Gaussian 09 GINC-KIMIK2021 CBGUSER 000071353 EM64L-G09RevD.01 8-Jun-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 282.2307999999998 0 1 AuxInfo=1/0/N:7,8,16,13,14,23,22,20,21,9,10,19,18,17,4,6,15,5,12,3,11,2,1/E:(1,2)(4,5)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,21.3/rA:46ONCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s2;s2;s5;s5;s1;s11;s9;s10;s12;s13s14;s11;s12;s15;s17s19;s15;s18;s21s22;s3;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2345.inp" -scrdir="/scratch/" chk=000071353.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 000071353 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 6 11 3 7 8 4 5 24 6 25 26 9 10 27 28 29 30 31 32 33 34 13 35 14 36 12 17 15 18 16 37 16 38 19 21 39 20 40 22 41 20 42 43 23 44 23 45 46 1.4245 1.366 1.4684 1.4604 1.4603 1.5406 1.5173 1.1005 1.5275 1.0956 1.1002 1.3823 1.3822 1.0965 1.0943 1.0971 1.0971 1.0926 1.0944 1.0975 1.0965 1.395 1.0858 1.3948 1.0858 1.4045 1.3953 1.4152 1.4045 1.3947 1.086 1.3949 1.0862 1.4044 1.4044 1.0861 1.3917 1.0867 1.3951 1.0878 1.3953 1.0881 1.0862 1.3952 1.0881 1.3918 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 7 2 2 2 4 4 5 3 3 3 6 6 25 3 3 9 1 1 1 4 4 27 2 2 2 29 29 30 2 2 2 32 32 33 5 5 13 5 5 14 1 1 12 11 11 15 9 9 16 10 10 16 12 12 19 13 13 14 11 11 20 12 12 22 15 15 20 17 17 19 15 15 23 18 18 23 21 21 22 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 7 8 8 4 5 24 5 24 24 6 25 26 25 26 26 9 10 10 4 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 14 36 36 12 17 17 15 18 18 16 37 37 16 38 38 19 21 21 14 39 39 20 40 40 22 41 41 20 42 42 19 43 43 23 44 44 23 45 45 22 46 46 116.8967 110.2393 110.2441 110.693 108.8451 110.6075 108.7568 113.3579 107.1723 107.9527 113.0905 113.7311 108.2623 110.9606 107.0515 102.9865 119.0803 119.0811 121.8385 109.692 110.0575 107.0375 110.6686 110.607 108.7056 111.8286 109.7698 114.9783 107.2375 107.8811 104.6477 112.6229 110.1774 112.8017 104.0483 109.6384 107.0505 119.0808 121.4292 119.4899 119.0793 123.0538 117.8469 121.3601 117.9572 120.6826 119.2694 121.4533 119.2773 119.992 120.0019 120.0061 120.0011 120.0265 119.9713 119.2857 119.2792 121.4351 120.0083 119.9999 119.9918 120.0425 120.9706 118.984 120.6734 121.1378 118.1888 120.672 120.5428 118.7852 120.0477 120.0152 119.9369 120.6782 120.536 118.7858 120.052 119.9548 119.9932 120.0399 119.9463 120.0138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 6 6 7 7 7 8 8 8 3 3 3 8 8 8 3 3 3 7 7 7 2 2 2 5 5 5 24 24 24 2 2 4 4 24 24 3 3 3 25 25 25 26 26 26 3 3 10 10 3 3 9 9 5 5 35 35 5 5 36 36 1 1 17 17 1 1 12 12 11 11 18 18 11 11 15 15 9 9 37 37 10 10 38 38 12 12 21 21 12 12 19 19 11 11 40 40 12 12 41 41 15 15 42 42 15 15 44 44 18 18 45 45 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 6 6 6 11 11 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 15 15 15 15 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 23 4 27 28 12 17 4 5 24 4 5 24 29 30 31 29 30 31 32 33 34 32 33 34 6 25 26 6 25 26 6 25 26 9 10 9 10 9 10 1 27 28 1 27 28 1 27 28 13 35 13 35 14 36 14 36 16 37 16 37 16 38 16 38 15 18 15 18 20 40 20 40 19 21 19 21 22 41 22 41 14 39 14 39 13 39 13 39 20 42 20 42 23 44 23 44 19 43 19 43 23 45 