Gaussian 09 GINC-KIMIK2029 CBGUSER 000276103 EM64L-G09RevD.01 19-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 288.2154999999998 0 1 AuxInfo=1/0/N:23,22,13,15,11,12,7,18,19,16,17,6,8,9,20,14,5,10,21,4,3,2,1/E:(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,19.3,22.1/rA:45OO1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s4s5;s7;s3s9;s9;s10;s11;s4;s12s13;s14;s14;s16;s17;s18s19;s1s2s20;s1;s22;s5;s6;s6;s7;s7;s8;s8;s3;s4;s11;s12;s13;s15;s16;s17;s18;s19;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4173.inp" -scrdir="/scratch/" chk=000276103.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 000276103 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 22 22 22 23 23 23 21 22 21 5 10 31 8 14 32 6 8 24 7 25 26 9 27 28 29 30 10 11 12 13 33 15 34 15 35 16 17 36 18 37 19 38 20 39 20 40 21 23 41 42 43 44 45 1.3826 1.4615 1.2131 1.4939 1.4393 1.0259 1.4815 1.4086 1.025 1.541 1.5487 1.1263 1.5338 1.1052 1.1063 1.5031 1.1117 1.1093 1.1146 1.1154 1.413 1.4012 1.4091 1.3962 1.0893 1.3937 1.088 1.3995 1.0875 1.4155 1.4196 1.0891 1.3885 1.0873 1.3873 1.0869 1.4071 1.095 1.4075 1.0947 1.4703 1.5151 1.1049 1.1049 1.0955 1.1009 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 5 5 10 8 8 14 3 3 3 6 6 8 5 5 5 7 7 25 6 6 6 9 9 27 4 4 4 5 5 29 7 7 10 3 3 9 9 9 13 10 10 15 11 11 15 4 4 16 12 12 13 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 1 1 2 1 1 1 23 23 41 22 22 22 43 43 44 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 10 31 31 14 32 32 6 8 24 8 24 24 7 25 26 25 26 26 9 27 28 27 28 28 5 29 30 29 30 30 10 11 11 9 12 12 13 33 33 15 34 34 15 35 35 16 17 17 13 36 36 18 37 37 19 38 38 20 39 39 20 40 40 19 21 21 2 20 20 23 41 42 41 42 42 43 44 45 44 45 45 117.6517 115.5581 112.5284 111.3414 120.3371 112.5867 115.4197 112.1603 109.7229 105.9289 111.1153 108.6699 109.0659 109.1855 110.714 110.6785 109.9607 110.1089 106.1631 112.2266 109.9603 109.5508 108.9603 110.2463 105.6873 112.7591 107.3349 109.8958 111.2102 109.8435 105.522 121.0954 119.8972 119.0073 122.7006 117.1023 120.154 120.7454 119.672 119.5818 119.7856 119.9713 120.2324 119.9604 120.0084 120.0311 122.0616 118.1324 119.6225 120.3289 119.7551 119.9155 119.815 120.2503 119.9299 119.8387 120.2647 119.895 120.5697 120.3408 119.0894 120.4985 120.3576 119.1433 119.65 118.4457 121.9042 120.9671 110.7462 128.2836 109.8086 100.8441 108.6361 113.3023 112.5593 110.9803 111.5648 110.9346 111.5261 107.5569 107.9793 107.0702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 22 22 21 21 21 10 10 10 31 31 31 5 5 31 31 14 14 14 32 32 32 8 8 32 32 3 3 3 8 8 8 24 24 24 3 3 3 6 6 6 24 24 24 5 5 5 25 25 25 26 26 26 6 6 27 27 28 28 7 7 11 11 7 7 10 10 3 3 9 9 9 9 33 33 10 10 34 34 11 11 35 35 4 4 17 17 4 4 16 16 14 14 37 37 14 14 38 38 16 16 39 39 17 17 40 40 18 18 19 19 1 1 1 41 41 41 42 42 42 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 22 22 22 5 5 5 5 5 5 10 10 10 10 8 8 8 8 8 8 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 2 20 23 41 42 6 8 24 6 8 24 9 12 9 12 5 29 30 5 29 30 16 17 16 17 7 25 26 7 25 26 7 25 26 4 29 30 4 29 30 4 29 30 9 27 28 9 27 28 9 27 28 10 11 10 11 10 11 3 12 3 12 13 33 13 33 15 34 15 34 15 35 15 35 13 36 13 36 12 36 12 36 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 19 21 19 21 18 21 18 21 1 2 1 2 43 44 45 43 44 45 43 44 45 1.9784 -178.6092 78.5423 -161.6491 -44.9484 39.2312 163.234 -79.1731 -90.1952 33.8076 151.4005 -6.8762 170.7369 123.1257 -59.2612 84.6916 -152.4917 -38.2176 -56.7625 66.0541 -179.6718 23.1412 -161.8029 163.5716 -21.3726 -60.0612 178.7401 61.2993 176.7159 55.5172 -61.9236 56.7091 -64.4896 178.0695 70.2355 -50.3884 -166.8261 -165.1542 74.2219 -42.2157 -45.3828 -166.0067 77.5557 48.087 -73.3685 170.8946 169.7427 48.2872 -67.4497 -73.6186 164.9259 49.1889 -17.7463 162.1217 104.2803 -75.8516 -140.1604 39.7077 -4.2342 178.2232 175.8966 -1.646 -178.8974 0.7855 0.9735 -179.3437 -176.4139 2.3988 1.2632 -179.9241 0.0883 179.9944 -179.5949 0.3113 -0.1875 179.5693 -178.997 0.7598 -0.4898 179.7538 179.6041 -0.1524 174.1761 -5.0291 -0.8082 179.9867 -174.331 5.2089 0.8493 -179.6109 0.4691 -179.6627 179.6768 -0.455 -0.5497 179.7122 179.9087 0.1707 -0.1637 179.8322 179.9664 -0.0377 0.2051 -179.7907 179.9463 -0.0495 -178.6953 0.6628 1.3005 -179.3413 171.2901 -68.8108 50.4476 59.3974 179.2964 -61.4452 -67.5498 52.3492 171.6076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 12974 LenP2D= 40259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.73D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00351 0.00491 0.00532 0.00588 0.00700 0.00836 0.00986 0.01170 0.01327 0.01407 0.01659 0.01735 0.01757 0.01910 0.01978 0.02002 0.02026 0.02036 0.02062 0.02088 0.02104 0.02105 0.02120 0.02129 0.02140 0.02145 0.02155 0.02460 0.03271 0.03341 0.04282 0.04498 0.04737 0.05068 0.05152 0.05421 0.05628 0.05686 0.05773 0.05821 0.05911 0.06407 0.07934 0.08273 0.09234 0.09717 0.10925 0.11656 0.13342 0.13438 0.13784 0.15494 0.15695 0.15748 0.15982 0.15998 0.16000 0.16003 0.16004 0.16009 0.16016 0.16037 0.16062 0.16144 0.17892 0.19605 0.21852 0.21972 0.22064 0.22423 0.22839 0.22974 0.23432 0.23791 0.24185 0.24549 0.24819 0.25052 0.25118 0.25920 0.27408 0.28077 0.29001 0.29596 0.30537 0.30893 0.31182 0.32166 0.32376 0.32509 0.32609 0.32662 0.32987 0.33098 0.33147 0.33177 0.33471 0.33793 0.34073 0.34231 0.34249 0.34286 0.34899 0.34932 0.35048 0.35090 0.35121 0.35177 0.35819 0.37615 0.38971 0.39504 0.40331 0.41346 0.41464 0.43589 0.43645 0.43885 0.43937 0.44475 0.45281 0.45658 0.45953 0.46636 0.47152 0.48484 0.50445 0.88468 RFO step: Lambda=-2.54869279D-08. 1 2 0.00138664 0.00000098 0.00000114 0.00000091 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.65801 2.81817 2.38110 2.77487 2.65434 1.93096 2.77657 2.63937 1.92721 2.91906 2.93302 2.10762 2.92100 2.09098 2.09341 2.88114 2.09746 2.09029 2.08885 2.09534 2.70287 2.66779 2.69057 2.67144 2.07499 2.66231 2.07453 2.67440 2.06896 2.69970 2.70306 2.07145 2.65265 2.06675 2.64764 2.07420 2.68266 2.06991 2.68832 2.06635 2.79752 2.89520 2.08299 2.08670 2.09038 2.08392 2.08605 2.02624 2.14064 2.02220 2.05792 2.18280 2.04393 2.03607 1.90986 1.90611 1.92932 1.93207 1.88803 1.89852 1.93085 1.91032 1.89953 1.92491 1.91420 1.88322 1.94720 1.90216 1.92023 1.91709 1.91981 1.85502 1.99387 1.88013 1.92420 1.88198 1.90209 1.87764 2.08592 2.12224 2.07496 2.10370 2.09577 2.08358 2.12649 2.06974 2.08693 2.10511 2.08403 2.09404 2.07561 2.10292 2.10465 2.13456 2.08123 2.06739 2.10048 2.08506 2.09764 2.09789 2.10266 2.08263 2.10948 2.08267 2.09104 2.11602 2.10313 2.06403 2.10456 2.10134 2.07729 2.07101 2.07017 2.14200 2.13801 1.95531 2.18984 1.93445 1.81059 1.89614 1.95460 1.93916 1.92423 1.91634 1.93082 1.93588 1.88879 1.88946 1.90143 0.02632 -3.12142 1.50596 -2.67646 -0.62933 0.60862 2.72604 -1.46898 -2.91356 -0.79614 1.29203 -0.14172 3.01764 -2.89540 0.26396 1.44483 -2.74809 -0.70392 -1.92031 0.16996 2.21413 -0.09833 3.04162 -3.01728 0.12267 -0.97242 -3.09701 1.13186 -3.07408 1.08452 -0.96980 1.13055 -0.99404 -3.04836 0.94525 -1.14398 3.10593 3.04914 0.95991 -1.07337 -1.16183 3.03212 0.99885 0.90020 -1.21972 3.03597 3.01618 0.89625 -1.13124 -1.19532 2.96794 0.94045 -0.43840 2.71522 1.67284 -1.45673 -2.57441 0.57921 0.04544 -3.11379 -3.10785 0.01610 3.11244 -0.02202 -0.01720 3.13152 3.11924 -0.01907 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0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00006 0.00000 0.00004 0.00010 0.00007 -0.00002 -0.00002 0.00001 0.00000 0.00005 -0.00005 0.00004 -0.00005 0.00016 -0.00002 -0.00004 0.00003 -0.00007 -0.00006 0.00004 0.00024 -0.00016 0.00001 -0.00012 0.00001 -0.00001 0.00002 0.00012 -0.00010 0.00000 -0.00003 0.00009 -0.00009 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00005 -0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00003 -0.00004 0.00001 0.00004 -0.00006 0.00002 -0.00023 0.00018 0.00003 0.00007 0.00000 -0.00003 0.00004 -0.00002 0.00005 -0.00005 0.00005 -0.00006 -0.00032 -0.00021 0.00188 0.00194 0.00201 0.00007 0.00002 -0.00002 0.00049 0.00044 0.00041 0.00008 0.00002 -0.00034 -0.00040 -0.00031 -0.00043 -0.00039 -0.00019 -0.00031 -0.00027 0.00049 0.00041 0.00037 0.00029 0.00013 0.00000 0.00011 0.00015 0.00003 0.00014 0.00021 0.00009 0.00020 -0.00045 -0.00040 -0.00030 -0.00046 -0.00041 -0.00031 -0.00047 -0.00042 -0.00033 -0.00055 -0.00074 -0.00080 -0.00045 -0.00064 -0.00070 -0.00055 -0.00075 -0.00080 0.00073 0.00059 0.00106 0.00092 0.00100 0.00086 -0.00051 -0.00045 -0.00038 -0.00031 0.00028 0.00025 0.00014 0.00011 0.00033 0.00025 0.00027 0.00019 0.00009 0.00006 0.00012 0.00008 -0.00004 0.00001 0.00004 0.00008 -0.00014 -0.00019 -0.00011 -0.00015 -0.00003 0.00005 0.00006 0.00013 0.00006 0.00007 -0.00003 -0.00002 0.00001 -0.00005 -0.00007 -0.00012 -0.00007 0.00006 -0.00008 0.00005 -0.00010 -0.00002 -0.00005 0.00004 0.00013 0.00004 0.00001 -0.00008 0.00007 0.00019 0.00016 0.00027 0.00044 0.00039 0.00033 0.00033 0.00028 0.00022 0.00032 0.00027 0.00021 2.65811 2.81807 2.38108 2.77479 2.65426 1.93093 2.77653 2.63929 1.92719 2.91908 2.93309 2.10762 2.92092 2.09097 2.09344 2.88123 2.09742 2.09032 2.08884 2.09534 2.70282 2.66783 2.69063 2.67141 2.07499 2.66227 2.07453 2.67443 2.06896 2.69969 2.70308 2.07145 2.65268 2.06676 2.64765 2.07421 2.68265 2.06990 2.68830 2.06634 2.79755 2.89522 2.08300 2.08669 2.09038 2.08396 2.08604 2.02629 2.14065 2.02224 2.05802 2.18287 2.04391 2.03604 1.90987 1.90611 1.92937 1.93202 1.88806 1.89847 1.93102 1.91030 1.89949 1.92494 1.91413 1.88316 1.94724 1.90239 1.92007 1.91710 1.91969 1.85503 1.99386 1.88015 1.92432 1.88188 1.90209 1.87761 2.08601 2.12215 2.07496 2.10371 2.09578 2.08357 2.12650 2.06971 2.08695 2.10513 2.08400 2.09405 2.07561 2.10294 2.10464 2.13461 2.08121 2.06736 2.10047 2.08508 2.09763 2.09790 2.10268 2.08260 2.10950 2.08264 2.09104 2.11600 2.10314 2.06404 2.10454 2.10133 2.07732 2.07104 2.07013 2.14201 2.13805 1.95525 2.18986 1.93423 1.81076 1.89617 1.95466 1.93915 1.92420 1.91638 1.93079 1.93593 1.88874 1.88951 1.90137 0.02600 -3.12163 1.50784 -2.67452 -0.62732 0.60868 2.72606 -1.46900 -2.91307 -0.79570 1.29243 -0.14164 3.01766 -2.89574 0.26356 1.44452 -2.74852 -0.70432 -1.92050 0.16965 2.21385 -0.09783 3.04203 -3.01691 0.12295 -0.97230 -3.09701 1.13197 -3.07393 1.08455 -0.96966 1.13076 -0.99395 -3.04816 0.94481 -1.14437 3.10563 3.04868 0.95950 -1.07368 -1.16230 3.03170 0.99852 0.89965 -1.22047 3.03517 3.01573 0.89561 -1.13194 -1.19587 2.96720 0.93965 -0.43767 2.71581 1.67390 -1.45581 -2.57341 0.58007 0.04493 -3.11424 -3.10822 0.01579 3.11272 -0.02177 -0.01706 3.13163 3.11957 -0.01882 -0.00452 3.14027 0.00662 -3.13567 3.14104 -0.00125 -0.00607 3.13923 3.13230 -0.00559 0.00513 -3.14019 -3.13577 0.00210 3.13394 -0.00659 -0.00594 3.13672 -3.13890 0.00014 0.00102 3.14007 0.00743 -3.13736 -3.13521 0.00318 0.00251 -3.14050 -3.13652 0.00365 -0.00382 3.13790 3.14090 -0.00056 -0.00116 3.14029 -3.14136 0.00009 -3.12365 0.01169 0.01809 -3.12976 3.06131 -1.13838 0.97364 1.04840 3.13190 -1.03928 -1.11196 0.97154 3.08355 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.008417 0.001387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.884961e-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 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 22 22 22 23 23 23 21 22 21 5 10 31 8 14 32 6 8 24 7 25 26 9 27 28 29 30 10 11 12 13 33 15 34 15 35 16 17 36 18 37 19 38 20 39 20 40 21 23 41 42 43 44 45 1.4066 1.4913 1.26 1.4684 1.4046 1.0218 1.4693 1.3967 1.0198 1.5447 1.5521 1.1153 1.5457 1.1065 1.1078 1.5246 1.1099 1.1061 1.1054 1.1088 1.4303 1.4117 1.4238 1.4137 1.098 1.4088 1.0978 1.4152 1.0948 1.4286 1.4304 1.0962 1.4037 1.0937 1.4011 1.0976 1.4196 1.0953 1.4226 1.0935 1.4804 1.5321 1.1023 1.1042 1.1062 1.1028 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 5 5 10 8 8 14 3 3 3 6 6 8 5 5 5 7 7 25 6 6 6 9 9 27 4 4 4 5 5 29 7 7 10 3 3 9 9 9 13 10 10 15 11 11 15 4 4 16 12 12 13 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 1 1 2 1 1 1 23 23 41 22 22 22 43 43 44 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 10 31 31 14 32 32 6 8 24 8 24 24 7 25 26 25 26 26 9 27 28 27 28 28 5 29 30 29 30 30 10 11 11 9 12 12 13 33 33 15 34 34 15 35 35 16 17 17 13 36 36 18 37 37 19 38 38 20 39 39 20 40 40 19 21 21 2 20 20 23 41 42 41 42 42 43 44 45 44 45 45 116.0949 122.6497 115.8638 117.9102 125.0654 117.1083 116.658 109.4269 109.212 110.5419 110.6994 108.1759 108.777 110.6296 109.4532 108.8353 110.2892 109.6757 107.9004 111.5662 108.9855 110.0213 109.8412 109.9971 106.285 114.2403 107.7234 110.2486 107.8295 108.9817 107.5809 119.5145 121.5954 118.8866 120.5331 120.079 119.3801 121.8388 118.5874 119.5726 120.6142 119.4061 119.9795 118.9238 120.4886 120.5876 122.3015 119.2457 118.4527 120.3487 119.4651 120.1859 120.2002 120.4738 119.326 120.8641 119.328 119.8078 121.239 120.5006 118.2601 120.5825 120.3977 119.0198 118.6602 118.6122 122.7276 122.4991 112.0311 125.4687 110.8361 103.7391 108.6408 111.9901 111.1054 110.2504 109.7983 110.6276 110.9178 108.2198 108.2582 108.9438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 22 22 21 21 21 10 10 10 31 31 31 5 5 31 31 14 14 14 32 32 32 8 8 32 32 3 3 3 8 8 8 24 24 24 3 3 3 6 6 6 24 24 24 5 5 5 25 25 25 26 26 26 6 6 27 27 28 28 7 7 11 11 7 7 10 10 3 3 9 9 9 9 33 33 10 10 34 34 11 11 35 35 4 4 17 17 4 4 16 16 14 14 37 37 14 14 38 38 16 16 39 39 17 17 40 40 18 18 19 19 1 1 1 41 41 41 42 42 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 21 21 22 22 22 5 5 5 5 5 5 10 10 10 10 8 8 8 8 8 8 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 2 20 23 41 42 6 8 24 6 8 24 9 12 9 12 5 29 30 5 29 30 16 17 16 17 7 25 26 7 25 26 7 25 26 4 29 30 4 29 30 4 29 30 9 27 28 9 27 28 9 27 28 10 11 10 11 10 11 3 12 3 12 13 33 13 33 15 34 15 34 15 35 15 35 13 36 13 36 12 36 12 36 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 19 21 19 21 18 21 18 21 1 2 1 2 43 44 45 43 44 45 43 44 1.508 -178.8441 86.2854 -153.35 -36.0581 34.8712 156.1906 -84.1664 -166.9347 -45.6153 74.0277 -8.1198 172.8982 -165.8943 15.1237 82.7826 -157.4537 -40.3318 -110.0255 9.7382 126.8601 -5.6337 174.272 -172.8773 7.0283 -55.7158 -177.4458 64.8506 -176.1317 62.1384 -55.5652 64.7755 -56.9545 -174.6581 54.159 -65.5451 177.9567 174.7029 54.9988 -61.4994 -66.5679 173.7279 57.2298 51.5777 -69.885 173.9481 172.8142 51.3516 -64.8153 -68.4868 170.0506 53.8837 -25.1185 155.5704 95.8465 -83.4647 -147.5028 33.186 2.6036 -178.4073 -178.0665 0.9226 178.3299 -1.2616 -0.9855 179.423 178.7193 -1.0928 -0.2745 179.9134 0.3738 -179.6642 179.9614 -0.0766 -0.3458 179.864 179.4653 -0.3249 0.3021 -179.9093 -179.6599 0.1287 179.5631 -0.3805 -0.3433 179.7131 -179.8492 0.0044 0.0602 179.9137 0.4252 -179.755 -179.6306 0.1892 0.1478 -179.9407 -179.7051 0.2064 -0.2133 179.7896 179.963 -0.0341 -0.0742 179.9227 -179.9869 0.01 -178.976 0.6593 1.0271 -179.3376 175.3746 -65.2468 55.7661 60.0499 179.4285 -59.5586 -63.7289 55.6497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2154999999998 AuxInfo=1/0/N:23,22,13,15,11,12,7,18,19,16,17,6,8,9,20,14,5,10,21,4,3,2,1/E:(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,19.3,22.1/rA:45OO1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s4s5;s7;s3s9;s9;s10;s11;s4;s12s13;s14;s14;s16;s17;s18s19;s1s2s20;s1;s22;s5;s6;s6;s7;s7;s8;s8;s3;s4;s11;s12;s13;s15;s16;s17;s18;s19;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260355 0.000000 8.666169 8.816390 0.000000 6.323395 6.491690 3.072541 0.000000 7.926840 7.754738 1.493936 2.523585 0.000000 9.003066 8.506000 2.518560 