Gaussian 09 GINC-KIMIK2030 CBGUSER 000208844 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.17549999999983 0 1 AuxInfo=1/0/N:10,11,12,21,20,19,18,7,13,14,15,8,9,17,16,6,5,3,1,4,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,14.3,15.3/rA:46OOOONCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s7;s2;s6;s6;s6;s1s8;s1s9;s4s9;s2;s4s16;s16;s17;s18;s19s20;s7;s7;s5;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s3;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5980.inp" -scrdir="/scratch/" chk=000208844.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 000208844 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 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 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 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 (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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 13 14 9 16 8 42 15 17 6 7 24 10 11 12 8 22 23 13 25 14 15 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 18 19 20 43 21 44 21 45 46 1.4563 1.4326 1.4653 1.3869 1.4315 0.9833 1.4522 1.3853 1.5018 1.4862 1.0238 1.5439 1.5372 1.5449 1.5489 1.1178 1.1124 1.5376 1.1181 1.5358 1.5294 1.114 1.0928 1.0956 1.0962 1.1014 1.0962 1.0947 1.0972 1.0945 1.0935 1.1124 1.102 1.1081 1.1064 1.1039 1.1181 1.4129 1.3967 1.3972 1.3992 1.0878 1.399 1.088 1.3995 1.0891 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 8 15 6 6 7 5 5 5 10 10 11 5 5 5 8 8 22 3 3 3 7 7 13 2 2 2 14 14 15 6 6 6 27 27 28 6 6 6 30 30 31 6 6 6 33 33 34 1 1 1 8 8 36 1 1 1 9 9 38 4 4 4 9 9 40 2 2 17 4 4 16 16 16 20 17 17 21 18 18 21 19 19 20 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 16 42 17 7 24 24 10 11 12 11 12 12 8 22 23 22 23 23 7 13 25 13 25 25 14 15 26 15 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 8 36 37 36 37 37 9 38 39 38 39 39 9 40 41 40 41 41 17 18 18 16 19 19 20 43 43 21 44 44 21 45 45 20 46 46 114.3155 113.6866 110.6252 113.93 117.3047 110.732 109.5628 112.9088 108.7415 106.363 110.1752 108.9833 109.5676 107.905 113.3646 111.0363 110.3117 108.0917 106.0283 109.2431 109.7176 102.9381 112.7293 111.0236 110.7319 104.0755 110.0221 106.0769 113.0311 111.6437 111.4929 111.9914 110.9634 112.218 107.3102 107.8576 106.1951 112.2859 110.8005 111.4475 106.8791 107.2143 107.9776 111.0965 110.8813 112.2974 107.306 107.6321 107.4008 104.0872 109.8956 107.8599 112.1286 112.0681 110.5192 111.6859 102.3598 111.0595 110.9895 110.6126 109.8673 110.9547 102.4577 108.0723 113.166 111.702 110.0107 122.092 117.2022 120.6813 122.2703 117.1365 120.5701 118.4633 119.9376 121.599 118.4924 119.8606 121.6469 120.8769 119.3308 119.7916 120.91 119.3194 119.7704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 13 16 16 16 9 9 42 42 42 17 17 17 15 15 7 7 7 24 24 24 6 6 6 24 24 24 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 10 10 10 11 11 11 5 5 5 22 22 22 23 23 23 3 3 3 7 7 7 25 25 25 2 2 2 15 15 15 26 26 26 2 2 2 14 14 14 26 26 26 2 2 18 18 2 2 17 17 4 4 16 16 16 16 43 43 17 17 44 44 18 18 45 45 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 13 13 13 14 14 14 9 9 9 16 16 8 8 8 15 15 15 17 17 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 36 37 9 38 39 14 15 26 17 18 7 13 25 9 40 41 16 19 10 11 12 10 11 12 8 22 23 8 22 23 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 13 25 3 13 25 3 13 25 1 36 37 1 36 37 1 36 37 1 38 39 1 38 39 1 38 39 4 40 41 4 40 41 4 40 41 4 19 4 19 20 43 20 43 21 44 21 44 21 45 21 45 20 46 20 46 19 46 19 46 168.7176 48.4635 -72.0844 -84.5571 156.6422 39.4366 -166.8183 -45.4422 75.2781 18.4272 -163.362 76.728 -47.317 -165.2329 -44.4016 -165.467 78.3829 16.8452 -164.8945 51.4425 -71.1575 170.9236 -75.307 162.093 44.1741 113.5347 -8.942 -128.1774 -119.1473 118.376 -0.8593 52.4668 172.3587 -69.013 174.2624 -65.8457 52.7826 -65.4904 54.4016 173.0299 57.2915 -62.1386 177.5989 -66.9442 173.6257 53.3632 173.1614 53.7314 -66.5311 52.1249 171.3628 -68.4795 174.1328 -66.6294 53.5284 -65.2461 53.9917 174.1495 132.5315 -105.2146 19.6874 -103.1364 19.1175 144.0195 12.3727 134.6266 -100.4714 52.1968 170.9347 -64.0943 -69.7898 48.9481 173.9192 165.1492 -76.113 48.8581 86.7021 -159.7641 -37.5426 -32.6477 80.8861 -156.8924 -159.3035 -45.7698 76.4518 59.6413 174.1682 -61.0186 175.5016 -69.9715 54.8416 -57.7626 56.7644 -178.4225 -2.8464 178.9518 179.004 0.8021 -178.6002 1.5087 -0.3627 179.7462 -178.8052 1.189 -0.5136 179.4806 -0.3439 179.9735 179.5453 -0.1373 -0.192 179.9332 179.8139 -0.0609 0.6308 -179.495 -179.688 0.1862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 276 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 14297 LenP2D= 45535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.57D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00105 0.00264 0.00297 0.00346 0.00431 0.00521 0.00546 0.00717 0.00841 0.01251 0.01356 0.01457 0.01865 0.01990 0.02007 0.02083 0.02098 0.02100 0.02108 0.02114 0.02123 0.02136 0.04008 0.04358 0.04522 0.04753 0.04838 0.05041 0.05091 0.05277 0.05379 0.05420 0.05436 0.05472 0.05496 0.05505 0.05596 0.05732 0.05777 0.05951 0.05997 0.06069 0.07524 0.07926 0.08044 0.09105 0.10846 0.11105 0.11533 0.12029 0.12287 0.12847 0.13005 0.13724 0.14649 0.15131 0.15438 0.15629 0.15650 0.15836 0.15975 0.15999 0.16001 0.16004 0.16006 0.16024 0.16066 0.16095 0.16207 0.16517 0.16923 0.17165 0.18822 0.21144 0.21763 0.21991 0.22336 0.22962 0.23224 0.24400 0.24949 0.25587 0.27149 0.27664 0.27963 0.28421 0.28811 0.29081 0.30309 0.31054 0.31658 0.31881 0.32000 0.32284 0.32511 0.32692 0.32917 0.33001 0.33258 0.33437 0.33619 0.33862 0.33952 0.34061 0.34165 0.34226 0.34275 0.34308 0.34418 0.34484 0.34790 0.34912 0.35014 0.35061 0.35066 0.35364 0.36382 0.37439 0.38818 0.39667 0.41902 0.42650 0.43738 0.44159 0.45515 0.45870 0.46047 0.46386 0.46825 0.50393 0.53096 RFO step: Lambda=-8.84394945D-09. 