23 45 17 43 17 43 22 46 22 46 21 46 21 46 150.7501 28.7608 -89.2067 -120.0505 60.0048 174.84 -59.9967 58.3929 52.3337 177.497 -64.1134 -59.5937 -178.4873 63.875 62.6483 -56.2453 -173.883 -74.9082 169.4142 49.8528 162.8526 47.175 -72.3864 64.1675 -63.5831 -177.3844 -59.3711 172.8783 59.077 -178.3751 53.8743 -59.9269 147.4148 -32.5698 -90.0177 89.9976 28.5365 -151.4481 -178.9584 -57.3349 63.199 -49.7743 71.8493 -167.6168 61.8923 -176.4842 -55.9503 -179.9807 0.1674 0.0035 -179.8485 179.9866 -1.6739 0.0024 178.3419 -0.0038 -179.9395 179.8511 -0.0846 -0.008 179.6156 -178.434 1.1896 -179.9576 0.0443 -0.0144 179.9874 179.9844 0.6092 0.0393 -179.3359 -0.0125 -179.9904 179.9857 0.0078 -179.9919 0.0561 0.0099 -179.9421 -0.0017 -179.9017 179.9339 0.0339 0.0077 179.9077 -179.6161 0.2839 0.0148 179.9816 179.9922 -0.041 -0.0223 179.9845 -179.9997 0.0071 -0.0369 -179.878 179.3507 -0.4904 -0.0134 -179.9882 179.94 -0.0347 0.0099 179.851 -179.9575 -0.1163 0.019 -179.9895 -179.9877 0.0039 -0.001 -179.9926 179.9737 -0.0179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 276 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= 17020 NPrTT= 86457 LenC2= 14572 LenP2D= 45497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.20D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00473 0.00490 0.00719 0.00858 0.00914 0.01566 0.01885 0.01969 0.01982 0.01999 0.02004 0.02084 0.02087 0.02092 0.02094 0.02102 0.02137 0.02157 0.02157 0.02158 0.02159 0.02163 0.02167 0.02168 0.02175 0.02179 0.02192 0.02236 0.02268 0.02372 0.02431 0.02736 0.03763 0.04510 0.04790 0.05525 0.05670 0.05775 0.06600 0.07080 0.07195 0.07518 0.07562 0.08566 0.11148 0.12355 0.13641 0.15023 0.15713 0.15969 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16006 0.16008 0.16031 0.16083 0.16119 0.17484 0.18215 0.21825 0.21990 0.22000 0.22001 0.22026 0.22064 0.22490 0.23167 0.23410 0.24103 0.24339 0.24514 0.25128 0.26199 0.27219 0.29317 0.29795 0.31461 0.33103 0.33605 0.33762 0.33919 0.33989 0.34011 0.34045 0.34242 0.34306 0.34367 0.34396 0.34848 0.35017 0.35036 0.35071 0.35223 0.35254 0.35258 0.35261 0.35266 0.35271 0.35289 0.35305 0.36118 0.36876 0.37739 0.38396 0.38786 0.41339 0.41394 0.41926 0.42443 0.43206 0.43702 0.44483 0.45322 0.45785 0.45876 0.46197 0.46430 0.46504 0.47161 0.47556 0.48380 0.48781 0.52990 RFO step: Lambda=-1.33108318D-07. 1 2 3 0.00208044 0.00000145 0.00000000 0.00000062 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.79045 2.64784 2.82167 2.80400 2.79898 2.94535 2.90238 2.12366 2.89336 2.08800 2.08851 2.67692 2.68007 2.09310 2.09147 2.11496 2.08665 2.08162 2.08255 2.08647 2.11525 2.67114 2.07475 2.66891 2.07171 2.73003 2.64799 2.73482 2.70546 2.67187 2.07111 2.67376 2.07146 2.71337 2.71078 2.07075 2.70229 2.06603 2.64204 2.06659 2.63486 2.07077 2.07060 2.64017 2.07251 2.70317 2.07052 2.07084 2.05791 1.94712 1.98522 1.91905 1.96083 1.94804 1.91682 1.91613 1.84338 1.87379 1.99138 1.92441 1.88321 1.90071 1.89809 1.86142 2.08809 2.12230 2.07155 1.84764 1.91669 1.91281 1.94597 1.94256 1.89771 1.96588 1.90899 1.92620 1.88775 1.88428 1.88881 1.94374 1.89649 1.97469 1.87625 1.88736 1.88191 2.10936 2.08469 2.08912 2.10541 2.06830 2.10921 2.00481 2.16948 