Gaussian 09 GINC-KIMIK2030 CBGUSER 000049076 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 250.18739999999985 0 1 AuxInfo=1/0/N:11,10,20,18,19,8,12,6,16,17,7,9,13,5,4,15,14,3,2,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,9.3,10.3,16.3,17.3,19.1/rA:45OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6s7;s3;s4;s5;s9;s1s12;s1s2;s14;s15;s15;s16;s17;s18s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14287.inp" -scrdir="/scratch/" chk=000049076.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000049076 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 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 15 15 16 16 17 17 18 18 19 19 20 13 14 14 4 7 9 5 10 21 6 11 22 8 23 24 8 25 26 27 28 12 29 30 31 32 33 34 35 36 13 37 38 39 40 15 16 17 18 41 19 42 20 43 20 44 45 1.4209 1.373 1.2267 1.4833 1.4742 1.4657 1.556 1.5374 1.1001 1.5357 1.5356 1.0986 1.523 1.0977 1.0962 1.5269 1.0925 1.0982 1.0967 1.0963 1.5253 1.0975 1.0945 1.0954 1.0949 1.0957 1.0945 1.0954 1.0943 1.5227 1.0932 1.0988 1.0966 1.0956 1.4636 1.3902 1.3902 1.3948 1.0867 1.3949 1.0864 1.3948 1.0861 1.395 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 3 3 5 5 10 4 4 4 6 6 11 5 5 5 8 8 23 3 3 3 8 8 25 6 6 6 7 7 27 3 3 3 12 12 29 4 4 4 31 31 32 5 5 5 34 34 35 9 9 9 13 13 37 1 1 1 12 12 39 1 1 2 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 7 9 9 5 10 21 10 21 21 6 11 22 11 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 13 37 38 37 38 38 12 39 40 39 40 40 2 15 15 16 17 17 18 41 41 19 42 42 20 43 43 20 44 44 19 45 45 116.3627 110.8544 112.7815 109.0567 110.8565 112.9926 108.6055 110.2508 107.2882 106.582 109.9687 113.5836 108.2305 110.7208 107.1131 106.9449 111.4695 108.9445 110.7948 108.934 110.0059 106.545 112.1878 112.3692 110.7148 104.4366 109.4704 107.3735 111.2192 110.0396 109.4394 109.8362 109.5996 106.5954 110.3047 111.1719 111.3523 109.644 107.4781 106.7583 111.8374 111.4792 110.7499 108.1053 107.9432 106.5018 111.0139 110.6336 112.2755 107.003 107.7914 107.9097 111.5335 113.7702 106.7174 111.2831 107.9991 105.0579 108.8668 108.8208 110.3025 108.7044 111.851 108.2347 123.7143 111.257 125.0286 119.659 119.6692 120.6719 119.6696 121.1688 119.1614 119.6584 121.9374 118.3996 119.9946 120.008 119.9974 119.9963 120.0197 119.9837 120.0093 119.9959 119.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 D121 D122 D123 14 14 14 13 13 7 7 7 9 9 9 4 4 4 9 9 9 4 4 4 7 7 7 3 3 3 10 10 10 21 21 21 3 3 3 5 5 5 21 21 21 4 4 4 11 11 11 22 22 22 4 4 4 6 6 6 22 22 22 5 5 5 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 9 9 9 37 37 37 38 38 38 1 1 2 2 14 14 17 17 14 14 16 16 15 15 41 41 15 15 42 42 16 16 43 43 17 17 44 44 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 14 14 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 12 39 40 2 15 5 10 21 5 10 21 8 25 26 8 25 26 12 29 30 12 29 30 6 11 22 6 11 22 6 11 22 31 32 33 31 32 33 31 32 33 8 23 24 8 23 24 8 23 24 34 35 36 34 35 36 34 35 36 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 13 37 38 13 37 38 13 37 38 1 39 40 1 39 40 1 39 40 16 17 16 17 18 41 18 41 19 42 19 42 20 43 20 43 20 44 20 44 19 45 19 45 18 45 18 45 -179.9993 -61.6719 56.9208 -0.0037 -179.9653 59.2886 -176.3764 -58.3447 -178.0992 -53.7642 64.2674 -58.6542 -175.9769 63.9673 176.5967 59.274 -60.7818 174.94 -63.2097 55.6985 -61.447 60.4033 179.3115 -56.3801 68.3265 -173.0791 177.7389 -57.5546 61.0398 62.0547 -173.2388 -54.6444 -48.2042 72.9577 -168.6506 76.4613 -162.3768 -43.9851 -167.4118 -46.2499 72.1418 52.8519 -67.3891 175.7127 -73.4875 166.2715 49.3733 170.2483 50.0073 -66.8909 65.629 -175.7264 -55.1065 -170.0702 -51.4256 69.1943 -53.7017 64.9428 -174.4372 -52.1657 69.7783 -173.4056 68.0814 -169.9746 -53.1585 -175.4768 -53.5329 63.2832 54.9168 -67.1452 176.0629 176.8819 54.8199 -61.972 -68.4065 169.5315 52.7396 -59.0995 67.7827 -176.833 178.1509 -54.9669 60.4174 62.4695 -170.6483 -55.2641 -60.6327 -179.0334 61.5145 171.1432 52.7425 -66.7097 56.3262 -62.0745 178.4733 -150.0415 29.9332 29.9975 -150.0278 179.9895 0.1524 0.0151 -179.8221 -179.9846 0.8086 -0.0102 -179.217 -0.014 -179.9733 179.8264 -0.1329 0.0043 -179.8147 179.2391 -0.58 0.0083 179.965 179.9676 -0.0757 -0.0034 -179.9602 179.8157 -0.1411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 270 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= 14535 NPrTT= 72885 LenC2= 12854 LenP2D= 40519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.52D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00300 0.00316 0.00393 0.00522 0.00531 0.00599 0.00671 0.00902 0.01070 0.01690 0.01914 0.02095 0.02155 0.02157 0.02160 0.02166 0.02170 0.02186 0.02191 0.02218 0.02438 0.03002 0.03859 0.03939 0.04133 0.04413 0.04445 0.04613 0.04783 0.04898 0.04962 0.05060 0.05127 0.05300 0.05427 0.05445 0.05510 0.05614 0.05634 0.05779 0.05998 0.06042 0.06550 0.07409 0.07960 0.08092 0.08457 0.09319 0.09416 0.09540 0.10847 0.11244 0.12278 0.12429 0.12906 0.13635 0.14587 0.15385 0.15908 0.15996 0.16000 0.16001 0.16001 0.16007 0.16014 0.16027 0.16069 0.16266 0.17123 0.17851 0.19849 0.21228 0.21689 0.21986 0.22021 0.22384 0.23598 0.24745 0.24929 0.25675 0.26165 0.26706 0.28089 0.28826 0.28917 0.29080 0.29183 0.29522 0.30102 0.31438 0.32671 0.33221 0.33783 0.33848 0.33906 0.33948 0.34000 0.34074 0.34101 0.34121 0.34139 0.34169 0.34210 0.34243 0.34251 0.34280 0.34323 0.34380 0.34467 0.34590 0.34780 0.34880 0.35206 0.35268 0.35274 0.35282 0.35456 0.38049 0.39010 0.41624 0.42518 0.43059 0.46497 0.46690 0.47414 0.49211 0.50410 0.90479 RFO step: Lambda=-2.88285266D-08. 1 2 0.00111474 0.00000069 0.00000037 0.00000004 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 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 D119 D120 D121 D122 D123 2.82775 2.63793 2.37608 2.83576 2.81327 2.80638 2.95585 2.91825 2.12635 2.93192 2.92425 2.09888 2.91552 2.09851 2.09228 2.90887 2.08782 2.12358 2.08981 2.09265 2.92545 2.11645 2.07978 2.08718 2.08667 2.08908 2.08769 2.09049 2.08557 2.88598 2.09256 2.09220 2.08757 2.08607 2.82244 2.68187 2.68189 2.66410 2.06934 2.66680 2.06671 2.67517 2.06995 2.67475 2.07019 2.07094 2.01970 1.93316 2.01183 1.94411 1.91447 1.96935 1.90499 1.93504 1.85367 1.88221 1.91332 1.96847 1.85362 1.95634 1.88014 1.88677 1.93938 1.90258 1.92240 1.89908 1.93207 1.86650 1.95135 1.89962 1.92649 1.91374 1.90360 1.86713 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0.00015 0.00017 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00002 0.00001 0.00002 0.00012 0.00011 0.00011 0.00012 0.00011 0.00011 0.00015 0.00014 0.00014 0.00005 0.00007 0.00001 0.00006 0.00007 0.00001 0.00002 0.00003 -0.00003 -0.00008 -0.00008 -0.00004 -0.00013 -0.00012 -0.00009 -0.00013 -0.00013 -0.00009 0.00041 0.00061 0.00054 0.00045 0.00065 0.00059 0.00046 0.00065 0.00059 -0.00015 -0.00004 -0.00034 -0.00030 -0.00019 -0.00048 -0.00028 -0.00017 -0.00046 -0.00021 -0.00024 -0.00018 -0.00021 0.00000 0.00001 0.00003 0.00004 0.00005 0.00008 0.00001 0.00005 -0.00005 -0.00003 -0.00006 -0.00004 -0.00005 -0.00006 -0.00008 -0.00010 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00004 0.00005 0.00006 0.00002 -0.00005 0.00000 0.00006 0.00006 0.00006 -0.00008 0.00000 0.00004 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00003 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0.00003 0.00006 0.00000 0.00013 0.00016 0.00010 0.00009 0.00012 0.00007 -0.00011 -0.00009 -0.00009 -0.00019 -0.00017 -0.00017 -0.00019 -0.00017 -0.00017 0.00000 -0.00002 -0.00004 -0.00001 -0.00003 -0.00004 0.00002 0.00000 -0.00002 0.00009 0.00010 0.00010 0.00014 0.00014 0.00014 0.00013 0.00014 0.00014 -0.00001 0.00000 0.00003 0.00002 0.00003 0.00006 0.00003 0.00004 0.00007 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00004 0.00003 0.00003 -0.00013 -0.00012 -0.00007 -0.00017 -0.00016 -0.00012 -0.00025 -0.00024 -0.00019 0.00028 0.00023 0.00021 0.00021 0.00016 0.00014 0.00023 0.00019 0.00017 -0.00021 -0.00023 -0.00024 -0.00026 -0.00003 0.00001 -0.00001 0.00002 0.00003 0.00008 0.00001 0.00006 0.00000 -0.00006 -0.00003 -0.00010 0.00000 -0.00002 -0.00006 -0.00008 0.00001 0.00002 0.00007 0.00009 -0.00001 -0.00002 0.00001 0.00000 0.00034 -0.00008 -0.00001 0.00010 0.00003 0.00009 -0.00014 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00005 -0.00001 0.00001 -0.00002 -0.00003 0.00006 -0.00004 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00001 -0.00023 -0.00014 0.00003 -0.00008 0.00004 -0.00014 0.00007 0.00009 0.00004 -0.00007 0.00000 0.00004 0.00003 -0.00005 -0.00002 0.00003 0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00011 0.00005 0.00004 0.00005 -0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00004 -0.00005 -0.00003 0.00006 -0.00008 0.00007 -0.00007 0.00002 0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00004 0.00002 0.00000 -0.00002 -0.00002 0.00013 -0.00007 0.00010 -0.00010 -0.00004 -0.00013 -0.00004 -0.00017 0.00012 0.00007 0.00013 0.00011 -0.00004 -0.00006 0.00003 -0.00003 0.00000 0.00000 0.00007 -0.00007 0.00001 0.00009 -0.00010 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00145 0.00150 0.00154 -0.00008 -0.00007 -0.00006 -0.00027 -0.00019 -0.00045 -0.00066 -0.00058 0.00012 0.00024 0.00019 0.00054 0.00066 0.00061 0.00082 0.00089 0.00093 0.00050 0.00057 0.00060 0.00000 0.00003 -0.00006 0.00018 0.00021 0.00012 0.00010 0.00014 0.00004 0.00004 0.00003 0.00005 -0.00008 -0.00009 -0.00007 -0.00001 -0.00002 0.00000 -0.00001 -0.00004 -0.00004 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00022 0.00022 0.00021 0.00025 0.00025 0.00025 0.00028 0.00028 0.00028 0.00005 0.00006 0.00004 0.00008 0.00010 0.00007 0.00005 0.00007 0.00005 -0.00006 -0.00006 -0.00003 -0.00011 -0.00011 -0.00008 -0.00009 -0.00009 -0.00006 0.00028 0.00049 0.00047 0.00028 0.00048 0.00047 0.00021 0.00042 0.00040 0.00013 0.00019 -0.00012 -0.00009 -0.00003 -0.00034 -0.00004 0.00002 -0.00029 -0.00043 -0.00048 -0.00042 -0.00047 -0.00003 0.00002 0.00002 0.00007 0.00008 0.00017 0.00002 0.00011 -0.00005 -0.00010 -0.00009 -0.00014 -0.00005 -0.00008 -0.00014 -0.00017 0.00002 0.00003 0.00007 0.00008 0.00003 0.00002 0.00006 0.00005 2.82808 2.63786 2.37606 2.83586 2.81330 2.80647 2.95571 2.91825 2.12633 2.93192 2.92428 2.09888 2.91551 2.09851 2.09228 2.90887 2.08781 2.12356 2.08983 2.09265 2.92547 2.11646 2.07978 2.08720 2.08667 2.08908 2.08770 2.09050 2.08558 2.88593 2.09254 2.09221 2.08754 2.08604 2.82249 2.68183 2.68186 2.66411 2.06934 2.66682 2.06671 2.67517 2.06995 2.67475 2.07019 2.07094 2.01963 1.93316 2.01160 1.94397 1.91450 1.96927 1.90503 1.93490 1.85374 1.88230 1.91336 1.96840 1.85363 1.95638 1.88017 1.88672 1.93935 1.90261 1.92242 1.89910 1.93205 1.86648 1.95136 1.89963 1.92648 1.91363 1.90365 1.86717 1.92219 1.92505 1.92799 1.90607 1.90834 1.87343 1.96753 1.94968 1.89876 1.90153 1.87109 1.87113 1.93885 1.96762 1.90840 1.89108 1.88646 1.86849 1.94774 1.92874 1.93769 1.87689 1.87794 1.89249 1.96931 1.93554 1.89992 1.88035 1.91378 1.86187 1.86871 1.88915 1.88754 1.96688 1.93859 1.91029 2.14312 1.96060 2.17946 2.05639 2.13443 2.09236 2.09576 2.06794 2.11948 2.09172 2.08017 2.11130 2.09449 2.09336 2.09534 2.09746 2.09218 2.09355 2.09459 2.09438 2.09421 -3.11741 -0.99258 1.07546 0.02296 -3.12002 1.05901 -3.05771 -0.96537 -2.99739 -0.83092 1.26142 -1.05120 3.11543 1.07118 2.96870 0.85215 -1.19210 2.74509 -1.39001 0.67214 -1.31675 0.83134 2.89348 -1.01136 1.18167 -3.03805 3.08545 -1.00470 1.05877 1.04523 -3.04492 -0.98146 -0.79256 1.33383 -2.87316 1.36265 -2.79414 -0.71794 -2.89794 -0.77154 1.30465 0.96000 -1.13284 3.10751 -1.23991 2.95043 0.90760 2.96982 0.87697 -1.16587 1.16244 -3.03315 -0.93252 -2.95114 -0.86354 1.23709 -0.88154 1.20606 -2.97650 -0.93625 1.16884 -3.04608 1.15868 -3.01941 -0.95115 -3.07821 -0.97312 1.09515 0.97792 -1.13854 3.09948 3.08636 0.96990 -1.07526 -1.15757 3.00915 0.96399 -1.04418 1.06713 3.11033 3.06431 -1.10757 0.93563 1.04484 -3.12703 -1.08384 -1.14956 3.05840 0.90769 2.99118 0.91596 -1.23476 0.97129 -1.10393 3.02854 -3.12803 0.01691 0.01215 -3.12610 -3.13846 0.00263 -0.00013 3.14096 3.13783 -0.00512 -0.00034 3.13989 0.00037 -3.14154 -3.14070 0.00058 0.00057 -3.14115 -3.13964 0.00183 -0.00014 3.14122 -3.14142 -0.00006 -0.00033 3.14149 3.14139 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.004873 0.001115 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.074804e-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 1 1 2 3 3 3 4 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 15 15 16 16 17 17 18 18 19 19 20 13 14 14 4 7 9 5 10 21 6 11 22 8 23 24 8 25 26 27 28 12 29 30 31 32 33 34 35 36 13 37 38 39 40 15 16 17 18 41 19 42 20 43 20 44 45 1.4964 1.3959 1.2574 1.5006 1.4887 1.4851 1.5642 1.5443 1.1252 1.5515 1.5474 1.1107 1.5428 1.1105 1.1072 1.5393 1.1048 1.1237 1.1059 1.1074 1.5481 1.12 1.1006 1.1045 1.1042 1.1055 1.1048 1.1062 1.1036 1.5272 1.1073 1.1071 1.1047 1.1039 1.4936 1.4192 1.4192 1.4098 1.095 1.4112 1.0937 1.4156 1.0954 1.4154 1.0955 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 3 3 3 5 5 10 4 4 4 6 6 11 5 5 5 8 8 23 3 3 3 8 8 25 6 6 6 7 7 27 3 3 3 12 12 29 4 4 4 31 31 32 5 5 5 34 34 35 9 9 9 13 13 37 1 1 1 12 12 39 1 1 2 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 7 9 9 5 10 21 10 21 21 6 11 22 11 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 13 37 38 37 38 38 12 39 40 39 40 40 2 15 15 16 17 17 18 41 41 19 42 42 20 43 43 20 44 44 19 45 45 115.7206 110.762 115.2693 111.3894 109.6909 112.8354 109.1482 110.8696 106.2073 107.8427 109.6251 112.7851 106.2047 112.0898 107.7242 108.1038 111.118 109.0099 110.1453 108.8093 110.6996 106.9428 111.804 108.8402 110.3797 109.649 109.0684 106.9789 110.1305 110.2986 110.4647 109.21 109.3414 107.3403 112.7288 111.7116 108.793 108.9463 107.2105 107.2041 111.0919 112.7347 109.3414 108.3495 108.0855 107.057 111.599 110.5088 111.0194 107.5369 107.5985 108.4331 112.8338 110.8913 108.8614 107.7306 109.6573 106.6795 107.0765 108.2426 108.1583 112.6868 111.0689 109.4439 122.7856 112.3366 124.8777 117.8208 122.296 119.8829 120.0783 118.4804 121.4413 119.8461 119.1798 120.9741 120.005 119.9412 120.0538 120.1758 119.8731 119.951 120.0119 119.9996 119.9885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D119 D120 D121 D122 14 14 14 13 13 7 7 7 9 9 9 4 4 4 9 9 9 4 4 4 7 7 7 3 3 3 10 10 10 21 21 21 3 3 3 5 5 5 21 21 21 4 4 4 11 11 11 22 22 22 4 4 4 6 6 6 22 22 22 5 5 5 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 9 9 9 37 37 37 38 38 38 1 1 2 2 14 14 17 17 14 14 16 16 15 15 41 41 15 15 42 42 16 16 43 43 17 17 44 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 13 13 13 14 14 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 12 39 40 2 15 5 10 21 5 10 21 8 25 26 8 25 26 12 29 30 12 29 30 6 11 22 6 11 22 6 11 22 31 32 33 31 32 33 31 32 33 8 23 24 8 23 24 8 23 24 34 35 36 34 35 36 34 35 36 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 13 37 38 13 37 38 13 37 38 1 39 40 1 39 40 1 39 40 16 17 16 17 18 41 18 41 19 42 19 42 20 43 20 43 20 