00003 -0.00015 0.00019 -0.00002 0.00000 0.00004 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00002 -0.00003 -0.00002 0.00001 -0.00002 0.00007 0.00001 -0.00006 -0.00010 0.00012 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00011 -0.00012 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00113 0.00110 0.00116 -0.00178 -0.00181 -0.00065 -0.00057 -0.00070 -0.00074 -0.00066 -0.00079 0.00019 -0.00012 0.00029 -0.00003 -0.00019 -0.00027 -0.00020 -0.00027 -0.00035 -0.00027 -0.00021 -0.00024 -0.00019 -0.00018 -0.00021 -0.00017 -0.00034 -0.00037 -0.00032 -0.00038 -0.00007 -0.00046 -0.00015 -0.00033 -0.00003 0.00138 0.00138 0.00146 0.00110 0.00110 0.00118 0.00142 0.00142 0.00150 0.00152 0.00150 0.00174 0.00171 0.00154 0.00152 0.00030 0.00030 0.00033 0.00025 0.00026 0.00029 0.00034 0.00034 0.00037 -0.00026 -0.00030 -0.00028 -0.00025 -0.00028 -0.00026 -0.00035 -0.00039 -0.00036 -0.00225 -0.00221 -0.00228 -0.00224 -0.00237 -0.00233 0.00004 0.00007 0.00000 0.00003 -0.00001 0.00011 0.00003 0.00015 -0.00001 0.00000 -0.00005 -0.00003 -0.00004 -0.00004 -0.00016 -0.00017 0.00000 0.00004 -0.00001 0.00002 0.00002 -0.00002 0.00002 -0.00001 2.84074 2.62630 2.39671 2.35588 2.80119 2.61634 2.78501 2.91586 2.91501 2.09925 2.98240 2.90393 2.08582 2.92063 2.92159 2.09298 2.88449 2.08982 2.09546 2.08683 2.08738 2.09193 2.08666 2.08759 2.08635 2.09114 2.08822 2.08039 2.68101 2.68388 2.67059 2.07425 2.67038 2.07107 2.67121 2.07086 2.67203 2.07082 2.07051 2.09553 2.12824 2.04621 2.09782 1.86499 1.96300 1.85877 1.97781 1.90401 1.89106 1.95530 1.93641 1.87362 1.95031 1.88750 1.85553 1.92568 1.95347 1.83087 1.95055 1.90977 1.88894 2.15536 2.11836 2.00930 2.01076 1.86635 1.90646 1.90436 1.91538 1.85359 2.08954 2.03475 2.15883 1.93392 1.92345 1.94896 1.88745 1.88744 1.88060 1.93440 1.91708 1.94233 1.88722 1.90123 1.87992 1.93704 1.92614 1.88517 1.89863 1.90298 1.91370 2.08385 2.12722 2.07197 2.11021 2.08635 2.08663 2.10061 2.09595 2.08662 2.09486 2.09183 2.09649 2.10374 2.08553 2.09391 2.08497 2.09857 2.09965 -2.85307 -0.67217 1.39682 -3.05642 0.07382 1.45992 -0.73309 -2.75363 -1.52363 2.56654 0.54600 -2.98047 0.14111 -0.00149 3.12009 0.97541 -1.13078 3.06059 -2.01103 2.16596 0.07414 -1.14672 1.03707 3.08140 2.96460 -1.13480 0.90953 0.85632 3.04010 -1.19876 -2.60411 0.55703 -0.48644 2.67470 1.62915 -1.49289 2.42124 0.30172 -1.69718 -1.67657 2.48710 0.48820 0.35984 -1.75968 2.52460 0.60628 -2.54715 -1.58952 1.54023 2.63800 -0.51544 1.09059 -3.10420 -1.01468 -1.09485 0.99355 3.08307 3.09642 -1.09837 0.99116 -1.09301 3.10586 1.02561 1.07696 -1.00736 -3.08760 -3.10211 1.09675 -0.98349 -2.34850 0.81187 -0.24970 2.91068 1.77462 -1.34819 -3.11958 0.02101 0.00383 -3.13877 3.12249 -0.02088 -0.00044 3.13937 -0.00354 3.14099 3.13905 0.00040 -0.00325 -3.14126 3.14012 0.00211 -0.00018 -3.14046 3.13846 -0.00182 0.00356 -3.13935 3.14155 -0.00136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000009 0.008214 0.001912 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.877309e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 5 10 8 10 6 8 13 7 8 20 9 10 21 11 12 22 14 23 24 25 26 27 28 29 30 31 32 33 15 16 17 34 18 35 19 36 19 37 38 1.5032 1.3898 1.2683 1.2467 1.4823 1.3845 1.4738 1.543 1.5426 1.1109 1.5783 1.5367 1.1038 1.5455 1.546 1.1076 1.5264 1.1059 1.1089 1.1043 1.1046 1.107 1.1042 1.1047 1.104 1.1066 1.105 1.1009 1.4187 1.4203 1.4132 1.0976 1.4131 1.096 1.4135 1.0959 1.414 1.0958 1.0957 -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 5 6 6 8 1 1 1 7 7 8 4 4 4 9 9 10 5 5 5 11 11 12 2 2 4 6 6 6 14 14 23 1 1 3 7 7 7 25 25 26 7 7 7 28 28 29 4 4 4 31 31 32 9 9 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 8 13 13 7 8 20 8 20 20 9 10 21 10 21 21 11 12 22 12 22 22 4 5 5 14 23 24 23 24 24 3 6 6 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 15 16 16 17 34 34 18 35 35 19 36 36 19 37 37 18 38 38 120.0565 121.9445 117.2355 120.1939 106.8602 112.4705 106.5054 113.3195 109.0895 108.3441 112.0364 110.961 107.3496 111.7371 108.1456 106.3027 110.3323 111.922 104.8981 111.7623 109.4244 108.2289 123.4931 121.3767 115.1204 115.1998 106.9379 109.2302 109.1137 109.7455 106.2058 119.7238 116.5915 123.6813 110.8066 110.2053 111.6648 108.1424 108.1445 107.7502 110.8333 109.8408 111.2859 108.1279 108.9338 107.7132 110.9854 110.3587 108.0136 108.7797 109.0323 109.6499 119.4015 121.8737 118.7163 120.9054 119.539 119.5555 120.3561 120.0825 119.5614 120.0261 119.8535 120.1202 120.5345 119.4929 119.9723 119.461 120.2385 120.3005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 5 5 8 8 8 13 13 13 6 6 13 13 6 6 6 8 8 8 1 1 1 8 8 8 20 20 20 1 1 7 7 20 20 4 4 4 10 10 10 21 21 21 4 4 9 9 21 21 5 5 5 12 12 12 22 22 22 5 5 5 11 11 11 22 22 22 6 6 23 23 24 24 9 9 16 16 9 9 15 15 14 14 34 34 14 14 35 35 15 15 36 36 16 16 37 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 10 10 6 6 6 6 6 6 8 8 8 8 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 8 20 3 6 9 10 21 9 10 21 2 5 2 5 31 32 33 31 32 33 11 12 22 11 12 22 11 12 22 2 4 2 4 2 4 14 23 24 14 23 24 14 23 24 1 3 1 3 1 3 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 15 16 15 16 15 16 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 -163.5332 -38.5753 79.9651 -175.0179 4.3333 83.6848 -41.9705 -157.7312 -87.2549 147.0898 31.3291 -170.7793 8.0922 -0.1019 178.7696 55.8977 -64.7734 175.3699 -115.2086 124.1203 4.2635 -65.6902 59.4331 176.562 169.8698 -65.007 52.1219 49.0828 174.2061 -68.665 -149.1824 31.9199 -27.8446 153.2578 93.3627 -85.5349 138.6479 