Gaussian 09 GINC-KIMIK2035 CBGUSER 000277961 EM64L-G09RevD.01 25-Mar-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 320.2804999999998 0 1 AuxInfo=1/0/N:24,12,13,14,15,16,22,23,19,20,17,21,6,7,8,9,10,18,11,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)(22,23)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,23.1/rA:48SO1O1N2NC3C3C3C3C3C3CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s7;s8;s9s10;s6;s7;s8;s9;s10;s4s11;s1;s18;s18;;s19s21;s20s21;s21;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s5;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13025.inp" -scrdir="/scratch/" chk=000277961.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 000277961 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 32 16 16 14 14 12 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 1 1 1 1 31.9720718 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 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 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 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 R44 R45 R46 R47 R48 R49 1 1 1 1 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 21 21 21 22 23 24 24 24 2 3 5 18 5 17 41 7 8 12 9 13 10 14 11 15 11 16 17 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 20 22 42 23 43 22 23 24 44 45 46 47 48 1.4517 1.4408 1.7475 1.7129 1.3633 1.3018 1.0292 1.4066 1.4143 1.499 1.413 1.4989 1.406 1.4986 1.4035 1.4976 1.4112 1.4965 1.4839 1.0988 1.1013 1.0988 1.1014 1.0985 1.0986 1.1019 1.0984 1.0985 1.0994 1.0988 1.0975 1.1005 1.1027 1.098 1.0978 1.4016 1.4003 1.393 1.0973 1.3955 1.0973 1.4074 1.4048 1.4918 1.0881 1.0885 1.1015 1.099 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 2 3 3 5 5 1 1 4 7 7 8 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 6 6 6 25 25 26 7 7 7 28 28 29 8 8 8 31 31 32 9 9 9 34 34 35 10 10 10 37 37 38 4 4 11 1 1 19 18 18 22 18 18 23 22 22 23 19 19 21 20 20 21 21 21 21 46 46 47 1 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 3 5 18 5 18 18 17 4 41 41 8 12 12 9 13 13 10 14 14 11 15 15 11 16 16 10 17 17 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 11 40 40 19 20 20 22 42 42 23 43 43 23 24 24 21 44 44 21 45 45 46 47 48 47 48 48 119.0725 101.2755 110.3064 108.6975 111.0235 105.1314 121.0823 113.2524 122.0834 122.0819 120.3241 121.017 118.6589 119.8339 121.4022 118.7639 119.9765 119.1045 120.919 119.4939 119.8655 120.6399 119.3267 121.947 118.7263 121.0377 119.7662 119.1707 111.1439 112.7107 111.0741 106.977 107.6513 107.0188 112.5988 111.1484 111.1156 106.9552 106.9822 107.7824 112.4866 111.2768 111.1509 106.9456 106.8884 107.8308 111.2794 110.9203 113.2184 107.5643 106.1874 107.3677 112.9166 110.8539 111.5386 106.9225 107.2163 107.0861 118.6287 126.9586 114.4123 119.6393 120.5651 119.7945 120.296 119.8715 119.8322 120.1643 120.1991 119.636 119.569 120.1694 120.2573 120.0344 119.9122 120.0534 120.1404 119.6909 120.1685 110.6197 112.5813 112.499 106.9776 106.9274 106.8974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 18 18 2 2 3 3 5 5 17 17 5 5 8 8 12 12 7 7 12 12 7 7 7 8 8 8 6 6 13 13 6 6 6 9 9 9 6 6 14 14 6 6 6 10 10 10 7 7 15 15 7 7 7 11 11 11 8 8 16 16 8 8 8 11 11 11 9 9 10 10 1 1 20 20 1 1 19 19 18 18 42 42 18 18 43 43 23 23 24 24 22 22 24 24 22 22 22 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 5 5 5 5 5 5 18 18 18 18 18 18 5 5 17 17 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 11 11 11 11 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 24 24 4 41 4 41 4 41 19 20 19 20 19 20 1 41 11 40 9 13 9 13 10 14 10 14 25 26 27 25 26 27 11 15 11 15 28 29 30 28 29 30 11 16 11 16 31 32 33 31 32 33 10 17 10 17 34 35 36 34 35 36 9 17 9 17 37 38 39 37 38 39 4 40 4 40 22 42 22 42 23 43 23 43 21 44 21 44 21 45 21 45 19 44 19 44 20 45 20 45 46 47 48 46 47 48 174.4832 -23.4055 -59.3201 102.7912 59.6174 -138.2712 -1.5314 178.0687 -135.7409 43.8592 106.8918 -73.5081 168.6855 6.5738 178.4091 -1.8173 0.0743 -179.8805 -179.8595 0.1857 0.3016 -179.6597 -179.763 0.2757 -120.8863 -0.804 119.2825 59.1788 179.261 -60.6525 -0.7451 179.5717 179.2109 -0.4723 1.4959 121.4763 -118.4961 -178.4594 -58.479 61.5486 -0.0033 -179.9199 179.9574 0.0407 -179.2853 -59.304 60.8949 0.7537 120.735 -119.0661 1.0559 -177.0978 -179.2633 2.583 -50.7608 68.9481 -170.2736 129.5596 -110.7315 10.0468 -0.6811 177.4835 179.2383 -2.5971 -2.6124 117.3361 -123.4311 177.4705 -62.5811 56.6518 -100.1307 80.0679 81.681 -98.1204 179.1859 -0.5897 -0.4173 179.8071 -179.2268 1.0532 0.3727 -179.3473 0.1461 -179.859 179.9218 -0.0833 -0.0579 -179.8725 179.6637 -0.1509 0.1689 -179.8259 179.4139 -0.581 -0.213 179.6007 -179.4573 0.3564 -90.1718 29.4564 150.3189 89.0679 -151.304 -30.4414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 288 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 48 48 48 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= 19306 NPrTT= 96716 LenC2= 16322 LenP2D= 49389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.74D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00134 0.00308 0.00391 0.00588 0.00787 0.00850 0.00873 0.01096 0.01460 0.01491 0.01553 0.01554 0.01635 0.01655 0.01739 0.01831 0.01878 0.01989 0.02028 0.02033 0.02075 0.02085 0.02101 0.02117 0.02124 0.02136 0.02322 0.03059 0.03306 0.04489 0.06957 0.06999 0.07014 0.07077 0.07123 0.07157 0.07176 0.07218 0.07226 0.07289 0.07319 0.07441 0.10227 0.10914 0.12372 0.12531 0.14778 0.15585 0.15836 0.15891 0.15945 0.15969 0.15995 0.15999 0.15999 0.16001 0.16001 0.16002 0.16009 0.16013 0.16021 0.16041 0.16094 0.16120 0.16150 0.16180 0.16228 0.16305 0.16463 0.16903 0.18304 0.20688 0.21999 0.22601 0.23362 0.23933 0.24278 0.24788 0.24937 0.24969 0.24992 0.25014 0.25340 0.25510 0.25914 0.27381 0.29356 0.32314 0.32501 0.32650 0.32783 0.32820 0.33114 0.33277 0.33427 0.33489 0.33514 0.33559 0.33574 0.33615 0.33747 0.33773 0.33783 0.33798 0.33821 0.33830 0.33833 0.33877 0.33895 0.33975 0.33979 0.33994 0.34248 0.34431 0.34901 0.34994 0.35043 0.37079 0.38963 0.40656 0.41220 0.41834 0.41935 0.43177 0.44663 0.44929 0.45156 0.45717 0.46064 0.47233 0.49768 0.53210 0.58165 0.59537 0.65828 0.76406 0.89625 RFO step: Lambda=-9.33605318D-08. 1 2 3 0.00156995 0.00000123 0.00000000 0.00000105 0.00000011 0.00000011 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 R44 R45 R46 R47 R48 R49 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 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 3.07841 3.07998 3.71396 3.54073 2.59859 2.50451 1.98633 2.70174 2.69721 2.88015 2.68706 2.88450 2.69216 2.88113 2.71823 2.88844 2.71437 2.87136 2.77965 2.09132 2.07683 2.09135 2.08716 2.07877 2.09399 2.08687 2.09408 2.07883 2.08209 2.09567 2.08250 2.08119 2.09269 2.08193 2.09026 2.65271 2.65118 2.66725 2.06834 2.66849 2.06825 2.68537 2.68326 2.86782 2.07117 2.07098 2.09247 2.08598 2.08549 2.13298 1.78446 1.91561 1.93650 1.89039 1.76824 2.08603 1.92807 1.80870 2.06246 2.09847 2.09998 2.08468 2.08997 2.08993 2.10328 2.10422 2.09606 2.08268 2.09123 2.09284 2.09862 2.07752 2.08418 2.12136 2.10045 2.04715 2.13455 1.94821 1.96329 1.93835 1.87804 1.86406 1.86685 1.93661 1.95820 1.95829 1.85970 1.86919 1.87655 1.94410 1.94571 1.95941 1.86548 1.87554 1.86876 1.94108 1.96116 1.95247 1.86936 1.85468 1.87957 1.94595 1.93998 1.95679 1.88700 1.89088 1.83864 2.16801 2.08066 2.03426 2.06148 2.06266 2.15876 2.05168 2.10482 2.12646 2.05181 2.10150 2.12964 2.07301 2.10364 2.10647 2.11547 2.08171 2.08601 2.11557 2.08174 2.08587 1.93220 1.94740 1.94838 1.87179 1.87287 