1 2 0.00082290 0.00000028 0.00000015 0.00000000 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 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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.80813 2.76149 2.81163 2.67660 2.78039 1.87952 2.79568 2.67195 2.83927 2.79830 1.95043 2.94489 2.92709 2.92581 2.92706 2.08793 2.10455 2.89791 2.09197 2.89814 2.90212 2.09975 2.09164 2.08988 2.08857 2.08863 2.08723 2.08844 2.08685 2.08736 2.09372 2.08621 2.09420 2.08755 2.09853 2.08104 2.08789 2.68794 2.66343 2.66427 2.66766 2.06867 2.66741 2.06845 2.67704 2.06893 2.06896 2.00546 1.98687 1.84543 1.97496 2.06574 1.90916 1.92548 1.96505 1.91032 1.85368 1.91554 1.91235 1.90535 1.92456 1.90310 1.99748 1.89231 1.86682 1.87645 1.92496 1.92128 1.83282 1.97289 1.91027 1.89612 1.87238 1.90898 1.88086 1.98882 1.90348 1.90627 1.93328 1.93402 1.94076 1.88552 1.88703 1.88118 1.95299 1.92119 1.92401 1.89397 1.87656 1.89352 1.92459 1.93390 1.93707 1.89806 1.88921 1.87959 1.84189 1.93322 1.90198 1.93045 1.93314 1.92170 1.99640 1.83151 1.93298 1.90388 1.89392 1.90275 1.92119 1.84041 1.91759 1.94491 1.92494 1.91311 2.12973 2.05791 2.09555 2.12944 2.06074 2.09299 2.09254 2.06858 2.12203 2.09323 2.06700 2.12291 2.09547 2.08808 2.09960 2.09627 2.08780 2.09909 -2.84320 1.35014 -0.76649 -1.33068 2.86678 0.81600 -2.94816 -0.78290 1.28757 0.24882 -2.89185 1.41435 -0.77446 -2.81244 -0.83092 -2.93072 1.29221 0.28901 -2.85856 0.94086 -1.19461 3.03379 -1.28388 2.86383 0.80904 2.98183 0.90603 -1.19597 -1.08436 3.12302 1.02102 1.02055 3.11300 -1.07825 -3.13010 -1.03765 1.05428 -1.03812 1.05434 -3.13692 1.11933 -0.98820 -3.07641 -1.04546 3.13020 1.04199 3.14148 1.03395 -1.05426 1.01109 3.11348 -1.08228 3.13798 -1.04281 1.04461 -1.04699 1.05540 -3.14037 2.97577 -1.14821 0.96770 -1.22506 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0.00029 0.00029 0.00026 0.00027 0.00027 0.00024 0.00026 0.00026 0.00013 0.00012 0.00012 0.00014 0.00014 0.00013 0.00016 0.00015 0.00015 -0.00006 -0.00008 -0.00016 -0.00014 -0.00016 -0.00024 -0.00019 -0.00021 -0.00029 -0.00052 -0.00061 -0.00058 -0.00045 -0.00055 -0.00051 -0.00038 -0.00048 -0.00045 -0.00035 -0.00039 -0.00038 -0.00043 -0.00047 -0.00046 -0.00035 -0.00039 -0.00038 -0.00011 -0.00010 -0.00013 -0.00004 -0.00003 -0.00006 -0.00015 -0.00014 -0.00017 0.00002 -0.00002 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00005 -0.00001 -0.00003 0.00001 -0.00003 0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00004 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00003 0.00001 0.00001 0.00008 0.00006 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00003 0.00010 -0.00003 0.00002 -0.00004 -0.00003 0.00005 0.00010 -0.00008 -0.00001 -0.00002 0.00005 0.00004 0.00001 -0.00002 -0.00006 -0.00002 -0.00001 0.00006 -0.00002 -0.00001 -0.00003 0.00002 -0.00001 -0.00005 0.00004 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00002 -0.00005 0.00010 0.00000 0.00001 -0.00002 0.00000 -0.00006 0.00003 0.00002 0.00005 0.00002 -0.00002 -0.00005 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00014 0.00025 0.00025 -0.00009 -0.00002 -0.00004 0.00004 0.00007 0.00008 -0.00003 -0.00004 0.00048 0.00056 0.00051 0.00009 0.00011 0.00014 -0.00005 -0.00001 0.00053 0.00050 0.00054 0.00037 0.00033 0.00037 -0.00032 -0.00025 -0.00024 -0.00014 -0.00007 -0.00007 0.00023 0.00025 0.00030 0.00025 0.00027 0.00032 0.00024 0.00026 0.00031 0.00045 0.00047 0.00048 0.00043 0.00044 0.00045 0.00042 0.00043 0.00045 0.00012 0.00012 0.00012 0.00013 0.00013 0.00013 0.00015 0.00015 0.00015 -0.00007 -0.00008 -0.00017 -0.00014 -0.00015 -0.00024 -0.00019 -0.00020 -0.00029 -0.00055 -0.00065 -0.00061 -0.00050 -0.00060 -0.00056 -0.00042 -0.00052 -0.00048 -0.00033 -0.00038 -0.00037 -0.00040 -0.00045 -0.00044 -0.00032 -0.00037 -0.00036 -0.00009 -0.00006 -0.00011 -0.00001 0.00001 -0.00003 -0.00012 -0.00009 -0.00014 0.00002 -0.00002 0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 2.80817 2.76148 2.81160 2.67660 2.78035 1.87957 2.79566 2.67192 2.83925 2.79827 1.95042 2.94490 2.92712 2.92580 2.92708 2.08790 2.10458 2.89792 2.09197 2.89811 2.90208 2.09977 2.09164 2.08988 2.08858 2.08863 2.08721 2.08845 2.08684 2.08735 2.09373 2.08620 2.09421 2.08756 2.09852 2.08105 2.08789 2.68794 2.66343 2.66427 2.66766 2.06866 2.66741 2.06845 2.67703 2.06893 2.06896 2.00551 1.98687 1.84540 1.97497 2.06575 1.90924 1.92554 1.96506 1.91031 1.85367 1.91557 1.91235 1.90533 1.92453 1.90307 1.99758 1.89229 1.86684 1.87641 1.92494 1.92133 1.83292 1.97281 1.91026 1.89610 1.87243 1.90902 1.88088 1.98879 1.90342 1.90625 1.93327 1.93408 1.94074 1.88551 1.88699 1.88120 1.95298 1.92114 1.92405 1.89400 1.87657 1.89352 1.92458 1.93389 1.93708 1.89807 1.88921 1.87959 1.84184 1.93319 1.90200 1.93040 1.93324 1.92170 1.99641 1.83149 1.93299 1.90382 1.89395 1.90277 1.92123 1.84043 1.91756 1.94486 1.92497 1.91308 2.12973 2.05792 2.09554 2.12945 2.06074 2.09298 2.09255 2.06857 2.12203 2.09325 2.06700 2.12290 2.09546 2.08809 2.09961 2.09627 2.08779 2.09910 -2.84306 1.35039 -0.76624 -1.33077 2.86677 0.81596 -2.94812 -0.78283 1.28765 0.24879 -2.89190 1.41483 -0.77390 -2.81193 -0.83083 -2.93060 1.29235 0.28896 -2.85858 0.94139 -1.19412 3.03433 -1.28352 2.86416 0.80942 2.98151 0.90579 -1.19621 -1.08451 3.12295 1.02095 1.02078 3.11326 -1.07795 -3.12985 -1.03738 1.05459 -1.03788 1.05460 -3.13661 1.11978 -0.98773 -3.07593 -1.04503 3.13064 1.04244 -3.14129 1.03438 -1.05382 1.01121 3.11360 -1.08216 3.13811 -1.04268 1.04474 -1.04684 1.05555 -3.14021 2.97570 -1.14829 0.96753 -1.22520 0.93400 3.04982 0.79357 2.95276 -1.21460 0.96437 3.05595 -1.09156 -1.19680 0.89477 3.03045 2.96257 -1.22904 0.90663 1.41020 -2.82840 -0.75750 -0.70561 1.33898 -2.87330 -2.84038 -0.79579 1.27512 1.09279 3.12830 -1.02598 -3.09506 -1.05955 1.06936 -0.96185 1.07366 -3.08061 0.02129 -3.11425 -3.12123 0.02641 3.12549 -0.00622 -0.01521 3.13626 3.13172 -0.00001 -0.01569 3.13577 -0.00657 -3.14079 3.12484 -0.00938 -0.00607 -3.14023 3.12533 -0.00883 0.01730 -3.13177 -3.13172 0.00240 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.002581 0.000823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.323721e-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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 13 14 9 16 8 42 15 17 6 7 24 10 11 12 8 22 23 13 25 14 15 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 18 19 20 43 21 44 21 45 46 1.486 1.4613 1.4878 1.4164 1.4713 0.9946 1.4794 1.4139 1.5025 1.4808 1.0321 1.5584 1.549 1.5483 1.5489 1.1049 1.1137 1.5335 1.107 1.5336 1.5357 1.1111 1.1068 1.1059 1.1052 1.1053 1.1045 1.1052 1.1043 1.1046 1.108 1.104 1.1082 1.1047 1.1105 1.1012 1.1049 1.4224 1.4094 1.4099 1.4117 1.0947 1.4115 1.0946 1.4166 1.0948 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 9 8 15 6 6 7 5 5 5 10 10 11 5 5 5 8 8 22 3 3 3 7 7 13 2 2 2 14 14 15 6 6 6 27 27 28 6 6 6 30 30 31 6 6 6 33 33 34 1 1 1 8 8 36 1 1 1 9 9 38 4 4 4 9 9 40 2 2 17 4 4 16 16 16 20 17 17 21 18 18 21 19 19 20 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 16 42 17 7 24 24 10 11 12 11 12 12 8 22 23 22 23 23 7 13 25 13 25 25 14 15 26 15 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 8 36 37 36 37 37 9 38 39 38 39 39 9 40 41 40 41 41 