17.2081 -97.3249 -96.123 142.4372 27.9042 20.536 -100.9037 144.5632 34.6501 -146.0269 -91.1723 88.1507 151.0576 -29.6195 62.469 -177.8746 -58.1556 -62.7451 56.9113 176.6303 177.3922 -62.9514 56.7676 -62.6098 177.9695 58.7792 61.7195 -57.7012 -176.8915 -177.7178 62.8615 -56.3288 -134.4302 46.6438 -14.1762 166.8979 101.814 -77.1119 -178.7405 1.2001 0.2195 -179.8399 178.9063 -1.2031 -0.0267 179.8638 -0.2023 179.9653 179.8571 0.0246 -0.1841 -179.9787 179.9248 0.1302 -0.0105 -179.9374 179.8215 -0.1054 0.2025 -179.8707 179.9961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13234 0.85927 0.95005 0.88424 1.08898 1.19252 1.16342 0.24230 0.37662 0.31475 1.13242 0.85925 0.96900 0.84228 1.15742 1.17808 1.08002 0.32588 0.30485 0.37669 1.13245 0.85919 0.97459 0.83524 1.20469 1.16344 1.04251 0.38287 0.28884 0.30240 1.15920 0.83105 0.81633 0.71830 0.98223 0.95030 1.14272 0.10433 0.11725 0.35215 1.17443 0.81388 0.74621 0.60598 0.89504 0.80959 0.85734 0.07326 0.04363 0.11078 1.17435 0.81402 0.73383 0.61201 0.85390 0.82143 0.92725 0.06103 0.04183 0.15519 1.17432 0.81413 0.72569 0.56649 0.82911 0.89738 0.89144 0.05905 0.05172 0.05782 1.17445 0.81405 0.78750 0.22413 0.83565 0.91221 0.77566 0.06155 0.09104 0.14925 1.17424 0.81406 0.72158 0.70285 0.88185 0.94000 0.86628 0.07863 0.29447 0.12643 1.17453 0.81384 0.80453 0.21937 0.79643 0.90655 0.77970 0.08984 0.12660 0.10556 1.17421 0.81429 0.72449 0.69719 0.93029 0.88140 0.91506 0.23467 0.15620 0.20861 1.17420 0.81432 0.72370 0.69527 0.92322 0.93626 0.87027 0.21750 0.24023 0.14078 1.17424 0.81437 0.73215 0.71042 0.96595 0.78701 0.93731 0.21377 0.10375 0.19862 1.17436 0.81394 0.75527 0.37032 0.89614 0.89051 0.81504 -0.15051 -0.16110 0.08338 1.17437 0.81402 0.75243 0.53992 0.92369 0.89216 0.81382 0.09651 0.21900 0.24341 1.17434 0.81398 0.75147 0.55678 0.93950 0.89101 0.80554 0.09167 0.16646 0.18603 1.17439 0.81411 0.75642 0.50531 0.92812 0.89080 0.80207 0.06064 0.11030 0.17847 1.17439 0.81409 0.75593 0.51913 0.92364 0.89390 0.80289 -0.00550 0.14986 0.21915 1.17439 0.81414 0.75556 0.52201 0.94143 0.87750 0.80231 0.14230 0.04076 0.17480 0.51108 0.24235 0.49966 0.22797 0.50524 0.25963 0.50935 0.24897 0.50993 0.24659 0.51017 0.24568 0.51412 0.26260 0.51642 0.27393 0.50990 0.24720 0.51406 0.26816 0.51421 0.24726 0.51277 0.25589 0.51115 0.24867 0.49970 0.21989 0.52087 0.24343 0.51264 0.20829 0.51942 0.24992 0.51863 0.24691 0.51921 0.24615 2.0437 1.9576 -1.2424 3.0907 -111.3474 -117.0141 -113.7615 8.4643 0.4302 5.3696 2.6936 -2.9731 0.2795 8.4643 0.4302 5.3696 86.4808 28.7555 2.7806 37.7686 -30.3057 13.1043 -0.3589 11.4716 2.0107 -23.1870 -5915.9322 -1372.0136 -545.1808 -32.4609 -19.1188 -169.2920 41.2821 -43.5224 33.9966 -1316.1486 -1189.9014 -324.9181 -35.8404 -38.1148 -56.5626 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 0 242.16539999999986 AuxInfo=1/0/N:11,12,13,19,17,18,15,16,9,7,14,6,5,8,10,4,2,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,17.1,18.1/rA:38OO1O1NCCCC3CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s5;s2s4s5;s6;s1s3s6;s7;s7;s4;s9;s14;s14;s15;s16;s17s18;s5;s6;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.660528 0.000000 2.281200 5.384435 0.000000 2.803787 2.337388 3.603129 0.000000 1.503150 2.454669 3.645986 2.471799 0.000000 2.490953 3.681887 2.457786 1.482275 2.833237 0.000000 2.446588 2.895542 4.714462 3.777003 1.543021 4.309681 0.000000 2.532102 1.268277 4.150864 1.384510 1.542592 2.507122 2.577787 0.000000 3.360645 4.390171 3.322364 2.538405 3.455601 1.578255 4.991325 3.319858 0.000000 1.389758 4.178974 1.246716 2.487631 2.506685 1.536707 3.746958 2.928363 2.578522 0.000000 2.963692 4.360971 5.068209 4.992654 2.535118 5.181527 1.545527 3.922836 5.623015 4.329538 0.000000 2.926110 3.309255 4.891247 4.158982 2.559772 4.786857 1.546040 3.131229 5.838131 4.098494 2.559434 0.000000 4.246509 2.833847 4.731611 1.473767 3.855176 2.523613 5.017610 2.478155 3.351140 3.776060 6.348703 5.230127 0.000000 4.554748 5.836309 3.770567 3.794300 4.913294 2.621491 6.441181 4.776588 1.526401 3.491478 6.967165 7.214104 4.288727 0.000000 5.839232 6.574887 5.186901 4.699074 5.980720 3.797176 7.508411 5.676611 2.543411 4.852891 8.065192 8.370308 4.879517 1.418727 0.000000 4.767200 6.723397 3.315259 4.537326 5.511339 3.133978 6.973558 5.558416 2.576141 3.532049 7.373275 7.581217 5.110007 1.420252 2.442573 0.000000 7.016094 7.949364 6.026429 5.981133 7.304199 4.981417 8.833603 7.031312 3.851983 5.923120 9.327024 9.650485 6.064584 2.463655 1.413224 2.827181 0.000000 6.150377 8.069811 4.513805 5.851035 6.922986 4.492075 8.382113 6.933296 3.869587 4.896518 8.734783 8.972726 6.247041 2.458148 2.816165 1.413100 2.442035 0.000000 7.152523 8.616438 5.752505 6.474884 7.714652 5.267857 9.223561 7.579663 4.375218 5.945495 9.628873 9.922507 6.667998 2.849254 2.448374 2.454895 1.413542 1.413986 0.000000 2.107688 2.988947 4.007290 2.937292 1.110888 3.068210 2.176276 2.166174 3.144583 2.908475 2.679433 3.510423 4.281080 4.596007 5.543886 5.327660 6.879795 6.705059 7.384272 0.000000 3.326443 4.423432 2.594009 2.095529 3.847513 1.103778 5.255743 3.354533 2.189583 2.128866 6.163632 5.518828 2.578409 2.628542 3.746180 2.860591 4.732077 4.061602 4.865147 4.167087 0.000000 3.378370 2.544401 5.640907 4.049844 2.118101 4.837415 1.107554 2.690047 5.381565 4.568993 2.180336 2.165225 5.105252 6.891533 7.813370 7.600669 9.189813 9.008077 9.726943 2.496183 5.807448 0.000000 3.976059 4.023089 4.314990 2.502961 3.655075 2.175044 5.143810 3.194251 1.105877 3.413133 