1.88780 -2.89091 -0.66526 -0.58974 1.63591 1.41417 -2.64337 -0.41079 2.70588 -2.77884 0.33783 1.46640 -1.70012 2.55820 0.48074 3.10339 -0.01263 0.06077 -3.07713 -3.06917 0.07612 0.02147 3.14029 -3.13167 -0.01286 -2.10789 0.00533 2.09715 1.04527 -3.12470 -1.03288 -0.09307 3.01492 3.04480 -0.13040 0.80343 2.88150 -1.28677 -2.33444 -0.25636 1.85855 -0.06956 3.05488 3.09464 -0.06411 2.35835 -1.84271 0.25404 -0.80574 1.27639 -2.91006 0.04460 -3.04917 -3.06327 0.12614 -0.52410 1.57138 -2.59504 2.58374 -1.60396 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0.00003 -0.00005 0.00008 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00008 -0.00004 -0.00004 -0.00002 0.00007 -0.00004 0.00000 -0.00005 0.00008 0.00001 -0.00009 0.00004 -0.00009 -0.00003 0.00011 0.00000 -0.00003 0.00004 0.00004 0.00005 -0.00004 -0.00001 -0.00005 0.00001 0.00000 -0.00008 0.00008 0.00008 -0.00007 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00021 0.00024 0.00025 0.00017 0.00018 -0.00032 -0.00035 -0.00036 -0.00038 -0.00032 -0.00034 -0.00033 -0.00026 0.00017 -0.00011 -0.00003 -0.00044 0.00023 -0.00018 0.00004 0.00008 -0.00021 -0.00018 -0.00048 -0.00048 -0.00051 -0.00022 -0.00023 -0.00025 0.00005 -0.00009 0.00047 0.00032 0.00021 0.00021 0.00009 -0.00020 -0.00021 -0.00032 -0.00008 -0.00014 -0.00011 -0.00018 -0.00103 -0.00105 -0.00098 -0.00099 -0.00102 -0.00094 -0.00010 -0.00004 0.00006 0.00012 -0.00178 -0.00187 -0.00175 -0.00193 -0.00202 -0.00190 0.00010 0.00004 0.00017 0.00011 -0.00023 -0.00018 -0.00016 -0.00030 -0.00024 -0.00022 0.00021 0.00048 0.00028 0.00055 -0.00006 -0.00006 -0.00004 -0.00004 0.00003 0.00013 0.00001 0.00010 0.00003 -0.00003 0.00003 -0.00003 0.00003 0.00002 -0.00007 -0.00008 0.00000 0.00006 0.00000 0.00006 -0.00004 -0.00002 -0.00004 -0.00002 -0.00008 -0.00008 -0.00008 -0.00008 -0.00007 -0.00008 -0.00007 0.00020 -0.00053 -0.00002 -0.00016 0.00009 0.00005 -0.00003 0.00008 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00005 -0.00008 0.00008 -0.00004 -0.00006 -0.00004 -0.00001 0.00004 -0.00002 0.00000 0.00003 0.00005 -0.00003 -0.00002 0.00006 0.00000 -0.00007 -0.00001 -0.00004 0.00001 0.00002 0.00002 -0.00005 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00023 -0.00020 -0.00013 -0.00019 -0.00010 0.00045 -0.00006 0.00045 -0.00023 0.00014 -0.00004 0.00006 -0.00003 0.00003 0.00019 -0.00022 0.00003 -0.00007 0.00005 0.00005 -0.00024 0.00018 0.00000 -0.00001 0.00001 -0.00003 0.00021 -0.00018 0.00007 0.00002 -0.00007 -0.00005 0.00003 0.00001 0.00021 -0.00001 -0.00013 0.00005 -0.00009 -0.00003 0.00005 0.00006 0.00003 -0.00013 -0.00005 0.00002 -0.00010 -0.00017 0.00030 -0.00010 -0.00001 0.00008 0.00001 0.00004 0.00007 0.00005 -0.00012 -0.00006 -0.00016 -0.00002 0.00019 0.00002 -0.00005 0.00003 -0.00002 -0.00004 0.00007 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00002 0.00052 0.00081 0.00054 0.00083 0.00058 0.00087 0.00001 0.00010 -0.00010 -0.00001 -0.00006 0.00002 -0.00047 -0.00063 0.00023 -0.00014 -0.00027 -0.00072 0.00007 -0.00038 -0.00017 0.00034 -0.00051 0.00000 -0.00170 -0.00171 -0.00174 -0.00136 -0.00137 -0.00140 0.00050 0.00035 0.00096 0.00081 -0.00111 -0.00091 -0.00106 -0.00157 -0.00137 -0.00151 0.00037 0.00055 -0.00014 0.00004 -0.00153 -0.00162 -0.00153 -0.00102 -0.00111 -0.00102 -0.00030 -0.00035 -0.00014 -0.00019 -0.00267 -0.00298 -0.00279 -0.00283 -0.00314 -0.00295 -0.00013 -0.00007 -0.00032 -0.00025 -0.00073 -0.00063 -0.00063 -0.00055 -0.00045 -0.00044 0.00078 0.00113 0.00073 0.00108 0.00007 0.00014 -0.00002 0.00005 -0.00012 -0.00014 -0.00003 -0.00005 0.00007 0.00003 0.00000 -0.00004 0.00002 0.00002 0.00004 0.00004 -0.00008 -0.00003 -0.00010 -0.00005 0.00003 0.00004 0.00005 0.00006 -0.00013 -0.00012 -0.00011 -0.00015 -0.00014 -0.00013 3.07835 3.08017 3.71343 3.54071 2.59843 2.50459 1.98638 2.70171 2.69729 2.88014 2.68707 2.88448 2.69215 2.88111 2.71818 2.88836 2.71445 2.87133 2.77959 2.09128 2.07682 2.09138 2.08713 2.07877 2.09402 2.08692 2.09405 2.07880 2.08215 2.09567 2.08243 2.08118 2.09265 2.08193 2.09028 2.65273 2.65114 2.66724 2.06834 2.66852 2.06825 2.68538 2.68326 2.86781 2.07116 2.07097 2.09247 2.08598 2.08549 2.13321 1.78426 1.91547 1.93631 1.89028 1.76870 2.08597 1.92852 1.80847 2.06260 2.09843 2.10004 2.08465 2.09000 2.09012 2.10306 2.10426 2.09599 2.08273 2.09129 2.09259 2.09881 2.07752 2.08417 2.12137 2.10042 2.04736 2.13437 1.94828 1.96331 1.93828 1.87799 1.86409 1.86686 1.93683 1.95818 1.95816 1.85975 1.86910 1.87652 1.94415 1.94576 1.95944 1.86536 1.87550 1.86879 1.94098 1.96099 1.95278 1.86927 1.85467 1.87965 1.94596 1.94002 1.95686 1.88705 1.89076 1.83859 2.16785 2.08063 2.03445 2.06149 2.06262 2.15878 2.05165 2.10478 2.12653 2.05181 2.10150 2.12964 2.07303 2.10365 2.10644 2.11546 2.08173 2.08599 2.11554 2.08176 2.08588 1.93219 1.94744 1.94838 1.87178 1.87286 1.88778 -2.89039 -0.66445 -0.58920 1.63673 1.41475 -2.64250 -0.41078 2.70597 -2.77894 0.33782 1.46633 -1.70010 2.55772 0.48010 3.10361 -0.01277 0.06049 -3.07785 -3.06910 0.07574 0.02130 3.14063 -3.13218 -0.01286 -2.10959 0.00362 2.09541 1.04390 -3.12607 -1.03428 -0.09256 3.01527 3.04575 -0.12960 0.80231 2.88059 -1.28783 -2.33601 -0.25773 1.85704 -0.06919 3.05543 3.09450 -0.06407 2.35682 -1.84432 0.25251 -0.80676 1.27528 -2.91108 0.04430 -3.04953 -3.06342 0.12595 -0.52677 1.56840 -2.59783 2.58092 -1.60710 0.50986 0.03654 3.12792 -3.08770 0.00368 -0.38408 1.72283 -2.50756 2.74009 -1.43618 0.61662 -2.72666 0.39033 0.46370 -2.70250 3.11965 0.00027 0.00437 -3.11501 -3.12014 -0.00118 -0.00487 3.11408 0.00496 -3.13442 3.12405 -0.01534 -0.00394 3.13692 -3.12251 0.01835 -0.01329 3.12609 3.11597 -0.02784 0.01276 -3.12810 -3.11648 0.02584 -1.52460 0.55865 2.67334 1.60442 -2.59551 -0.48082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000015 0.006975 0.001570 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.015726e-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 R44 R45 R46 R47 R48 R49 1 1 1 1 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 21 21 21 22 23 24 24 24 2 3 5 18 5 17 41 7 8 12 9 13 10 14 11 15 11 16 17 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 20 22 42 23 43 22 23 24 44 45 46 47 48 1.629 1.6299 1.9653 1.8737 1.3751 1.3253 1.0511 1.4297 1.4273 1.5241 1.4219 1.5264 1.4246 1.5246 1.4384 1.5285 1.4364 1.5195 1.4709 1.1067 1.099 1.1067 1.1045 1.1 1.1081 1.1043 1.1081 1.1001 1.1018 1.109 1.102 1.1013 1.1074 1.1017 1.1061 1.4038 1.4029 1.4114 1.0945 1.4121 1.0945 1.421 1.4199 1.5176 1.096 1.0959 1.1073 1.1039 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 2 3 3 5 5 1 1 4 7 7 8 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 6 6 6 25 25 26 7 7 7 28 28 29 8 8 8 31 31 32 9 9 9 34 34 35 10 10 10 37 37 38 4 4 11 1 1 19 18 18 22 18 18 23 22 22 23 19 19 21 20 20 21 21 21 21 46 46 47 1 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 3 5 18 5 18 18 17 4 41 41 8 12 12 9 13 13 10 14 14 11 15 15 11 16 16 10 17 17 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 11 40 40 19 20 20 22 42 42 23 43 43 23 24 24 21 44 44 21 45 45 46 47 48 47 48 48 122.2107 102.242 109.7561 110.9532 108.3113 101.3129 119.5209 110.4703 103.6309 118.1704 120.2336 120.3198 119.4432 119.7466 119.7442 120.5089 120.5631 120.0955 119.3287 119.8189 119.9108 120.2421 119.033 119.4147 121.5447 120.3467 117.2932 122.3006 111.6244 112.4884 111.0593 107.6039 106.8029 106.9627 110.9598 112.1964 112.2019 106.5528 107.0966 107.5182 111.3886 111.4809 112.2657 106.8844 107.4606 107.0723 111.2157 112.3663 