17 18 18 16 19 19 20 43 43 21 44 44 21 45 45 20 46 46 114.9044 113.8392 105.7354 113.1571 118.3584 109.387 110.3222 112.589 109.4535 106.208 109.7524 109.5694 109.1686 110.2691 109.0397 114.447 108.4215 106.9609 107.5128 110.2922 110.0811 105.0129 113.0381 109.4503 108.6399 107.2792 109.3763 107.7656 113.9508 109.0616 109.2211 110.7687 110.8111 111.1976 108.0323 108.1186 107.7837 111.8983 110.0763 110.2377 108.5167 107.519 108.491 110.2707 110.8043 110.9862 108.7511 108.244 107.6926 105.5323 110.7656 108.9755 110.6066 110.7605 110.1052 114.3853 104.9377 110.7518 109.0841 108.5134 109.0193 110.0759 105.4475 109.8697 111.4353 110.291 109.6129 122.0243 117.9097 120.0659 122.0079 118.0718 119.9194 119.8935 118.5208 121.5832 119.9332 118.4303 121.634 120.0618 119.6384 120.2985 120.1075 119.6222 120.269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 13 13 13 16 16 16 9 9 42 42 42 17 17 17 15 15 7 7 7 24 24 24 6 6 6 24 24 24 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 10 10 10 11 11 11 5 5 5 22 22 22 23 23 23 3 3 3 7 7 7 25 25 25 2 2 2 15 15 15 26 26 26 2 2 2 14 14 14 26 26 26 2 2 18 18 2 2 17 17 4 4 16 16 16 16 43 43 17 17 44 44 18 18 45 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 13 13 13 14 14 14 9 9 9 16 16 8 8 8 15 15 15 17 17 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 36 37 9 38 39 14 15 26 17 18 7 13 25 9 40 41 16 19 10 11 12 10 11 12 8 22 23 8 22 23 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 13 25 3 13 25 3 13 25 1 36 37 1 36 37 1 36 37 1 38 39 1 38 39 1 38 39 4 40 41 4 40 41 4 40 41 4 19 4 19 20 43 20 43 21 44 21 44 21 45 21 45 20 46 20 46 19 46 19 -162.9035 77.3572 -43.9169 -76.2422 164.2547 46.7533 -168.9172 -44.8569 73.7723 14.2561 -165.6911 81.0364 -44.3732 -161.141 -47.6083 -167.9177 74.038 16.5591 -163.7837 53.9073 -68.4464 173.8233 -73.5611 164.0852 46.3548 170.8462 51.9118 -68.524 -62.1295 178.9361 58.5003 58.4732 178.3619 -61.7794 -179.3417 -59.4529 60.4057 -59.4797 60.409 -179.7323 64.1327 -56.6198 -176.2654 -59.9005 179.347 59.7014 -180.0067 59.2408 -60.4048 57.9313 178.3895 -62.0101 179.7931 -59.7487 59.8517 -59.9883 60.4699 -179.9297 170.4988 -65.7879 55.445 -70.1905 53.5228 174.7556 45.4788 169.1921 -69.575 55.2863 175.1305 -62.5068 -68.543 51.3011 173.6639 169.7669 -70.389 51.9737 80.8173 -162.0337 -43.3803 -40.4054 76.7437 -164.603 -162.7232 -45.5741 73.0792 62.6171 179.2419 -58.778 -177.3332 -60.7085 61.2716 -55.1031 61.5217 -176.4983 1.2189 -178.4322 -178.835 1.5139 179.0761 -0.3568 -0.8722 179.6949 179.4362 0.001 -0.8991 179.6657 -0.3761 -179.953 179.0391 -0.5379 -0.3476 -179.9215 179.0691 -0.5048 0.9911 -179.4378 -179.4348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.17549999999983 AuxInfo=1/0/N:10,11,12,21,20,19,18,7,13,14,15,8,9,17,16,6,5,3,1,4,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,14.3,15.3/rA:46OOOONCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s7;s2;s6;s6;s6;s1s8;s1s9;s4s9;s2;s4s16;s16;s17;s18;s19s20;s7;s7;s5;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s3;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.072225 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1.529356 3.854401 4.179865 5.937128 3.543020 2.556463 0.000000 4.207412 1.386898 6.319673 2.450621 5.215889 4.424734 4.950958 5.185277 2.388224 4.220653 3.391257 5.632001 4.173044 3.641087 2.756756 0.000000 4.633136 2.449884 6.632023 1.385330 5.236700 4.347687 4.956009 5.567603 2.760077 3.655374 3.753073 5.548142 4.827159 4.204857 2.379081 1.412905 0.000000 5.303409 2.375997 7.254237 3.719982 5.855839 4.884553 5.870451 6.010015 3.656718 4.891018 3.618616 5.815377 4.986894 4.741525 4.146238 1.396725 2.441534 0.000000 5.978397 3.719633 7.803288 2.374214 5.907248 4.758853 5.890941 6.671552 4.148354 3.886319 4.288992 5.667324 6.064387 5.601260 3.649015 2.440574 1.397175 2.836245 0.000000 6.498549 3.653120 8.325533 4.169267 6.443678 5.231745 6.661309 7.030117 4.777113 5.042534 4.148076 5.907913 6.178178 6.002858 4.967230 2.402390 2.784588 1.399213 2.434618 0.000000 6.782587 4.169494 8.569730 3.651534 6.471495 5.179520 6.673827 7.321709 4.970574 4.595687 4.456991 5.842543 6.638773 6.357603 4.771002 2.783225 2.402994 2.434366 1.399044 1.399468 0.000000 2.602536 3.754183 3.061262 3.472050 2.185332 2.642744 1.117768 2.202355 3.477282 2.633555 3.034042 4.119497 2.589699 3.578902 2.628104 4.123248 3.978506 5.191724 4.970526 5.967762 5.877094 0.000000 3.496192 5.422597 2.398211 5.132940 2.152416 3.346449 1.112374 2.169437 5.063533 3.584553 4.172929 4.450072 3.380536 4.793963 4.237757 5.884110 5.733073 6.887217 6.638430 7.641000 7.535083 1.781405 0.000000 5.007470 6.029457 3.937391 5.843278 1.023825 2.095741 2.067816 3.130782 6.167066 2.885464 3.354035 2.523005 4.324284 6.177559 5.366243 6.138462 6.022404 6.786057 6.588922 7.275237 7.190246 2.843891 2.229540 0.000000 3.343397 5.030307 2.004040 6.169021 2.470423 3.619856 2.211719 1.118091 5.227540 4.735938 3.604989 4.520529 2.198026 4.579201 5.168749 5.760646 6.256855 6.378806 7.267982 7.358696 7.758500 3.070008 2.806669 3.061906 0.000000 3.399150 2.071823 6.031534 2.729485 6.367772 6.121105 5.456085 5.430061 1.114031 5.765976 5.388110 7.586349 4.235226 2.204970 2.197375 2.738903 3.020208 3.899473 4.291249 4.937228 5.092894 4.518737 6.095182 7.237231 6.320320 0.000000 5.551290 5.625255 5.633360 4.272193 2.769935 2.200330 3.239201 4.720623 5.657381 1.092754 3.490711 2.821900 5.334783 6.297334 4.441859 5.222406 4.526312 5.959571 4.694074 6.066548 5.495696 2.987450 3.459767 2.732992 5.119812 6.509279 0.000000 5.827353 4.942069 6.476106 3.762796 3.481187 2.189635 4.083031 5.305248 5.324648 1.095605 2.828831 2.717898 5.495461 6.254310 4.334895 4.179660 3.502387 4.636137 3.339974 4.488953 3.884715 3.621128 4.679593 3.814746 5.645688 6.063028 1.762645 0.000000 4.264417 3.927065 5.112819 2.627057 2.899131 2.205768 2.843353 4.083718 3.941175 1.096210 2.744792 3.487648 4.211831 4.749972 2.785434 3.553555 2.882794 4.476505 3.385514 4.792633 4.332317 2.075622 3.414763 3.414948 4.706616 4.765201 1.769310 1.752705 0.000000 3.397675 2.604406 4.424387 3.665777 2.726871 2.204591 2.822068 3.045495 3.389993 2.858179 1.101355 3.495104 2.607204 3.802520 3.302615 2.697092 3.221762 3.216244 4.082312 4.055463 4.426880 2.508496 3.913535 3.721662 3.343278 4.375467 3.828780 3.303612 2.638570 0.000000 4.753549 4.139183 5.030941 5.317934 2.741152 2.182092 3.545830 3.616067 5.097687 3.485506 1.096172 2.716062 3.575080 5.322764 5.052994 4.113847 4.706401 4.119367 5.252759 4.713372 5.244717 3.725642 