3.859452 1.540971 0.000000 9.674975 9.221752 2.969278 5.010476 2.506100 1.533789 0.000000 7.421006 7.232284 2.488370 1.481470 1.548720 2.548059 3.890990 0.000000 10.130804 9.991054 2.503077 5.255255 2.855612 2.521139 1.503139 4.341015 0.000000 9.693926 9.815612 1.439262 4.475886 2.481651 2.849737 2.539653 3.793775 1.412992 0.000000 11.228471 11.114528 3.763774 6.614204 4.250036 3.809471 2.514404 5.740987 1.401152 2.424847 0.000000 10.456627 10.817030 2.430045 5.365504 3.762573 4.243194 3.830157 4.913620 2.445938 1.409145 2.800518 0.000000 11.878290 11.992376 4.237029 7.237219 5.096031 4.930904 3.803711 6.527408 2.431636 2.800423 1.396212 2.422947 0.000000 4.962616 5.102384 4.095770 1.408555 3.315377 4.556475 5.588819 2.507337 5.991704 5.379523 7.311729 6.309531 8.009553 0.000000 11.521093 11.855269 3.714847 6.698406 4.897694 5.101026 4.314337 6.177369 2.811414 2.424727 2.420632 1.393708 1.399450 7.570022 0.000000 4.775691 4.292973 4.855077 2.470709 3.708360 4.568787 5.621928 2.951403 6.348210 6.028365 7.660408 7.139864 8.550018 1.415496 8.319970 0.000000 4.092971 4.838423 4.891373 2.425925 4.411935 5.777651 6.647374 3.772388 6.854685 6.112553 8.090060 6.826261 8.630529 1.419640 8.065467 2.450618 0.000000 3.649581 2.906193 6.098901 3.725685 4.973403 5.774573 6.686257 4.335749 7.450367 7.200066 8.695452 8.279753 9.594574 2.426137 9.407721 1.388539 2.807791 0.000000 2.705865 3.661393 6.127353 3.696092 5.514150 6.764772 7.562940 4.927099 7.883284 7.270000 9.073554 8.012586 9.665789 2.428921 9.184837 2.809730 1.387257 2.433212 0.000000 2.348099 2.417369 6.657160 4.212794 5.758622 6.774106 7.589544 5.165146 8.158475 7.761674 9.358201 8.679988 10.118700 2.808029 9.811328 2.428039 2.426407 1.407109 1.407499 0.000000 1.382580 1.213117 8.063591 5.682463 7.138091 8.068521 8.801451 6.598315 9.422533 9.105360 10.564545 10.016051 11.343742 4.277884 11.092055 3.756137 3.783509 2.472399 2.516020 1.470325 0.000000 1.461455 2.697355 10.093552 7.778068 9.332483 10.355490 10.978171 8.849421 11.466702 11.081881 12.521897 11.836573 13.179003 6.409145 12.859144 6.124446 5.549839 4.896666 4.163480 3.713530 2.433693 0.000000 2.435559 3.146914 10.931973 8.348905 10.117607 11.122120 11.895372 9.433319 12.451630 12.026922 13.584356 12.821769 14.277864 7.012711 13.921082 6.666391 6.218347 5.431100 4.876627 4.365430 3.111961 1.515060 0.000000 7.158619 7.015670 2.103323 2.674975 1.126300 2.180441 2.706822 2.192412 3.092386 2.864659 4.379507 4.076571 5.240809 3.004065 5.115356 3.312940 3.950633 4.398459 4.893598 5.089978 6.399499 8.528921 9.422540 0.000000 8.704205 7.949256 3.474199 4.065193 2.191107 1.105235 2.175190 2.768393 3.465390 3.913183 4.662340 5.317841 5.881233 4.513830 6.149372 4.187143 5.824302 5.294246 6.655984 6.441041 7.650152 10.002759 10.709248 2.551947 0.000000 9.831917 9.339559 2.799260 4.249383 2.191447 1.106286 2.177871 2.819366 2.892046 3.100189 4.082761 4.365781 5.105919 5.164827 5.216874 5.250189 6.420962 6.531527 7.498174 7.557303 8.892776 11.208517 11.894403 3.109889 1.768092 0.000000 9.118465 8.607168 3.510361 5.183578 2.862570 2.180008 1.111671 4.246088 2.140350 3.150595 2.919606 4.385100 4.208902 5.488785 4.800746 5.386051 6.462497 6.276682 7.215521 7.141090 8.245023 10.356269 11.345374 2.608830 2.444012 3.086744 0.000000 10.612138 10.004464 3.923014 5.950761 3.468462 2.172972 1.109303 4.708892 2.155002 3.365796 2.701463 4.532472 4.056058 6.547621 4.799776 6.458791 7.672106 7.503822 8.563284 8.498066 9.672458 11.888549 12.779453 3.761548 2.558899 2.444446 1.770095 0.000000 8.305776 8.167391 2.688234 2.102635 2.211312 2.935877 4.323858 1.114596 4.631812 3.965094 5.995524 4.952246 6.684494 3.358576 6.238850 3.890496 4.524534 5.273731 5.753526 6.076183 7.518466 9.741725 10.238068 3.121116 3.292868 2.773298 4.904572 5.016079 0.000000 7.305648 6.792818 3.444380 2.136233 2.194392 2.663801 4.106589 1.115381 4.889941 4.611644 6.276442 5.843265 7.220872 2.681809 7.033397 2.565693 4.088692 3.905935 5.031543 4.969769 6.321407 8.680303 9.180591 2.649670 2.421691 2.960239 4.358642 4.781778 1.775326 0.000000 9.140925 9.340222 1.025857 3.138990 2.111541 3.006001 3.676460 2.556149 3.194396 2.049026 4.381171 2.699299 4.718292 4.387793 4.034674 5.241610 5.186057 6.552796 6.508272 7.108972 8.556577 10.591470 11.331926 2.948868 3.948172 2.926733 4.374441 4.491736 2.321926 3.576525 0.000000 6.650473 7.112151 2.772666 1.024983 2.752391 4.229678 5.208514 2.100425 5.155939 4.155625 6.445170 4.813474 6.880265 2.067380 6.175029 3.344549 2.570140 4.489075 3.949861 4.739973 6.193876 8.110654 8.747489 2.911943 4.658676 4.574966 5.433817 6.203191 2.466219 3.010724 2.754072 0.000000 11.705414 11.424396 4.654470 7.342239 4.888034 4.178597 2.713205 6.381278 2.158905 3.414012 1.089287 3.889772 2.153501 7.945685 3.405334 8.127742 8.783333 9.097176 9.683350 9.835657 10.974012 12.951474 14.030050 4.949098 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23.5924 -64.3589 28.6954 -68.7164 -2814.2653 -2693.5345 -390.0248 64.3435 66.5327 -19.9073 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 0 288.2154999999998 AuxInfo=1/0/N:23,22,13,15,11,12,7,18,19,16,17,6,8,9,20,14,5,10,21,4,3,2,1/E:(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,19.3,22.1/rA:45OO1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s4s5;s7;s3s9;s9;s10;s11;s4;s12s13;s14;s14;s16;s17;s18s19;s1s2s20;s1;s22;s5;s6;s6;s7;s7;s8;s8;s3;s4;s11;s12;s13;s15;s16;s17;s18;s19;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338914 0.000000 8.509288 8.352758 0.000000 6.421697 6.527480 2.916150 0.000000 8.146865 7.688097 1.468398 2.537790 0.000000 9.523802 8.852753 2.459906 3.877550 1.544699 0.000000 10.341441 9.570417 2.897926 5.072562 2.541229 1.545726 0.000000 7.567562 7.304451 2.462742 1.469298 1.552087 2.547536 3.917949 0.000000 10.530703 10.023440 2.461707 5.232882 2.928682 2.538954 1.524634 4.356928 0.000000 9.645580 9.422466 1.404614 4.319101 2.520835 2.863779 2.553205 3.769519 1.430298 0.000000 11.739846 11.225237 3.737165 6.594853 4.339521 3.831805 2.563756 5.755915 1.411735 2.447368 0.000000 10.131558 10.145892 2.450460 5.141230 3.813164 4.270173 3.858032 4.884906 2.463957 1.423787 2.810862 0.000000 12.145657 11.840683 4.253310 7.165890 5.203856 4.975945 3.871202 6.545576 2.469224 2.848976 1.413668 2.449997 0.000000 5.065866 5.150195 3.858288 1.396693 3.371235 4.770191 5.853844 2.543141 6.086782 5.207302 7.439094 5.989369 8.010736 0.000000 11.383071 11.328625 3.740239 6.528054 4.979704 5.141132 4.367503 6.167386 2.843156 2.460688 2.436505 1.408832 1.415229 7.362323 0.000000 4.854181 4.303026 4.360733 2.474716 3.527322 4.749087 5.730485 3.006576 6.218411 5.599983 7.565656 6.549638 8.296282 1.428617 7.837217 0.000000 4.180322 4.888950 4.864154 2.439034 4.662321 6.117469 7.147146 3.825232 7.205514 6.163664 8.500068 6.702206 8.903629 1.430396 8.083574 2.456451 0.000000 3.704968 2.899732 5.614224 3.745743 4.853773 6.049259 6.913417 4.408519 7.394314 6.783465 8.688933 7.645893 9.380232 2.455381 8.899636 1.403724 2.816570 0.000000 2.779274 3.718288 6.010854 3.725623 5.728302 7.168852 8.119964 5.002214 8.235967 7.251647 9.507267 7.773661 9.915733 2.462772 9.113045 2.830295 1.401073 2.444632 0.000000 2.394177 2.438020 6.349912 4.254945 5.827113 7.159113 8.036186 5.257739 8.338108 7.542996 9.610660 8.217054 10.151562 2.858661 9.504497 2.460203 2.452538 1.419600 1.422597 0.000000 1.406556 1.260024 7.732918 5.734872 7.200770 8.489813 9.287935 6.700251 9.614829 8.864361 10.844346 9.501241 11.373526 4.338323 10.740866 3.795872 3.824791 2.493910 2.548042 1.480386 0.000000 1.491312 2.753624 9.929934 7.898640 9.546009 10.892142 11.660280 9.008064 11.874082 11.026943 13.053140 11.495088 13.453835 6.531188 12.708017 6.205484 5.670742 4.948406 4.269753 