111.8684 107.1067 106.2655 107.6916 111.4945 111.1526 112.1159 108.1171 108.3396 105.3463 124.2175 119.213 116.5544 118.1139 118.1819 123.6876 117.5524 120.5975 121.8374 117.56 120.4073 122.0195 118.7745 120.5297 120.6919 121.2073 119.2729 119.5196 121.2134 119.2752 119.5114 110.7068 111.5776 111.6337 107.2455 107.3075 108.1629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 18 18 2 2 3 3 5 5 17 17 5 5 8 8 12 12 7 7 12 12 7 7 7 8 8 8 6 6 13 13 6 6 6 9 9 9 6 6 14 14 6 6 6 10 10 10 7 7 15 15 7 7 7 11 11 11 8 8 16 16 8 8 8 11 11 11 9 9 10 10 1 1 20 20 1 1 19 19 18 18 42 42 18 18 43 43 23 23 24 24 22 22 24 24 22 22 22 23 23 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 5 5 5 5 5 5 18 18 18 18 18 18 5 5 17 17 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 11 11 11 11 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 24 4 41 4 41 4 41 19 20 19 20 19 20 1 41 11 40 9 13 9 13 10 14 10 14 25 26 27 25 26 27 11 15 11 15 28 29 30 28 29 30 11 16 11 16 31 32 33 31 32 33 10 17 10 17 34 35 36 34 35 36 9 17 9 17 37 38 39 37 38 39 4 40 4 40 22 42 22 42 23 43 23 43 21 44 21 44 21 45 21 45 19 44 19 44 20 45 20 45 46 47 48 46 47 -165.6369 -38.1166 -33.7898 93.7306 81.0258 -151.4538 -23.5365 155.0354 -159.2156 19.3563 84.0183 -97.4097 146.574 27.5443 177.8109 -0.7238 3.4816 -176.3064 -175.8507 4.3614 1.2303 179.9251 -179.4316 -0.7368 -120.7732 0.3055 120.1576 59.8893 -179.032 -59.1799 -5.3323 172.7423 174.454 -7.4715 46.033 165.0979 -73.7267 -133.7533 -14.6885 106.487 -3.9855 175.0316 177.3098 -3.6731 135.1236 -105.5794 14.5552 -46.1655 73.1315 -166.7339 2.5554 -174.7048 -175.5127 7.2271 -30.0287 90.0335 -148.6848 148.0376 -91.9002 29.3815 2.1014 179.2207 -176.8939 0.2254 -21.9645 98.7471 -143.6366 157.027 -82.2613 35.355 -156.271 22.2993 26.5264 -154.9034 178.7383 0.0075 0.2511 -178.4797 -178.7637 -0.0595 -0.2775 178.4267 0.2803 -179.5904 178.9944 -0.8764 -0.227 179.7314 -178.9089 1.0495 -0.7569 179.1136 178.5377 -1.5919 0.7293 -179.2291 -178.5641 1.4776 -87.346 32.0154 153.1776 91.935 -148.7037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 320.2804999999998 AuxInfo=1/0/N:24,12,13,14,15,16,22,23,19,20,17,21,6,7,8,9,10,18,11,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)(22,23)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,23.1/rA:48SO1O1N2NC3C3C3C3C3C3CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s7;s8;s9s10;s6;s7;s8;s9;s10;s4s11;s1;s18;s18;;s19s21;s20s21;s21;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s5;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451748 0.000000 1.440805 2.493242 0.000000 2.606443 3.707949 3.039153 0.000000 1.747526 2.480627 2.596933 1.363312 0.000000 7.491081 8.747190 7.426748 5.065246 6.405703 0.000000 7.081271 8.242990 7.287483 4.602350 5.883131 1.406600 0.000000 6.809891 8.087398 6.535773 4.493743 5.804341 1.414270 2.446927 0.000000 5.856242 6.936034 6.205491 3.338338 4.552112 2.439779 1.412975 2.823593 0.000000 5.536181 6.760851 5.313087 3.198594 4.460335 2.442119 2.826946 1.405976 2.450246 0.000000 4.972048 6.098817 5.122916 2.397435 3.671505 2.803785 2.432925 2.431399 1.403530 1.411166 0.000000 8.906513 10.196652 8.772439 6.538080 7.887327 1.499042 2.529564 2.506154 3.822041 3.802458 4.302603 0.000000 8.168334 9.267893 8.520854 5.770771 6.975385 2.534188 1.498855 3.830124 2.506248 4.325595 3.796135 2.960022 0.000000 7.715147 9.021751 7.190409 5.624945 6.876412 2.511528 3.809190 1.498604 4.321993 2.527419 3.814539 2.862140 5.044893 0.000000 5.859558 6.737033 6.535947 3.579038 4.506895 3.809935 2.519261 4.321154 1.497580 3.822981 2.520926 5.048439 2.880028 5.819503 0.000000 5.131673 6.309616 4.600866 3.255726 4.260627 3.828951 4.322955 2.538336 3.804027 1.496550 2.502219 5.043963 5.821250 2.967916 5.020812 0.000000 3.841682 4.798070 4.195472 1.301790 2.320726 4.286957 3.791875 3.784774 2.497957 2.496926 1.483894 5.785557 5.002655 5.023783 2.904034 2.854378 0.000000 1.712926 2.601477 2.604000 3.110727 2.747855 7.418291 6.881328 6.979756 5.763584 5.892750 5.203894 8.745216 7.765615 7.974823 5.605280 5.833622 4.369230 0.000000 2.696867 2.913604 3.766040 4.265337 3.703548 8.531704 7.849110 8.222389 6.713649 7.158288 6.332065 9.840738 8.561329 9.285879 6.287444 7.184599 5.447459 1.401575 0.000000 2.708179 3.894430 3.094939 3.151734 3.383145 6.552648 6.110949 6.187395 5.194285 5.296163 4.741487 7.770284 6.971807 7.132075 5.233963 5.406919 4.301209 1.400258 2.423942 0.000000 4.517344 5.195974 5.209544 5.222118 5.263657 8.153191 7.482427 8.105833 6.676607 7.380107 6.633089 9.226358 7.941937 9.134498 6.304769 7.721958 6.257142 2.804524 2.425694 2.426880 0.000000 3.994366 4.304594 4.929866 5.191872 4.872342 8.862326 8.121352 8.724005 7.124770 7.816521 6.967187 10.060532 8.644959 9.805806 6.611316 8.023678 6.298507 2.423783 1.393007 2.800116 1.407445 0.000000 4.003257 5.023601 4.438638 4.322145 4.633847 6.971952 6.451530 6.834673 5.711355 6.152520 5.557532 8.040607 7.068760 7.791623 5.615420 6.477060 5.336163 2.423237 2.797948 1.395542 1.404795 2.430166 0.000000 6.009176 6.645888 6.663468 6.557181 6.693332 8.881840 8.178525 9.004951 7.545469 8.445226 7.702899 9.800224 8.416168 10.017937 7.104884 8.923207 7.494461 4.296341 3.791591 3.793559 1.491847 2.513353 2.512185 0.000000 9.526949 10.787860 9.326838 7.110529 8.432162 2.154709 3.261479 2.812626 4.465530 4.142478 4.801070 1.098798 3.720309 2.805024 5.727037 5.234293 6.247913 9.523317 10.665569 8.613584 10.195198 10.973628 8.986401 10.830575 0.000000 9.469601 10.726726 9.467844 7.076926 8.410150 2.175966 2.655869 3.444804 4.064927 4.615780 4.848092 1.101326 2.475338 3.958972 5.045081 5.962640 6.308684 9.176326 10.170032 8.191610 9.413224 10.280975 8.322634 9.861642 1.768322 0.000000 9.044700 10.401594 8.793478 6.849132 8.211475 2.153841 3.251527 2.821605 4.456836 4.150487 4.803920 1.098800 3.704996 2.820570 5.711560 5.245467 6.267571 8.797512 9.916058 7.709699 9.135268 10.070623 7.900733 9.644425 1.773955 1.768801 0.000000 9.093807 10.247343 9.343689 6.695289 7.947935 2.661502 2.174488 4.072130 3.443356 4.868280 4.605375 2.476844 1.101398 5.036668 3.976187 6.348473 5.921643 8.675549 9.506489 7.787599 8.742781 9.540839 7.823584 9.129071 3.192487 1.661571 3.192196 0.000000 8.508271 9.490899 8.974307 6.067581 7.169082 3.268363 2.154360 4.474127 2.808567 4.823352 4.132930 3.728336 1.098482 5.726756 2.816451 6.287933 5.173461 8.195371 8.919613 7.552673 8.480587 9.054524 7.706863 8.983996 4.278224 3.205693 4.610829 1.767878 0.000000 7.993565 9.083336 8.436542 5.787291 6.940831 3.251076 2.154026 4.462627 2.828999 4.827654 4.154053 3.694801 1.098578 5.704834 2.851601 6.292035 5.224327 7.373279 8.049415 6.531189 7.210444 7.979451 6.438923 7.551000 4.595589 3.174542 4.216929 1.768264 1.775004 0.000000 7.391270 8.665668 6.707847 5.513532 6.654889 3.446830 4.618357 2.173246 4.863018 2.649183 4.055839 3.958811 5.961817 1.101857 6.337313 2.480319 5.018190 7.835291 9.198178 7.089553 9.250657 9.832862 7.890820 10.238222 3.858079 5.051934 3.880524 6.056685 6.600648 6.586769 0.000000 8.643800 9.903955 8.154310 6.448450 7.683179 2.822383 4.155764 2.155638 4.827166 3.259834 4.458072 2.806501 5.239639 1.098354 6.299212 3.728004 5.692066 8.959236 10.255916 8.154318 10.129591 10.787004 8.807811 10.992834 2.328840 3.859811 2.937212 5.085619 5.807306 6.043558 1.768034 0.000000 8.084786 9.457441 7.508599 6.139353 7.418878 2.831308 4.158187 2.154206 4.819604 3.249009 4.449327 2.830913 5.248054 1.098530 6.288111 3.709426 