4.590144 3.583592 3.337269 6.063556 4.346668 3.794385 3.790628 1.765120 0.000000 5.140866 3.674899 6.020386 4.235757 3.436971 2.189098 4.103597 4.610056 4.679550 2.734423 1.094702 2.828871 4.352023 5.406669 4.444633 3.078595 3.388868 3.006642 3.627832 3.244661 3.549424 3.826764 5.114698 4.227553 4.687657 5.483018 3.777569 2.596051 2.978429 1.767759 1.772202 0.000000 6.459970 6.384847 5.882915 6.687484 2.626092 2.193351 4.090028 4.696160 7.085870 3.480865 2.815965 1.097196 5.389141 7.334272 6.572994 6.161457 6.288852 6.242128 6.507808 6.443216 6.577635 4.594341 4.729323 2.696446 4.226893 8.095837 3.797633 3.763048 4.355846 3.794185 2.567746 3.270051 0.000000 6.855246 6.119194 6.861507 5.972694 3.405360 2.188628 4.699165 5.577918 6.877091 2.816565 2.721041 1.094521 5.989996 7.487107 6.242145 5.525207 5.419589 5.499240 5.299851 5.358620 5.264917 4.808158 5.393115 3.588540 5.394177 7.757144 3.267055 2.576446 3.786751 3.777201 2.962809 2.590176 1.765302 0.000000 6.810017 6.820460 6.273516 6.347148 2.776422 2.205557 4.125154 5.221277 7.276164 2.731429 3.487316 1.093531 6.046076 7.703639 6.413652 6.436597 6.167129 6.727792 6.216870 6.753003 6.512955 4.464479 4.493327 2.450490 5.047745 8.240920 2.598471 2.972995 3.785164 4.367924 3.761568 3.802268 1.768193 1.763422 0.000000 2.112102 2.373745 3.401768 4.162176 3.294623 3.462971 2.774406 2.211354 2.870041 4.139390 2.600153 4.795394 1.112412 2.620499 3.256249 3.241205 4.011284 3.938455 5.176983 5.104312 5.625849 2.586841 3.786131 4.290304 2.678021 3.916634 4.947335 4.779919 3.688770 1.636730 2.774588 3.351716 4.889310 5.261101 5.597040 0.000000 2.078420 3.643847 2.753848 5.632119 4.290336 4.922904 3.533883 2.202682 3.807012 5.730497 4.222900 6.141747 1.102044 2.765237 4.452377 4.810176 5.657875 5.460857 6.908160 6.735905 7.364259 3.679349 4.268240 5.146566 2.498305 4.726859 6.387068 6.489373 5.284974 3.403828 4.080789 5.062343 6.011320 6.751518 6.877015 1.819723 0.000000 1.989902 3.330146 4.401982 4.303764 6.088556 6.434429 4.824000 4.344148 2.192190 6.386481 5.917719 7.958551 3.274249 1.108071 2.999360 4.525384 4.911784 5.685394 6.296137 6.906603 7.162508 4.200688 5.220246 6.873380 5.302883 2.478011 6.941855 7.046426 5.440929 4.835670 6.376845 6.437835 8.274271 8.438566 8.532179 3.660013 3.524482 0.000000 2.101354 2.442268 4.480209 4.603348 5.781988 5.990048 4.812720 4.038643 2.186184 6.272755 5.105671 7.412458 2.571939 1.106442 3.479018 3.825371 4.698267 4.666403 6.059443 6.024640 6.607861 4.340430 5.517130 6.707728 4.734090 2.664628 7.032488 6.837568 5.481632 4.026559 5.345872 5.580684 7.574606 7.801153 8.170367 2.689470 2.496898 1.812550 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4.887148 4.921548 4.793496 2.158290 3.435578 1.094690 3.926314 2.193135 3.452583 7.119347 8.023860 6.645879 6.273882 4.367209 9.196878 9.610049 9.240029 7.717971 6.412580 8.166505 6.333569 8.104272 7.609230 4.238060 4.568647 5.896868 4.646579 5.848317 4.862907 7.221745 0.000000 6.756842 4.636773 9.218741 2.611949 7.205500 7.140581 7.913574 8.102830 4.809214 8.593838 6.229499 6.922050 6.942454 6.295295 4.044642 3.433907 2.157600 3.926190 1.094576 3.453113 2.193454 7.522108 8.976991 7.792210 8.594852 4.846417 9.322176 8.769583 8.980476 6.679495 5.163348 6.430921 5.989207 7.111594 7.780637 6.093635 7.402086 6.782371 6.876567 4.613636 4.363940 8.909423 5.020382 0.000000 7.537140 4.592010 9.440843 5.333845 7.921603 8.461746 8.706219 8.269742 5.836327 10.005764 8.296975 7.944429 7.011672 7.025060 6.092522 3.431603 3.920486 2.172569 3.443780 1.094830 2.184130 8.808261 9.763192 8.021740 8.277209 5.995285 10.323411 10.495260 10.527049 8.876007 7.263527 8.852166 6.856144 8.514693 8.302978 6.147319 6.903499 7.919271 6.957979 7.114435 6.176813 9.431819 2.526500 4.363693 0.000000 8.049900 5.334256 10.277379 4.592015 8.228541 8.357367 9.110413 9.055206 6.113087 9.884156 7.834370 7.797657 7.841838 7.555234 5.815275 3.918592 3.432169 3.443317 2.172293 2.183829 1.094848 8.986329 10.185529 8.542205 9.277391 6.170489 10.400059 10.139156 10.430812 8.456078 6.760626 8.119211 6.721431 8.080340 8.405619 6.895813 8.048723 8.265290 7.828609 6.643607 5.993761 10.137075 4.363037 2.526882 2.520844 0.000000 0.3832983 0.1812563 0.1467828 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= 256 256 256 257 257 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 13672 LenP2D= 42419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.92D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 253 253 254 254 254 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -978.615515307651 -978.714506750901 -0.098991443250 -978.971125285938 -0.256618535037 -978.990052657328 -0.018927371390 -979.006980137901 -0.016927480573 -979.008505039727 -0.001524901826 -979.008548376759 -0.000043337031 -979.008556412285 -0.000008035526 -979.008486829230 0.000069583054 -979.008487171075 -0.000000341844 -979.008487405715 -0.000000234640 -979.008487636281 -0.000000230566 -979.008487661925 -0.000000025644 -979.008487662755 -0.000000000830 -979.008487662878 -0.000000000123 -979.008487662901 -0.000000000023 -979.008487663 16 9.751653958566e+02 -6.072234250413e+03 2.224574312039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753637. IVT= 224562 IEndB= 224562 NGot= 939524096 MDV= 363660120 LenX= 363660120 LenY= 363592079 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.29028921e-01 1.63980217e-01 -2.32891376e-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 8 8 8 8 7 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 1 -0.008614024 -0.006269902 -0.007607139 -0.004576400 -0.002542428 0.009067832 -0.016477171 -0.026895449 0.003284793 0.004652983 -0.001085416 -0.012744040 0.006919221 0.002739425 -0.010561329 -0.008961404 0.001408654 0.000213016 -0.004720540 0.007164168 0.007963923 -0.000741133 0.003088886 0.008075253 0.003532212 -0.012566561 0.008318424 0.004509905 0.001495513 0.000001347 0.000885428 -0.000097308 0.001544930 0.001504552 -0.000172695 0.004875194 -0.005689654 0.009694301 0.002480224 0.010683283 -0.016033325 -0.010188508 -0.005493316 -0.005747429 -0.009392573 0.002516296 0.008109611 0.000600446 0.004810664 0.004767263 0.001150403 0.001365721 0.002916791 -0.000447922 0.001839761 0.003108494 0.000656449 0.001963242 0.008308070 0.010744524 0.002909641 0.010301450 -0.008069792 -0.012493947 0.001588645 0.002781671 0.000003925 0.002170034 0.004785714 -0.003622742 0.004229228 -0.002140708 0.009732810 0.003317971 -0.009270433 -0.003474603 -0.003195687 -0.003869513 -0.007053733 -0.001383968 -0.005970294 0.003554388 0.006128513 0.000454536 0.002606870 -0.002123183 -0.001238096 -0.000168376 0.004860322 -0.003813505 -0.004952240 0.000348544 0.004038656 0.004038628 0.005069869 -0.001885016 -0.002540617 -0.002315013 0.004675828 0.004821329 0.005194444 -0.000408683 -0.004143943 -0.001286445 -0.008286064 -0.005492884 -0.008953000 0.004508059 -0.002599647 0.000716171 0.004973072 0.007100549 0.002690224 0.002490212 0.003713910 0.001073152 0.000422630 -0.004009042 -0.004694512 0.006019151 0.013663006 -0.007646156 0.002177218 0.007583175 -0.001716087 -0.001167421 -0.000806158 -0.001887358 0.003758018 -0.000238813 -0.001066159 -0.003981474 0.000914240 0.003363545 0.002413265 0.001044652 0.003824794 -0.001432276 0.026895449 0.006079008 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -979.043080539811 -979.043108920665 -0.000028380854 -979.042956487807 0.000152432858 -979.042956595213 -0.000000107406 -979.042957204175 -0.000000608961 -979.042957295683 -0.000000091508 -979.042957315896 -0.000000020213 -979.042957316946 -0.000000001050 -979.042957317003 -0.000000000057 -979.042957317022 -0.000000000019 -979.042957317 10 9.742218619421e+02 -5.819473043789e+03 2.098838544613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753637. IVT= 224562 IEndB= 224562 NGot= 939524096 MDV= 363660120 LenX= 363660120 LenY= 363592079 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798493 -18.796323 -18.778851 -18.746260 -13.975888 -9.976376 -9.964955 -9.964629 -9.964052 -9.962695 -9.946582 -9.939097 -9.937202 -9.909740 -9.906738 -9.906005 -9.904558 -9.904259 -9.880626 -9.879109 -9.878633 -0.990958 -0.957783 -0.946189 -0.912907 -0.820026 -0.780369 -0.730177 -0.712576 -0.686045 -0.676644 -0.654710 -0.632869 -0.618869 -0.613927 -0.600120 -0.572676 -0.555815 -0.529411 -0.513997 -0.497000 -0.492497 -0.473758 -0.453281 -0.443307 -0.443113 -0.427052 -0.416226 -0.413386 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0.35990 0.22918 0.14174 0.48560 -0.71500 -0.48711 0.01661 -0.06718 -0.38004 0.62699 0.54748 -0.21092 -0.09211 -0.11693 -1.75552 -0.87824 -0.34183 -1.48810 2.41004 -0.27413 -0.53876 -0.56777 0.49074 0.36977 -0.55324 0.87414 -0.72354 0.49825 0.69131 0.24427 -0.44024 2.54857 0.06402 0.01795 0.33624 -0.26014 -0.25855 -0.07403 -0.01958 0.01263 -0.00419 -0.11673 -0.06679 -0.01322 -0.01064 0.01637 -0.01863 -0.00398 0.00168 0.00555 -0.00102 -0.01142 -0.04773 -0.00045 0.00729 -0.00739 -0.04839 -0.02464 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|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 1.13235 0.85946 0.93806 0.91631 1.00927 1.23384 1.17420 0.25689 0.40045 0.38631 1.13237 0.85930 0.94449 0.93031 1.25726 1.02680 1.13364 0.43480 0.23109 0.35116 1.13236 0.85946 0.94601 0.91490 1.19125 0.97450 1.26923 0.42728 0.26183 0.47344 1.13237 0.85931 0.94802 0.90985 1.16744 1.13035 1.12030 0.34524 0.30991 0.33939 1.15939 0.83096 0.82958 0.80123 1.19730 0.90258 0.93355 0.43306 0.08466 0.16641 1.17448 0.81409 0.73802 0.44563 0.86766 0.84342 0.80365 0.04503 -0.01724 0.00334 1.17432 0.81421 0.73046 0.64201 0.94174 0.79189 0.90346 0.22769 0.04126 0.13990 1.17446 0.81396 0.74174 0.56875 0.88738 0.72841 0.92383 0.07921 0.04779 0.16513 1.17444 0.81401 0.74689 0.54932 0.95168 0.83294 0.76706 0.14386 0.03008 0.03413 1.17428 0.81429 0.72532 0.69149 0.87543 0.91930 0.90576 0.15244 0.22636 0.21515 1.17426 0.81425 0.72587 0.69304 0.88839 0.91674 0.89874 0.17125 0.21493 0.19228 1.17427 0.81424 0.72538 0.70351 0.92350 0.86681 0.91282 0.22991 0.14372 0.23028 1.17443 0.81413 0.74841 0.61665 0.86225 0.90101 0.82064 0.05414 0.18112 0.09945 1.17439 0.81412 0.74269 0.63289 0.72162 0.90335 0.96890 0.03755 0.13720 0.21219 1.17437 0.81411 0.74469 0.63800 0.84195 0.82488 0.93184 0.11417 0.10690 0.14599 1.17437 0.81402 0.76905 0.27045 0.82848 0.78578 0.94424 0.17776 0.00386 -0.02690 1.17437 0.81401 0.76842 0.27329 0.87378 0.88353 0.80107 0.15081 -0.01686 0.03558 1.17435 0.81410 0.74904 0.55771 0.81763 0.88860 0.92170 0.20671 0.08579 0.16192 1.17435 0.81410 0.74924 0.56005 0.81622 0.86690 0.94428 0.21317 0.11044 0.12367 1.17440 0.81419 0.75301 0.52478 0.80338 0.87923 0.92659 0.18952 0.08842 0.07378 1.17440 0.81419 0.75315 0.52435 0.81159 0.89559 0.90150 0.22378 0.16985 -0.04304 0.51509 0.26851 0.51324 0.26433 0.50762 0.25544 0.51743 0.27279 0.51182 0.24505 0.51068 0.28369 0.51027 0.27893 0.51223 0.26217 0.51247 0.27982 0.51087 0.26487 0.51032 0.28214 0.50910 0.25520 0.51050 0.28064 0.51111 0.28744 0.51021 0.25205 0.51403 0.27517 0.51362 0.26442 0.50935 0.27360 0.51287 0.26180 0.51052 0.23228 0.47987 0.17207 0.51169 0.23987 0.51137 0.23961 0.51568 0.25575 0.51568 0.25539 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 O O O O N 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 H -0.307140 -0.301217 -0.450258 -0.262177 -0.338721 0.281931 -0.406944 -0.130657 -0.044418 -0.699809 -0.689745 -0.724423 -0.272241 -0.344897 -0.336906 0.258886 0.241993 -0.377541 -0.372418 -0.227299 -0.225345 0.216399 0.222433 0.236948 0.209786 0.243132 0.205635 0.210795 0.225606 0.207706 0.224267 0.207539 0.235698 0.208859 0.201450 0.237743 0.210799 0.221961 0.217043 0.225326 0.257199 0.348057 0.248442 0.249028 0.228569 0.228926 0.00000 2.45246017e-01 1.72624721e-01 -2.22007591e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6234 0.4388 -0.5643 0.9484 -133.4059 -123.2216 -124.3481 -12.2382 4.4679 4.8759 -6.4141 3.7703 2.6438 -12.2382 4.4679 4.8759 95.5153 -35.3556 -64.3287 96.9928 49.6818 -37.3952 34.2243 1.3147 -39.4314 -8.7362 -6361.7916 -2642.5990 -1591.2736 -614.6900 -708.3313 -488.4212 193.1291 -653.7607 176.2116 -1490.9511 -1312.2495 -710.2594 138.6330 -133.1105 -151.9582 0 -979.0429573 4.618E-9 6.31E-6 -4.7686933,2.8031054,1.965588,-9.0987664,3.3217997,3.6250775 C01 [X(C16H25N1O4)] 0.245246 0.1726247 -0.2220076 @ 0.000007274 -0.000003065 -0.000001213 0.000000319 -0.000007406 -0.000011368 -0.000012960 0.000014711 -0.000004881 -0.000010492 0.000010057 0.000008981 0.000001066 -0.000004078 0.000008593 -0.000007689 -0.000009828 0.000003598 0.000002486 0.000014636 -0.000005045 0.000002615 -0.000018271 0.000009909 -0.000017324 0.000012626 0.000003992 0.000001261 0.000009213 0.000000539 0.000006705 0.000005813 -0.000001892 -0.000000476 -0.000005595 0.000000770 -0.000010197 0.000005374 0.000011789 0.000003172 0.000002120 -0.000003663 0.000014665 0.000000419 0.000013928 -0.000001438 0.000002006 -0.000001384 0.000001427 -0.000010512 -0.000016785 0.000003666 0.000004124 -0.000000778 -0.000000183 0.000002563 0.000001426 0.000001322 