3.768951 2.459211 0.000000 2.489307 3.340687 10.817258 8.531322 10.298467 11.576377 12.470133 9.593059 12.809507 11.998665 14.052717 12.563879 14.540342 7.183600 13.826935 6.827635 6.358038 5.578273 5.003917 4.490775 3.234239 1.532074 0.000000 7.549554 6.884512 2.132934 2.847219 1.115302 2.169056 2.801597 2.183409 3.302653 3.014941 4.649152 4.251879 5.537042 3.211292 5.361340 2.977184 4.516578 4.159361 5.365198 5.236240 6.513364 8.885571 9.686130 0.000000 9.491186 8.611018 3.414765 4.195383 2.179195 1.106498 2.190836 2.800216 3.493828 3.927045 4.706394 5.345452 5.943418 4.915790 6.198336 4.644855 6.330032 5.874973 7.275472 7.099786 8.365337 10.811034 11.388961 2.473512 0.000000 10.155369 9.643250 2.738344 4.093846 2.172143 1.107787 2.183925 2.737314 2.856544 3.087616 4.021820 4.361096 5.070587 5.206386 5.199629 5.414533 6.486904 6.778379 7.658261 7.804112 9.193456 11.565753 12.202881 3.081904 1.790262 0.000000 9.990874 9.032252 3.379292 5.334473 2.855787 2.176581 1.109928 4.284566 2.169144 3.113708 3.037273 4.365877 4.316141 5.870582 4.844913 5.506007 7.168997 6.541826 7.984743 7.726626 8.870942 11.236608 12.074006 2.662807 2.462622 3.089302 0.000000 11.364603 10.514409 3.877129 5.989155 3.500356 2.187135 1.106136 4.722610 2.168291 3.407538 2.723471 4.592034 4.114452 6.828744 4.870390 6.677677 8.151548 7.865021 9.142765 9.034451 10.278288 12.675734 13.440358 3.824692 2.562553 2.483615 1.773141 0.000000 8.427222 8.302703 2.730667 2.090339 2.163660 2.718022 4.138219 1.105371 4.484559 3.902978 5.812862 4.935307 6.555875 3.382546 6.172551 4.037383 4.492774 5.425068 5.772160 6.181431 7.641551 9.887236 10.421066 3.080865 3.079657 2.439907 4.745818 4.784620 0.000000 7.495041 6.984584 3.415926 2.125082 2.181276 2.790496 4.235629 1.108806 4.992615 4.638832 6.393314 5.856135 7.327274 2.761779 7.086039 2.802619 4.115476 4.135937 5.116337 5.143644 6.512359 8.880417 9.333894 2.485288 2.585699 3.087089 4.458982 4.932174 1.786536 0.000000 7.870683 7.959692 1.021820 2.540015 2.123533 3.387019 3.898400 2.643554 3.361642 2.088231 4.528168 2.631959 4.814359 3.393179 4.030978 4.135834 4.167724 5.309467 5.333389 5.839235 7.224886 9.304422 10.231818 2.592877 4.252977 3.622961 4.280982 4.895671 2.962391 3.679142 0.000000 6.748749 7.161718 3.231375 1.019834 3.212196 4.478350 5.660645 2.136469 5.634372 4.574781 6.933691 5.189753 7.360544 2.066147 6.587747 3.365297 2.578501 4.518864 3.973587 4.783700 6.248687 8.239140 8.857914 3.705271 4.914572 4.482494 6.055697 6.541632 2.281186 2.900222 2.683171 0.000000 12.482608 11.801055 4.620484 7.376255 4.976967 4.189945 2.756405 6.403306 2.163831 3.437973 1.098038 3.908895 2.176306 8.197376 3.432515 8.190974 9.337058 9.295321 10.312272 10.311188 11.511912 13.768622 14.737559 5.221151 4.888142 4.395621 3.107473 2.519501 6.459310 6.905707 5.484650 7.783830 0.000000 9.656274 9.913131 2.679421 4.903756 4.140854 4.888311 4.734460 4.951138 3.457089 2.183393 3.908644 1.097795 3.443891 5.706125 2.176146 6.449582 6.207994 7.491252 7.282620 7.882495 9.161445 11.024788 12.112528 4.581795 5.946100 4.938687 5.215313 5.541049 4.993143 5.999572 2.431342 4.790222 5.006671 0.000000 13.146065 12.818142 5.348114 8.260421 6.272839 5.950547 4.746265 7.625726 3.457844 3.943809 2.183507 3.444259 1.094848 9.096116 2.185971 9.356604 9.974113 10.413707 10.965778 11.186361 12.378265 14.429537 15.547013 6.576810 6.873697 6.017431 5.133286 4.821456 7.611861 8.387147 5.893989 8.442800 2.511094 4.350928 0.000000 11.869526 11.967193 4.617443 7.260564 5.943251 6.199628 5.463549 7.045304 3.939289 3.449147 3.434625 2.169254 2.182771 8.063642 1.096166 8.625498 8.642906 9.635414 9.647309 10.125011 11.328539 13.171243 14.342325 6.315212 7.267893 6.214673 5.917660 5.949052 7.021449 8.013200 4.734306 7.219129 4.344666 2.496594 2.523514 0.000000 5.821253 4.948508 4.098509 2.739988 2.990237 3.974361 4.941828 2.692920 5.638453 5.249742 6.987946 6.367372 7.864539 2.195871 7.582490 1.093678 3.455700 2.161113 3.923861 3.443248 4.654767 7.106444 7.688164 2.344349 3.718031 4.733765 4.661048 5.822988 3.762037 2.268023 4.137368 3.743148 7.504605 6.450163 8.907043 8.463262 0.000000 4.820401 5.851373 4.990754 2.663274 5.032804 6.484246 7.528072 4.129394 7.427251 6.259600 8.678329 6.631058 8.956279 2.188340 8.017458 3.451484 1.097621 3.914185 2.167182 3.445467 4.712237 6.280782 6.952814 5.090444 6.821004 6.698318 7.684944 8.517236 4.568242 4.599573 4.179127 2.361063 9.581795 6.001377 10.016640 8.483712 4.366867 0.000000 4.048050 2.559378 6.250143 4.644274 5.362437 6.389504 7.148708 5.075465 7.767146 7.325748 9.021271 8.261321 9.797684 3.452402 9.442466 2.175089 3.911746 1.095350 3.429999 2.165069 2.668235 5.055777 5.615273 4.533927 6.075370 7.213239 6.634539 8.044240 6.124915 4.650552 6.070123 5.492454 9.526940 8.212245 10.797276 10.220435 2.495347 5.009347 0.000000 2.416456 4.027149 6.863334 4.607053 6.710329 8.178443 9.114121 5.962338 9.135730 8.072016 10.371467 8.460978 10.681910 3.455341 9.787519 3.923713 2.170039 3.433021 1.093464 2.174554 2.768559 3.821168 4.571729 6.387551 8.329809 8.623176 8.999825 10.149513 6.653571 6.131364 6.098303 4.677836 11.219387 7.864232 11.716474 10.231733 5.017222 2.500002 4.326858 0.000000 2.054223 3.742647 10.310313 8.347898 10.069874 11.478558 12.213875 9.550661 12.303588 11.371123 13.442790 11.712806 13.736637 7.025706 12.905026 6.870276 6.014536 5.700242 4.645339 4.420573 3.284074 1.102268 2.197031 9.450120 11.486584 12.121753 11.824785 13.259269 10.392689 9.530929 9.606307 8.588236 14.211383 11.159931 14.693807 13.283748 7.827150 6.474272 5.923489 3.986206 0.000000 2.120393 2.416102 10.042197 8.222913 9.619795 10.916172 11.575394 9.230854 11.823550 11.065545 12.957785 11.560782 13.385714 6.835000 12.715118 6.317074 6.142490 4.980884 4.764834 4.003799 2.572852 1.104235 2.187452 8.856791 10.801917 11.672570 11.055500 12.579638 10.179574 9.069971 9.479998 8.668484 13.621245 11.163858 14.330066 13.198411 7.118871 6.860910 4.883356 4.499183 1.810223 0.000000 3.443499 4.139444 11.859906 9.623413 11.350412 12.622621 13.479360 10.680234 13.815367 13.014875 15.036680 13.556064 15.509348 8.268642 14.796068 7.879054 7.434924 6.594743 6.067277 5.535954 4.207211 2.172315 1.106182 10.705031 12.423090 13.272539 13.044536 14.450166 11.519702 10.412843 11.270443 9.950566 15.712271 13.098923 16.500202 15.290249 8.715761 8.010156 6.549340 5.588096 2.538851 2.550581 0.000000 2.794761 2.879045 10.616570 8.308271 9.960377 11.148792 12.066590 9.245043 12.529320 11.814658 13.797472 12.493846 14.384656 6.960609 13.761043 6.437966 6.323986 5.161751 5.028396 4.289314 3.049289 2.180309 1.102764 9.320622 10.865854 11.796955 11.640741 12.992585 10.093745 8.870204 10.119351 8.726813 14.421884 12.126234 15.399527 14.350351 7.200070 7.034200 5.051427 4.820087 3.108655 2.510094 1.789564 0.000000 2.724694 4.032043 10.835935 8.388487 10.356107 11.658152 12.643534 9.518816 12.950791 12.070220 14.224253 12.608312 14.685965 7.105363 13.912727 6.938991 6.160192 5.819006 4.878258 4.643261 3.639415 2.184827 1.103890 9.849199 11.502139 12.197574 12.339218 13.613269 10.261405 9.291715 10.205288 8.604169 14.949907 12.098053 15.714348 14.408087 7.857881 6.620081 6.025129 4.313612 2.551582 3.105714 1.790909 1.795843 0.000000 0.6654040 0.0785794 0.0769594 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= 251 251 252 254 254 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 12913 LenP2D= 40047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.85D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 252 252 252 253 253 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -995.457794696809 -995.527073585818 -0.069278889009 -995.741715935921 -0.214642350103 -994.798609204086 0.943106731836 -995.771137295088 -0.972528091002 -995.868552371067 -0.097415075978 -995.870347621772 -0.001795250706 -995.870820923279 -0.000473301507 -995.870907493449 -0.000086570170 -995.870915650058 -0.000008156609 -995.870794682677 0.000120967381 -995.870795015732 -0.000000333055 -995.870795049503 -0.000000033771 -995.870795338932 -0.000000289429 -995.870795369049 -0.000000030117 -995.870795369901 -0.000000000853 -995.870795370003 -0.000000000101 -995.870795370106 -0.000000000104 -995.870795370 18 9.916357570742e+02 -5.829945558119e+03 2.087073066352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25940606e+00 -3.22858467e-01 6.94146397e-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 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 -0.008049529 -0.020185629 0.001534201 0.023901849 0.066719493 -0.008469951 -0.002024820 0.013733608 0.000531737 -0.003564634 0.010475664 -0.006580123 0.005401203 -0.001102508 -0.000964468 0.000154746 0.003722444 -0.000932606 0.002473609 0.012624399 -0.002537612 0.004718556 -0.003311227 0.004338808 0.003348638 0.002079866 0.000607831 0.009594187 -0.009199914 0.005453221 -0.002653146 0.000575587 -0.002283081 -0.000016234 -0.001454408 0.001143353 -0.008970142 0.001894036 -0.008329557 -0.011694093 -0.009596458 0.012379894 -0.006323374 -0.009891458 0.001308166 -0.005207255 0.001950246 0.002305767 -0.001410609 0.001280019 0.000307142 0.004310958 0.008402254 -0.002484672 0.005355515 -0.010678723 -0.004430191 0.006169058 0.006258301 -0.002147146 -0.022934966 -0.046526769 0.007948488 -0.001282653 -0.005892483 -0.007124134 0.006506340 0.005677713 0.006220547 -0.003342923 0.003244618 0.009886065 0.002287491 -0.000161693 -0.001066018 -0.000896275 -0.002730097 0.001767066 0.001192068 0.000683316 0.002061491 -0.000019279 -0.001721729 -0.001075970 -0.002429776 0.001250176 -0.004436958 -0.004165689 -0.008998932 -0.001432271 0.001564625 -0.003068921 0.003271891 0.002261785 -0.001017353 0.001169086 -0.000927502 0.005142278 -0.001588527 0.003012946 -0.004038863 0.002146989 -0.004313511 -0.000153024 -0.003497653 -0.002463862 -0.003989477 -0.000620618 -0.000156872 0.003856661 0.000381955 -0.003186178 -0.005403659 0.001814999 0.001050947 -0.000171226 -0.000595440 -0.000436842 0.001428562 0.000109565 0.006456609 0.002940703 -0.002267825 0.002999645 -0.000329203 -0.000522754 0.005624574 -0.001064118 -0.003756845 -0.000765535 0.002062032 -0.000958376 -0.001149652 -0.005314107 0.001414533 0.066719493 0.009056937 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -995.891944215289 -995.891956495098 -0.000012279809 -995.891956446351 0.000000048747 -995.891956530504 -0.000000084154 -995.891956540270 -0.000000009766 -995.891956543147 -0.000000002877 -995.891956543358 -0.000000000211 -995.891956543331 0.000000000027 -995.891956543328 0.000000000003 -995.891956543 9 9.908334398321e+02 -5.804643491787e+03 2.074870301036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 -18.789968 -18.742423 -14.033622 -14.005565 -10.013469 -9.963654 -9.950415 -9.947193 -9.946847 -9.938034 -9.912648 -9.912196 -9.911622 -9.910740 -9.908871 -9.907286 -9.902987 -9.899504 -9.894401 -9.892294 -9.891625 -9.886396 -9.885690 -0.988336 -0.911549 -0.878566 -0.853539 -0.778010 -0.758210 -0.730973 -0.707465 -0.693644 -0.681908 -0.673518 -0.655891 -0.635396 -0.597722 -0.582721 -0.561993 -0.558781 -0.548282 -0.543222 -0.501775 -0.499990 -0.489070 -0.472776 -0.460993 -0.457878 -0.447814 -0.424967 -0.414494 -0.407162 -0.402672 -0.396646 -0.392140 -0.385086 -0.383851 -0.377909 -0.376757 -0.374152 -0.367384 -0.355246 -0.350077 -0.343970 -0.343380 -0.336940 -0.333148 -0.329962 -0.315652 -0.314949 -0.305861 -0.299150 -0.292684 -0.282489 -0.281552 -0.269082 -0.252531 -0.242639 -0.232083 -0.215297 -0.208498 -0.186410 -0.160160 -0.068298 -0.042046 -0.025909 -0.010928 0.017877 0.035626 0.061303 0.071488 0.075615 0.089159 0.094432 0.098556 0.102849 0.106453 0.111566 0.112297 0.113209 0.127784 0.133930 0.140293 0.143801 0.147861 0.150046 0.154662 0.155402 0.159061 0.162076 0.165955 0.173243 0.176174 0.176605 0.181979 0.188281 0.191439 0.201709 0.205394 0.208207 0.213680 0.218270 0.222515 0.228791 0.232610 0.240684 0.246614 0.253279 0.258544 0.260626 0.266307 0.277765 0.282271 0.290446 0.292795 0.297332 0.299970 0.301138 0.310485 0.315301 0.320509 0.321612 0.326444 0.330192 0.337015 0.344891 0.349580 0.359216 0.362452 0.366252 0.367326 0.371754 0.375429 0.380527 0.383999 0.385153 0.391290 0.394849 0.402971 0.408161 0.412828 0.414766 0.421950 0.424153 0.425258 0.435840 0.437226 0.444759 0.448820 0.458159 0.465414 0.474736 0.478645 0.486978 0.494965 0.513790 0.519260 0.527703 0.538748 0.551364 0.569082 0.584450 0.585824 0.597865 0.608375 0.623696 0.629162 0.637745 0.645460 0.658888 0.668704 0.686884 0.708371 0.712753 0.718533 0.734179 0.743678 0.751851 0.767578 0.799999 0.814166 0.826137 0.844813 0.846491 0.857219 0.877096 0.891315 0.906968 0.913944 0.922841 0.928852 0.937212 0.945490 0.947845 0.956770 0.968345 0.987895 0.991844 1.008839 1.029008 1.036342 1.047614 1.056920 1.070269 1.078578 1.090213 1.092840 1.098463 1.112581 1.119015 1.143191 1.163175 1.171791 1.182205 1.190762 1.203829 1.220078 1.236798 1.264477 1.279157 1.302025 1.320633 1.343283 1.376636 1.450741 1.469906 1.483341 1.537052 1.564221 1.691564 1.769177 22.275029 22.321543 22.496281 22.499731 22.511388 22.555924 22.571606 22.587226 22.595360 22.602781 22.620856 22.636803 22.667689 22.670808 22.690067 22.704278 22.727439 22.782740 22.794573 31.525126 31.555539 41.529668 41.573501 29.115954 29.117281 22.046351 22.046077 15.956429 15.957195 15.957862 15.959250 15.959740 15.955600 15.954287 15.953538 15.954609 15.954653 15.954495 15.957202 15.956959 15.955037 15.956292 15.954956 15.954958 15.956899 15.956132 2.473435 2.802043 1.784896 1.812499 1.541035 1.535213 1.494802 1.575275 1.533937 1.617177 1.639383 1.617203 1.632227 1.614470 1.498346 1.512419 1.494001 1.425098 1.532761 1.323496 1.465699 1.381955 1.220181 1.505937 1.422597 1.286726 1.195997 1.360280 1.299260 1.328420 1.388220 1.364920 1.185296 1.605255 1.278379 1.621462 1.411197 1.252689 1.254328 1.328673 1.340352 1.253951 1.322046 1.164840 1.305631 1.348283 1.423274 1.355062 1.125569 1.439466 1.457534 1.904392 1.419802 1.256096 2.178293 1.297323 2.440867 1.160646 1.593640 1.520706 1.895262 1.379713 1.361379 1.498470 1.942283 1.263135 1.947474 1.512276 1.304004 1.196248 1.226067 1.362723 1.248018 1.262643 1.187013 1.514285 1.611737 1.422092 1.226400 1.442953 1.140986 1.224700 1.524020 1.198604 1.573496 1.387165 1.165768 1.066073 1.249170 1.242685 1.420213 1.280575 1.544176 1.266801 1.363764 1.361749 1.513865 1.492842 1.871289 1.553518 1.403422 1.630320 1.168805 1.348631 1.242426 1.615027 1.484868 1.435991 1.367096 1.596572 1.439348 1.387592 1.385042 1.662519 1.725583 1.541667 1.691732 1.601160 1.727018 1.614724 1.497518 1.516829 1.558813 1.696186 1.893274 1.672188 1.674761 1.679445 1.614981 1.844190 2.042306 1.691632 1.848897 1.938560 2.292364 1.955039 1.678819 1.939964 2.177801 1.979122 1.995838 1.973520 2.012207 2.246310 2.096326 1.887269 2.305245 2.112874 1.845730 2.170412 2.080316 2.083613 1.968885 1.866782 2.083386 2.278099 2.104230 1.981705 1.937066 2.288153 2.191749 2.041516 2.733977 2.458227 3.305949 2.703583 1.956148 2.020005 2.282471 2.565029 2.518287 2.508544 2.431960 2.372630 2.295569 2.503948 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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 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 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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 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|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 1.13240 0.85929 0.94818 0.90348 1.03957 