44 20 44 19 45 19 45 18 45 18 -178.6979 -56.9566 61.5313 1.3197 -178.7598 60.6801 -175.1782 -55.3009 -171.7117 -47.5701 72.3073 -60.2363 178.487 61.3635 170.0629 48.7863 -68.3373 157.2349 -79.6928 38.4576 -75.4726 47.5997 165.7501 -57.9467 67.703 -174.0639 176.7734 -57.5769 60.6562 59.8816 -174.4687 -56.2356 -45.4127 76.4213 -164.6229 78.0788 -160.0872 -41.1314 -166.0388 -44.2048 74.751 55.0047 -64.9049 178.0496 -71.0423 169.0481 52.0025 170.156 50.2464 -66.7992 66.5906 -173.799 -53.4416 -169.1021 -49.4917 70.8657 -50.5246 69.0858 -170.5568 -53.6459 66.9662 -174.5296 66.3828 -173.005 -54.5009 -176.3716 -55.7594 62.7447 56.0341 -65.2303 177.5889 176.8417 55.5773 -61.6036 -66.3187 172.4169 55.236 -59.8432 61.1142 178.1818 175.5561 -63.4865 53.581 59.8529 -179.1897 -62.1221 -65.8723 175.2228 52.0138 171.3871 52.4822 -70.7267 55.6534 -63.2515 173.5395 -179.1983 0.9964 0.7202 -179.0851 -179.8188 0.1496 -0.0086 179.9598 179.7803 -0.3027 -0.0211 179.8959 0.0238 -179.9915 -179.9437 0.0411 0.0356 -179.9696 -179.8799 0.1149 -0.0093 179.9772 -179.994 -0.0076 -0.0205 179.993 179.9847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 AuxInfo=1/0/N:11,10,20,18,19,8,12,6,16,17,7,9,13,5,4,15,14,3,2,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,9.3,10.3,16.3,17.3,19.1/rA:45OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6s7;s3;s4;s5;s9;s1s12;s1s2;s14;s15;s15;s16;s17;s18s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.293379 0.000000 3.470846 4.933193 0.000000 4.493090 5.943145 1.483330 0.000000 5.477514 6.452015 2.502952 1.555973 0.000000 6.174821 7.038055 2.931510 2.532124 1.535739 0.000000 4.460410 5.675236 1.474228 2.435277 2.920701 2.516790 0.000000 5.453448 6.214941 2.490991 2.921001 2.527840 1.522958 1.526926 0.000000 2.900244 4.871880 1.465714 2.456077 3.827963 4.306594 2.394302 3.771850 0.000000 4.337277 5.865789 2.519009 1.537394 2.537837 3.892299 3.820694 4.370157 2.932248 0.000000 5.249376 5.718846 3.121335 2.586698 1.535598 2.526922 3.709190 3.140921 4.445411 3.030902 0.000000 2.395145 4.194829 2.454848 3.796804 4.951955 5.187189 2.866133 4.241962 1.525257 4.315569 5.328411 0.000000 1.420904 2.696702 2.935713 4.274296 5.163846 5.516192 3.503922 4.525016 2.519880 4.610146 5.087908 1.522661 0.000000 1.372995 1.226695 4.477167 5.390943 6.132402 6.891244 5.450432 6.198498 4.177268 5.104905 5.564876 3.674223 2.374170 0.000000 2.341855 2.389120 5.369270 6.011123 6.806697 7.791114 6.541230 7.306412 4.966007 5.350947 6.192603 4.722502 3.657673 1.463584 0.000000 3.576907 2.919106 6.715254 7.367582 8.079413 9.053180 7.833443 8.534785 6.325137 6.678294 7.332839 5.951389 4.785543 2.467498 1.390235 0.000000 2.727173 3.567404 5.167548 5.524202 6.439903 7.599279 6.510929 7.339974 4.687783 4.578940 5.979116 4.831106 4.124794 2.467631 1.390242 2.416073 0.000000 4.704414 4.293424 7.705530 8.181105 8.916422 10.023095 8.929618 9.644265 7.265586 7.277456 8.167912 7.050902 6.015550 3.746578 2.407926 1.394845 2.789918 0.000000 4.095697 4.758041 6.401934 6.570140 7.463185 8.732285 7.795407 8.604989 5.895503 5.415612 6.978200 6.134817 5.504511 3.746671 2.407879 2.789734 1.394943 2.416069 0.000000 4.911279 5.048876 7.570963 7.834084 8.643696 9.879692 8.912901 9.675358 7.082558 6.732453 8.011055 7.128980 6.315427 4.243854 2.780270 2.415796 2.416075 1.394752 1.394953 0.000000 5.234733 6.874261 2.109920 1.100103 2.156074 2.749754 2.653839 3.251649 2.731073 2.130530 3.500901 4.147647 4.939560 6.266986 6.869590 8.248458 6.298441 9.027275 7.288736 8.604398 0.000000 6.356844 7.390441 3.431589 2.167363 1.098585 2.135016 3.867189 3.447217 4.613522 2.761399 2.132674 5.873886 6.161206 7.001184 7.528697 8.793085 7.009657 9.514958 7.896361 9.113265 2.425148 0.000000 6.796999 7.890862 3.365435 2.814693 2.158278 1.097743 2.813270 2.146947 4.546735 4.200052 3.459705 5.529078 6.115694 7.650617 8.520860 9.830626 8.227049 10.768675 9.327855 10.542663 2.581374 2.384771 0.000000 6.968855 7.564083 3.917309 3.494425 2.180684 1.096165 3.466370 2.159455 5.337629 4.708511 2.699704 6.138079 6.310869 7.542811 8.445471 9.643139 8.313600 10.613924 9.422467 10.514341 3.768427 2.522342 1.758393 0.000000 4.252134 5.294929 2.143082 3.403391 3.894739 3.414600 1.092500 2.087304 2.668303 4.653585 4.435241 2.505751 3.045270 5.209534 6.447867 7.664603 6.622462 8.855074 7.970201 8.988880 3.681522 4.896941 3.771207 4.228523 0.000000 5.179054 6.622168 2.127149 2.728077 3.355436 2.824849 1.098212 2.157649 2.658302 4.133197 4.454981 3.272332 4.256037 6.295563 7.318870 8.645496 7.167062 9.691820 8.399668 9.583070 2.478879 4.096905 2.678640 3.825522 1.765259 0.000000 5.180896 5.551618 2.804398 3.388812 2.853393 2.160260 2.161165 1.096670 4.108661 4.644571 2.890001 4.363795 4.268336 5.710976 6.870110 8.006607 7.062956 9.160427 8.348318 9.311648 3.988950 3.853207 3.054720 2.455800 2.375085 3.060674 0.000000 6.303909 7.002568 3.428191 3.890520 3.471148 2.152359 2.157887 1.096315 4.549469 5.388550 4.130925 4.852960 5.231646 7.069371 8.252275 9.456994 8.347964 10.612131 9.637044 10.692761 4.019519 4.257819 2.428014 2.508521 2.419755 2.440244 1.758229 0.000000 3.880336 5.929153 2.124786 2.755424 4.193043 4.529613 2.659332 4.103322 1.097479 3.317690 5.103703 2.157856 3.466780 5.203460 5.917658 7.272250 5.522579 8.146404 6.631544 7.868218 2.572820 4.831194 4.502845 5.616075 3.026225 2.449189 4.676184 4.729454 0.000000 2.550413 4.685794 2.124759 2.699082 4.138043 4.937386 3.365025 4.604851 1.094547 2.547625 4.586092 2.127736 2.747928 3.778267 4.276824 5.652152 3.780361 6.456201 4.901722 6.141810 3.081528 4.806167 5.225310 5.933655 3.687265 3.666191 4.839139 5.482723 1.759321 0.000000 3.711062 5.002804 2.723914 2.194645 2.938948 4.325908 4.132266 4.625368 3.126551 1.095438 2.869177 4.256395 4.189750 4.256286 4.422697 5.708837 3.710784 6.314813 4.588719 5.840336 3.056232 3.331830 4.855769 5.042021 4.802113 4.675995 4.645618 5.703769 3.801629 2.582201 0.000000 4.308070 6.141927 2.902775 2.189789 3.484129 4.693616 4.209537 5.043256 2.764941 1.094921 4.104525 4.182694 4.691907 5.223606 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AuxInfo=1/0/N:11,10,20,18,19,8,12,6,16,17,7,9,13,5,4,15,14,3,2,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,9.3,10.3,16.3,17.3,19.1/rA:45OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6s7;s3;s4;s5;s9;s1s12;s1s2;s14;s15;s15;s16;s17;s18s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330337 0.000000 3.678235 5.151071 0.000000 4.487092 5.898497 1.500619 0.000000 5.458027 6.364392 2.506044 1.564169 0.000000 6.346483 7.224493 2.941599 2.546361 1.551504 0.000000 4.856943 6.160910 1.488720 2.460080 2.937497 2.526750 0.000000 5.793111 6.647466 2.507608 2.956525 2.551929 1.542829 1.539307 0.000000 3.000754 4.974727 1.485073 2.521883 3.869211 4.372470 2.456492 3.823443 0.000000 4.071280 5.516204 2.536788 1.544269 2.559765 3.920942 3.849203 4.413588 2.953648 0.000000 5.117502 5.466212 3.102594 2.591523 1.547446 2.570504 3.719717 3.165250 4.404526 3.045255 0.000000 2.431787 4.236165 2.525577 3.856514 4.971073 5.333940 3.140697 4.423851 1.548083 4.224900 5.163833 0.000000 1.496379 2.741827 3.047754 4.244333 5.084609 5.638512 3.874363 4.788117 2.561991 4.362139 4.809962 1.527193 0.000000 1.395935 1.257365 4.716307 5.367482 6.088985 7.080463 5.905340 6.607973 4.297432 4.783719 5.414053 3.726877 2.449659 0.000000 2.400858 2.441199 5.663579 6.032865 6.822796 8.005040 6.997481 7.738061 5.145604 5.094702 6.179078 4.821657 