0.000005609 0.000000279 -0.000001368 0.000003850 -0.000004386 -0.000003847 0.000003230 0.000007593 -0.000002433 -0.000010532 -0.000003093 0.000001717 -0.000000497 0.000004644 0.000010287 0.000003611 0.000004007 0.000006144 -0.000006281 -0.000003856 -0.000001433 -0.000004721 0.000002277 -0.000006750 -0.000000572 -0.000000572 -0.000002691 -0.000005919 0.000004656 -0.000003949 -0.000005983 0.000005079 -0.000005977 -0.000002584 -0.000001390 0.000001259 0.000000878 -0.000002318 -0.000001258 -0.000000590 -0.000000160 -0.000001133 -0.000003121 0.000002071 -0.000004029 -0.000001326 0.000003290 -0.000000492 -0.000003381 -0.000005998 0.000006294 0.000004537 0.000006624 0.000006000 0.000001209 -0.000007479 0.000004191 0.000002150 -0.000002210 -0.000001052 -0.000004674 -0.000000848 -0.000001752 0.000003775 -0.000007806 0.000017433 -0.000012606 -0.000003798 0.000001338 0.000000632 -0.000002031 -0.000001441 0.000003567 -0.000003413 0.000000089 0.000002339 -0.000002634 -0.000000369 0.000002493 -0.000005043 270.17549999999983 AuxInfo=1/0/N:10,11,12,21,20,19,18,7,13,14,15,8,9,17,16,6,5,3,1,4,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,14.3,15.3/rA:46OOOONCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s7;s2;s6;s6;s6;s1s8;s1s9;s4s9;s2;s4s16;s16;s17;s18;s19s20;s7;s7;s5;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s3;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000208844 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H25NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:10,11,12,21,20,19,18,7,13,14,15,8,9,17,16,6,5,3,1,4,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,14.3,15.3/rA:46OOOONCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s7;s2;s6;s6;s6;s1s8;s1s9;s4s9;s2;s4s16;s16;s17;s18;s19s20;s7;s7;s5;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s3;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7597.inp" -scrdir="/scratch/" chk=000208844-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 000208844 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 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 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 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 (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| 0.000283 0.000065 0.057420 0.025529 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.315677e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1767.3696786201 260 604 260 80 80 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 46 46 46 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 0 270.17549999999983 AuxInfo=1/0/N:10,11,12,21,20,19,18,7,13,14,15,8,9,17,16,6,5,3,1,4,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,14.3,15.3/rA:46OOOONCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s7;s2;s6;s6;s6;s1s8;s1s9;s4s9;s2;s4s16;s16;s17;s18;s19s20;s7;s7;s5;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s3;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.136404 0.000000 2.764612 5.470244 0.000000 4.345131 2.923033 6.966007 0.000000 3.769419 5.187996 3.772464 5.643716 0.000000 4.809292 6.081801 5.034968 5.833415 1.502480 0.000000 3.004651 5.269359 2.478849 5.949243 1.480797 2.561985 0.000000 2.404216 4.632076 1.471317 6.054226 2.486189 3.887335 1.548933 0.000000 2.517549 1.487848 5.221059 2.471220 5.253758 6.013352 5.065794 4.610912 0.000000 5.764577 7.487847 5.397976 7.221372 2.546513 1.558371 3.069872 4.547554 7.299340 0.000000 4.541035 5.711485 5.458794 4.818621 2.491355 1.548951 3.136955 4.421532 5.362571 2.541518 0.000000 5.864354 6.458473 6.209062 6.165389 2.439922 1.548271 3.836623 4.902477 6.674166 2.538106 2.524140 0.000000 1.485996 3.122630 2.462884 4.866164 3.065895 4.393574 2.570982 1.533507 3.205012 5.425788 4.570601 5.225842 0.000000 1.461319 2.433359 3.996457 3.859318 5.030784 5.998674 4.437351 3.740798 1.533629 7.080228 5.533406 6.909514 2.484454 0.000000 2.918252 2.467457 5.574277 1.479411 4.742016 5.142282 4.758408 4.790522 1.535737 6.436720 4.211765 5.790903 3.645441 2.573470 0.000000 4.328487 1.416395 6.656598 2.480811 5.649768 6.307501 6.050212 5.640703 2.433793 7.816873 5.856301 6.393339 4.223827 3.725068 2.778550 0.000000 4.813228 2.483159 7.309995 1.413933 5.868756 6.203329 6.357796 6.268762 2.794480 7.704523 5.461798 6.263244 4.967179 4.270734 2.415175 1.422399 0.000000 5.414355 2.421057 7.457890 3.759313 6.365794 7.077965 6.911267 6.382722 3.722495 8.610976 6.836194 6.917585 5.012085 4.854291 4.176374 1.409426 2.453254 0.000000 6.183687 3.760902 8.602964 2.421384 6.772603 6.918732 7.460432 7.474594 4.194640 8.433359 6.176007 6.706132 6.235072 5.679649 3.703854 2.451827 1.409870 2.831914 0.000000 6.659209 3.719368 8.724464 4.239087 7.197694 7.701655 7.929561 7.564305 4.862258 9.257931 7.409267 7.308207 6.266143 6.130289 5.029532 2.441825 2.825672 1.411664 2.450586 0.000000 6.987947 4.239499 9.239904 3.719001 7.387749 7.636329 8.179982 8.053292 5.049725 9.183211 7.119744 7.217691 6.796106 6.474801 4.841341 2.823758 2.442586 2.450135 1.411535 1.416627 0.000000 2.608533 5.097751 2.796945 5.389459 2.116838 2.768168 1.104884 2.168312 4.600001 3.302170 2.762077 4.193082 2.751815 3.990358 4.133212 5.887807 6.020198 6.926510 7.167234 7.936725 8.047422 0.000000 3.881845 6.345761 2.580983 7.013219 2.190443 2.974118 1.113682 2.155440 6.102471 2.897678 3.734926 4.280951 3.492825 5.342304 5.801144 7.159105 7.464230 7.995472 8.553277 9.012649 9.270787 1.789304 0.000000 4.434679 5.652038 4.009238 6.405177 1.032122 2.086204 2.078373 2.716218 5.931245 2.863015 3.374916 2.519140 3.444970 5.678923 5.564887 6.086311 6.449712 6.606266 7.285194 7.413708 7.732570 2.981225 2.495982 0.000000 3.365765 5.094284 2.057692 6.754841 2.698503 4.171522 2.183265 1.107021 5.351306 4.781278 5.006708 4.935052 2.159241 4.571707 5.603488 6.020016 6.776135 6.543880 7.896901 7.691749 8.307709 3.083137 2.544956 2.490453 0.000000 3.434101 2.111206 6.121092 2.677412 6.353445 7.057108 6.128871 5.644303 1.111140 8.332957 6.296084 7.700070 4.234136 2.167878 2.171791 2.790844 3.012044 3.994727 4.292619 5.033790 5.151631 5.597899 7.141285 7.041611 6.391873 0.000000 6.273889 7.975661 5.501661 8.013131 2.807978 2.208373 3.363877 4.669981 7.934958 1.106849 3.512247 2.786392 5.714251 7.638960 7.209797 8.333294 8.361719 9.000516 9.080063 9.660284 9.705318 3.892789 2.991967 2.719567 4.657573 9.006819 0.000000 6.632511 8.210728 6.452182 7.595954 3.500410 2.208212 4.106255 5.607800 7.976514 1.105917 2.790425 2.794240 6.391017 7.882879 6.956684 8.409619 8.134415 9.214781 