1.14998 1.22535 0.25008 0.34460 0.44345 1.13252 0.85918 0.97263 0.85919 1.23480 1.09094 1.05307 0.41957 0.29568 0.35525 1.15908 0.83121 0.80953 0.76489 0.98578 0.96039 1.17647 0.15731 0.16125 0.44772 1.15907 0.83124 0.80977 0.74848 1.00480 0.99414 1.12401 0.18695 0.19344 0.36464 1.17436 0.81413 0.73236 0.54068 0.87945 0.81029 0.89890 0.05710 0.01123 0.11027 1.17427 0.81422 0.72110 0.63522 0.87686 0.89783 0.89255 0.09037 0.18126 0.13553 1.17425 0.81418 0.72038 0.66526 0.90418 0.88860 0.88541 0.20256 0.14589 0.15416 1.17431 0.81417 0.72959 0.66435 0.86579 0.86103 0.90955 0.12613 0.18535 0.15996 1.17432 0.81404 0.74864 0.36972 0.89448 0.87779 0.83330 -0.09261 -0.14962 0.15531 1.17438 0.81393 0.76196 0.35592 0.82509 0.95062 0.79867 0.04900 -0.10361 0.14260 1.17439 0.81405 0.75078 0.56327 0.88803 0.92839 0.79664 0.11827 0.16494 0.21424 1.17431 0.81413 0.74426 0.53551 0.89723 0.90255 0.83434 0.14769 0.13040 0.23847 1.17437 0.81421 0.74887 0.52043 0.89982 0.90022 0.81813 0.17574 -0.01443 0.23717 1.17444 0.81409 0.77150 0.30331 0.82653 0.93116 0.80051 -0.03142 -0.16263 0.09917 1.17442 0.81416 0.75552 0.52282 0.87935 0.92913 0.79286 0.04410 0.10074 0.20328 1.17430 0.81411 0.74558 0.52252 0.91105 0.89416 0.83643 0.11716 0.13117 0.19922 1.17431 0.81412 0.74319 0.54516 0.89443 0.89570 0.84657 0.12392 0.14067 0.24885 1.17441 0.81395 0.75347 0.58300 0.88524 0.92409 0.79102 0.09045 0.15420 0.20444 1.17441 0.81399 0.75520 0.55943 0.90119 0.91735 0.78325 0.10527 0.15063 0.16027 1.17428 0.81396 0.74831 0.46067 0.87406 0.91017 0.84636 -0.01122 -0.18419 0.13431 1.17462 0.81383 0.80265 0.24326 0.86617 0.79545 0.78673 0.08230 0.10073 0.15516 1.17444 0.81420 0.75036 0.60146 0.70806 0.97318 0.89208 0.03797 0.17545 0.13007 1.17424 0.81439 0.72817 0.67239 0.88761 0.92943 0.89905 0.16027 0.22597 0.17501 0.51678 0.24217 0.51369 0.28290 0.51162 0.27453 0.51110 0.26865 0.51312 0.25909 0.51302 0.24512 0.51255 0.26952 0.49705 0.21723 0.49944 0.20514 0.51702 0.25819 0.51578 0.27032 0.51649 0.26077 0.51670 0.26315 0.51729 0.24879 0.51524 0.26579 0.51076 0.22355 0.51225 0.21956 0.51650 0.26607 0.51005 0.25634 0.50750 0.27888 0.50831 0.24052 0.50893 0.26737 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 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 -0.296373 -0.272827 -0.453633 -0.416541 -0.028773 -0.419195 -0.554878 -0.490247 0.374629 0.231451 -0.413004 -0.418892 -0.274516 0.473341 -0.216388 -0.345698 -0.426927 -0.374271 -0.320989 0.233301 0.179100 -0.257288 -0.666533 0.241055 0.203407 0.213846 0.220245 0.227795 0.241853 0.217928 0.285721 0.295419 0.224790 0.213899 0.222745 0.220151 0.233920 0.218969 0.265694 0.268193 0.217422 0.233613 0.213621 0.251162 0.223702 0.00000 -2.92836228e-01 -4.52756700e-01 1.23628295e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7443 -1.1508 3.1423 3.4282 -142.3303 -126.0755 -136.3912 -15.3896 -0.9849 1.2668 -7.3980 8.8568 -1.4589 -15.3896 -0.9849 1.2668 159.6398 19.4941 77.2378 -26.8845 -35.1956 -15.3139 2.9119 -2.6997 26.8491 12.6634 -15088.4506 -1183.4316 -1159.2982 -269.7602 150.9124 308.5445 -111.7667 80.9139 -117.9072 -2825.7496 -2899.5544 -388.0576 151.0306 100.0928 57.7032 0 -995.8919565 3.336E-9 1.217E-5 -5.5002024,6.5848444,-1.0846421,-11.441758,-0.7322777,0.9418257 C01 [X(C19H22N2O2)] -0.2928362 -0.4527567 1.2362829 @ 0.000056796 -0.000008785 0.000021471 -0.000000758 -0.000007934 0.000010613 -0.000003640 0.000004284 -0.000022950 0.000012309 -0.000004838 -0.000000583 -0.000024254 -0.000015752 -0.000014201 -0.000004560 -0.000002373 -0.000015939 0.000027819 0.000021236 0.000009875 0.000022252 -0.000010464 0.000010002 0.000014201 -0.000026852 0.000002246 0.000013639 0.000027165 0.000019767 -0.000012130 -0.000004821 -0.000010930 -0.000020564 -0.000016083 -0.000010256 -0.000002153 0.000019116 0.000004001 -0.000031957 0.000001128 0.000001421 0.000017004 -0.000006643 0.000000621 0.000003131 -0.000007792 0.000003742 0.000004958 -0.000001995 -0.000007824 0.000009469 0.000007852 -0.000003477 0.000010559 0.000003096 0.000004098 -0.000004930 -0.000011128 0.000000709 -0.000028269 0.000040521 -0.000025220 -0.000032239 -0.000020609 -0.000013113 -0.000003247 -0.000016984 0.000009706 0.000007543 0.000000094 0.000003693 0.000001520 -0.000003119 0.000003204 -0.000006100 0.000003106 0.000005550 -0.000012994 -0.000000397 0.000001665 -0.000003638 -0.000002184 0.000010444 -0.000003352 0.000002293 -0.000007715 -0.000007658 0.000007000 0.000003998 0.000002213 0.000008319 0.000006277 -0.000000730 0.000004512 0.000003181 0.000002299 0.000001990 0.000000469 0.000000292 0.000002163 0.000002358 0.000001050 0.000000319 -0.000003515 -0.000003013 0.000002085 0.000000551 0.000004174 0.000002220 0.000000854 -0.000003272 -0.000001970 -0.000001133 -0.000000802 -0.000002091 0.000000654 -0.000003864 -0.000000928 -0.000000916 0.000002012 -0.000000917 -0.000011175 0.000003517 0.000002549 0.000004320 -0.000000555 0.000004226 -0.000000074 -0.000001146 0.000005397 0.000004541 -0.000000933 0.000003987 -0.000001011 288.2154999999998 AuxInfo=1/0/N:23,22,13,15,11,12,7,18,19,16,17,6,8,9,20,14,5,10,21,4,3,2,1/E:(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,19.3,22.1/rA:45OO1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s4s5;s7;s3s9;s9;s10;s11;s4;s12s13;s14;s14;s16;s17;s18s19;s1s2s20;s1;s22;s5;s6;s6;s7;s7;s8;s8;s3;s4;s11;s12;s13;s15;s16;s17;s18;s19;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000276103 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:23,22,13,15,11,12,7,18,19,16,17,6,8,9,20,14,5,10,21,4,3,2,1/E:(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,19.3,22.1/rA:45OO1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s4s5;s7;s3s9;s9;s10;s11;s4;s12s13;s14;s14;s16;s17;s18s19;s1s2s20;s1;s22;s5;s6;s6;s7;s7;s8;s8;s3;s4;s11;s12;s13;s15;s16;s17;s18;s19;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5151.inp" -scrdir="/scratch/" chk=000276103-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 000276103 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000153 0.000042 0.054022 0.018747 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.239390e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1743.0478211380 274 640 274 83 83 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 45 45 45 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 0 288.2154999999998 AuxInfo=1/0/N:23,22,13,15,11,12,7,18,19,16,17,6,8,9,20,14,5,10,21,4,3,2,1/E:(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,19.3,22.1/rA:45OO1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s4s5;s7;s3s9;s9;s10;s11;s4;s12s13;s14;s14;s16;s17;s18s19;s1s2s20;s1;s22;s5;s6;s6;s7;s7;s8;s8;s3;s4;s11;s12;s13;s15;s16;s17;s18;s19;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338914 0.000000 8.509288 8.352759 0.000000 6.421697 6.527481 2.916150 0.000000 8.146866 7.688098 1.468397 2.537791 0.000000 9.523802 8.852753 2.459905 3.877550 1.544699 0.000000 10.341441 9.570417 2.897926 5.072562 2.541229 1.545726 0.000000 7.567562 7.304451 2.462741 1.469298 1.552088 2.547537 3.917949 0.000000 10.530702 10.023440 2.461706 5.232882 2.928681 2.538953 1.524633 4.356927 0.000000 9.645580 9.422466 1.404614 4.319101 2.520834 2.863778 2.553204 3.769518 1.430297 0.000000 11.739847 11.225237 3.737166 6.594853 4.339521 3.831805 2.563756 5.755916 1.411736 2.447368 0.000000 10.131559 10.145893 2.450461 5.141231 3.813164 4.270173 3.858032 4.884907 2.463957 1.423788 2.810862 0.000000 12.145657 11.840684 4.253310 7.165889 5.203855 4.975944 3.871201 6.545576 2.469224 2.848975 1.413667 2.449996 0.000000 5.065866 5.150196 3.858288 1.396694 3.371236 4.770192 5.853844 2.543141 6.086782 5.207302 7.439095 5.989370 8.010736 0.000000 11.383071 11.328625 3.740239 6.528054 4.979703 5.141131 4.367502 6.167386 2.843156 