5.697003 8.164996 9.458290 7.176684 9.053424 9.855527 7.686596 9.822435 2.949827 3.888582 2.368090 5.110686 6.074920 5.779921 1.767522 1.775408 0.000000 6.238119 7.142479 6.958699 4.187676 5.099372 4.123295 2.779161 4.826818 2.155550 4.503289 3.302307 5.188431 2.721704 6.294440 1.099379 5.756050 3.764869 5.677539 6.226753 5.166750 5.865139 6.315652 5.269338 6.469145 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10.042671 10.796340 9.932816 11.339936 11.418373 10.615540 12.234480 4.001190 2.418391 3.598998 1.779698 1.780948 0.000000 7.107341 8.699420 6.372805 5.304332 6.620880 3.371613 4.580969 2.184508 4.881683 2.778937 4.150445 3.839404 5.898427 1.104324 6.362879 2.721248 5.209940 7.090882 8.270525 6.217548 7.960344 8.644450 6.733291 8.764673 3.920148 4.914502 3.567297 6.117401 6.762029 6.148623 0.000000 7.492963 8.996705 6.518800 5.729161 7.026845 3.205348 4.460025 2.188567 4.909755 2.961462 4.298946 3.537601 5.675616 1.108140 6.429394 3.037540 5.420456 7.879424 9.160859 7.148303 9.185168 9.739922 7.901684 10.140322 3.165212 4.603346 3.675402 5.617579 6.511963 6.162893 1.777177 0.000000 8.511247 10.044022 7.776734 6.414403 7.782050 2.681083 4.102760 2.192174 4.897522 3.464984 4.646203 2.460148 5.102904 1.100068 6.389505 4.000019 5.977709 8.673195 9.832773 7.904322 9.640656 10.262862 8.457452 10.432321 2.346046 3.534198 2.150176 5.069356 6.103174 5.291398 1.777273 1.775917 0.000000 7.712718 8.510336 8.074958 5.088845 5.829869 4.087539 2.707751 4.861948 2.183832 4.623147 3.434578 5.104525 2.612160 6.350514 1.101793 5.977364 3.901826 8.347381 8.903693 8.611956 9.933781 9.685004 9.420666 10.978163 5.939343 4.880104 5.682790 3.624157 2.041533 2.901034 6.835990 6.978190 6.675071 0.000000 6.936109 7.586233 7.196583 4.541456 5.132918 4.424042 3.105726 4.959199 2.203674 4.447075 3.136226 5.620979 3.305816 6.470896 1.108982 5.638627 3.262177 7.936203 8.585397 8.340967 9.942343 9.575748 9.359952 11.157505 6.208013 5.540596 6.398721 4.018681 2.614269 4.056108 7.025745 6.845774 6.984823 1.778375 0.000000 6.084100 6.798768 6.626752 3.607483 4.152760 4.597594 3.425035 4.871944 2.192155 4.131856 2.732990 5.927980 3.983942 6.361787 1.102012 5.185275 2.551187 6.759466 7.258640 7.183878 8.501552 8.124520 8.058580 9.638111 6.688912 5.997657 6.451103 4.950120 3.562674 4.409325 6.655622 6.921062 6.941176 1.763105 1.785231 0.000000 5.286082 6.831856 4.307551 3.917162 5.095847 4.067853 4.875397 2.666418 4.645879 2.178987 3.465708 5.056283 6.358051 2.473723 6.010872 1.101320 4.053930 5.645754 6.969471 4.951374 7.142978 7.614523 5.849211 8.237346 5.032531 6.064393 5.214220 6.622761 6.960731 6.916546 2.252623 2.291982 3.556798 6.794424 6.449587 6.161675 0.000000 4.305371 5.911518 3.818185 2.813358 3.972283 4.432614 4.938979 3.139160 4.378666 2.179331 3.058827 5.627063 6.457334 3.393315 5.532695 1.107403 3.303374 4.282378 5.492052 3.598546 5.598602 6.042634 4.416621 6.694892 5.933532 6.543391 5.653046 6.996452 6.958465 6.871439 2.856925 3.717523 4.395475 6.294828 6.158616 5.392334 1.788224 0.000000 3.690175 5.164865 2.866181 2.381191 3.424117 4.592491 4.896163 3.399875 4.171129 2.187003 2.777625 5.905876 6.382644 3.899183 5.234028 1.101707 2.726958 4.418760 5.723963 4.123003 6.448789 6.609746 5.302441 7.746744 6.041238 6.759794 6.239539 6.809875 6.721985 7.048367 3.783503 3.832826 4.990920 6.184114 5.557949 5.173371 1.786116 1.756665 0.000000 4.336598 5.069203 4.730174 2.100224 2.553274 4.878424 4.071871 4.641605 2.676416 3.478198 2.200414 6.376860 5.069651 5.996222 2.509611 4.061698 1.106117 5.398049 6.106321 5.912242 7.616212 7.192979 7.031135 8.943362 6.888114 6.724059 6.963607 5.812537 4.806692 5.761982 6.218851 6.289310 6.829070 3.569321 2.602620 2.078030 5.054250 4.404105 3.663071 0.000000 2.437441 2.750420 3.373367 2.088193 1.051122 6.882333 6.307599 6.281867 4.935453 4.894918 4.043183 8.405204 7.414475 7.367180 4.806581 4.737900 2.581892 3.791556 4.341301 4.733030 6.341548 5.638612 5.942249 7.788654 8.837294 8.897586 8.884229 8.140968 7.172179 8.070018 7.322675 7.531303 8.349529 5.799287 4.847913 4.107136 5.708558 4.803881 3.964946 2.368176 0.000000 2.931201 2.702113 4.421628 4.663237 3.619182 9.727282 9.431998 8.840338 8.154967 7.487415 7.076434 11.175457 10.665891 9.536544 8.150095 6.790499 5.832754 2.175453 1.094519 3.457081 3.468139 2.195454 3.930269 4.746021 11.689097 11.815908 11.317835 11.513911 10.586854 11.064442 9.027577 9.813426 10.515764 8.943652 8.520919 7.232057 7.630187 6.203235 6.218439 6.068372 4.085158 0.000000 2.928567 4.407723 2.628182 3.636492 3.877838 7.270388 7.605469 5.992544 6.757269 4.883375 5.353936 8.499365 9.103577 6.110476 7.565875 3.590408 4.827576 2.172663 3.455799 1.094469 3.468796 3.930031 2.197904 4.749415 8.764705 9.406646 8.498456 9.710334 9.440600 9.538765 5.410981 6.218502 7.108382 8.426336 8.081989 7.098670 3.996749 2.873220 3.313129 5.719139 4.785991 4.343819 0.000000 4.990547 5.132986 6.198125 6.298415 5.611793 10.809225 10.673231 9.875262 9.539206 8.682873 8.478281 12.130202 11.921957 10.363855 9.647156 7.930947 7.485446 3.403731 2.169396 3.932034 2.180685 1.096014 3.438908 2.754921 12.717171 12.810709 12.047812 12.823936 11.977255 12.128523 9.645617 10.777251 11.237461 10.287343 10.230631 8.717163 8.675205 7.068964 7.638322 7.912404 6.306335 2.524915 5.025937 0.000000 4.991419 6.205813 5.079366 5.581358 5.783135 8.662969 9.097917 7.433355 8.374779 6.569908 7.103478 9.718447 10.545858 7.332930 9.158203 5.447241 6.731769 3.403481 3.932051 2.169928 2.179515 3.438950 1.095916 2.756998 10.093280 10.627222 9.446065 11.231340 10.976004 10.752837 6.386467 7.648178 8.135636 9.839760 9.867869 8.606162 5.745012 4.442093 5.536777 7.648251 6.782982 5.026107 2.528523 4.345623 0.000000 6.651356 7.433380 7.404127 7.113436 7.025573 10.370579 10.535967 9.407118 9.718012 8.547303 8.702395 11.430790 11.797300 9.569510 10.134324 7.815398 8.187396 4.806790 4.332260 4.357417 2.171977 3.061967 3.096184 1.107285 12.045894 12.168889 11.066389 12.669124 12.104457 11.791914 8.655391 10.136287 10.243683 10.608635 10.957129 9.362739 8.366948 6.741835 7.943794 8.904534 7.974056 5.178178 5.216995 3.160280 3.218629 0.000000 6.677437 7.163332 7.478820 7.789544 7.441100 11.614111 11.743931 10.571602 10.812572 9.579810 9.699018 12.759913 13.053824 10.738042 11.173401 8.686398 8.988789 4.836314 4.113691 4.610692 2.180298 2.723856 3.420540 1.103853 13.310300 13.531120 12.477542 13.912593 13.294671 13.150530 9.836208 11.177236 11.506374 11.750078 11.889469 10.346954 9.217973 7.675240 8.618476 9.632493 8.296884 4.836667 5.569733 2.523880 3.739255 1.780253 0.000000 6.679606 7.511968 7.130818 7.539640 7.478961 10.812274 11.146610 9.683034 10.371852 8.832719 9.202520 11.841951 12.515428 9.628329 10.964610 7.841126 8.713580 4.837714 4.621226 4.105005 2.180800 3.434352 2.709299 1.103594 12.316924 12.688414 11.478278 13.294442 12.892843 12.602458 8.647815 10.039202 10.345598 11.548457 11.728123 10.270424 8.206143 6.795232 7.917289 9.517867 8.436197 5.583395 4.825370 3.760301 2.495244 1.780754 1.787705 0.000000 0.3600102 0.0968350 0.0883602 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= 283 283 283 283 283 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 19306 NPrTT= 96716 LenC2= 15648 LenP2D= 47017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.15D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 283 284 284 284 284 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1393.96456841422 -1393.86574801471 0.098820399511 -1394.45497700287 -0.589228988156 -1394.51237896912 -0.057401966247 -1394.72466408926 -0.212285120149 -1394.74933525602 -0.024671166756 -1394.75444255936 -0.005107303336 -1394.75507320178 -0.000630642420 -1394.75509133024 -0.000018128464 -1394.75509594541 -0.000004615167 -1394.75505993885 0.000036006555 -1394.75507035192 -0.000010413066 -1394.75506564866 0.000004703256 -1394.75507099296 -0.000005344294 -1394.75507116583 -0.000000172870 -1394.75507116754 -0.000000001711 -1394.75507116783 -0.000000000295 -1394.75507116787 -0.000000000041 -1394.75507116800 -0.000000000123 -1394.75507117 19 1.390971280945e+03 -7.693927285870e+03 2.694079410911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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. 