3.778563 1.493569 0.000000 3.701409 2.883627 6.875116 7.167503 7.772013 8.993114 8.189970 8.780200 6.494147 6.179423 6.922764 6.130849 4.941181 2.494662 1.419183 0.000000 2.783946 3.715316 5.719559 5.927334 6.936337 8.185155 7.125859 8.032038 4.994293 4.808013 6.565673 4.927389 4.279636 2.551453 1.419196 2.456657 0.000000 4.851754 4.292691 7.935063 8.060817 8.700209 10.021256 9.318549 9.937884 7.498007 6.892005 7.904028 7.268383 6.202554 3.797923 2.450925 1.409781 2.832846 0.000000 4.195097 4.889068 6.959894 6.983214 7.963861 9.304529 8.400814 9.285073 6.246838 5.696784 7.593607 6.288904 5.690833 3.834901 2.449302 2.828600 1.411208 2.451910 0.000000 5.050128 5.122152 7.973569 7.980895 8.787940 10.164042 9.413736 10.166580 7.393770 6.681859 8.207680 7.337343 6.517677 4.321754 2.828978 2.446948 2.450095 1.415637 1.415416 0.000000 5.307486 6.916957 2.150740 1.125218 2.166850 2.734084 2.670336 3.270583 2.886865 2.171571 3.522748 4.364273 5.048438 6.307519 6.908391 8.099664 6.634765 8.925414 7.623475 8.714481 0.000000 6.245114 7.176458 3.434329 2.156361 1.110682 2.165641 3.889650 3.488770 4.663930 2.754693 2.167107 5.900565 6.043127 6.827187 7.383536 8.280260 7.377407 9.077713 8.263784 9.071406 2.410855 0.000000 6.965450 8.085583 3.364103 2.812026 2.182374 1.110483 2.807934 2.172161 4.629124 4.210427 3.512849 5.748968 6.292855 7.824107 8.682788 9.745918 8.708766 10.717423 9.785756 10.737130 2.530353 2.422716 0.000000 7.143058 7.748700 3.942433 3.514940 2.194600 1.107189 3.495763 2.194033 5.407004 4.743149 2.761395 6.271126 6.419093 7.736798 8.671530 9.547997 8.954852 10.580841 10.049972 10.812416 3.754483 2.547648 1.782033 0.000000 4.736939 5.971269 2.121138 3.412900 3.938590 3.486149 1.104826 2.175736 2.607387 4.650165 4.478191 2.724693 3.522718 5.808629 7.026649 8.223167 7.245775 9.424310 8.586899 9.587064 3.679383 4.944414 3.815902 4.339023 0.000000 5.585702 7.118861 2.155058 2.734876 3.360582 2.816291 1.123748 2.182318 2.794786 4.143508 4.467758 3.704300 4.710665 6.739405 7.728870 8.984923 7.681207 10.041009 8.896102 10.003124 2.456989 4.096711 2.635834 3.833587 1.791245 0.000000 5.495694 5.983936 2.797169 3.406118 2.858897 2.187941 2.170864 1.105880 4.095314 4.667873 2.888182 4.406577 4.430669 6.129938 7.343776 8.276208 7.825241 9.496395 9.107121 9.871220 4.002292 3.881513 3.092589 2.512357 2.473638 3.093825 0.000000 6.718940 7.554992 3.454716 3.939906 3.515058 2.191186 2.173676 1.107381 4.621199 5.444867 4.174224 5.112812 5.597195 7.569571 8.753440 9.804966 9.053093 10.990097 10.326601 11.228365 4.048521 4.324592 2.479903 2.560003 2.515485 2.474197 1.783047 0.000000 3.954900 6.030083 2.165729 2.978313 4.387317 4.683726 2.650286 4.149668 1.119979 3.538834 5.202446 2.185587 3.513978 5.306185 6.068962 7.453553 5.747025 8.387670 6.918879 8.156929 2.912706 5.075567 4.685763 5.773870 2.784677 2.530594 4.651388 4.766246 0.000000 2.615917 4.746029 2.114182 2.619944 4.065869 4.900185 3.388706 4.616255 1.100573 2.424721 4.496975 2.148502 2.771821 3.857781 4.430002 5.798203 4.083383 6.676252 5.259022 6.450471 3.047220 4.701792 5.163982 5.908816 3.669702 3.691133 4.835394 5.512534 1.787392 0.000000 3.292586 4.497411 2.710127 2.198240 2.969952 4.364997 4.141476 4.660314 3.044041 1.104491 2.891440 3.978766 3.744806 3.800289 4.121367 5.149198 4.029818 5.935041 4.996251 5.870363 3.095092 3.350870 4.878643 5.098129 4.776333 4.676251 4.658773 5.748979 3.891522 2.429499 0.000000 4.085849 5.861048 2.967873 2.218574 3.516284 4.731560 4.271815 5.112928 2.860791 1.104218 4.133680 4.187825 4.545963 4.942514 5.087015 6.270037 4.514286 6.869279 5.317995 6.456135 2.446090 3.652926 4.846688 5.643885 4.984862 4.378900 5.467700 6.080453 3.223043 2.094743 1.790834 0.000000 5.026976 6.255940 3.463614 2.176627 2.648922 4.112326 4.628610 4.935700 4.035462 1.105494 3.116958 5.322502 5.385678 5.569280 5.723092 6.658898 5.410782 7.237826 6.110737 6.992640 2.594883 2.398431 4.338966 4.770925 5.532581 4.852774 5.209028 5.942258 4.541196 3.509400 1.788884 1.776946 0.000000 4.982778 5.256240 3.618379 2.917315 2.207640 3.530051 4.532612 4.196741 4.700625 2.776082 1.104756 5.489432 5.000043 5.109065 5.638243 6.279118 5.980390 7.137496 6.876191 7.408677 3.875195 2.465228 4.347186 3.740792 5.284328 5.235539 3.934806 5.236877 5.555885 4.529840 2.441964 3.859953 2.644066 0.000000 6.100399 6.182286 4.044006 3.546793 2.194962 2.747349 4.384016 3.464108 5.418016 4.084651 1.106242 6.109558 5.705729 6.288716 7.076121 7.696600 7.555476 8.676572 8.551702 9.069501 4.347201 2.570256 3.725950 2.475312 5.115268 5.113780 3.083709 4.301688 6.176051 5.583054 3.962247 5.179885 3.997224 1.783469 0.000000 4.398583 4.605033 2.748157 2.805155 2.199487 2.922612 3.360329 2.942669 3.965732 3.325070 1.103638 4.430471 3.917993 4.680507 5.642842 6.411540 6.182681 7.525107 7.331386 7.935568 3.843454 3.091672 3.944855 3.224423 3.888778 4.304375 2.383961 3.969417 4.875689 4.170253 2.933518 4.325545 3.710770 1.782069 1.792727 0.000000 3.383718 4.839468 2.812721 4.284448 5.220669 5.262475 2.871138 4.101258 2.201212 4.965754 5.463539 1.107335 2.142087 4.559048 5.780846 7.028169 5.994565 8.230122 7.369343 8.379899 4.708943 6.221844 5.660658 6.153249 2.107413 3.437837 4.081647 4.590715 2.556231 3.081720 4.800262 5.026355 6.033234 5.976768 6.292570 4.671131 0.000000 2.630847 4.618249 3.462935 4.663602 5.919170 6.329504 4.079081 5.453400 2.174970 4.836562 6.166108 1.107143 2.166944 3.953351 4.857976 6.203430 4.777609 7.243884 6.070449 7.188967 5.045104 6.779081 6.650238 7.305675 3.630485 4.454349 5.497256 6.089644 2.460337 2.480537 4.612206 4.564325 5.939641 6.397422 7.149281 5.470646 1.776432 0.000000 2.120008 2.651305 4.035550 5.303710 6.052702 6.485458 4.642525 5.482088 3.534931 5.459421 5.669868 2.203192 1.104694 2.690012 4.086217 5.092090 4.765567 6.406724 6.151245 6.857535 6.096351 7.049056 7.176302 7.201750 4.081362 5.497678 5.009381 6.179524 4.369424 3.806330 4.796756 5.634950 6.469274 5.891190 6.473924 4.687778 2.467441 2.564800 0.000000 2.118329 2.728751 2.669886 3.782015 4.327363 4.867561 3.462449 4.069736 2.768062 4.041203 3.867119 2.182434 1.103898 2.721801 4.091874 5.118658 4.733920 6.418513 6.116847 6.843228 4.716127 5.326671 5.649798 5.540752 3.257473 4.451559 3.560177 4.940733 3.815617 3.054710 3.382326 4.488374 4.970616 4.140050 4.689842 2.898218 2.563132 3.091328 1.803004 0.000000 4.034171 2.535502 7.122863 7.505315 7.948233 9.084218 8.340262 8.796938 6.879765 6.665986 6.939201 6.385089 5.033551 2.662658 2.166878 1.095049 3.438559 2.190244 3.923367 3.449151 8.509354 8.521752 9.924524 9.550012 8.311142 9.227296 8.170766 9.789483 7.900783 6.318345 5.584515 6.900625 7.148628 6.359671 7.605574 6.340966 7.167946 6.562469 5.032515 5.085421 0.000000 2.421677 4.022983 5.022063 5.275584 6.454211 7.631759 6.403710 7.443938 4.132521 4.238514 6.309074 4.175551 3.833913 2.767572 2.173400 3.442190 1.093656 3.926400 2.185450 3.447216 5.873234 6.916795 8.058981 8.488698 6.527470 6.857266 7.359300 8.429988 4.778994 3.185211 3.627495 3.783866 4.963198 5.840074 7.362726 5.939120 5.272861 3.946681 4.446615 4.393992 4.330526 0.000000 5.827060 4.952636 8.886826 8.990389 9.522182 10.847510 10.251527 10.785327 8.522004 7.825282 8.618405 8.257207 7.111906 4.668485 3.443460 2.174583 3.928217 1.095372 3.444661 2.181064 9.887095 9.875996 11.587363 11.338245 10.352666 11.013971 10.280815 11.837040 9.439011 7.724481 6.846444 7.864961 8.101120 7.818300 9.307890 8.249794 9.184027 8.261270 