5.916633 6.066148 3.007753 2.158315 2.607188 3.458755 4.015896 4.610660 4.839435 3.267930 2.770468 5.308417 0.000000 3.060484 4.562861 3.341219 3.098216 3.142672 2.207551 4.586294 3.472633 1.108862 2.608713 4.949000 5.624516 4.173670 2.168667 3.145186 3.001682 4.390988 4.286671 4.855692 2.567218 3.035991 5.014516 1.771160 0.000000 2.636644 4.960637 4.434705 5.138119 2.810458 5.054643 2.195596 4.292426 5.561419 3.934021 1.104301 2.841625 6.562719 6.768870 7.971958 6.966475 9.147345 8.284967 9.289921 3.023849 5.954148 3.103072 6.052141 4.867319 0.000000 3.956716 4.972686 6.033212 5.905900 3.497569 6.209879 2.188164 4.745285 6.707347 5.341666 1.104597 2.786089 7.196003 8.066876 9.156390 8.464486 10.427204 9.824541 10.731993 3.705361 7.168133 2.539597 6.956624 6.045522 1.788648 0.000000 3.381394 4.623124 5.407222 5.218391 2.789797 5.326423 2.208469 4.178025 5.450990 4.627048 1.106997 3.529476 6.574569 6.768963 7.753111 7.280259 9.011302 8.607311 9.396207 2.468990 6.378808 2.523048 5.672973 4.639520 1.790616 1.786380 0.000000 2.601992 4.032479 4.232699 4.307510 2.842402 4.644588 2.196324 3.560516 5.801506 3.678644 2.833845 1.104217 5.449883 7.047392 8.307814 7.208787 9.505280 8.559405 9.620808 3.817518 5.266884 3.092492 6.218151 5.592615 2.669924 3.157140 3.862183 0.000000 3.931736 4.072894 5.891444 5.217264 3.512440 5.884450 2.184029 4.109760 6.886686 5.159541 2.786786 1.104708 6.227424 8.280301 9.423892 8.648032 10.716010 10.038850 10.996751 4.339829 6.622951 2.516047 7.079857 6.607940 3.175377 2.556856 3.794298 1.788507 0.000000 3.316434 2.740010 5.113117 3.753890 2.818833 4.642026 2.201916 2.798957 5.816906 4.242952 3.523789 1.104044 4.578484 7.190145 8.280390 7.629406 9.568941 9.009111 9.897835 3.852885 5.262733 2.494818 5.928743 5.802052 3.862224 3.792473 4.381821 1.797039 1.783663 0.000000 4.868313 3.547805 5.162697 2.136504 4.461144 2.787838 5.748308 3.184181 3.106691 4.256408 6.983033 6.158217 1.106591 3.818672 4.120642 4.811209 5.273825 5.824597 6.029660 4.642591 2.767286 5.782736 2.540380 4.043845 7.205532 7.887704 7.056576 6.386577 7.163006 5.580058 0.000000 4.593782 3.632776 4.686708 2.127502 4.496352 2.842641 5.603167 3.228276 3.917700 3.947335 6.934850 5.557573 1.105045 4.615674 5.272872 5.183925 6.304540 6.225369 6.729814 5.062373 2.492348 5.818510 3.792609 4.813661 7.025754 7.762730 7.280825 5.617705 6.559719 4.843806 1.798055 0.000000 4.727611 2.337642 5.578471 2.094614 4.048257 3.434602 4.959537 2.516358 4.209379 4.537439 6.401040 5.109008 1.100889 5.271322 5.781766 6.166135 7.005059 7.321464 7.697245 4.522033 3.632731 4.838629 3.711598 4.904932 6.771920 7.134407 6.651983 5.520410 5.996355 4.325288 1.797507 1.803123 0.000000 6.083577 6.249514 5.813622 4.656704 5.949713 4.063098 7.439989 5.513965 2.735145 5.266460 8.066165 8.389536 4.712347 2.180168 1.097649 3.438613 2.175401 3.913800 3.439875 5.436625 4.171256 7.589795 2.341857 3.304960 8.122071 9.127456 7.685064 8.471079 9.410257 8.248672 3.832748 5.278047 5.467908 0.000000 4.104417 6.534348 2.346443 4.371045 5.088906 2.894974 6.456703 5.305033 2.797430 2.841599 6.794765 6.935844 5.136743 2.186021 3.440436 1.095967 3.923089 2.173965 3.443065 5.046672 2.650418 7.204813 3.839040 3.066514 6.271699 7.857863 6.820950 6.443157 7.983689 7.052313 5.073594 5.125761 6.178566 4.350889 0.000000 7.984093 8.623651 7.100342 6.774658 8.153894 5.906145 9.676971 7.800508 4.719950 6.936100 10.191262 10.543517 6.718910 3.452710 2.177133 3.923014 1.095851 3.437717 2.180287 7.675068 5.671512 9.949625 4.689393 5.246207 10.076298 11.283165 9.816140 10.462105 11.599861 10.425992 5.818576 6.998194 7.587324 2.500158 5.018935 0.000000 6.594426 8.823108 4.696716 6.572037 7.540867 5.163082 8.935744 7.645268 4.747120 5.325855 9.211587 9.420628 7.013053 3.446800 3.911982 2.173115 3.436636 1.095833 2.179083 7.396361 4.658240 9.651410 5.580341 5.091428 8.648813 10.277240 9.149410 8.893188 10.468734 9.499651 6.691108 6.874121 8.104507 5.009623 2.493299 4.346097 0.000000 8.195643 9.696372 6.682953 7.538770 8.799880 6.332419 10.302979 8.665620 5.470844 6.969227 10.677791 10.982670 7.669042 3.944920 3.442639 3.447730 2.181401 2.182464 1.095666 8.467134 5.868187 10.819101 5.912759 5.929278 10.304430 11.779381 10.437182 10.647393 12.057330 10.957982 7.004256 7.670745 8.699126 4.345592 4.346417 2.515237 2.514248 0.000000 0.7761984 0.1946873 0.1756707 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= 223 223 223 224 224 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10312 LenP2D= 33139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.85D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 223 224 224 224 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -861.856793527401 -861.691263910141 0.165529617259 -862.121383715077 -0.430119804935 -862.196361216218 -0.074977501142 -862.294481719494 -0.098120503276 -862.301535571525 -0.007053852030 -862.301978478299 -0.000442906775 -862.302169861999 -0.000191383700 -862.302188608589 -0.000018746590 -862.302273905072 -0.000085296483 -862.302274153685 -0.000000248612 -862.302274540322 -0.000000386638 -862.302274886819 -0.000000346497 -862.302274939633 -0.000000052815 -862.302274941051 -0.000000001418 -862.302274941213 -0.000000000162 -862.302274941240 -0.000000000026 -862.302274941 17 8.589086892083e+02 -4.930114781077e+03 1.749010084961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.04061525e-01 7.70175479e-01 -4.88807342e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002419828 -0.003577046 -0.000618883 -0.051525983 0.045555640 -0.016832531 0.037576233 -0.043110383 0.040820736 0.001979831 0.003920331 0.003131396 -0.010722695 0.004103453 -0.009244864 -0.007476722 0.001567907 0.012181922 -0.002851434 0.010474921 -0.014263869 0.048025358 -0.031157872 0.015656775 0.002567144 0.003034841 -0.014809599 -0.016884041 0.030729948 -0.017717788 -0.000327079 -0.006648107 0.001009922 0.000495879 0.001916105 0.007377140 -0.007576044 0.000927243 -0.000825060 -0.005591109 0.001937908 -0.007531264 0.000014246 0.003317745 -0.001808478 -0.004661100 -0.008589825 0.003906010 0.007742715 0.007904384 -0.003110242 0.003381831 -0.007957442 0.005663224 0.010235213 -0.001321589 0.002278036 -0.005435564 0.003208935 -0.000013446 -0.009859102 -0.004340953 -0.011917905 0.005919190 -0.006090385 0.005133308 0.000477529 -0.000946836 0.005263916 -0.001785731 0.000006934 0.002468689 0.002191124 -0.001828939 0.002097466 -0.005757857 -0.000240441 0.000298885 0.002311729 0.000834035 -0.007801579 0.001835284 -0.003174702 0.001135626 -0.005681098 -0.001457820 -0.001838024 -0.000221454 0.005205818 0.001760358 0.003040067 -0.000508608 -0.001329106 0.001812903 -0.000836690 0.001604789 0.002534733 -0.006289201 -0.000654895 -0.002793890 0.004418593 -0.003365333 -0.000321557 -0.000391042 0.000288806 0.003366730 0.003189729 -0.001387673 0.001335297 -0.003322732 0.002042351 0.005049251 -0.000463857 0.000951184 0.051525983 0.012416394 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -862.317176577639 -862.317197425824 -0.000020848185 -862.317197451676 -0.000000025852 -862.317197499503 -0.000000047827 -862.317197527493 -0.000000027991 -862.317197531157 -0.000000003663 -862.317197531411 -0.000000000255 -862.317197531394 0.000000000017 -862.317197531434 -0.000000000040 -862.317197531 9 8.580643074001e+02 -4.888864493211e+03 1.728855704030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 -18.821935 -18.774134 -18.750675 -14.059186 -10.047619 -10.017333 -9.985661 -9.982726 -9.942570 -9.932657 -9.927075 -9.915484 -9.913872 -9.913519 -9.911795 -9.911148 -9.906504 -9.884706 -9.878391 -1.024467 -0.967154 -0.949939 -0.882828 -0.786851 -0.748720 -0.737495 -0.690448 -0.682201 -0.679228 -0.641450 -0.616229 -0.615239 -0.567444 -0.553491 -0.536742 -0.533021 -0.508795 -0.479844 -0.469062 -0.456880 -0.446799 -0.423764 -0.420196 -0.414063 -0.409715 -0.396967 -0.393671 -0.387620 -0.382897 -0.377047 -0.375754 -0.368923 -0.356167 -0.354000 -0.344504 -0.338453 -0.331738 -0.327079 -0.322207 -0.309151 -0.303261 -0.302621 -0.295908 -0.288494 -0.270584 -0.246787 -0.232719 -0.232143 -0.219690 -0.217986 -0.066768 -0.050272 -0.045369 -0.044191 0.031971 0.052899 0.061205 0.077922 0.080603 0.085699 0.089887 0.093217 0.107627 0.115404 0.119637 0.123850 0.127042 0.129261 0.137079 0.138169 0.148977 0.150992 0.156223 0.159658 0.167162 0.170778 0.173502 0.177005 0.180711 0.188841 0.204603 0.209558 0.210750 0.214191 0.216827 0.228667 0.238761 0.240876 0.251666 0.253367 0.257560 0.271834 0.273543 0.280521 0.284160 0.289226 0.295034 0.304994 0.311038 0.319717 0.328557 0.331454 0.337446 0.339284 0.350979 0.351899 0.362600 0.368441 0.370040 0.377649 0.385455 0.388474 0.398261 0.399467 0.409486 0.412070 0.419373 0.423487 0.433181 0.436789 0.447374 0.458145 0.467360 0.482550 0.485921 0.488095 0.501339 0.503094 0.511512 0.518594 0.533547 0.558279 0.587151 0.611294 0.620399 0.634838 0.647639 0.660382 0.668027 0.698131 0.710744 0.728453 0.742361 0.769167 0.789602 0.812277 0.828819 0.838471 0.848574 0.854711 0.872253 0.887124 0.900529 0.906355 0.919178 0.933493 0.948782 0.968748 0.985049 0.997627 1.001642 1.010268 1.024415 1.061089 1.063848 1.076679 1.086509 1.089874 1.107941 1.111566 1.138448 1.146284 1.153608 1.163350 1.169595 1.204869 1.217669 1.263298 1.282571 1.288316 1.323542 1.376627 1.393843 1.415195 1.478801 1.485414 1.695266 1.706156 1.763170 22.307521 22.385703 22.441131 22.524689 22.531886 22.543123 22.550538 22.588509 22.613701 22.631361 22.643508 22.665123 22.669380 22.686063 22.774237 31.496739 41.498130 41.548768 41.556904 29.114941 29.116690 29.117433 22.045862 15.956051 15.956632 15.957619 15.957479 15.957121 15.956168 15.955819 15.958685 15.955022 15.955829 15.956091 15.955852 15.954233 15.956743 15.956763 2.464080 2.441420 2.752981 2.099049 1.484102 1.587801 1.515058 1.562893 1.618714 1.623806 1.605428 1.535462 1.341734 1.883480 1.437557 1.463730 1.487506 1.431465 1.202141 1.173738 1.401870 1.374912 1.322312 1.330786 1.335620 1.307870 1.465348 1.412429 1.737899 1.361677 1.562521 1.346854 1.332518 1.712709 1.400589 1.402281 1.440401 1.098103 1.426330 1.310917 1.441577 1.540197 1.415753 1.314041 1.352176 2.285725 2.233495 1.492692 1.228169 1.874473 2.316732 2.290123 2.085935 1.398927 1.484309 2.229143 1.649153 1.589683 1.234918 1.359688 1.317756 1.357714 1.578953 1.196375 1.543031 1.126832 1.216370 1.294221 1.216309 1.175273 1.418168 1.266748 1.388471 1.136053 1.239834 1.309544 1.196026 1.455719 1.344512 1.519976 1.379268 1.596074 1.101611 1.255197 1.313067 1.370451 1.924389 1.379088 1.319927 1.311782 1.769074 1.844692 1.327771 1.565961 1.555798 1.559690 1.611689 1.752839 1.592257 1.726465 1.380467 1.650687 1.974870 2.004354 1.483689 2.009683 1.536182 1.623156 1.712395 2.294089 1.851859 1.772031 1.825562 2.044469 2.007266 1.987661 1.663315 2.246847 2.064116 1.837237 2.306954 2.086972 2.026851 2.148334 1.951608 2.396946 2.174971 2.621910 2.200153 2.347420 2.043593 1.871575 2.026756 2.091852 2.560584 2.716577 2.038041 2.112128 2.364685 2.223397 2.358616 