2.460687 2.436504 1.408832 1.415229 7.362323 0.000000 4.854181 4.303027 4.360732 2.474716 3.527322 4.749086 5.730485 3.006575 6.218410 5.599982 7.565656 6.549639 8.296281 1.428617 7.837217 0.000000 4.180322 4.888951 4.864154 2.439034 4.662322 6.117469 7.147146 3.825232 7.205514 6.163664 8.500069 6.702206 8.903629 1.430396 8.083574 2.456451 0.000000 3.704968 2.899732 5.614224 3.745744 4.853774 6.049260 6.913417 4.408519 7.394313 6.783465 8.688933 7.645894 9.380231 2.455381 8.899636 1.403725 2.816570 0.000000 2.779274 3.718288 6.010854 3.725623 5.728303 7.168852 8.119964 5.002214 8.235967 7.251648 9.507268 7.773661 9.915733 2.462772 9.113045 2.830296 1.401073 2.444632 0.000000 2.394177 2.438021 6.349912 4.254945 5.827113 7.159113 8.036186 5.257739 8.338108 7.542996 9.610660 8.217054 10.151562 2.858661 9.504497 2.460204 2.452538 1.419600 1.422597 0.000000 1.406555 1.260024 7.732918 5.734873 7.200770 8.489813 9.287935 6.700251 9.614829 8.864361 10.844346 9.501242 11.373526 4.338323 10.740866 3.795873 3.824791 2.493910 2.548042 1.480387 0.000000 1.491312 2.753623 9.929934 7.898641 9.546009 10.892142 11.660280 9.008064 11.874081 11.026943 13.053140 11.495088 13.453834 6.531188 12.708017 6.205484 5.670742 4.948406 4.269753 3.768951 2.459211 0.000000 2.489306 3.340686 10.817258 8.531322 10.298467 11.576376 12.470132 9.593058 12.809506 11.998665 14.052717 12.563879 14.540341 7.183599 13.826934 6.827635 6.358038 5.578273 5.003916 4.490774 3.234239 1.532074 0.000000 7.549554 6.884512 2.132934 2.847220 1.115302 2.169056 2.801596 2.183409 3.302652 3.014940 4.649152 4.251880 5.537041 3.211292 5.361340 2.977184 4.516578 4.159362 5.365198 5.236240 6.513364 8.885571 9.686130 0.000000 9.491186 8.611019 3.414764 4.195383 2.179195 1.106498 2.190836 2.800215 3.493828 3.927045 4.706395 5.345452 5.943418 4.915790 6.198336 4.644855 6.330032 5.874973 7.275472 7.099786 8.365337 10.811033 11.388961 2.473512 0.000000 10.155369 9.643251 2.738343 4.093845 2.172143 1.107787 2.183926 2.737313 2.856545 3.087616 4.021821 4.361097 5.070587 5.206386 5.199629 5.414532 6.486904 6.778379 7.658261 7.804112 9.193456 11.565753 12.202880 3.081904 1.790262 0.000000 9.990874 9.032253 3.379292 5.334474 2.855787 2.176581 1.109929 4.284566 2.169144 3.113708 3.037273 4.365877 4.316141 5.870582 4.844912 5.506007 7.168998 6.541827 7.984744 7.726626 8.870943 11.236608 12.074005 2.662807 2.462623 3.089302 0.000000 11.364603 10.514410 3.877128 5.989155 3.500356 2.187135 1.106136 4.722610 2.168291 3.407538 2.723471 4.592034 4.114452 6.828744 4.870390 6.677676 8.151548 7.865021 9.142765 9.034450 10.278288 12.675733 13.440357 3.824691 2.562553 2.483616 1.773141 0.000000 8.427223 8.302704 2.730667 2.090339 2.163661 2.718022 4.138219 1.105371 4.484559 3.902978 5.812862 4.935308 6.555874 3.382547 6.172551 4.037383 4.492775 5.425068 5.772161 6.181431 7.641551 9.887236 10.421066 3.080866 3.079656 2.439907 4.745818 4.784620 0.000000 7.495041 6.984585 3.415926 2.125083 2.181277 2.790497 4.235629 1.108806 4.992615 4.638833 6.393315 5.856136 7.327274 2.761779 7.086039 2.802619 4.115476 4.135937 5.116337 5.143643 6.512359 8.880417 9.333894 2.485289 2.585699 3.087089 4.458983 4.932175 1.786536 0.000000 7.870683 7.959692 1.021821 2.540015 2.123533 3.387019 3.898401 2.643554 3.361642 2.088232 4.528169 2.631960 4.814359 3.393180 4.030978 4.135833 4.167724 5.309468 5.333389 5.839234 7.224886 9.304422 10.231818 2.592878 4.252977 3.622961 4.280982 4.895671 2.962391 3.679143 0.000000 6.748749 7.161719 3.231375 1.019833 3.212196 4.478351 5.660645 2.136469 5.634372 4.574782 6.933691 5.189754 7.360543 2.066147 6.587747 3.365296 2.578501 4.518864 3.973587 4.783700 6.248688 8.239140 8.857914 3.705272 4.914571 4.482494 6.055698 6.541632 2.281186 2.900222 2.683171 0.000000 12.482608 11.801055 4.620484 7.376255 4.976966 4.189945 2.756405 6.403306 2.163831 3.437972 1.098039 3.908894 2.176306 8.197376 3.432515 8.190973 9.337058 9.295321 10.312272 10.311187 11.511911 13.768622 14.737558 5.221150 4.888142 4.395622 3.107472 2.519500 6.459309 6.905707 5.484650 7.783830 0.000000 9.656274 9.913131 2.679421 4.903755 4.140853 4.888311 4.734460 4.951138 3.457089 2.183393 3.908644 1.097796 3.443891 5.706125 2.176146 6.449581 6.207993 7.491252 7.282620 7.882494 9.161444 11.024787 12.112527 4.581794 5.946100 4.938687 5.215312 5.541049 4.993142 5.999572 2.431342 4.790222 5.006671 0.000000 13.146066 12.818143 5.348115 8.260421 6.272838 5.950547 4.746265 7.625726 3.457845 3.943809 2.183507 3.444259 1.094848 9.096116 2.185971 9.356604 9.974113 10.413708 10.965779 11.186361 12.378265 14.429537 15.547013 6.576810 6.873698 6.017432 5.133285 4.821456 7.611861 8.387147 5.893989 8.442801 2.511095 4.350928 0.000000 11.869526 11.967194 4.617443 7.260564 5.943250 6.199628 5.463549 7.045304 3.939289 3.449148 3.434625 2.169254 2.182771 8.063642 1.096167 8.625498 8.642906 9.635414 9.647310 10.125011 11.328540 13.171243 14.342325 6.315211 7.267893 6.214674 5.917660 5.949051 7.021449 8.013201 4.734307 7.219129 4.344666 2.496594 2.523515 0.000000 5.821253 4.948508 4.098509 2.739989 2.990237 3.974361 4.941828 2.692920 5.638453 5.249742 6.987946 6.367373 7.864539 2.195871 7.582490 1.093678 3.455700 2.161113 3.923861 3.443248 4.654767 7.106443 7.688163 2.344349 3.718031 4.733765 4.661049 5.822988 3.762037 2.268023 4.137368 3.743148 7.504604 6.450162 8.907044 8.463263 0.000000 4.820401 5.851374 4.990753 2.663273 5.032803 6.484245 7.528071 4.129393 7.427251 6.259599 8.678329 6.631059 8.956278 2.188340 8.017457 3.451484 1.097621 3.914185 2.167183 3.445467 4.712238 6.280782 6.952814 5.090444 6.821003 6.698318 7.684944 8.517235 4.568242 4.599573 4.179126 2.361063 9.581794 6.001377 10.016640 8.483712 4.366867 0.000000 4.048049 2.559378 6.250142 4.644275 5.362437 6.389505 7.148708 5.075465 7.767145 7.325749 9.021271 8.261321 9.797684 3.452401 9.442466 2.175090 3.911746 1.095350 3.429999 2.165069 2.668235 5.055777 5.615272 4.533927 6.075370 7.213239 6.634540 8.044240 6.124916 4.650553 6.070123 5.492454 9.526939 8.212244 10.797277 10.220435 2.495347 5.009347 0.000000 2.416457 4.027149 6.863333 4.607053 6.710329 8.178443 9.114120 5.962338 9.135730 8.072016 10.371467 8.460978 10.681909 3.455340 9.787519 3.923713 2.170039 3.433020 1.093463 2.174554 2.768560 3.821168 4.571729 6.387551 8.329808 8.623175 8.999825 10.149513 6.653571 6.131364 6.098302 4.677836 11.219386 7.864231 11.716475 10.231733 5.017222 2.500002 4.326858 0.000000 2.054223 3.742647 10.310314 8.347899 10.069875 11.478558 12.213875 9.550662 12.303588 11.371123 13.442790 11.712806 13.736637 7.025706 12.905026 6.870277 6.014537 5.700242 4.645339 4.420574 3.284075 1.102269 2.197032 9.450121 11.486584 12.121754 11.824786 13.259269 10.392690 9.530930 9.606307 8.588236 14.211383 11.159930 14.693808 13.283749 7.827151 6.474273 5.923489 3.986206 0.000000 2.120393 2.416101 10.042197 8.222913 9.619795 10.916172 11.575394 9.230854 11.823550 11.065545 12.957785 11.560782 13.385714 6.835000 12.715117 6.317075 6.142490 4.980883 4.764833 4.003800 2.572852 1.104235 2.187452 8.856791 10.801916 11.672570 11.055500 12.579638 10.179575 9.069971 9.479998 8.668484 13.621244 11.163857 14.330067 13.198411 7.118871 6.860910 4.883356 4.499183 1.810223 0.000000 3.443498 4.139443 11.859905 9.623413 11.350411 12.622621 13.479360 10.680233 13.815367 13.014875 15.036679 13.556064 15.509348 8.268642 14.796067 7.879054 7.434924 6.594742 6.067276 5.535954 4.207211 2.172315 1.106182 10.705031 12.423089 13.272538 13.044536 14.450165 11.519702 10.412843 11.270442 9.950566 15.712270 13.098922 16.500203 15.290248 8.715760 8.010156 6.549340 5.588096 2.538851 2.550581 0.000000 2.794761 2.879045 10.616570 8.308272 9.960378 11.148793 12.066591 9.245043 12.529320 11.814658 