7.242323 7.264787 2.527743 5.021767 0.000000 4.840395 5.852709 7.295866 7.217124 8.302035 9.649944 8.733399 9.699962 6.491327 5.878471 8.109255 6.681759 6.308809 4.722902 3.442192 3.924095 2.175239 3.444114 1.095498 2.179864 7.717073 8.515510 10.020296 10.447596 8.969350 9.103471 9.637164 10.726440 7.016704 5.447665 5.355446 5.322727 6.241001 7.392109 9.101586 7.935489 7.781444 6.368142 6.839538 6.788794 5.018854 2.519736 4.349192 0.000000 6.119644 6.196310 8.948574 8.863686 9.664756 11.081465 10.405526 11.157935 8.359665 7.495554 9.108777 8.365596 7.596360 5.417571 3.924871 3.439454 3.442035 2.180913 2.180595 1.095894 9.548090 9.866326 11.620423 11.720196 10.615384 10.953457 10.890075 12.228212 9.073924 7.377016 6.747436 7.217918 7.710103 8.254386 9.950982 8.906853 9.422176 8.176572 7.941985 7.923663 4.357833 4.353719 2.512154 2.510111 0.000000 0.6169681 0.1559759 0.1478683 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 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 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= 14535 NPrTT= 72885 LenC2= 12754 LenP2D= 40025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.05D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 240 242 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -866.388907510029 -866.544208276809 -0.155300766781 -866.689813007172 -0.145604730363 -865.422448740332 1.267364266840 -866.688163349808 -1.265714609476 -866.831805701597 -0.143642351788 -866.832988024622 -0.001182323026 -866.833508434369 -0.000520409747 -866.833614402941 -0.000105968572 -866.833608695524 0.000005707417 -866.833606513432 0.000002182092 -866.833609743930 -0.000003230498 -866.833609655891 0.000000088039 -866.833609840928 -0.000000185037 -866.833609843444 -0.000000002516 -866.833609843721 -0.000000000277 -866.833609843724 -0.000000000003 -866.833609843730 -0.000000000006 -866.833609844 18 8.636123462805e+02 -5.210050820764e+03 1.883867097692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.64361449e-01 4.09868310e-01 1.00157601e+00 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010214295 0.017513825 0.017284443 0.004149278 -0.025138710 -0.036174431 -0.001933891 0.001928177 -0.005159772 -0.004085260 0.009914939 -0.011077469 0.000496539 -0.004070856 -0.004564702 0.002888441 0.001410115 0.001507271 0.005427671 0.000279864 -0.017518130 0.002547222 0.002540257 -0.001885730 -0.003128418 -0.004264202 -0.004457923 -0.001870623 -0.003376888 0.002799043 -0.003473731 0.001230387 0.000871445 -0.015038860 0.003165150 0.010973342 0.025791890 -0.027668382 -0.002857471 -0.005829922 0.013544968 0.014848314 0.009245829 -0.005759025 0.001902070 -0.013387443 -0.005676709 -0.010736588 0.004985802 0.015189690 0.013244385 -0.009550204 -0.002785306 -0.005002502 0.002603376 0.008190699 0.006010151 -0.009782830 0.008506756 0.003534200 0.011875169 0.000868189 0.010644603 0.001030642 0.006483857 0.005122462 0.005640794 0.000326834 0.006323973 0.002885421 0.003584831 -0.005769041 -0.007964374 -0.005168322 0.003972799 0.009016998 -0.000241176 0.012471707 -0.004824979 -0.000996280 -0.003972035 0.004974882 -0.005765849 0.000223669 0.008465747 -0.000840817 0.013095466 -0.002946800 0.004182261 -0.002399217 -0.004001510 -0.001660933 -0.004480192 -0.003120073 -0.000488547 0.005989606 0.003754908 0.005040165 -0.001587878 -0.005610571 0.004353074 0.000109269 0.004674419 0.001662029 -0.005072757 -0.003167860 -0.005210010 -0.000086108 0.004380421 -0.002998270 -0.004113858 -0.004593428 -0.003035031 0.004789416 -0.002768304 -0.006829952 -0.004460464 0.003214937 0.002594062 -0.004079927 0.003005983 -0.004936178 -0.003621528 0.005732825 -0.003710333 0.000338818 -0.005724607 -0.001159040 -0.002396526 0.001262709 0.005061430 0.003816025 -0.005033922 0.004209256 0.001601776 0.036174431 0.008080359 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -866.852969236793 -866.853001216871 -0.000031980078 -866.853001160356 0.000000056515 -866.853001327334 -0.000000166977 -866.853001404793 -0.000000077459 -866.853001414767 -0.000000009974 -866.853001414987 -0.000000000220 -866.853001415029 -0.000000000042 -866.853001415029 0.000000000000 -866.853001415 9 8.623434797554e+02 -5.156908586539e+03 1.858187674624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 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= 31375 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798317 -18.751116 -13.982076 -10.021613 -9.943714 -9.926064 -9.920613 -9.918323 -9.915878 -9.915219 -9.914621 -9.913848 -9.913092 -9.911625 -9.899175 -9.893060 -9.885835 -9.884647 -9.878258 -9.867807 -0.998387 -0.920414 -0.834379 -0.786088 -0.731343 -0.709033 -0.694832 -0.690105 -0.682734 -0.636181 -0.619075 -0.597649 -0.580024 -0.556696 -0.548411 -0.530219 -0.518581 -0.496612 -0.479122 -0.466340 -0.438120 -0.431153 -0.427294 -0.415499 -0.408009 -0.400659 -0.397466 -0.391173 -0.386652 -0.384208 -0.380864 -0.370669 -0.360748 -0.357108 -0.338907 -0.335393 -0.329055 -0.327555 -0.324826 -0.319691 -0.314774 -0.309748 -0.308935 -0.301038 -0.296690 -0.288978 -0.283541 -0.270482 -0.257493 -0.254644 -0.248679 -0.234506 -0.234043 -0.221394 -0.159695 -0.082422 -0.044742 0.006165 0.053159 0.078996 0.086006 0.089136 0.094648 0.098636 0.103691 0.106135 0.111854 0.115398 0.125135 0.127083 0.130013 0.133039 0.134328 0.137375 0.144770 0.154619 0.156083 0.159418 0.163094 0.169779 0.170175 0.174222 0.180346 0.183291 0.183924 0.190157 0.196798 0.197523 0.200858 0.208515 0.213236 0.217178 0.221052 0.226044 0.230938 0.238473 0.243511 0.253557 0.255049 0.256704 0.262018 0.273694 0.277407 0.280710 0.288033 0.295465 0.299216 0.309244 0.313321 0.316629 0.331138 0.332095 0.338820 0.339865 0.343972 0.349440 0.361539 0.361877 0.363790 0.372073 0.375889 0.381532 0.383663 0.395915 0.402308 0.404555 0.408586 0.413231 0.424412 0.427276 0.435594 0.443514 0.455396 0.458401 0.465999 0.470216 0.476915 0.483460 0.487552 0.502384 0.504350 0.516156 0.523827 0.524822 0.545371 0.547841 0.573875 0.582173 0.592113 0.608673 0.612709 0.629981 0.635544 0.665639 0.691318 0.708111 0.725829 0.729028 0.746298 0.777464 0.804874 0.849882 0.858446 0.868590 0.881973 0.888194 0.903380 0.910881 0.925551 0.938036 0.949565 0.962072 0.974061 0.980056 0.996291 1.006823 1.024698 1.026590 1.044697 1.058221 1.065035 1.071995 1.084191 1.104535 1.109337 1.120211 1.123290 1.135525 1.148759 1.159685 1.169639 1.181723 1.188454 1.205575 1.206449 1.218827 1.257693 1.267774 1.288745 1.317754 1.341661 1.347438 1.357603 1.403755 1.434891 1.485902 1.493331 1.609004 1.682855 1.794036 22.275369 22.470183 22.480824 22.519020 22.547332 22.578485 22.583024 22.597511 22.626361 22.654409 22.660143 22.662356 22.672891 22.678149 22.693639 22.697435 22.768015 31.569055 41.524733 41.568908 29.115592 29.117142 22.049210 15.956263 15.958802 15.953733 15.960043 15.956253 15.954556 15.955862 15.955763 15.954763 15.958049 15.957988 15.956639 15.958827 15.957540 15.957739 15.955985 15.956782 2.481144 2.805580 1.666376 1.509383 1.391437 1.572545 1.387274 1.597140 1.621948 1.500117 1.543861 1.408370 1.546657 1.468728 1.466574 1.407585 1.527472 1.471136 1.272562 1.219369 1.397756 1.118493 1.177652 1.278666 1.385982 1.002345 1.217513 1.191233 1.870271 1.386662 1.213657 1.252593 1.168655 1.228760 1.419313 1.164831 1.102371 1.149014 1.207680 1.372292 1.316971 1.309847 1.356428 1.227864 1.339377 1.881597 1.214185 1.231991 1.406657 1.430625 2.097685 1.289873 1.235892 2.450647 1.663573 1.775288 1.388543 1.921296 