2.458440 2.727548 2.510960 2.536004 2.610364 2.763991 2.697279 2.745933 2.896838 2.577152 2.789150 2.927656 2.687535 2.935892 2.952624 2.824580 2.864208 2.895509 3.050203 2.900568 2.953888 2.869219 2.924831 2.756736 2.796624 2.877234 2.738978 2.720347 2.731574 2.842731 2.738952 2.719684 2.656339 2.774457 2.664409 2.611537 2.889585 2.805141 2.824945 2.876163 2.918165 2.851639 3.199641 3.144632 3.219658 3.474581 5.129426 5.047150 5.341970 57.410566 57.407735 57.404260 57.398567 57.405859 57.404702 57.406071 57.398964 57.397740 57.397807 57.397831 57.377523 57.387897 57.391460 57.381127 80.072097 105.848005 105.840198 105.843063 8.580643074001D+02 PT4507S 2017-10-21T09:51:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.204495 -0.225888 -0.186214 -0.173875 -0.130149 -0.194834 -0.067161 0.174505 -0.600375 0.183060 -0.736428 -0.735749 -0.637581 0.512651 -0.469330 -0.376777 -0.220644 -0.247469 -0.245195 0.246563 0.272373 0.235122 0.241682 0.243484 0.244149 0.223278 0.209641 0.242898 0.217778 0.238530 0.231342 0.240175 0.280413 0.235699 0.279063 0.230657 0.234462 0.234639 0.00000 -10.01733 -9.98566 -9.98273 -9.94257 -9.93266 -9.92708 -9.91548 -9.91387 -9.91352 -9.91179 -9.91115 -9.90650 -9.88471 -9.87839 -1.02447 -0.96715 -0.94994 -0.88283 -0.78685 -0.74872 -0.73749 -0.69045 -0.68220 -0.67923 -0.64145 -0.61623 -0.61524 -0.56744 -0.55349 -0.53674 -0.53302 -0.50880 -0.47984 -0.46906 -0.45688 -0.44680 -0.42376 -0.42020 -0.41406 -0.40971 -0.39697 -0.39367 -0.38762 -0.38290 -0.37705 -0.37575 -0.36892 -0.35617 -0.35400 -0.34450 -0.33845 -0.33174 -0.32708 -0.32221 -0.30915 -0.30326 -0.30262 -0.29591 -0.28849 -0.27058 -0.24679 -0.23272 -0.23214 -0.21969 -0.21799 -0.06677 -0.05027 -0.04537 -0.04419 0.03197 0.05290 0.06120 0.07792 0.08060 0.08570 0.08989 0.09322 0.10763 0.11540 0.11964 0.12385 0.12704 0.12926 0.13708 0.13817 0.14898 0.15099 0.15622 0.15966 0.16716 0.17078 0.17350 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13241 0.85924 0.95275 0.89720 1.08135 1.18462 1.14759 0.25436 0.38249 0.32428 1.13252 0.85917 0.97246 0.86595 1.13175 1.16406 1.07939 0.33801 0.32583 0.39317 1.13254 0.85912 0.97823 0.85686 1.18210 1.16237 1.02856 0.38571 0.31305 0.31784 1.15920 0.83105 0.81757 0.71383 0.98272 0.95839 1.13485 0.10260 0.11753 0.34125 1.17450 0.81383 0.74770 0.61802 0.90172 0.79227 0.84399 0.07377 0.04075 0.10260 1.17435 0.81402 0.73365 0.61681 0.85142 0.81875 0.93173 0.05787 0.03599 0.15710 1.17433 0.81412 0.72518 0.57362 0.82603 0.89783 0.89215 0.05163 0.04544 0.07453 1.17451 0.81410 0.78594 0.24283 0.82766 0.89767 0.76851 0.06420 0.09175 0.15638 1.17427 0.81409 0.72227 0.70066 0.87083 0.94086 0.85894 0.08231 0.27195 0.13442 1.17461 0.81390 0.80400 0.23480 0.78658 0.89018 0.76699 0.09587 0.12312 0.11075 1.17424 0.81431 0.72345 0.70610 0.92425 0.87682 0.90704 0.22832 0.15754 0.20471 1.17423 0.81433 0.72318 0.70154 0.90791 0.93425 0.86948 0.20224 0.23993 0.14957 1.17423 0.81436 0.73334 0.71005 0.96969 0.78902 0.93502 0.20948 0.10039 0.19551 1.17441 0.81400 0.75435 0.39575 0.88571 0.85536 0.83736 -0.14482 -0.08367 0.00969 1.17440 0.81405 0.75153 0.55886 0.91903 0.85680 0.83501 0.09141 0.22370 0.23037 1.17438 0.81400 0.75061 0.57886 0.93302 0.85190 0.83248 0.08530 0.18498 0.19233 1.17442 0.81415 0.75603 0.51913 0.92173 0.85242 0.82883 0.04901 0.14201 0.16071 1.17442 0.81412 0.75580 0.52890 0.91732 0.85355 0.83104 -0.00579 0.17207 0.19410 1.17442 0.81417 0.75560 0.53350 0.93828 0.84139 0.82238 0.13990 0.09137 0.13140 0.51203 0.24071 0.50990 0.22284 0.51048 0.25200 0.51154 0.25139 0.51004 0.24714 0.50825 0.25016 0.51068 0.26906 0.51147 0.28619 0.50812 0.25860 0.51090 0.27685 0.51054 0.24951 0.51056 0.25849 0.51015 0.25052 0.50261 0.21506 0.51662 0.25515 0.51083 0.20419 0.51602 0.25620 0.51565 0.25395 0.51566 0.25325 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 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.216286 -0.262326 -0.216373 -0.159002 -0.109161 -0.191708 -0.074871 0.176465 -0.570603 0.199205 -0.716780 -0.716664 -0.631080 0.501868 -0.455167 -0.397861 -0.218431 -0.235529 -0.242399 0.247256 0.267254 0.237527 0.237072 0.242819 0.241585 0.220260 0.202346 0.233281 0.212252 0.239957 0.230958 0.239331 0.282329 0.228229 0.284979 0.227780 0.230400 0.231086 0.00000 8.21334787e-01 7.94033363e-01 -5.71621964e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0876 2.0182 -1.4529 3.2469 -111.2954 -119.8503 -112.8449 8.8579 0.6770 5.3909 3.3681 -5.1867 1.8187 8.8579 0.6770 5.3909 91.4395 29.7854 -5.6448 32.9184 -33.9573 0.1613 4.0352 15.5970 -1.8506 -26.0710 -6091.3296 -1351.0336 -635.6576 -35.2215 2.7630 -158.8177 45.5691 -8.8317 27.5279 -1384.5399 -1218.0956 -329.7298 -50.9996 -24.0894 -52.0557 0 -862.3171975 5.621E-9 2.006E-5 2.5040816,-3.8562117,1.35213,6.5856022,0.5033211,4.0080019 C01 [X(C15H19N1O3)] 0.8213348 0.7940334 -0.571622 @ 0.000061215 -0.000069814 0.000029847 0.000028130 -0.000018503 -0.000012755 -0.000028141 0.000028277 -0.000012630 0.000022563 0.000006923 -0.000003238 -0.000056567 0.000112059 -0.000086250 -0.000010243 0.000000382 0.000015311 0.000019061 0.000003006 0.000012648 -0.000052420 -0.000002033 0.000028012 -0.000002259 -0.000004049 0.000012180 0.000020638 -0.000037972 0.000024138 -0.000005276 0.000006720 -0.000003479 -0.000003206 -0.000011052 -0.000010068 0.000006493 -0.000007664 0.000002574 0.000010480 0.000007181 -0.000017664 -0.000007739 -0.000004153 0.000004355 -0.000004568 0.000005071 0.000008893 0.000003739 -0.000002840 0.000009201 -0.000005388 -0.000006232 