8.736328 9.738860 9.523454 4.183897 3.958047 3.832204 5.869967 8.967836 1.790532 0.000000 5.439452 7.565539 4.896108 7.338109 2.839225 2.212596 2.796017 4.310333 7.199360 1.105221 2.803755 3.511409 5.299731 6.798923 6.392235 8.055692 7.962218 8.963623 8.819842 9.723651 9.664260 2.840625 2.404190 3.310511 4.705313 8.201588 1.790948 1.786392 0.000000 4.089769 5.765716 4.979312 4.912157 2.801833 2.213108 2.886527 4.188688 5.167556 2.807756 1.105256 3.505491 4.407463 5.125715 4.067599 6.117696 5.752248 7.230367 6.626952 7.935440 7.672614 2.182909 3.402620 3.786559 4.955766 6.059158 3.830570 3.151065 2.616870 0.000000 4.202825 4.824713 5.599788 3.806025 2.713593 2.189466 3.463131 4.451665 4.560457 3.506574 1.104513 2.756716 4.232618 4.979834 3.354626 4.830702 4.375919 5.817309 5.074312 6.349434 6.028378 3.082344 4.296070 3.581537 5.042040 5.468049 4.364889 3.803089 3.820383 1.793580 0.000000 5.587040 6.605233 6.503204 5.327115 3.453537 2.192012 4.154594 5.502266 6.226966 2.780846 1.105156 2.769078 5.670678 6.509876 4.938613 6.596707 6.018049 7.554237 6.546931 7.971469 7.519298 3.765925 4.612288 4.226054 6.053574 7.087969 3.796564 2.572328 3.146875 1.782792 1.793209 0.000000 5.608405 5.690553 6.330423 5.419833 2.662951 2.191204 4.106204 4.925768 6.052926 3.505395 2.765597 1.104313 4.930619 6.477492 5.208529 5.471482 5.348710 5.911963 5.713920 6.231108 6.146928 4.413297 4.776213 2.780700 4.963507 7.044353 3.802064 3.809758 4.368775 3.788895 2.537231 3.120916 0.000000 6.724032 7.269615 7.156507 6.586850 3.419877 2.198203 4.716787 5.903850 7.402713 2.785468 2.777787 1.104585 6.220016 7.731129 6.358255 7.083423 6.762930 7.627094 7.054501 7.873645 7.610910 4.931644 5.075477 3.572725 5.995745 8.377398 3.133356 2.585305 3.806521 3.800812 3.115888 2.563732 1.795507 0.000000 6.365542 6.999560 6.309699 7.059451 2.709509 2.203048 4.085359 5.019763 7.352731 2.790474 3.501164 1.107951 5.519485 7.476637 6.629093 6.990153 7.031724 7.365883 7.474099 7.776282 7.836843 4.683565 4.363303 2.347217 4.815497 8.413366 2.580285 3.149785 3.809234 4.377258 3.779753 3.790469 1.792524 1.786485 0.000000 2.142478 2.702430 3.422628 4.267844 2.691928 3.914636 2.765791 2.182217 3.074734 5.171554 4.083241 4.496731 1.103975 2.904711 3.270748 3.512253 4.207995 4.245018 5.373832 5.396386 5.882174 2.983605 3.814644 3.065111 2.572956 4.162833 5.488226 6.060099 5.255595 4.168968 3.572612 5.145842 4.036116 5.485467 4.844598 0.000000 2.123028 3.113501 2.751992 5.409835 4.016544 5.410768 3.529185 2.187357 3.447118 6.427349 5.657081 6.126018 1.108203 2.629431 4.269936 4.330636 5.321711 4.918916 6.584822 6.260644 6.986627 3.798875 4.326598 4.208098 2.456417 4.337198 6.614953 7.421361 6.310101 5.514191 5.263620 6.753739 5.760718 7.157751 6.315156 1.813276 0.000000 2.046460 3.374954 4.369851 4.240554 5.709660 6.557513 4.950440 4.392203 2.163372 7.511342 5.933948 7.601329 3.369073 1.104681 2.954537 4.565197 4.902090 5.767087 6.291775 6.987459 7.209110 4.319883 5.748763 6.442264 5.326638 2.398974 8.146703 8.264801 7.097241 5.353491 5.468885 6.844510 7.248510 8.352989 8.229559 3.886001 3.562601 0.000000 2.125705 2.524475 4.100517 4.623078 5.587635 6.717685 4.979338 3.969188 2.160270 7.801015 6.430304 7.549441 2.670246 1.110495 3.496701 3.924985 4.763669 4.813253 6.136617 6.176317 6.736546 4.725235 5.835974 6.082738 4.618150 2.574221 8.245632 8.672911 7.543130 6.081388 5.867879 7.446801 7.077259 8.446469 8.001929 3.201049 2.331326 1.803629 0.000000 3.176279 3.436826 5.776936 2.066221 5.192760 5.448512 5.015197 5.193882 2.192563 6.574276 4.324124 6.277461 4.223337 2.857774 1.101240 3.821804 3.307349 5.229426 4.479609 6.037118 5.727525 4.190338 5.958288 6.111191 6.129739 2.536592 7.441777 7.025449 6.385064 3.947026 3.638394 4.952800 5.835715 6.749930 7.176091 4.046301 4.907790 2.823100 3.901682 0.000000 2.635407 2.712242 4.998688 2.126143 3.667013 4.057716 3.827487 4.035368 2.180838 5.391734 3.240033 4.718749 3.073446 2.846250 1.104863 3.030182 2.799919 4.305855 3.996438 5.158735 5.035426 3.291486 4.890175 4.502021 4.804302 3.092745 6.134766 5.945198 5.418197 3.210514 2.387214 4.063888 4.186535 5.335682 5.541884 2.548303 3.889301 3.401996 3.755982 1.802850 0.000000 2.220149 5.183370 0.994601 6.517272 4.134234 5.282242 2.789989 1.986888 4.693405 5.712161 5.422319 6.544644 2.482262 3.361185 5.068503 6.425941 6.995811 7.359725 8.340675 8.644665 9.081725 2.710743 3.041699 4.574100 2.847641 5.508115 5.989248 6.702453 5.125200 4.803988 5.503675 6.454543 6.611520 7.438562 6.798371 3.502967 2.828562 3.546687 3.572186 5.136161 4.638867 0.000000 5.466564 2.611243 7.244580 4.635338 6.526468 7.423611 6.983506 6.240467 4.061485 8.912214 7.360417 7.294416 4.887147 4.921547 4.793496 2.158289 3.435578 1.094690 3.926313 2.193135 3.452582 7.119346 8.023859 6.645879 6.273881 4.367208 9.196877 9.610048 9.240028 7.717970 6.412579 8.166504 6.333568 8.104272 7.609229 4.238059 4.568647 5.896868 4.646579 5.848317 4.862907 7.221744 0.000000 6.756843 4.636774 9.218741 2.611950 7.205501 7.140581 7.913575 8.102830 4.809214 8.593839 6.229499 6.922051 6.942454 6.295295 4.044642 3.433907 2.157600 3.926189 1.094576 3.453113 2.193454 7.522108 8.976991 7.792210 8.594852 4.846418 9.322176 8.769583 8.980476 6.679495 5.163348 6.430922 5.989208 7.111595 7.780638 6.093634 7.402086 6.782372 6.876568 4.613636 4.363940 8.909423 5.020381 0.000000 7.537139 4.592010 9.440843 5.333845 7.921603 8.461746 8.706219 8.269741 5.836327 10.005764 8.296975 7.944430 7.011671 7.025060 6.092522 3.431603 3.920486 2.172569 3.443779 1.094830 2.184129 8.808260 9.763191 8.021740 8.277209 5.995285 10.323411 10.495259 10.527049 8.876007 7.263527 8.852166 6.856145 8.514693 8.302978 6.147319 6.903499 7.919272 6.957980 7.114435 6.176813 9.431819 2.526501 4.363693 0.000000 8.049900 5.334256 10.277379 4.592015 8.228542 8.357367 9.110413 9.055206 6.113087 9.884157 7.834370 7.797658 7.841838 7.555234 5.815275 3.918593 3.432170 3.443316 2.172293 2.183829 1.094849 8.986329 10.185529 8.542204 9.277391 6.170489 10.400059 10.139156 10.430812 8.456078 6.760626 8.119212 6.721432 8.080341 8.405620 6.895813 8.048724 8.265290 7.828609 6.643607 5.993762 10.137075 4.363037 2.526882 2.520844 0.000000 C16H25NO4 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 0 270.17549999999983 AuxInfo=1/0/N:10,11,12,21,20,19,18,7,13,14,15,8,9,17,16,6,5,3,1,4,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,14.3,15.3/rA:46OOOONCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s7;s2;s6;s6;s6;s1s8;s1s9;s4s9;s2;s4s16;s16;s17;s18;s19s20;s7;s7;s5;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s3;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3832983 