13.797472 12.493847 14.384656 6.960609 13.761043 6.437967 6.323987 5.161751 5.028396 4.289315 3.049290 2.180309 1.102764 9.320622 10.865854 11.796955 11.640742 12.992586 10.093746 8.870204 10.119351 8.726813 14.421884 12.126234 15.399528 14.350352 7.200070 7.034200 5.051428 4.820088 3.108655 2.510094 1.789563 0.000000 2.724693 4.032043 10.835935 8.388487 10.356107 11.658152 12.643534 9.518816 12.950790 12.070220 14.224253 12.608312 14.685965 7.105362 13.912727 6.938991 6.160192 5.819006 4.878258 4.643261 3.639415 2.184827 1.103890 9.849199 11.502138 12.197574 12.339218 13.613268 10.261405 9.291715 10.205287 8.604169 14.949907 12.098052 15.714349 14.408087 7.857881 6.620081 6.025129 4.313612 2.551583 3.105713 1.790908 1.795843 0.000000 C19H22N2O2 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 0 288.2154999999998 AuxInfo=1/0/N:23,22,13,15,11,12,7,18,19,16,17,6,8,9,20,14,5,10,21,4,3,2,1/E:(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,19.3,22.1/rA:45OO1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s4s5;s7;s3s9;s9;s10;s11;s4;s12s13;s14;s14;s16;s17;s18s19;s1s2s20;s1;s22;s5;s6;s6;s7;s7;s8;s8;s3;s4;s11;s12;s13;s15;s16;s17;s18;s19;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6654040 0.0785794 0.0769594 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= 16653 NPrTT= 84804 LenC2= 12913 LenP2D= 40047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.85D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 253 253 253 253 253 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -995.482235182513 -995.618831163841 -0.136595981328 -995.690244147889 -0.071412984048 -994.976255735166 0.713988412724 -995.826799082039 -0.850543346874 -995.886871418932 -0.060072336893 -995.891467522314 -0.004596103382 -995.891776022125 -0.000308499811 -995.891844993340 -0.000068971215 -995.891853586860 -0.000008593519 -995.891938318058 -0.000084731198 -995.891937840886 0.000000477171 -995.891938777992 -0.000000937106 -995.891939049550 -0.000000271557 -995.891939124269 -0.000000074720 -995.891939127434 -0.000000003165 -995.891939127574 -0.000000000140 -995.891939127582 -0.000000000009 -995.891939127612 -0.000000000030 -995.891939128 19 9.908337512477e+02 -5.804644548930e+03 2.074871037417e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 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= 37675 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133329. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 7.09D+02 1.83D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.83D+02 2.41D+00. 135 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 4.79D-01 4.97D-02. 135 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 2.17D-04 9.03D-04. 81 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.93D-08 1.49D-05. 4 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 3.79D-12 1.51D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.27D-15 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 628 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.861 -6.247 192.266 5.747 23.582 180.425 558.509 -20.739 353.732 26.635 79.375 379.457 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4214.500S 2018-03-19T16:14:15.000+01:00 -18.78997 -18.74242 -14.03360 -14.00556 -10.01346 -9.96364 -9.95041 -9.94719 -9.94685 -9.93803 -9.91264 -9.91218 -9.91161 -9.91073 -9.90886 -9.90728 -9.90298 -9.89950 -9.89440 -9.89229 -9.89162 -9.88640 -9.88569 -0.98833 -0.91155 -0.87856 -0.85354 -0.77799 -0.75821 -0.73097 -0.70746 -0.69364 -0.68190 -0.67352 -0.65589 -0.63539 -0.59772 -0.58272 -0.56199 -0.55878 -0.54828 -0.54322 -0.50177 -0.49998 -0.48906 -0.47278 -0.46099 -0.45787 -0.44781 -0.42497 -0.41449 -0.40716 -0.40267 -0.39664 -0.39214 -0.38508 -0.38385 -0.37790 -0.37675 -0.37415 -0.36738 -0.35524 -0.35007 -0.34397 -0.34338 -0.33694 -0.33314 -0.32996 -0.31565 -0.31495 -0.30585 -0.29914 -0.29268 -0.28249 -0.28155 -0.26907 -0.25253 -0.24264 -0.23208 -0.21529 -0.20850 -0.18640 -0.16016 -0.06829 -0.04204 -0.02591 -0.01093 0.01787 0.03564 0.06131 0.07150 0.07563 0.08917 0.09444 0.09857 0.10285 0.10646 0.11156 0.11230 0.11322 0.12779 0.13394 0.14031 0.14380 0.14787 0.15006 0.15468 0.15540 0.15907 0.16209 0.16597 0.17325 0.17618 0.17662 0.18200 0.18829 0.19145 0.20171 0.20540 0.20821 0.21369 0.21827 0.22252 0.22880 0.23261 0.24072 0.24662 0.25327 0.25855 0.26067 0.26633 0.27779 0.28227 0.29047 0.29281 0.29742 0.30000 0.30118 0.31052 0.31532 0.32053 0.32164 0.32647 0.33020 0.33704 0.34492 0.34960 0.35922 0.36249 0.36630 0.36734 0.37179 0.37547 0.38055 0.38402 0.38518 0.39134 0.39486 0.40300 0.40818 0.41285 0.41478 0.42197 0.42418 0.42531 0.43587 0.43724 0.44475 0.44882 0.45818 0.46543 0.47476 0.47866 0.48702 0.49496 0.51382 0.51930 0.52774 0.53874 0.55138 0.56906 0.58449 0.58586 0.59789 0.60840 0.62372 0.62918 0.63774 0.64549 0.65890 0.66868 0.68690 0.70837 0.71276 0.71854 0.73419 0.74370 0.75185 0.76758 0.79999 0.81417 0.82613 0.84482 0.84651 0.85725 0.87711 0.89132 0.90697 0.91394 0.92284 0.92886 0.93723 0.94550 0.94784 0.95677 0.96835 0.98790 0.99185 1.00883 1.02904 1.03635 1.04762 1.05693 1.07028 1.07861 1.09022 1.09283 1.09848 1.11259 1.11901 1.14321 1.16318 1.17181 1.18222 1.19078 1.20385 1.22008 1.23682 1.26449 1.27913 1.30203 1.32064 1.34330 1.37671 1.45076 1.46990 1.48337 1.53710 1.56426 1.69154 1.76918 22.27504 22.32155 22.49629 22.49973 22.51139 22.55593 22.57162 22.58724 22.59536 22.60279 22.62086 22.63681 22.66770 22.67082 22.69007 22.70428 22.72745 22.78275 22.79457 31.52515 31.55555 41.52967 41.57350 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 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 -0.296364 -0.272821 -0.453809 -0.416560 -0.028658 -0.419069 -0.554797 -0.490386 0.374731 0.231574 -0.413208 -0.418932 -0.274472 0.473326 -0.216416 -0.345690 -0.426892 -0.374262 -0.320949 0.233385 0.179047 -0.257323 -0.666522 0.240984 0.203382 0.213810 0.220204 0.227780 0.241858 0.217953 0.285748 0.295407 0.224857 0.213933 0.222745 0.220174 0.233910 0.218984 0.265628 0.268177 0.217441 0.233613 0.213628 0.251147 0.223704 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 O O N N C C C C C C C C C C C C C C C C C C C -0.296364 -0.272821 -0.168061 -0.121153 0.212327 -0.001877 -0.106813 -0.030575 0.374731 0.231574 -0.188351 -0.205000 -0.051727 0.473326 0.003759 -0.111780 -0.207908 -0.108634 -0.052771 0.233385 0.179047 0.193730 0.021957 0.00000 3.08968042e-01 -3.70151887e-01 1.25943302e+00 3.57860881e+02 -6.24749866e+00 1.92265576e+02 5.74669281e+00 2.35817359e+01 1.80424712e+02 -0.0010 -0.0008 -0.0003 1.9031 4.9250 13.0243 17.7830 25.7980 31.3221 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3186 24.7255 31.1913 44.9761 56.2838 66.5028 87.3192 100.9913 121.5263 147.7373 165.1041 200.1921 216.2586 233.1112 261.6414 274.2727 297.7130 316.2497 326.9634 367.5048 398.8688 408.9689 419.2091 427.3851 447.0327 462.9109 475.7371 492.7638 510.3604 527.1246 536.0265 570.9870 579.1116 609.0825 632.7079 638.8601 676.3751 717.4743 726.8751 730.9562 749.8708 752.7073 789.7132 810.9019 816.5728 819.9156 837.1500 843.8653 845.1961 883.9414 910.4173 928.6856 937.6149 963.9764 973.3124 983.0637 991.6079 998.7220 1010.1915 1033.3342 1039.5576 1056.1341 1072.5117 1095.3837 1102.5811 1119.5609 1138.2954 1146.5690 1153.5913 1169.2220 1176.2273 1185.1767 1203.6859 1215.4800 1254.4891 1258.9141 1270.5017 1279.8403 1289.5131 1291.7899 1296.1209 1316.7902 1333.6303 1349.9447 1356.0107 1357.7909 1361.1523 1381.8972 1384.8464 1388.4895 1427.9323 1436.7290 1454.0958 1458.7015 1461.3818 1462.5268 1467.9132 1475.2311 1481.6673 1484.8057 1502.1232 1524.2119 1574.9710 1594.5887 1613.2420 1621.2132 1630.8109 2899.3730 2962.4221 2976.5318 2988.7649 2990.6091 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