0.000005106 0.000003278 0.000002559 -0.000002487 0.000003606 -0.000016378 0.000011667 0.000000959 0.000004024 -0.000007504 -0.000004164 -0.000000259 -0.000003508 -0.000003181 0.000004476 0.000005292 0.000006551 0.000001409 -0.000007563 0.000001716 0.000001334 -0.000005032 -0.000001427 0.000003411 -0.000005937 0.000004491 -0.000000420 -0.000006639 0.000000296 -0.000002640 -0.000002465 -0.000002151 0.000001415 -0.000005203 -0.000003386 -0.000000754 0.000001416 -0.000003724 -0.000000061 0.000000890 -0.000006374 -0.000001842 0.000001829 -0.000002676 0.000000971 0.000006755 0.000001580 0.000002836 0.000003389 0.000005525 -0.000007906 -0.000003275 0.000001557 0.000002232 0.000003490 0.000000279 -0.000000198 0.000003524 0.000000733 0.000000484 0.000005180 242.16539999999986 AuxInfo=1/0/N:11,12,13,19,17,18,15,16,9,7,14,6,5,8,10,4,2,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,17.1,18.1/rA:38OO1O1NCCCC3CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s5;s2s4s5;s6;s1s3s6;s7;s7;s4;s9;s14;s14;s15;s16;s17s18;s5;s6;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000194215 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:11,12,13,19,17,18,15,16,9,7,14,6,5,8,10,4,2,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,17.1,18.1/rA:38OO1O1NCCCC3CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s5;s2s4s5;s6;s1s3s6;s7;s7;s4;s9;s14;s14;s15;s16;s17s18;s5;s6;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19139.inp" -scrdir="/scratch/" chk=000194215-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 000194215 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000360 0.000072 0.099007 0.028011 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.052869e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1439.6272758492 228 532 228 70 70 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 38 38 38 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 0 242.16539999999986 AuxInfo=1/0/N:11,12,13,19,17,18,15,16,9,7,14,6,5,8,10,4,2,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,17.1,18.1/rA:38OO1O1NCCCC3CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s5;s2s4s5;s6;s1s3s6;s7;s7;s4;s9;s14;s14;s15;s16;s17s18;s5;s6;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.660528 0.000000 2.281200 5.384435 0.000000 2.803787 2.337389 3.603129 0.000000 1.503151 2.454668 3.645986 2.471799 0.000000 2.490953 3.681888 2.457786 1.482275 2.833236 0.000000 2.446589 2.895542 4.714462 3.777004 1.543021 4.309681 0.000000 2.532102 1.268278 4.150864 1.384510 1.542591 2.507122 2.577787 0.000000 3.360645 4.390172 3.322364 2.538405 3.455601 1.578255 4.991325 3.319858 0.000000 1.389759 4.178975 1.246716 2.487631 2.506685 1.536707 3.746958 2.928363 2.578522 0.000000 2.963692 4.360971 5.068210 4.992654 2.535118 5.181527 1.545527 3.922836 5.623015 4.329538 0.000000 2.926110 3.309255 4.891247 4.158982 2.559772 4.786856 1.546040 3.131229 5.838131 4.098495 2.559434 0.000000 4.246510 2.833848 4.731611 1.473767 3.855176 2.523613 5.017611 2.478156 3.351141 3.776061 6.348704 5.230128 0.000000 4.554747 5.836309 3.770567 3.794300 4.913293 2.621491 6.441181 4.776588 1.526401 3.491477 6.967165 7.214104 4.288728 0.000000 5.839232 6.574887 5.186901 4.699074 5.980719 3.797176 7.508411 5.676610 2.543410 4.852891 8.065191 8.370308 4.879517 1.418727 0.000000 4.767200 6.723398 3.315259 4.537326 5.511339 3.133978 6.973559 5.558416 2.576141 3.532048 7.373276 7.581217 5.110008 1.420253 2.442573 0.000000 7.016094 7.949364 6.026429 5.981133 7.304198 4.981417 8.833603 7.031311 3.851983 5.923119 9.327024 9.650485 6.064584 2.463655 1.413224 2.827181 0.000000 6.150376 8.069811 4.513805 5.851034 6.922986 4.492075 8.382112 6.933295 3.869586 4.896518 8.734783 8.972725 6.247040 2.458148 2.816164 1.413100 2.442035 0.000000 7.152524 8.616438 5.752506 6.474884 7.714652 5.267858 9.223562 7.579663 4.375218 5.945495 9.628874 9.922507 6.667998 2.849255 2.448374 2.454895 1.413543 1.413986 0.000000 2.107688 2.988946 4.007290 2.937292 1.110887 3.068209 2.176276 2.166173 3.144584 2.908476 2.679433 3.510423 4.281081 4.596006 5.543886 5.327661 6.879795 6.705059 7.384272 0.000000 3.326444 4.423433 2.594009 2.095529 3.847513 1.103779 5.255743 3.354533 2.189582 2.128867 6.163633 5.518828 2.578409 2.628542 3.746180 2.860591 4.732076 4.061601 4.865147 4.167087 0.000000 3.378370 2.544401 5.640907 4.049844 2.118101 4.837415 1.107554 2.690047 5.381565 4.568994 2.180335 2.165225 5.105253 6.891532 7.813370 7.600669 9.189813 9.008076 9.726943 2.496183 5.807448 0.000000 3.976059 4.023089 4.314990 2.502962 3.655074 2.175044 5.143810 3.194251 1.105877 3.413133 5.916633 6.066147 3.007754 2.158315 2.607188 3.458755 4.015896 4.610660 4.839435 3.267930 2.770468 5.308416 0.000000 3.060485 4.562862 3.341220 3.098217 3.142672 2.207552 4.586294 3.472633 1.108862 2.608713 4.949000 5.624516 4.173670 2.168667 3.145186 3.001682 4.390988 4.286671 4.855692 2.567218 3.035992 5.014516 1.771160 0.000000 2.636644 4.960636 4.434705 5.138119 2.810458 5.054642 2.195596 4.292426 5.561418 3.934021 1.104301 2.841625 6.562719 6.768870 7.971958 6.966475 9.147344 8.284967 9.289921 3.023849 5.954148 3.103072 6.052140 4.867319 0.000000 3.956716 4.972686 6.033212 5.905900 3.497570 6.209879 2.188164 4.745285 6.707347 5.341667 1.104597 2.786089 7.196003 8.066876 9.156390 8.464487 10.427204 9.824541 10.731993 3.705361 7.168134 2.539596 6.956623 6.045523 1.788649 0.000000 3.381394 4.623123 5.407222 5.218391 2.789797 5.326423 2.208470 4.178024 5.450991 4.627048 1.106998 3.529475 6.574569 