0.1812563 0.1467828 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= 15576 NPrTT= 78331 LenC2= 13672 LenP2D= 42419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.92D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 254 254 254 254 254 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -978.662826050348 -978.757242543039 -0.094416492690 -979.006007466980 -0.248764923942 -979.024038210340 -0.018030743360 -979.041476566099 -0.017438355759 -979.042960049407 -0.001483483308 -979.043010598568 -0.000050549162 -979.043019489504 -0.000008890936 -979.042950815664 0.000068673839 -979.042951493461 -0.000000677797 -979.042951491104 0.000000002357 -979.042951832815 -0.000000341711 -979.042951853679 -0.000000020863 -979.042951854450 -0.000000000772 -979.042951854588 -0.000000000138 -979.042951854616 -0.000000000028 -979.042951855 16 9.742218393203e+02 -5.819472917862e+03 2.098838448067e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754073. IVT= 224998 IEndB= 224998 NGot= 939524096 MDV= 363659684 LenX= 363659684 LenY= 363591643 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= 33930 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584542507. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 2.47D+02 6.45D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 3.71D+01 1.56D+00. 138 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.63D-01 4.56D-02. 138 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 7.34D-05 6.28D-04. 74 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 6.81D-09 7.39D-06. 5 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 6.64D-13 8.08D-08. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 4.02D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 633 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.497 -28.157 194.571 16.730 -1.316 177.624 292.960 -65.537 321.703 37.543 9.276 344.342 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4673.800S 2017-11-13T01:13:07.000+01:00 -18.79848 -18.79634 -18.77888 -18.74625 -13.97587 -9.97639 -9.96498 -9.96464 -9.96404 -9.96271 -9.94658 -9.93910 -9.93720 -9.90974 -9.90674 -9.90600 -9.90455 -9.90426 -9.88063 -9.87911 -9.87862 -0.99096 -0.95779 -0.94620 -0.91290 -0.82002 -0.78037 -0.73018 -0.71258 -0.68605 -0.67665 -0.65471 -0.63287 -0.61887 -0.61393 -0.60012 -0.57268 -0.55581 -0.52941 -0.51400 -0.49700 -0.49249 -0.47377 -0.45328 -0.44331 -0.44311 -0.42705 -0.41623 -0.41339 -0.40761 -0.39494 -0.39318 -0.39173 -0.38537 -0.38356 -0.37816 -0.37281 -0.36436 -0.35585 -0.34156 -0.33313 -0.33275 -0.32857 -0.32471 -0.32259 -0.31803 -0.31162 -0.30967 -0.29575 -0.28828 -0.28250 -0.27820 -0.27643 -0.26667 -0.26439 -0.22445 -0.21122 -0.20905 -0.18668 -0.16684 -0.03570 -0.02459 0.02071 0.02386 0.05432 0.06624 0.07766 0.08676 0.09022 0.09665 0.10124 0.10687 0.10957 0.11398 0.11575 0.12049 0.12191 0.12416 0.13477 0.13861 0.14129 0.14584 0.14988 0.15170 0.15992 0.16083 0.16443 0.16568 0.16812 0.16906 0.17768 0.17898 0.18657 0.19267 0.19960 0.20109 0.20855 0.21272 0.21965 0.22150 0.22684 0.23219 0.24253 0.24762 0.24998 0.25782 0.26113 0.27124 0.27601 0.27911 0.28376 0.28773 0.29583 0.30207 0.31533 0.32081 0.32445 0.33555 0.33771 0.34502 0.34901 0.35478 0.35917 0.36615 0.36869 0.37095 0.37651 0.38228 0.38507 0.38991 0.39363 0.40090 0.40644 0.40938 0.41328 0.41504 0.42385 0.42488 0.43281 0.43847 0.45405 0.45864 0.46890 0.48078 0.48276 0.48915 0.49721 0.51503 0.52102 0.52807 0.57389 0.58785 0.61134 0.61736 0.62006 0.63045 0.64303 0.65694 0.67436 0.69687 0.69734 0.75607 0.76506 0.78961 0.81053 0.82788 0.83528 0.84219 0.86125 0.87905 0.88809 0.89788 0.91105 0.91318 0.92219 0.93658 0.94803 0.95998 0.97210 0.97458 0.98484 0.99450 1.00088 1.00914 1.02643 1.03563 1.04547 1.06062 1.06607 1.07880 1.08666 1.10072 1.10500 1.12072 1.12203 1.12932 1.13941 1.14109 1.15560 1.18277 1.18722 1.19552 1.21704 1.22438 1.25096 1.28209 1.29603 1.30082 1.31183 1.32397 1.35691 1.38470 1.41652 1.46749 1.55450 1.72393 1.74000 1.78006 1.81580 22.28345 22.45150 22.48166 22.52076 22.52973 22.56399 22.57779 22.60941 22.61417 22.62900 22.63835 22.65229 22.65647 22.66238 22.66510 22.77093 31.53050 41.51447 41.52510 41.55770 41.56827 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 O O O O N 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 H -0.306880 -0.301053 -0.450278 -0.262212 -0.338786 0.281773 -0.406704 -0.130608 -0.044846 -0.699792 -0.689592 -0.724238 -0.272536 -0.345260 -0.336925 0.258743 0.242248 -0.377396 -0.372573 -0.227269 -0.225411 0.216332 0.222375 0.236940 0.209760 0.243207 0.205628 0.210800 0.225609 0.207659 0.224220 0.207530 0.235679 0.208823 0.201410 0.237840 0.210911 0.222075 0.217159 0.225382 0.257220 0.348078 0.248400 0.249038 0.228561 0.228959 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N C C C C C C C C C C C C C C C C -0.306880 -0.301053 -0.102200 -0.262212 -0.101847 0.281773 0.032003 0.079152 0.198361 -0.057756 -0.050183 -0.078326 0.176215 0.093974 0.145677 0.258743 0.242248 -0.128996 -0.123535 0.001292 0.003548 0.00000 -2.12727147e-01 2.17743419e-01 2.16216831e-01 1.98496717e+02 -2.81570060e+01 1.94571483e+02 1.67302461e+01 -1.31630234e+00 1.77624312e+02 -13.8138 -6.3880 -0.0006 -0.0002 0.0008 4.7436 7.3695 15.1763 28.7479 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.7718 14.6549 28.5837 35.3451 50.9372 77.6835 108.9925 122.5887 146.4243 149.1329 155.3732 181.5571 199.9653 220.5960 235.3408 242.4657 252.0276 291.0552 294.0234 297.9878 331.3368 344.5994 375.5534 390.1192 401.5502 431.9410 439.0347 451.1485 469.6941 472.2984 476.9240 504.1874 541.3579 555.0035 577.6920 620.5847 666.2745 675.0312 711.1962 729.8598 743.7951 754.1621 797.1138 818.2148 847.0046 853.1981 873.4036 889.2084 904.3166 916.8141 921.8542 931.3401 935.7869 941.6884 952.6956 965.7172 977.4666 993.9478 1016.3203 1025.7164 1026.0019 1060.5328 1076.4454 1079.5232 1089.8623 1100.2313 1120.8453 1135.8418 1161.0690 1162.9550 1174.9126 1209.4876 1215.3585 1218.5667 1235.2078 1236.2175 1239.9799 1256.6293 1266.5247 1267.9801 1307.8010 1326.8076 1327.4137 1348.8711 1355.5606 1358.6646 1367.4090 1374.7770 1377.1920 1381.4836 1392.3405 1395.7380 1438.7221 1442.7928 1447.8632 1455.4419 1456.6578 1461.7496 1463.8419 1465.9946 1474.1278 1476.8803 1483.2214 1488.7651 1495.5241 1590.6468 1611.9114 2921.8530 2964.0556 2968.1600 2971.9038 2976.4147 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