7.16821059e-01 2.23866686e+00 -2.31060959e-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 42 43 44 45 46 47 48 16 8 8 7 7 6 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 1 1 1 1 0.043143218 0.090186460 -0.045848986 -0.127917453 -0.064632353 -0.109446344 0.064679730 -0.104197018 0.148571952 0.002790680 0.000464564 -0.001013960 0.030754473 0.012114656 -0.016975376 0.001578718 0.002515092 -0.000290633 0.001083768 0.001737475 0.000006810 -0.000559218 -0.002879910 0.001346490 -0.001058393 -0.001514797 -0.000455154 0.000897258 -0.001604307 0.000720304 -0.001099350 -0.000258396 -0.000425790 0.006609524 0.006716977 0.002179915 0.004701777 0.008512578 -0.000380852 0.002914562 -0.007380773 0.006144432 -0.006524104 0.003821377 -0.005379671 -0.004158567 -0.010936944 0.007149909 0.007557855 0.006281567 0.005572412 -0.013949598 0.060257674 0.019593645 -0.009029365 -0.011989320 -0.015663512 0.017361627 -0.008135263 0.007970468 -0.003769744 0.005151819 0.002168657 0.000565124 0.001194399 0.001918810 0.000631320 -0.000913859 0.000188233 -0.003962574 0.012068712 0.004844293 0.004943591 -0.002590935 0.001404475 0.002033517 -0.003045429 0.003341980 0.001407744 -0.000551180 0.005684599 -0.003305499 0.001440783 -0.003439742 -0.000729598 0.002026522 -0.005570565 -0.003999710 0.004511555 -0.000921384 0.003300653 0.003407611 0.001348431 0.006043353 0.000765359 0.000483489 0.002230219 0.002781300 0.004987932 -0.000073147 0.004895762 0.000024424 0.002409129 0.003303405 -0.005341381 -0.001420299 -0.003443421 0.000052408 -0.002654744 -0.001580531 -0.002534955 -0.002352553 -0.001444687 -0.000527748 -0.001438989 -0.003715085 -0.004245976 -0.008009960 -0.005397473 -0.007757936 -0.009265634 -0.003158891 -0.000044834 0.001751908 -0.001096941 0.000698661 -0.002234635 -0.000505333 -0.001356218 -0.004262764 0.001727400 -0.001061196 0.002123212 0.002111324 0.003075850 0.001277383 0.003458559 -0.002081245 -0.003431755 -0.000419709 -0.001387740 0.002417310 -0.000060373 0.002672616 0.148571952 0.024995550 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1394.84017155048 -1394.84018342097 -0.000011870484 -1394.84018303068 0.000000390291 -1394.84018346698 -0.000000436303 -1394.84018347174 -0.000000004762 -1394.84018347898 -0.000000007238 -1394.84018347960 -0.000000000621 -1394.84018347968 -0.000000000081 -1394.84018347966 0.000000000020 -1394.84018348 9 1.388739948318e+03 -7.514181043165e+03 2.606014483450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.289968 -18.767679 -18.765928 -14.060510 -14.041043 -9.958756 -9.943929 -9.940151 -9.934415 -9.933749 -9.926435 -9.926113 -9.913203 -9.911482 -9.910409 -9.909206 -9.908079 -9.907285 -9.904953 -9.893849 -9.891089 -9.890755 -9.886589 -9.871607 -7.881776 -5.901794 -5.899781 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29.741433 57.408126 57.415781 57.411692 57.407889 57.413780 57.402553 57.415906 57.397641 57.396717 57.384037 57.394787 57.393635 57.395764 57.394310 57.396114 57.394374 57.397769 57.384054 57.391449 80.089179 80.051748 105.854878 105.853508 495.396761 1.388739948318D+03 PT20407.800S 2018-03-25T23:57:18.000+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 39 40 41 42 43 44 45 46 47 48 S O O N N C 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 H H H H 1.145487 -0.581718 -0.507765 0.127721 -0.660056 0.147224 0.146898 0.158392 0.160818 0.089512 0.136262 -0.806728 -0.808504 -0.807728 -0.833991 -0.807573 -0.424017 -0.107164 -0.259858 -0.156812 0.485432 -0.376713 -0.396925 -0.816080 0.227047 0.212814 0.227551 0.213175 0.227141 0.227152 0.217462 0.224758 0.226260 0.225194 0.229491 0.252864 0.208931 0.262345 0.226073 0.237671 0.333881 0.284936 0.280455 0.249588 0.250191 0.243336 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74109 1.22729 0.97876 1.00409 1.15218 0.59393 1.79713 1.79630 1.79664 0.20909 0.20949 0.20871 0.70101 0.68680 0.70049 0.41807 0.46261 0.36976 1.13287 0.85888 0.98088 1.01592 1.05611 1.19952 1.00179 0.41572 0.48539 0.39216 1.13288 0.85888 0.98176 1.01577 1.10071 1.05989 1.09350 0.43955 0.40934 0.42815 1.15984 0.83020 0.89342 0.76771 0.87875 0.87435 1.12812 -0.03924 0.26126 0.23252 1.15983 0.83044 0.86910 0.89414 0.97583 1.02474 0.88970 0.23510 0.39434 0.19849 1.17441 0.81385 0.75180 0.43868 0.87489 0.79280 0.90135 -0.04130 0.14922 -0.03189 1.17438 0.81387 0.74778 0.44735 0.88555 0.80014 0.89477 -0.02803 0.19717 -0.06674 1.17438 0.81385 0.74809 0.45042 0.89564 0.80661 0.87950 -0.05730 0.16494 -0.05130 1.17440 0.81384 0.74926 0.44516 0.89755 0.80046 0.87163 0.03173 0.15123 -0.02316 1.17441 0.81381 0.75257 0.44435 0.88818 0.79294 0.88610 0.01957 0.09477 -0.06645 1.17432 0.81385 0.74711 0.47370 0.87490 0.83281 0.90366 -0.02428 0.12503 -0.12357 1.17418 0.81427 0.71999 0.74413 0.89015 0.91917 0.92540 0.19124 0.23080 0.26025 1.17418 0.81427 0.72035 0.73846 0.90062 0.91315 0.91859 0.21342 0.21739 0.25099 1.17418 0.81427 0.71982 0.74540 0.93512 0.91994 0.87913 0.25327 0.25601 0.17396 1.17418 0.81426 0.71951 0.74476 0.93404 0.91679 0.88172 0.26649 0.23295 0.17261 1.17417 0.81421 0.72074 0.75506 0.91189 0.90791 0.91899 0.16876 0.22722 0.23374 1.17438 0.81396 0.76097 0.55344 0.86521 0.79219 0.93217 0.02498 0.25619 0.23117 1.17444 0.81390 0.75188 0.57764 0.87166 0.82929 0.87531 0.07456 0.11408 -0.04419 1.17439 0.81405 0.75660 0.53862 0.84958 0.81386 0.94885 0.05786 0.08904 0.19516 1.17439 0.81402 0.75752 0.53906 0.88756 0.83471 0.88897 0.19284 0.15648 -0.02161 1.17446 0.81405 0.76322 0.38643 0.85048 0.80977 0.89853 -0.05560 0.06588 -0.16130 1.17440 0.81406 0.75343 0.55070 0.88065 0.83080 0.89813 0.22267 0.19869 0.03605 1.17440 0.81406 0.75325 0.55169 0.85845 0.82608 0.92556 0.10492 0.14942 0.21303 1.17419 0.81433 0.72356 0.73291 0.91750 0.90699 0.91027 0.21615 0.19685 0.20698 0.50838 0.25424 0.51542 0.23423 0.50879 0.25541 0.51063 0.25556 0.51460 0.24279 0.50788 0.25770 0.51030 0.24954 0.50770 0.25261 0.51516 0.23957 0.51213 0.24640 0.50707 0.25826 0.51204 0.24877 0.51533 0.25160 0.50664 0.25822 0.50544 0.22512 0.51598 0.26597 0.48684 0.22730 0.50747 0.21102 0.50660 0.21191 0.51433 0.24251 0.51449 0.24221 0.50548 0.25134 0.50916 0.26007 0.50954 0.26036 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 42 43 44 45 46 47 48 S O O N N C 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 H H H H 0.946559 -0.539263 -0.520431 0.013091 -0.471715 0.176182 0.133764 0.175159 0.087906 0.199759 0.202467 -0.869580 -0.861417 -0.871087 -0.857315 -0.832686 -0.404666 -0.038574 -0.238007 -0.223929 0.454065 -0.359575 -0.370856 -0.799740 0.237386 0.250351 0.235798 0.233808 0.242613 0.234422 0.240163 0.239684 0.245268 0.241474 0.234662 0.239186 0.233071 0.235139 0.269444 0.218051 