6.768963 7.753112 7.280259 9.011302 8.607310 9.396208 2.468991 6.378809 2.523048 5.672973 4.639520 1.790616 1.786380 0.000000 2.601992 4.032479 4.232699 4.307511 2.842403 4.644588 2.196324 3.560517 5.801506 3.678645 2.833845 1.104217 5.449883 7.047392 8.307814 7.208788 9.505280 8.559405 9.620809 3.817518 5.266885 3.092493 6.218151 5.592615 2.669924 3.157139 3.862183 0.000000 3.931735 4.072893 5.891444 5.217263 3.512440 5.884450 2.184029 4.109760 6.886685 5.159541 2.786785 1.104708 6.227424 8.280300 9.423891 8.648032 10.716009 10.038849 10.996751 4.339829 6.622951 2.516047 7.079856 6.607940 3.175377 2.556855 3.794297 1.788506 0.000000 3.316434 2.740010 5.113117 3.753890 2.818833 4.642026 2.201916 2.798957 5.816906 4.242952 3.523789 1.104044 4.578484 7.190145 8.280389 7.629406 9.568941 9.009110 9.897835 3.852885 5.262734 2.494818 5.928743 5.802053 3.862224 3.792472 4.381820 1.797039 1.783663 0.000000 4.868313 3.547806 5.162697 2.136504 4.461144 2.787839 5.748308 3.184181 3.106692 4.256409 6.983033 6.158217 1.106591 3.818672 4.120642 4.811209 5.273825 5.824597 6.029660 4.642590 2.767286 5.782736 2.540381 4.043845 7.205532 7.887704 7.056576 6.386578 7.163006 5.580058 0.000000 4.593782 3.632776 4.686708 2.127502 4.496352 2.842641 5.603168 3.228276 3.917700 3.947336 6.934850 5.557573 1.105045 4.615674 5.272871 5.183925 6.304539 6.225369 6.729814 5.062373 2.492347 5.818511 3.792609 4.813661 7.025754 7.762730 7.280825 5.617706 6.559719 4.843806 1.798055 0.000000 4.727612 2.337642 5.578471 2.094614 4.048256 3.434603 4.959538 2.516358 4.209379 4.537439 6.401040 5.109008 1.100889 5.271323 5.781766 6.166135 7.005059 7.321464 7.697246 4.522033 3.632732 4.838629 3.711599 4.904932 6.771920 7.134407 6.651983 5.520411 5.996355 4.325288 1.797508 1.803124 0.000000 6.083577 6.249514 5.813622 4.656705 5.949713 4.063098 7.439989 5.513965 2.735145 5.266461 8.066165 8.389536 4.712348 2.180169 1.097650 3.438613 2.175401 3.913800 3.439875 5.436626 4.171256 7.589794 2.341858 3.304960 8.122071 9.127457 7.685065 8.471080 9.410257 8.248672 3.832748 5.278047 5.467909 0.000000 4.104416 6.534348 2.346443 4.371044 5.088905 2.894973 6.456703 5.305032 2.797429 2.841598 6.794765 6.935844 5.136742 2.186021 3.440436 1.095967 3.923089 2.173965 3.443065 5.046672 2.650418 7.204812 3.839040 3.066514 6.271699 7.857863 6.820950 6.443157 7.983688 7.052313 5.073594 5.125761 6.178566 4.350889 0.000000 7.984093 8.623651 7.100342 6.774658 8.153894 5.906145 9.676971 7.800508 4.719950 6.936100 10.191263 10.543517 6.718910 3.452710 2.177134 3.923014 1.095851 3.437717 2.180286 7.675068 5.671512 9.949625 4.689393 5.246206 10.076298 11.283166 9.816140 10.462105 11.599860 10.425992 5.818576 6.998194 7.587324 2.500159 5.018935 0.000000 6.594426 8.823108 4.696716 6.572037 7.540867 5.163082 8.935744 7.645268 4.747120 5.325854 9.211586 9.420628 7.013053 3.446800 3.911982 2.173114 3.436637 1.095833 2.179083 7.396361 4.658239 9.651409 5.580341 5.091428 8.648812 10.277240 9.149410 8.893188 10.468733 9.499651 6.691108 6.874120 8.104507 5.009624 2.493299 4.346097 0.000000 8.195643 9.696372 6.682953 7.538770 8.799880 6.332418 10.302979 8.665619 5.470843 6.969226 10.677791 10.982669 7.669042 3.944919 3.442639 3.447730 2.181401 2.182464 1.095666 8.467134 5.868186 10.819100 5.912759 5.929278 10.304429 11.779381 10.437182 10.647393 12.057329 10.957981 7.004256 7.670744 8.699126 4.345592 4.346417 2.515236 2.514248 0.000000 C15H19NO3 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 0 242.16539999999986 AuxInfo=1/0/N:11,12,13,19,17,18,15,16,9,7,14,6,5,8,10,4,2,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,17.1,18.1/rA:38OO1O1NCCCC3CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s5;s2s4s5;s6;s1s3s6;s7;s7;s4;s9;s14;s14;s15;s16;s17s18;s5;s6;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7761984 0.1946873 0.1756707 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= 11628 NPrTT= 59109 LenC2= 10312 LenP2D= 33139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.85D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -861.878095502127 -861.602366087629 0.275729414498 -862.114071649462 -0.511705561833 -862.222501741857 -0.108430092395 -862.306303012664 -0.083801270808 -862.315765526461 -0.009462513796 -862.316791258090 -0.001025731629 -862.317114978325 -0.000323720235 -862.317136114513 -0.000021136188 -862.317180371393 -0.000044256881 -862.317178849211 0.000001522182 -862.317181174134 -0.000002324923 -862.317181128347 0.000000045788 -862.317181307082 -0.000000178736 -862.317181310138 -0.000000003056 -862.317181310373 -0.000000000235 -862.317181310466 -0.000000000092 -862.317181310488 -0.000000000022 -862.317181310 18 8.580643096708e+02 -4.888863972795e+03 1.728855205964e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 939524096 MDV= 598571732 LenX= 598571732 LenY= 598519307 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790252. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 3.38D+02 6.60D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.22D+02 1.94D+00. 114 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 3.59D-01 7.46D-02. 114 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.13D-04 7.12D-04. 71 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.62D-08 1.43D-05. 5 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.23D-12 8.95D-08. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 5.47D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 534 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.195 5.438 154.569 11.419 17.641 129.091 378.156 31.301 289.837 36.744 69.907 236.070 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3081.400S 2017-10-21T10:04:50.000+02:00 -18.82196 -18.77414 -18.75067 -14.05919 -10.04762 -10.01734 -9.98567 -9.98272 -9.94257 -9.93266 -9.92708 -9.91549 -9.91388 -9.91353 -9.91180 -9.91115 -9.90651 -9.88471 -9.87839 -1.02448 -0.96715 -0.94995 -0.88283 -0.78685 -0.74872 -0.73750 -0.69045 -0.68221 -0.67923 -0.64145 -0.61623 -0.61524 -0.56745 -0.55350 -0.53674 -0.53303 -0.50880 -0.47985 -0.46907 -0.45688 -0.44680 -0.42377 -0.42020 -0.41407 -0.40972 -0.39697 -0.39367 -0.38762 -0.38290 -0.37705 -0.37576 -0.36893 -0.35617 -0.35400 -0.34451 -0.33846 -0.33174 -0.32709 -0.32222 -0.30915 -0.30326 -0.30262 -0.29591 -0.28850 -0.27060 -0.24679 -0.23272 -0.23214 -0.21969 -0.21799 -0.06678 -0.05028 -0.04537 -0.04420 0.03198 0.05289 0.06122 0.07791 0.08059 0.08569 0.08989 0.09321 0.10762 0.11539 0.11963 0.12384 0.12703 0.12925 0.13707 0.13817 0.14895 0.15098 0.15617 0.15965 0.16716 0.17078 0.17350 0.17700 0.18070 0.18883 0.20459 0.20953 0.21074 0.21418 0.21681 0.22867 0.23874 0.24086 0.25164 0.25335 0.25753 0.27182 0.27349 0.28046 0.28415 0.28921 0.29502 0.30498 0.31104 0.31971 0.32854 0.33145 0.33744 0.33927 0.35098 0.35189 0.36260 0.36845 0.37004 0.37764 0.38545 0.38845 0.39824 0.39947 0.40946 0.41202 0.41935 0.42348 0.43315 0.43679 0.44737 0.45813 0.46737 0.48254 0.48591 0.48809 0.50131 0.50309 0.51152 0.51862 0.53348 0.55828 0.58716 0.61130 0.62042 0.63485 0.64767 0.66039 0.66804 0.69815 0.71078 0.72846 0.74235 0.76916 0.78959 0.81227 0.82882 0.83846 0.84858 0.85469 0.87224 0.88711 0.90050 0.90634 0.91917 0.93347 0.94876 0.96874 0.98505 0.99764 1.00165 1.01025 1.02441 1.06108 1.06384 1.07666 1.08650 1.08987 1.10791 1.11156 1.13844 1.14628 1.15360 1.16334 1.16959 1.20486 1.21767 1.26328 1.28255 1.28830 1.32354 1.37661 1.39382 1.41519 1.47881 1.48545 1.69526 1.70615 1.76314 22.30752 22.38570 22.44113 22.52469 22.53188 22.54312 22.55053 22.58851 22.61370 22.63136 22.64351 22.66512 22.66937 22.68606 22.77423 31.49674 41.49811 41.54876 41.55690 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 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.216257 -0.262283 -0.216346 -0.158959 -0.109095 -0.191003 -0.074950 0.176180 -0.570750 0.198941 -0.716793 -0.716583 -0.631164 0.501801 -0.455232 -0.397835 -0.218381 -0.235574 -0.242378 0.247220 0.267177 0.237530 0.237046 0.242820 0.241594 0.220275 0.202341 0.233264 0.212236 0.239961 0.230968 0.239351 0.282365 0.228277 0.284968 0.227762 0.230420 0.231084 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 O O O N C C C C C C C C C C C C C C C -0.216257 -0.262283 -0.216346 -0.158959 0.138125 0.076174 0.162580 0.176180 -0.090883 0.198941 -0.052582 -0.031123 0.121520 0.501801 -0.226954 -0.112867 0.009381 -0.005154 -0.011293 0.00000 -8.67256733e-01 7.75521785e-01 5.27674074e-01 2.34195455e+02 5.43813553e+00 1.54568833e+02 1.14192216e+01 1.76406995e+01 1.29091153e+02 -6.6705 -0.0008 -0.0007 -0.0006 1.1394 9.8427 16.1119 35.3991 40.9383 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0538 35.1320 40.9024 62.2431 75.2543 98.5377 120.8562 136.7600 155.6604 164.0466 177.8441 205.0861 218.3772 235.9931 248.6102 286.3789 309.5890 341.7293 366.8581 396.9997 405.0121 412.5991 426.1180 438.2001 486.1070 534.0414 561.0564 577.3079 613.6852 625.8430 683.2002 708.7343 748.8884 764.6021 787.6187 807.3874 826.6418 845.8184 860.8955 911.9286 920.4604 925.8824 947.0154 962.1242 977.5106 983.9300 989.4649 992.9953 1004.6387 1025.0552 1031.0455 1078.5871 1089.4125 1112.3028 1122.8757 1134.8409 1156.5778 1174.0220 1193.9780 1198.0451 1209.7940 1217.3761 1222.1181 1252.3124 1273.3363 1278.7725 1290.5837 1316.1508 1317.6827 1341.6979 1345.6575 1381.6790 1381.7780 1400.6537 1405.8681 1432.3539 1441.4923 1457.0957 1467.5760 1474.2024 1483.4178 1485.9630 1486.7741 1487.8958 1493.3495 1592.3320 1604.8351 1615.5124 1658.8088 2967.4850 2975.0322 2977.4112 2978.2051 2990.0100 3010.9918 3040.5909 3051.3288 3059.9902 3069.4983 3084.0332 3090.0667 3095.5292 3113.2661 3118.5969 3126.8869 3137.2000 3147.4317 3163.9384 4.5550 3.9552 4.0915 4.3719 3.6891 4.5068 6.6054 3.6473 1.3094 2.0520 4.7054 1.0777 3.1378 1.6908 1.7001 2.8768 2.8418 3.8388 4.9814 3.8563 2.8687 7.1354 3.4099 6.4336 3.4029 4.0682 4.4688 5.1870 5.7204 4.7742 4.9226 2.0137 1.6766 6.1494 3.9877 4.0102 3.0180 3.9782 1.2521 1.7724 2.6973 1.1875 2.0419 1.5981 2.7246 1.4062 5.1223 3.4189 1.4245 2.1753 2.2198 1.9757 1.6408 1.8568 1.4356 2.3018 1.8220 1.0617 1.8949 1.1996 2.5553 2.1729 1.7331 1.3204 1.3509 1.4478 1.8766 1.4652 1.7340 1.4385 1.2809 1.4282 3.6275 1.2099 1.4187 1.5503 2.0122 1.1270 1.0430 1.0521 1.1404 1.0517 1.0921 2.1886 1.0562 5.9025 8.5294 5.8967 10.9829 1.0804 1.0657 1.0372 1.0354 1.0357 1.0837 1.0968 1.0870 1.1009 1.0980 1.0997 1.0999 1.1002 1.0876 1.0989 1.0866 1.0918 1.0961 1.1016 0.0007 0.0029 0.0040 0.0100 0.0123 0.0258 0.0568 0.0402 0.0187 0.0325 0.0877 0.0267 0.0882 0.0555 0.0619 0.1390 0.1605 0.2641 0.3950 0.3581 0.2772 0.7157 0.3648 0.7279 0.4738 0.6836 0.8288 1.0185 1.2693 1.1017 1.3538 0.5960 0.5540 2.1181 1.4575 1.5402 1.2151 1.6769 0.5467 0.8684 1.3465 0.5998 1.0789 0.8716 1.5339 0.8021 2.9547 1.9863 0.8471 1.3467 1.3903 1.3542 1.1473 1.3535 1.0665 1.7466 1.4360 0.8622 1.5916 1.0145 2.2035 1.8974 1.5251 1.2200 1.2906 1.3949 1.8416 1.4954 1.7739 1.5257 1.3666 1.6064 4.0807 1.3985 1.6521 1.8740 2.4635 1.4098 1.3235 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