1.922465 1.142471 1.258626 1.214372 1.130377 1.139532 1.389882 1.661565 1.219719 1.221708 1.137910 1.135147 1.082328 1.086256 1.200329 1.252160 1.228984 1.256289 1.307295 1.349816 1.409574 1.205449 1.503987 1.479271 1.204089 1.345527 1.444555 1.496151 1.360404 1.238257 1.375210 1.266313 1.276076 1.297806 1.336044 1.332111 1.468611 1.523125 1.343682 1.488029 1.482028 1.260651 1.528547 1.384024 1.411733 1.444929 1.652839 1.506810 1.425440 1.354411 1.535736 1.415848 1.455600 1.588579 1.603839 1.836179 1.414466 1.607446 2.056473 1.644162 1.620305 1.881810 1.850107 2.212103 1.633806 1.720518 2.281911 1.933123 1.952943 1.896541 2.305117 2.285724 1.729871 2.410733 1.840818 2.073718 2.294146 2.236424 2.091494 2.005459 2.128462 2.060827 2.037520 1.813262 1.968613 2.177822 2.421372 2.047517 2.003973 1.883664 2.203201 1.902262 2.450489 2.595558 1.965632 2.018280 2.249872 2.781596 2.467738 2.121199 2.276226 2.352872 2.529902 2.716472 2.825681 2.953399 2.870486 2.810413 2.915171 2.931091 2.766000 2.908764 2.976134 3.014617 2.919875 2.875257 2.830499 2.970619 2.999057 2.788503 3.008009 2.936554 3.008917 2.864685 2.732006 2.643053 2.710479 2.670650 2.709102 2.689853 2.716321 2.719493 2.720396 2.656725 2.726509 2.765107 2.797622 2.763779 2.729994 2.743914 2.776971 2.800480 2.746240 2.906657 2.885640 2.932008 2.823488 2.923705 3.042792 4.112526 5.023273 5.382177 57.409957 57.411467 57.408435 57.409301 57.405783 57.406469 57.402938 57.407647 57.403376 57.388595 57.388216 57.393434 57.387558 57.392042 57.383495 57.380064 57.380963 80.072144 105.849173 105.839566 8.623434797554D+02 PT5544.500S 2017-05-12T15:53:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.257030 -0.230720 -0.104443 0.033785 -0.057426 -0.461327 -0.372215 -0.441835 -0.347468 -0.815452 -0.770944 -0.514575 -0.245508 0.182558 0.254863 -0.377409 -0.344226 -0.226690 -0.231235 -0.231152 0.182860 0.193674 0.199391 0.215621 0.214168 0.185826 0.223634 0.195357 0.192746 0.238747 0.240762 0.218427 0.224242 0.226280 0.207698 0.245455 0.222150 0.223591 0.217635 0.253947 0.267334 0.259102 0.237522 0.235582 0.236695 0.00000 -9.92606 -9.92061 -9.91832 -9.91588 -9.91522 -9.91462 -9.91385 -9.91309 -9.91162 -9.89917 -9.89306 -9.88583 -9.88465 -9.87826 -9.86781 -0.99839 -0.92041 -0.83438 -0.78609 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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 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-0.07763 0.01466 -0.00043 0.05505 -0.02366 0.02825 -0.02596 0.00625 0.00714 -0.00006 -0.02908 0.00027 -0.01068 0.00349 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 C 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 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 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|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 1.13239 0.85929 0.94762 0.90691 1.04838 1.19121 1.17774 0.24876 0.40345 0.38158 1.13253 0.85916 0.97473 0.86012 1.23223 1.08170 1.06161 0.43451 0.35725 0.26569 1.15941 0.83086 0.82549 0.79166 0.97118 0.91033 1.12347 0.12997 0.07849 0.31387 1.17442 0.81408 0.73014 0.55992 0.89013 0.77649 0.89926 0.05073 -0.01525 0.09552 1.17436 0.81408 0.72271 0.58209 0.85688 0.89690 0.84851 0.02954 0.11573 0.00723 1.17431 0.81420 0.72301 0.63362 0.87726 0.85930 0.91635 0.13846 0.07900 0.23405 1.17434 0.81417 0.73147 0.62828 0.82020 0.90414 0.90262 0.07864 0.16418 0.14389 1.17428 0.81422 0.72321 0.62440 0.90786 0.87328 0.88212 0.16016 0.11145 0.14121 1.17432 0.81419 0.72997 0.64065 0.89405 0.89482 0.84466 0.12435 0.09140 0.11853 1.17423 0.81426 0.72281 0.72133 0.88793 0.90477 0.92134 0.16818 0.24173 0.24258 1.17424 0.81432 0.72286 0.70454 0.90425 0.92878 0.87598 0.19714 0.25909 0.17380 1.17428 0.81415 0.72544 0.63202 0.89625 0.88791 0.88409 0.15435 0.13670 0.13752 1.17444 0.81413 0.75007 0.61455 0.77078 0.86380 0.94072 0.06712 0.13703 0.12173 1.17460 0.81387 0.80478 0.22585 0.82976 0.81130 0.81120 0.08713 0.12584 0.10394 1.17435 0.81390 0.75430 0.47154 0.86921 0.83214 0.90762 0.00574 0.10316 -0.14170 1.17441 0.81402 0.75584 0.55862 0.86418 0.81876 0.91977 0.08060 0.17177 0.18533 1.17441 0.81400 0.75528 0.56203 0.89341 0.81041 0.89912 0.15089 0.14040 0.13518 1.17441 0.81416 0.75583 0.52180 0.88743 0.81932 0.89928 0.14540 0.12997 0.07308 1.17441 0.81415 0.75560 0.51873 0.86922 0.82580 0.91057 0.02609 0.17272 0.15227 1.17445 0.81416 0.75949 0.52482 0.88308 0.82170 0.88817 0.14307 0.19679 0.01791 0.51379 0.31059 0.51793 0.29522 0.51410 0.29302 0.51525 0.27214 0.51984 0.27656 0.51045 0.31648 0.51391 0.26945 0.51377 0.29411 0.51287 0.30239 0.51744 0.24560 0.50868 0.24774 0.51332 0.27563 0.51047 0.26930 0.51321 0.26229 0.51124 0.28482 0.50954 0.25191 0.51274 0.28830 0.51056 0.27279 0.51331 0.25965 0.50866 0.24005 0.51031 0.21899 0.51230 0.22557 0.51538 0.25186 0.51557 0.25459 0.51550 0.25301 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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.297330 -0.259527 -0.134732 0.024560 -0.048026 -0.449575 -0.361944 -0.412186 -0.326941 -0.799165 -0.755008 -0.442696 -0.254372 0.211718 0.209723 -0.343298 -0.335112 -0.220683 -0.219554 -0.223639 0.175611 0.186849 0.192880 0.212609 0.203608 0.173077 0.216642 0.192116 0.184745 0.236951 0.243587 0.211050 0.220230 0.224499 0.203938 0.238548 0.198958 0.216651 0.227038 0.251296 0.270697 0.262128 0.232757 0.229837 0.231483 0.00000 3.41461254e-01 4.97201349e-01 9.72793512e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8679 1.2638 2.4726 2.9093 -108.1417 -118.8482 -121.8006 -9.4623 -1.0506 -2.1384 8.1218 -2.5847 -5.5371 -9.4623 -1.0506 -2.1384 -105.5117 -26.1086 0.8825 -10.3960 36.0779 -13.4313 -22.0129 6.8001 9.4617 -3.7203 -7564.3032 -1469.3185 -1042.3583 -138.7616 183.5883 108.6671 38.5993 74.8401 44.2596 -1537.5740 -1460.5425 -436.1098 40.0599 -4.4214 7.2738 0 -866.8530014 3.324E-9 1.547E-5 6.0383486,-1.9216471,-4.1167016,-7.0349572,-0.7810727,-1.5898748 C01 [X(C17H25N1O2)] 0.3414613 0.4972013 0.9727935 @ -0.000044971 0.000047153 -0.000014936 -0.000014055 0.000011088 0.000004873 -0.000014239 -0.000004144 -0.000043661 0.000027465 0.000019572 -0.000006302 -0.000014865 -0.000000845 0.000039387 0.000001269 0.000000950 0.000001010 0.000006773 -0.000012385 0.000006698 0.000001699 0.000013311 -0.000008454 -0.000003718 -0.000005319 0.000033100 0.000001296 0.000003408 -0.000001253 -0.000012166 0.000009554 0.000005489 0.000002406 -0.000003739 -0.000019395 0.000041986 -0.000035156 -0.000014483 0.000059361 -0.000042147 0.000005860 -0.000046831 0.000032143 -0.000000193 0.000037949 -0.000006060 0.000020061 0.000013394 -0.000039338 -0.000017377 -0.000010140 -0.000000199 0.000008129 -0.000003732 0.000004234 0.000013913 -0.000001255 0.000002290 0.000015097 0.000002929 -0.000001620 0.000005464 -0.000006629 0.000005311 0.000005202 0.000004742 0.000003082 -0.000000657 -0.000001476 0.000007010 -0.000002641 0.000004444 -0.000002416 -0.000019193 -0.000001923 -0.000003512 -0.000005063 -0.000005177 0.000005774 -0.000011389 0.000000883 0.000001976 -0.000005840 0.000011236 -0.000006051 -0.000000361 -0.000005137 -0.000010397 -0.000014569 -0.000000949 -0.000006111 -0.000002302 0.000000780 -0.000005521 0.000007307 0.000001229 -0.000000071 0.000010495 -0.000006754 0.000011460 0.000008038 0.000002810 0.000010003 -0.000001279 -0.000003489 0.000005925 -0.000002402 -0.000000595 -0.000010230 -0.000012617 -0.000000949 -0.000006324 -0.000009855 -0.000002606 -0.000002276 -0.000011547 -0.000006130 0.000007626 -0.000001913 -0.000014305 0.000008903 -0.000001518 -0.000000589 0.000007577 0.000009958 0.000001483 0.000005938 0.000004006 0.000001579 -0.000015185 0.000013262 -0.000003031 -0.000005240 0.000011852 250.18739999999985 AuxInfo=1/0/N:11,10,20,18,19,8,12,6,16,17,7,9,13,5,4,15,14,3,2,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,9.3,10.3,16.3,17.3,19.1/rA:45OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6s7;s3;s4;s5;s9;s1s12;s1s2;s14;s15;s15;s16;s17;s18s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000049076 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:11,10,20,18,19,8,12,6,16,17,7,9,13,5,4,15,14,3,2,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,9.3,10.3,16.3,17.3,19.1/rA:45OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6s7;s3;s4;s5;s9;s1s12;s1s2;s14;s15;s15;s16;s17;s18s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15114.inp" -scrdir="/scratch/" chk=000049076-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 000049076 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000590 0.000130 0.065544 0.025741 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.398635e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1569.5243982783 250 580 250 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 250.18739999999985 AuxInfo=1/0/N:11,10,20,18,19,8,12,6,16,17,7,9,13,5,4,15,14,3,2,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,9.3,10.3,16.3,17.3,19.1/rA:45OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6s7;s3;s4;s5;s9;s1s12;s1s2;s14;s15;s15;s16;s17;s18s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330337 0.000000 3.678234 5.151071 0.000000 4.487091 5.898497 1.500619 0.000000 5.458027 6.364392 2.506044 1.564169 0.000000 6.346484 7.224493 2.941600 2.546362 1.551504 0.000000 4.856943 6.160910 1.488721 2.460080 2.937497 2.526750 0.000000 5.793111 6.647466 2.507609 2.956526 2.551929 1.542829 1.539307 0.000000 3.000753 4.974727 1.485073 2.521884 3.869211 4.372471 2.456492 3.823443 0.000000 4.071280 5.516203 2.536787 1.544268 2.559765 3.920942 3.849202 4.413588 2.953648 0.000000 5.117502 5.466212 3.102595 2.591524 1.547447 2.570504 3.719717 3.165250 4.404527 3.045256 0.000000 2.431787 4.236165 2.525577 3.856515 4.971074 5.333941 3.140697 4.423851 1.548082 4.224900 5.163834 0.000000 1.496379 2.741826 3.047754 4.244333 5.084609 5.638513 3.874363 4.788117 2.561991 4.362139 4.809963 1.527194 0.000000 1.395935 1.257365 4.716307 5.367482 6.088985 7.080463 5.905340 6.607974 4.297432 4.783719 5.414053 3.726877 2.449659 0.000000 2.400858 2.441199 5.663578 6.032864 6.822796 8.005040 6.997480 7.738061 5.145604 5.094702 6.179078 4.821657 3.778562 1.493569 0.000000 3.701409 2.883628 6.875116 7.167503 7.772014 8.993115 8.189970 8.780201 6.494147 6.179424 6.922765 6.130849 4.941180 2.494662 1.419183 0.000000 2.783946 3.715316 5.719558 5.927333 6.936337 8.185155 7.125859 8.032038 4.994293 4.808013 6.565673 4.927389 4.279636 2.551453 1.419195 2.456657 0.000000 4.851754 4.292691 7.935063 8.060817 8.700210 10.021257 9.318549 9.937885 7.498008 6.892006 7.904029 7.268383 6.202554 3.797923 2.450925 1.409781 2.832846 0.000000 4.195097 4.889068 6.959894 6.983214 7.963862 9.304530 8.400814 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4.942514 5.087014 6.270037 4.514286 6.869279 5.317995 6.456135 2.446090 3.652926 4.846688 5.643885 4.984862 4.378900 5.467699 6.080453 3.223043 2.094743 1.790834 0.000000 5.026977 6.255940 3.463614 2.176627 2.648922 4.112326 4.628610 4.935701 4.035463 1.105495 3.116958 5.322503 5.385678 5.569281 5.723092 6.658899 5.410783 7.237827 6.110738 6.992641 2.594883 2.398430 4.338966 4.770925 5.532582 4.852775 5.209028 5.942258 4.541196 3.509400 1.788885 1.776947 0.000000 4.982778 5.256239 3.618379 2.917314 2.207640 3.530050 4.532612 4.196741 4.700625 2.776082 1.104756 5.489432 5.000043 5.109066 5.638243 6.279118 5.980389 7.137496 6.876191 7.408677 3.875196 2.465227 4.347185 3.740792 5.284327 5.235540 3.934805 5.236877 5.555884 4.529840 2.441965 3.859953 2.644066 0.000000 6.100400 6.182286 4.044007 3.546794 2.194963 2.747348 4.384016 3.464109 5.418017 4.084652 1.106242 6.109559 5.705730 6.288717 7.076122 7.696601 7.555476 8.676573 8.551703 9.069502 4.347202 2.570256 3.725949 2.475312 5.115268 5.113781 3.083709 4.301689 6.176051 5.583055 3.962248 5.179885 3.997224 1.783469 0.000000 4.398584 4.605033 2.748157 2.805155 2.199487 2.922612 3.360329 2.942669 3.965733 3.325070 1.103637 4.430472 3.917994 4.680508 5.642842 6.411541 6.182681 7.525108 7.331386 7.935568 3.843454 3.091672 3.944854 3.224422 3.888778 4.304376 2.383961 3.969417 4.875689 4.170253 2.933519 4.325545 3.710769 1.782068 1.792727 0.000000 3.383717 4.839467 2.812721 4.284448 5.220669 5.262476 2.871138 4.101259 2.201212 4.965754 5.463540 1.107334 2.142087 4.559048 5.780845 7.028168 5.994564 8.230122 7.369343 8.379899 4.708944 6.221844 5.660658 6.153249 2.107413 3.437837 4.081648 4.590715 2.556232 3.081720 4.800262 5.026355 6.033235 5.976768 6.292570 4.671132 0.000000 2.630847 4.618249 3.462935 4.663602 5.919170 6.329505 4.079080 5.453400 2.174970 4.836562 6.166109 1.107142 2.166944 3.953351 4.857976 6.203430 4.777609 7.243884 6.070449 7.188967 5.045104 6.779081 6.650239 7.305675 3.630484 4.454349 5.497256 6.089644 2.460337 2.480538 4.612206 4.564325 5.939642 6.397421 7.149281 5.470646 1.776431 0.000000 2.120009 2.651305 4.035550 5.303710 6.052703 6.485459 4.642526 5.482088 3.534931 5.459422 5.669868 2.203193 1.104694 2.690012 4.086217 5.092090 4.765566 6.406723 6.151245 6.857535 6.096352 7.049056 7.176303 7.201750 4.081362 5.497678 5.009382 6.179524 4.369424 3.806330 4.796756 5.634951 6.469275 5.891190 6.473925 4.687779 2.467441 2.564800 0.000000 2.118329 2.728751 2.669886 3.782015 4.327363 4.867561 3.462448 4.069736 2.768062 4.041203 3.867119 2.182434 1.103899 2.721801 4.091874 5.118658 4.733920 6.418513 6.116847 6.843228 4.716127 5.326670 5.649798 5.540751 3.257473 4.451559 3.560176 4.940733 3.815617 3.054711 3.382326 4.488374 4.970617 4.140050 4.689842 2.898218 2.563132 3.091328 1.803005 0.000000 4.034171 2.535502 7.122862 7.505315 7.948233 9.084219 8.340262 8.796938 6.879765 6.665986 6.939201 6.385089 5.033551 2.662658 2.166878 1.095050 3.438559 2.190243 3.923366 3.449151 8.509355 8.521751 9.924524 9.550011 8.311141 9.227296 8.170766 9.789483 7.900783 6.318345 5.584514 6.900625 7.148628 6.359671 7.605574 6.340966 7.167946 6.562469 5.032515 5.085421 0.000000 2.421677 4.022983 5.022063 5.275584 6.454212 7.631759 6.403710 7.443938 4.132521 4.238514 6.309074 4.175551 3.833913 2.767571 2.173399 3.442189 1.093655 3.926400 2.185450 3.447216 5.873234 6.916795 8.058981 8.488698 6.527470 6.857266 7.359300 8.429988 4.778994 3.185212 3.627494 3.783867 4.963198 5.840074 7.362727 5.939121 5.272861 3.946681 4.446614 4.393992 4.330525 0.000000 5.827060 4.952636 8.886826 8.990389 9.522182 10.847511 10.251527 10.785328 8.522004 7.825282 8.618406 8.257208 7.111906 4.668485 3.443461 2.174583 3.928217 1.095372 3.444661 2.181064 9.887096 9.875996 11.587363 11.338245 10.352666 11.013972 10.280815 11.837040 9.439011 7.724481 6.846444 7.864962 8.101120 7.818301 9.307891 8.249794 9.184027 8.261270 7.242323 7.264787 2.527743 5.021767 0.000000 4.840395 5.852709 7.295865 7.217124 8.302036 9.649945 8.733399 9.699962 6.491327 5.878471 8.109256 6.681759 6.308809 4.722902 3.442192 3.924095 2.175239 3.444114 1.095498 2.179864 7.717073 8.515510 10.020296 10.447597 8.969350 9.103471 9.637164 10.726441 