0.285862 0.281513 0.281490 0.243157 0.243303 0.243180 0.230770 0.230093 0.00000 7.24487570e-01 2.07331544e+00 6.91641424e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8415 5.2698 1.7580 5.8526 -126.9996 -165.1409 -135.5645 -15.1070 -14.6336 -2.9373 15.5687 -22.5725 7.0038 -15.1070 -14.6336 -2.9373 6.3344 34.3422 108.7627 37.7622 111.5809 93.2281 19.9391 14.2594 53.4143 -5.2128 -11603.4363 -1832.7507 -2671.6505 -1020.4654 512.4481 -840.5517 -145.3241 557.1195 -108.9588 -2419.7772 -2494.8229 -769.6444 -86.3256 147.5813 -310.9882 0 -1394.8401835 9.571E-9 1.871E-5 11.5749468,-16.7821199,5.2071731,-11.2317186,-10.8797549,-2.1837745 C01[X(C19H24N2O2S1)] 0.7244876 2.0733154 0.6916414 @ 0.000010711 0.000020693 -0.000055844 0.000001631 0.000022449 0.000009123 0.000017120 0.000014170 0.000020519 -0.000076436 -0.000019065 0.000003551 0.000037669 -0.000027218 0.000102722 0.000023170 0.000014576 -0.000003793 0.000008049 0.000003066 -0.000008249 -0.000033881 -0.000029050 0.000002608 0.000001864 -0.000022403 -0.000004798 0.000009096 -0.000017846 0.000020494 -0.000034202 0.000008990 -0.000053055 -0.000004690 -0.000004651 -0.000003081 -0.000012062 -0.000008169 -0.000009077 0.000010565 0.000016451 -0.000016679 -0.000009816 -0.000007925 0.000019163 -0.000019761 0.000058194 0.000025331 0.000074008 0.000041598 -0.000004733 -0.000014583 -0.000018722 0.000004946 -0.000006425 0.000010828 -0.000000973 0.000002537 -0.000006783 -0.000017027 0.000004217 -0.000000671 0.000001702 -0.000002712 -0.000005604 -0.000000578 0.000001246 0.000003512 0.000009664 0.000001967 -0.000004846 -0.000007259 0.000000109 0.000006380 0.000002876 0.000002985 -0.000003818 0.000002039 -0.000003615 0.000010051 0.000000792 0.000000011 0.000008442 -0.000005193 0.000003514 0.000001319 0.000002576 -0.000003045 0.000003882 0.000000394 0.000006524 0.000005702 0.000011111 -0.000006605 -0.000000641 0.000003599 -0.000005417 0.000001442 0.000004235 -0.000001067 0.000007936 -0.000001297 0.000010984 -0.000000172 0.000005620 0.000009889 0.000001461 -0.000008157 0.000000043 -0.000016562 -0.000015774 0.000012669 -0.000021760 -0.000004479 -0.000004155 -0.000004236 -0.000009118 -0.000010463 -0.000018182 -0.000007750 -0.000000371 -0.000016822 -0.000017371 0.000003643 -0.000006637 0.000001201 0.000000343 -0.000002762 -0.000002027 -0.000000296 -0.000001263 0.000000096 -0.000001193 0.000001613 -0.000000434 -0.000000622 0.000001604 -0.000000219 -0.000001636 0.000001185 0.000001217 -0.000001509 0.000000264 0.000001386 320.2804999999998 AuxInfo=1/0/N:24,12,13,14,15,16,22,23,19,20,17,21,6,7,8,9,10,18,11,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)(22,23)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,23.1/rA:48SO1O1N2NC3C3C3C3C3C3CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s7;s8;s9s10;s6;s7;s8;s9;s10;s4s11;s1;s18;s18;;s19s21;s20s21;s21;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s5;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000277961 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H24N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.2804999999998 0 1 AuxInfo=1/0/N:24,12,13,14,15,16,22,23,19,20,17,21,6,7,8,9,10,18,11,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)(22,23)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,23.1/rA:48SO1O1N2NC3C3C3C3C3C3CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s7;s8;s9s10;s6;s7;s8;s9;s10;s4s11;s1;s18;s18;;s19s21;s20s21;s21;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s5;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1385.inp" -scrdir="/scratch/" chk=000277961-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 000277961 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 32 16 16 14 14 12 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 1 1 1 1 31.9720718 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 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 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 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| 0.000273 0.000064 0.087025 0.025032 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.240461e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2124.5864024938 296 684 296 92 92 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 48 48 48 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 0 0 0 0 0 0 0 320.2804999999998 AuxInfo=1/0/N:24,12,13,14,15,16,22,23,19,20,17,21,6,7,8,9,10,18,11,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)(22,23)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,23.1/rA:48SO1O1N2NC3C3C3C3C3C3CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s7;s8;s9s10;s6;s7;s8;s9;s10;s4s11;s1;s18;s18;;s19s21;s20s21;s21;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s5;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629025 0.000000 1.629853 2.853180 0.000000 2.764746 3.995141 3.145239 0.000000 1.965343 2.806072 2.968160 1.375117 0.000000 7.781264 9.112099 7.383835 5.216038 6.532942 0.000000 7.621107 8.785632 7.456850 4.922693 6.108148 1.429700 0.000000 6.786786 8.224289 6.247687 4.437594 5.803541 1.427303 2.477144 0.000000 6.412635 7.484671 6.429035 3.697319 4.783762 2.466429 1.421931 2.854881 0.000000 5.386556 6.805125 4.944895 3.032638 4.394247 2.476826 2.871736 1.424630 2.493996 0.000000 5.148222 6.360876 5.062207 2.472371 3.718772 2.848930 2.474891 2.465558 1.438425 1.436383 0.000000 9.238381 10.603466 8.752342 6.715628 8.045473 1.524109 2.562617 2.549266 3.864177 3.864948 4.372738 0.000000 8.962963 10.018802 8.872708 6.252038 7.332919 2.557220 1.526410 3.870649 2.560385 4.395975 3.877414 2.958129 0.000000 7.445368 8.978796 6.679424 5.439469 6.792593 2.558139 3.873323 1.524629 4.379192 2.545952 3.861015 2.941071 5.113460 0.000000 6.722990 7.525895 7.036991 4.130059 4.872324 3.864108 2.554552 4.379894 1.528495 3.892555 2.572949 5.109918 2.964045 5.902853 0.000000 4.532348 6.073249 3.822767 2.854979 4.093623 3.859281 4.388894 2.542556 3.895894 1.519460 2.579844 5.088215 5.910770 2.918916 5.152384 0.000000 3.954551 5.008351 4.175259 1.325327 2.333122 4.317969 3.793993 3.832044 2.484569 2.546533 1.470926 5.842015 5.037909 5.092264 2.887530 3.017761 0.000000 1.873676 2.868417 2.843585 3.494898 2.969507 8.253427 8.225500 7.182244 7.099261 5.878468 5.818660 9.638186 9.611262 7.669860 7.486240 4.926614 4.815373 0.000000 2.821347 3.150402 4.098168 4.420697 3.644181 9.278364 9.127911 8.302208 7.937256 7.001468 6.774803 10.676426 10.434679 8.867895 8.117435 6.191761 5.676693 1.403753 0.000000 2.821667 4.104414 3.099204 3.833659 3.794034 7.893397 8.099392 6.698562 7.150964 5.538733 5.806034 9.165099 9.554976 6.935920 7.789278 4.407015 5.111847 1.402945 2.474566 0.000000 4.670725 5.435820 5.404429 5.687940 5.428086 9.647835 9.780666 8.565262 8.824692 7.501817 7.637366 10.858530 11.144067 8.796396 9.268966 6.568787 6.919030 2.797217 2.467793 2.467468 0.000000 4.131960 4.538380 5.223349 5.437562 4.857195 9.922400 9.861951 8.926221 8.758064 7.731169 7.620794 11.240383 11.169323 9.365859 8.991523 6.902300 6.673989 2.407421 1.411449 2.836045 1.421034 0.000000 4.132730 5.238457 4.492794 4.978092 4.969568 8.657655 8.930313 7.477220 8.061128 6.453527 6.784919 9.834409 10.362315 7.586256 8.699998 5.380844 6.206691 2.407389 2.836151 1.412106 1.419922 2.445009 0.000000 6.188216 6.906120 6.874067 7.048088 6.862711 10.622131 10.817796 9.563741 9.949607 8.625100 8.826112 11.731913 12.146551 9.683166 10.406277 7.733560 8.222057 4.314611 3.855739 3.856949 1.517587 2.552135 2.553237 0.000000 9.554985 10.930174 8.892405 7.178724 8.509688 2.188793 3.304975 2.873313 4.537606 4.219753 4.898082 1.106679 3.701361 2.896552 5.837074 5.269266 6.341404 10.048660 11.173445 9.527872 11.363363 11.779725 10.251966 12.271525 0.000000 9.953990 11.245320 9.563563 7.335927 8.616359 2.193652 2.675189 3.478758 4.091352 4.668544 4.905731 1.099012 2.453818 4.033882 5.088596 6.005324 6.340116 10.404111 11.380036 10.019232 11.651936 11.964211 10.694282 12.521923 1.779955 0.000000 9.538687 10.974516 9.076683 7.056642 8.410394 2.181713 3.295251 2.859782 4.492168 4.212164 4.866030 1.106693 3.740267 2.890364 5.747180 5.296999 6.321184 9.729827 10.738687 9.137600 10.673848 11.169943 9.660268 11.425081 1.776968 1.772650 0.000000 9.628680 10.701591 9.383467 6.983647 8.094686 2.783549 2.180806 4.144814 3.361481 4.866857 4.550897 2.760567 1.104476 5.199954 3.884046 6.334587 5.768685 10.361031 11.264324 10.251354 11.960636 12.028949 11.097779 12.981269 3.239637 2.084546 3.690564 0.000000 8.960061 9.865145 8.993839 6.298191 7.227750 3.471496 2.192872 4.654367 2.687075 4.915279 4.105656 4.035057 1.100039 6.005281 2.512415 6.404372 5.014898 9.723441 10.468059 9.824170 11.388033 11.276459 10.688684 12.442996 4.713046 3.521818 4.834244 1.766986 0.000000 9.570622 10.661433 9.562127 6.814104 7.905466 2.987603 2.199104 4.325555 3.221739 4.957346 4.504175 3.089882 1.108091 5.454117 3.523864 6.466018 5.673135 10.042672 10.796341 9.932817 11.339937 11.418373 10.615541 12.234481 4.001190 2.418391 3.598997 1.779698 1.780948 0.000000 7.107341 8.699420 6.372805 5.304332 6.620880 3.371613 4.580970 2.184508 4.881684 2.778937 4.150445 3.839403 5.898428 1.104324 6.362879 2.721248 5.209940 7.090882 8.270526 6.217548 7.960344 8.644450 6.733292 8.764674 3.920149 4.914502 3.567298 6.117401 6.762030 6.148624 0.000000 7.492963 8.996705 6.518800 5.729161 7.026846 3.205348 4.460026 2.188568 4.909755 2.961462 4.298946 3.537601 5.675616 1.108140 6.429395 3.037540 5.420457 7.879425 9.160859 7.148303 9.185168 9.739922 7.901684 10.140323 3.165213 4.603346 3.675402 5.617579 6.511963 6.162894 1.777176 0.000000 8.511248 10.044022 7.776734 6.414404 7.782050 2.681082 4.102760 2.192174 4.897522 3.464984 4.646203 2.460147 5.102904 1.100068 6.389505 4.000020 5.977709 8.673196 9.832773 7.904323 9.640657 10.262862 8.457453 10.432322 2.346046 3.534197 2.150176 5.069355 6.103174 5.291398 1.777273 1.775917 0.000000 7.712718 8.510335 8.074958 5.088845 5.829869 4.087539 2.707750 4.861948 2.183832 4.623147 3.434578 5.104525 2.612160 6.350514 1.101793 5.977364 3.901826 8.347381 8.903693 8.611956 9.933781 9.685004 9.420666 10.978163 5.939343 4.880104 5.682790 3.624157 2.041533 2.901034 6.835990 6.978190 6.675071 0.000000 6.936109 7.586232 7.196583 4.541456 5.132918 4.424043 3.105726 4.959199 2.203674 4.447075 3.136226 5.620979 3.305816 6.470896 1.108982 5.638626 3.262177 7.936203 8.585396 8.340966 9.942343 9.575748 9.359952 11.157505 6.208014 5.540596 6.398721 4.018682 2.614269 4.056108 7.025745 6.845774 6.984823 1.778375 0.000000 6.084099 6.798767 6.626751 3.607482 4.152760 4.597594 3.425035 4.871943 2.192155 4.131856 2.732990 5.927980 3.983943 6.361787 1.102012 5.185274 2.551187 6.759465 7.258640 7.183878 8.501552 8.124520 8.058580 9.638111 6.688912 5.997657 6.451103 4.950121 3.562675 4.409325 6.655623 6.921062 6.941175 1.763105 1.785231 0.000000 5.286082 6.831856 4.307551 3.917162 5.095848 4.067854 4.875398 2.666419 4.645879 2.178987 3.465708 5.056282 6.358051 2.473723 6.010872 1.101320 4.053930 5.645754 6.969472 4.951375 7.142978 7.614523 5.849211 8.237347 5.032531 6.064393 5.214220 6.622761 6.960731 6.916546 2.252623 2.291982 3.556798 6.794424 6.449587 6.161675 0.000000 4.305372 5.911519 3.818185 2.813358 3.972283 4.432615 4.938979 3.139160 4.378666 2.179331 3.058827 5.627063 6.457334 3.393315 5.532695 1.107404 3.303374 4.282378 5.492053 3.598546 5.598602 6.042634 4.416621 6.694892 5.933533 6.543391 5.653047 6.996452 6.958465 6.871439 2.856925 3.717524 4.395475 6.294828 6.158616 5.392334 1.788224 0.000000 3.690175 5.164865 2.866181 2.381192 3.424118 4.592491 4.896163 3.399874 4.171129 2.187003 2.777625 5.905876 6.382644 3.899183 5.234028 1.101707 2.726958 4.418761 5.723964 4.123003 6.448790 6.609747 5.302442 7.746745 6.041239 6.759793 6.239539 6.809874 6.721985 7.048367 3.783503 3.832826 4.990920 6.184114 5.557949 5.173371 1.786116 1.756666 0.000000 4.336598 5.069203 4.730175 2.100224 2.553274 4.878425 4.071870 4.641605 2.676416 3.478198 2.200414 6.376860 5.069651 5.996222 2.509611 4.061697 1.106117 5.398049 6.106322 5.912242 7.616213 7.192979 7.031135 8.943362 6.888114 6.724059 6.963606 5.812536 4.806692 5.761981 6.218851 6.289310 6.829070 3.569321 2.602620 2.078029 5.054250 4.404105 3.663072 0.000000 2.437440 2.750420 3.373367 2.088193 1.051122 6.882334 6.307599 6.281867 4.935452 4.894918 4.043184 8.405204 7.414476 7.367181 4.806581 4.737900 2.581892 3.791556 4.341301 4.733030 6.341548 5.638612 5.942249 7.788654 8.837295 8.897586 8.884229 8.140968 7.172179 8.070018 7.322675 7.531304 8.349530 5.799287 4.847913 4.107136 5.708558 4.803881 3.964946 2.368176 0.000000 2.931201 2.702114 4.421628 4.663237 3.619181 9.727282 9.431998 8.840337 8.154966 7.487415 7.076434 11.175456 10.665891 9.536543 8.150095 6.790499 5.832753 2.175453 1.094519 3.457081 3.468140 2.195454 3.930269 4.746022 11.689097 11.815907 11.317834 11.513910 10.586853 11.064442 9.027576 9.813426 10.515764 8.943651 8.520918 7.232056 7.630187 6.203235 6.218439 6.068372 4.085157 0.000000 2.928568 4.407723 2.628182 3.636492 3.877838 7.270389 7.605469 5.992544 6.757269 4.883375 5.353936 8.499365 9.103578 6.110476 7.565876 3.590409 4.827576 2.172664 3.455800 1.094470 3.468797 3.930031 2.197905 4.749416 8.764706 9.406646 8.498456 9.710334 9.440600 9.538766 5.410981 6.218502 7.108383 8.426336 8.081989 7.098670 3.996749 2.873220 3.313130 5.719140 4.785992 4.343819 0.000000 4.990548 5.132987 6.198125 6.298416 5.611792 10.809225 10.673231 9.875262 9.539205 8.682873 8.478281 12.130202 11.921957 10.363855 9.647155 7.930947 7.485445 3.403731 2.169396 3.932034 2.180685 1.096015 3.438907 2.754921 12.717171 12.810708 12.047812 12.823935 11.977255 12.128523 9.645617 10.777251 11.237462 10.287343 10.230631 8.717163 8.675205 7.068963 7.638323 7.912404 6.306335 2.524916 5.025938 0.000000 4.991419 6.205813 5.079365 5.581358 5.783134 8.662969 9.097916 7.433354 8.374779 6.569908 7.103478 9.718447 10.545858 7.332930 9.158203 5.447241 6.731768 3.403481 3.932052 2.169928 2.179515 3.438949 1.095916 2.756999 10.093280 10.627222 9.446066 11.231340 10.976004 10.752838 6.386468 7.648178 8.135637 9.839760 9.867869 8.606162 5.745012 4.442093 5.536778 7.648251 6.782982 5.026107 2.528522 4.345623 0.000000 6.651357 7.433381 7.404127 7.113436 7.025572 10.370580 10.535967 9.407118 9.718012 8.547303 8.702395 11.430789 11.797301 9.569510 10.134324 7.815399 8.187396 4.806790 4.332260 4.357416 2.171976 3.061967 3.096183 1.107285 12.045895 12.168888 11.066390 12.669123 12.104457 11.791915 8.655391 10.136287 10.243684 10.608636 10.957129 9.362739 8.366948 6.741835 7.943795 8.904534 7.974056 5.178178 5.216996 3.160279 3.218630 0.000000 6.677438 7.163332 7.478821 7.789544 7.441100 11.614111 11.743931 10.571602 10.812572 9.579810 9.699018 12.759912 13.053824 10.738042 11.173401 8.686399 8.988788 4.836314 4.113691 4.610691 2.180298 2.723856 3.420539 1.103852 13.310300 13.531119 12.477542 13.912593 13.294671 13.150531 