7.016704 5.447666 5.355446 5.322727 6.241002 7.392110 9.101587 7.935490 7.781444 6.368143 6.839538 6.788794 5.018854 2.519736 4.349192 0.000000 6.119644 6.196310 8.948574 8.863686 9.664756 11.081465 10.405526 11.157936 8.359665 7.495554 9.108777 8.365597 7.596360 5.417571 3.924871 3.439454 3.442036 2.180913 2.180595 1.095894 9.548090 9.866325 11.620422 11.720196 10.615384 10.953457 10.890075 12.228212 9.073924 7.377016 6.747435 7.217918 7.710103 8.254386 9.950983 8.906853 9.422176 8.176573 7.941985 7.923663 4.357833 4.353719 2.512154 2.510111 0.000000 C17H25NO2 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 0 250.18739999999985 AuxInfo=1/0/N:11,10,20,18,19,8,12,6,16,17,7,9,13,5,4,15,14,3,2,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,9.3,10.3,16.3,17.3,19.1/rA:45OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6s7;s3;s4;s5;s9;s1s12;s1s2;s14;s15;s15;s16;s17;s18s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6169681 0.1559759 0.1478683 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= 14535 NPrTT= 72885 LenC2= 12754 LenP2D= 40025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.05D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 241 242 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -866.430758711759 -866.572696371801 -0.141937660042 -866.665875267893 -0.093178896092 -865.822678262166 0.843197005727 -866.771153492916 -0.948475230751 -866.839030753802 -0.067877260885 -866.851768520370 -0.012737766569 -866.852500642023 -0.000732121653 -866.852605086701 -0.000104444678 -866.852625101246 -0.000020014545 -866.852831489004 -0.000206387758 -866.852831245361 0.000000243643 -866.852831754724 -0.000000509363 -866.852832149305 -0.000000394582 -866.852832210172 -0.000000060867 -866.852832211552 -0.000000001379 -866.852832211740 -0.000000000189 -866.852832211769 -0.000000000028 -866.852832211726 0.000000000043 -866.852832212 19 8.623444889203e+02 -5.156910349280e+03 1.858188629870e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327060. IVT= 209560 IEndB= 209560 NGot= 939524096 MDV= 447103537 LenX= 447103537 LenY= 447040596 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= 31375 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500130628. 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= 31375 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= 1.31D-14 1.00D-09 XBig12= 2.86D+02 7.08D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 7.51D+01 2.07D+00. 135 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 1.93D-01 4.93D-02. 135 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 3.09D-05 4.89D-04. 67 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 6.97D-09 9.84D-06. 3 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 4.90D-13 7.75D-08. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 3.80D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 612 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.485 33.624 166.598 0.912 7.998 181.273 347.489 70.228 273.112 -6.463 33.490 367.434 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4358.200S 2017-05-12T16:12:15.000+02:00 -18.79830 -18.75110 -13.98205 -10.02159 -9.94371 -9.92604 -9.92059 -9.91830 -9.91586 -9.91521 -9.91460 -9.91383 -9.91309 -9.91163 -9.89917 -9.89305 -9.88584 -9.88464 -9.87824 -9.86780 -0.99838 -0.92040 -0.83437 -0.78607 -0.73133 -0.70903 -0.69483 -0.69010 -0.68273 -0.63618 -0.61907 -0.59764 -0.58002 -0.55669 -0.54841 -0.53022 -0.51858 -0.49661 -0.47911 -0.46634 -0.43811 -0.43114 -0.42729 -0.41550 -0.40800 -0.40065 -0.39746 -0.39116 -0.38664 -0.38420 -0.38086 -0.37067 -0.36074 -0.35710 -0.33890 -0.33540 -0.32905 -0.32754 -0.32482 -0.31969 -0.31477 -0.30975 -0.30893 -0.30103 -0.29669 -0.28897 -0.28354 -0.27048 -0.25749 -0.25465 -0.24867 -0.23450 -0.23404 -0.22138 -0.15968 -0.08242 -0.04473 0.00617 0.05318 0.07901 0.08602 0.08914 0.09466 0.09866 0.10370 0.10614 0.11186 0.11540 0.12514 0.12710 0.13002 0.13305 0.13434 0.13738 0.14477 0.15462 0.15609 0.15943 0.16310 0.16979 0.17018 0.17423 0.18035 0.18330 0.18393 0.19016 0.19680 0.19753 0.20088 0.20854 0.21325 0.21720 0.22106 0.22605 0.23094 0.23849 0.24352 0.25360 0.25507 0.25672 0.26206 0.27371 0.27744 0.28078 0.28807 0.29548 0.29923 0.30927 0.31334 0.31665 0.33116 0.33212 0.33884 0.33988 0.34400 0.34944 0.36155 0.36192 0.36381 0.37209 0.37595 0.38154 0.38373 0.39592 0.40231 0.40458 0.40860 0.41326 0.42442 0.42730 0.43559 0.44352 0.45542 0.45841 0.46604 0.47026 0.47690 0.48347 0.48756 0.50237 0.50435 0.51618 0.52381 0.52482 0.54540 0.54786 0.57389 0.58219 0.59213 0.60869 0.61272 0.62999 0.63558 0.66561 0.69135 0.70812 0.72587 0.72904 0.74630 0.77750 0.80493 0.84991 0.85846 0.86861 0.88198 0.88819 0.90339 0.91089 0.92558 0.93805 0.94960 0.96209 0.97409 0.98007 0.99629 1.00686 1.02470 1.02660 1.04474 1.05821 1.06505 1.07201 1.08420 1.10454 1.10937 1.12022 1.12329 1.13553 1.14877 1.15970 1.16964 1.18173 1.18845 1.20558 1.20645 1.21884 1.25769 1.26778 1.28877 1.31777 1.34167 1.34743 1.35761 1.40374 1.43489 1.48591 1.49333 1.60901 1.68285 1.79407 22.27539 22.47019 22.48084 22.51903 22.54735 22.57849 22.58304 22.59752 22.62637 22.65443 22.66016 22.66237 22.67290 22.67816 22.69364 22.69745 22.76803 31.56908 41.52475 41.56892 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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.297314 -0.259546 -0.134523 0.024671 -0.048191 -0.449394 -0.361886 -0.412443 -0.327420 -0.799085 -0.754855 -0.442502 -0.254392 0.211802 0.210003 -0.343384 -0.335321 -0.220682 -0.219609 -0.223686 0.175636 0.186864 0.192830 0.212618 0.203577 0.173056 0.216707 0.192144 0.184822 0.237036 0.243564 0.211023 0.220161 0.224446 0.203915 0.238511 0.198935 0.216658 0.226995 0.251287 0.270709 0.262162 0.232752 0.229847 0.231505 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 O O N C C C C C C C C C C C C C C C C C -0.297314 -0.259546 -0.134523 0.200307 0.138673 -0.043946 0.014747 -0.003592 0.094437 -0.124337 -0.087982 -0.026909 0.223889 0.211802 0.210003 -0.072675 -0.073159 0.012070 0.010238 0.007818 0.00000 2.99138304e-01 -3.12694407e-01 -1.05969394e+00 2.30484912e+02 3.36237566e+01 1.66597596e+02 9.11832745e-01 7.99793307e+00 1.81272839e+02 -18.8988 -10.8899 -2.5511 0.0004 0.0005 0.0007 8.0968 9.7582 22.8135 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 -3.8941 8.3964 22.3527 40.6627 61.6492 74.8518 101.2724 134.7320 156.5645 169.1178 180.8884 209.6260 239.9790 255.6797 261.5416 273.3349 313.9059 323.9837 339.3977 351.4313 371.6797 399.0414 404.1079 436.0545 442.1529 460.5775 478.3679 519.8419 551.9339 613.9533 626.9528 658.8659 679.6137 702.1764 703.5399 760.7109 792.2062 795.6477 811.1540 835.7565 861.0880 865.2917 872.3235 894.2431 906.4225 941.2380 953.8052 965.8782 980.1462 990.4769 995.8031 1003.2386 1008.2912 1020.3292 1029.3255 1036.0591 1059.9192 1067.7226 1082.0632 1086.9145 1090.6253 1093.8848 1121.6998 1131.4008 1153.3237 1158.4551 1173.1643 1180.2943 1196.3167 1208.1854 1229.7276 1244.9061 1257.4907 1266.4310 1282.6327 1293.6579 1305.8878 1313.4127 1337.8639 1338.8565 1345.1624 1347.8923 1356.9775 1359.3022 1369.7941 1379.4656 1385.1680 1388.1523 1389.1416 1437.4750 1453.0057 1456.4264 1459.9096 1461.6935 1464.3638 1469.9313 1476.3900 1477.4550 1483.0468 1488.8954 1498.7688 1583.5089 1610.8569 1618.4391 2798.5303 2818.3717 2855.7291 2954.4633 2972.2899 2981.5219 2984.1121 2990.7134 2993.6181 3015.5715 3025.7369 3036.2995 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