9.836208 11.177236 11.506374 11.750078 11.889469 10.346954 9.217973 7.675240 8.618477 9.632493 8.296884 4.836668 5.569733 2.523881 3.739254 1.780252 0.000000 6.679607 7.511969 7.130819 7.539641 7.478961 10.812274 11.146610 9.683034 10.371851 8.832719 9.202520 11.841950 12.515428 9.628328 10.964610 7.841126 8.713579 4.837713 4.621226 4.105005 2.180800 3.434352 2.709299 1.103593 12.316924 12.688413 11.478278 13.294441 12.892843 12.602458 8.647815 10.039202 10.345599 11.548457 11.728123 10.270423 8.206143 6.795232 7.917290 9.517867 8.436197 5.583395 4.825371 3.760302 2.495244 1.780754 1.787704 0.000000 C19H24N2O2S 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 0 0 0 0 0 0 0 320.2804999999998 AuxInfo=1/0/N:24,12,13,14,15,16,22,23,19,20,17,21,6,7,8,9,10,18,11,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)(22,23)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,23.1/rA:48SO1O1N2NC3C3C3C3C3C3CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s7;s8;s9s10;s6;s7;s8;s9;s10;s4s11;s1;s18;s18;;s19s21;s20s21;s21;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s5;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3600101 0.0968350 0.0883602 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= 19306 NPrTT= 96716 LenC2= 15648 LenP2D= 47017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.15D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 282 283 283 283 283 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1394.02197970807 -1393.39892894625 0.623050761814 -1394.25788168002 -0.858952733764 -1394.28615272820 -0.028271048182 -1394.73953771311 -0.453384984911 -1394.76557090640 -0.026033193290 -1394.81824747964 -0.052676573241 -1394.83715121052 -0.018903730877 -1394.83967374439 -0.002522533870 -1394.84009292290 -0.000419178514 -1394.84016394711 -0.000071024205 -1394.84016987938 -0.000005932270 -1394.84010450026 0.000065379115 -1394.84011174459 -0.000007244328 -1394.84010639829 0.000005346294 -1394.84011228804 -0.000005889749 -1394.84011270178 -0.000000413736 -1394.84011272103 -0.000000019255 -1394.84011272257 -0.000000001532 -1394.84011272284 -0.000000000276 -1394.84011272281 0.000000000035 -1394.84011272284 -0.000000000035 -1394.84011272 22 1.388740313042e+03 -7.514181577558e+03 2.606014749300e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 939524096 MDV= 939343111 LenX= 939343111 LenY= 939255054 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523316 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= 680000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 1.29D+03 2.62D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 3.38D+02 4.00D+00. 144 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 1.76D+00 1.99D-01. 144 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 9.04D-04 2.74D-03. 89 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 8.09D-08 2.36D-05. 10 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 9.84D-12 2.45D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 2.79D-15 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 678 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 424.821 20.147 267.318 -0.420 19.513 197.316 754.590 105.066 545.540 -9.471 70.326 419.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6678.400S 2018-03-26T00:25:18.000+02:00 -88.28996 -18.76767 -18.76591 -14.06050 -14.04105 -9.95874 -9.94393 -9.94015 -9.93442 -9.93375 -9.92644 -9.92612 -9.91320 -9.91148 -9.91040 -9.90920 -9.90807 -9.90728 -9.90494 -9.89384 -9.89109 -9.89076 -9.88659 -9.87161 -7.88177 -5.90179 -5.89978 -5.89876 -0.97316 -0.92696 -0.87947 -0.80735 -0.78823 -0.75189 -0.73180 -0.72113 -0.70506 -0.70049 -0.66246 -0.65512 -0.64735 -0.62816 -0.61490 -0.60077 -0.57448 -0.57383 -0.55908 -0.53765 -0.51044 -0.49775 -0.48509 -0.47115 -0.45073 -0.44126 -0.43341 -0.42532 -0.41506 -0.40470 -0.39920 -0.39357 -0.39233 -0.38942 -0.38402 -0.37485 -0.37127 -0.36861 -0.35886 -0.35619 -0.35450 -0.35337 -0.34901 -0.34352 -0.34048 -0.33736 -0.33341 -0.33081 -0.32436 -0.32186 -0.31101 -0.29347 -0.28726 -0.28216 -0.26560 -0.25079 -0.25017 -0.24326 -0.24192 -0.23931 -0.22923 -0.22483 -0.19714 -0.18715 -0.10748 -0.07592 -0.06372 -0.05942 -0.02521 -0.02416 -0.00013 0.00721 0.01756 0.06733 0.07578 0.07804 0.07989 0.08545 0.09074 0.09913 0.09998 0.10344 0.11462 0.11895 0.12228 0.12700 0.12924 0.13519 0.13959 0.14386 0.14474 0.14825 0.15104 0.15705 0.16264 0.16558 0.16827 0.17183 0.17754 0.18127 0.18552 0.18973 0.19413 0.19459 0.20059 0.21029 0.22247 0.22521 0.23079 0.23437 0.24581 0.25196 0.25905 0.26375 0.27068 0.27515 0.28054 0.28764 0.29271 0.29616 0.30095 0.30407 0.30891 0.31244 0.31754 0.32222 0.32564 0.32655 0.32957 0.33548 0.34003 0.34558 0.34830 0.35127 0.36225 0.36588 0.37351 0.37817 0.38338 0.38763 0.39631 0.39952 0.40475 0.40607 0.40921 0.41492 0.42403 0.42745 0.43485 0.43816 0.44141 0.44968 0.45727 0.46581 0.47397 0.47841 0.48332 0.49310 0.49603 0.50452 0.51031 0.51652 0.52286 0.52510 0.53444 0.54491 0.56713 0.59559 0.60600 0.61189 0.61381 0.61597 0.61724 0.62752 0.63862 0.65337 0.66502 0.66950 0.69100 0.70071 0.72250 0.73759 0.75476 0.76096 0.76799 0.78099 0.79574 0.81517 0.82755 0.83204 0.84325 0.87724 0.88011 0.88940 0.90101 0.91275 0.92674 0.93835 0.96081 0.97235 0.98549 0.99461 0.99556 0.99916 1.01549 1.01681 1.03056 1.03954 1.05475 1.07162 1.07638 1.08379 1.10333 1.10696 1.11277 1.11893 1.13046 1.15063 1.15535 1.16384 1.17468 1.18918 1.19839 1.20306 1.21607 1.22784 1.23787 1.25917 1.28287 1.29054 1.31594 1.34171 1.34428 1.35305 1.38645 1.42407 1.44413 1.45903 1.49459 1.56216 5.07386 5.08519 5.14137 7.39667 22.27301 22.32250 22.51239 22.55400 22.57219 22.59587 22.60017 22.61956 22.63392 22.63706 22.64015 22.65096 22.65877 22.67460 22.68790 22.72444 22.75025 22.76474 22.87939 31.39446 31.51257 41.43172 41.44265 191.63699 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 42 43 44 45 46 47 48 S O O N N C 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 H H H H 0.946695 -0.539325 -0.520497 0.013104 -0.471727 0.175927 0.134201 0.175058 0.088315 0.199342 0.202368 -0.869505 -0.861509 -0.871018 -0.857355 -0.832673 -0.404781 -0.038421 -0.238020 -0.223842 0.454155 -0.359558 -0.370980 -0.799698 0.237381 0.250363 0.235790 0.233826 0.242616 0.234436 0.240139 0.239655 0.245241 0.241478 0.234670 0.239169 0.233066 0.235129 0.269495 0.218087 0.285866 0.281510 0.281368 0.243132 0.243325 0.243164 0.230757 0.230081 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 22 23 24 S O O N N C C C C C C C C C C C C C C C C C C C 0.946695 -0.539325 -0.520497 0.013104 -0.185861 0.175927 0.134201 0.175058 0.088315 0.199342 0.202368 -0.145971 -0.150632 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -50.2305 5.9476 11.3279 26.4717 30.6184 46.8367 49.1579 78.6228 90.1629 94.1953 106.2199 125.2160 134.7259 135.3163 146.7910 160.5410 169.5566 177.2250 203.2069 210.8516 224.2864 266.3996 278.9218 293.4478 318.4023 339.8906 357.2253 365.8615 374.9508 386.9750 389.5917 408.2220 409.4697 416.0052 425.1722 443.3031 451.4456 478.9177 501.2033 515.6310 559.5102 584.1805 586.6723 587.3320 615.9703 621.6219 682.2854 709.2916 761.4784 773.6064 776.8316 801.6261 818.4287 828.4758 848.6635 855.1884 916.6620 941.5873 963.8914 977.6412 983.3007 989.7265 989.9952 992.3853 999.7628 1004.1439 1017.0853 1031.4651 1041.8084 1046.6951 1049.5400 1054.5328 1055.4018 1068.6229 1077.3315 1091.7510 1118.7642 1119.8953 1185.1017 1218.2864 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