2.10890 2.06876 2.12870 2.08572 2.09562 2.09231 2.09524 2.09942 2.09041 2.09336 2.08763 2.06877 2.12679 2.08498 2.09853 2.09967 2.08990 2.11342 2.07986 2.10334 2.06808 2.11176 2.09646 2.08021 2.10651 2.11472 2.07146 2.09701 2.11197 2.07015 2.10106 2.09939 2.09553 2.08826 2.09717 2.09711 2.08891 -3.13327 1.04705 -1.03655 3.13422 -0.00847 3.04406 -1.07809 0.99794 0.86104 3.02207 -1.18509 -1.11052 3.07293 0.99681 1.10888 -0.99086 -3.06698 -1.13030 3.08942 0.99997 2.95494 0.89149 -1.19797 1.01123 -1.13405 3.12251 -1.16746 2.97044 0.94382 3.10064 0.95535 -1.07127 2.57213 -0.62393 -1.52500 1.56212 0.47069 -2.72537 -3.06754 -0.98384 1.13848 -0.90941 1.17428 -2.98658 1.11266 -3.08683 -0.96451 3.08266 -0.06341 -0.00605 3.13107 -3.08687 0.07926 0.00075 -3.11630 0.00506 3.14095 -3.13205 0.00384 0.00556 -3.13645 3.12203 -0.01997 3.14024 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0.00004 0.00015 0.00003 -0.00001 0.00005 -0.00009 -0.00020 0.00030 -0.00006 -0.00001 -0.00008 0.00010 0.00017 0.00014 -0.00003 -0.00031 -0.00002 0.00005 0.00000 0.00001 0.00010 0.00000 -0.00001 -0.00012 0.00008 0.00010 -0.00003 -0.00017 0.00005 -0.00003 -0.00006 0.00005 0.00001 -0.00005 0.00011 -0.00006 0.00011 -0.00018 0.00006 -0.00001 0.00006 -0.00005 0.00001 0.00003 -0.00004 -0.00001 0.00004 -0.00003 -0.00001 0.00007 -0.00007 0.00002 -0.00001 -0.00001 -0.00007 0.00011 -0.00004 -0.00001 0.00006 -0.00004 0.00000 0.00004 -0.00004 0.00002 0.00003 -0.00005 -0.00005 0.00009 -0.00004 0.00004 0.00004 -0.00008 0.00000 0.00005 -0.00005 0.00044 0.00064 0.00051 0.00025 0.00033 0.00037 0.00028 0.00023 0.00035 0.00027 0.00022 0.00029 0.00028 0.00036 0.00017 0.00016 0.00023 -0.00064 -0.00053 -0.00054 -0.00056 -0.00046 -0.00047 0.00035 0.00058 0.00067 0.00052 0.00075 0.00084 0.00039 0.00062 0.00071 0.00004 0.00026 -0.00010 0.00012 0.00011 0.00033 0.00190 0.00200 0.00183 0.00181 0.00191 0.00175 0.00180 0.00191 0.00174 0.00009 0.00010 -0.00012 -0.00011 -0.00013 -0.00029 0.00008 -0.00007 0.00008 0.00000 0.00007 -0.00001 0.00000 0.00002 0.00016 0.00018 -0.00009 -0.00008 -0.00017 -0.00015 0.00002 0.00019 0.00011 0.00028 0.00011 0.00008 0.00010 0.00007 -0.00007 -0.00008 -0.00005 -0.00006 0.00001 0.00001 0.00008 0.00009 -0.00004 -0.00005 -0.00006 -0.00006 0.00000 -0.00005 0.00003 -0.00002 -0.00003 0.00000 -0.00006 -0.00002 0.00001 -0.00002 -0.00015 -0.00019 -0.00001 0.00004 0.00000 0.00005 -0.00006 -0.00003 -0.00002 0.00002 -0.00002 0.00004 -0.00006 0.00001 0.00004 -0.00002 -0.00001 -0.00007 -0.00009 0.00009 -0.00016 -0.00002 -0.00004 0.00006 0.00002 -0.00001 0.00005 -0.00008 0.00003 -0.00008 -0.00004 -0.00003 -0.00003 -0.00004 0.00002 0.00000 0.00003 0.00001 -0.00006 0.00005 -0.00003 0.00003 -0.00004 -0.00006 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00008 0.00001 0.00000 -0.00003 -0.00004 0.00003 -0.00003 0.00007 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00000 -0.00019 0.00009 -0.00014 -0.00010 0.00000 0.00011 0.00012 0.00003 0.00002 0.00005 -0.00009 -0.00016 0.00029 -0.00011 0.00000 -0.00011 0.00012 0.00016 0.00011 -0.00005 -0.00030 -0.00002 0.00010 0.00000 0.00003 0.00015 -0.00002 0.00000 -0.00018 0.00010 0.00014 -0.00004 -0.00023 0.00005 -0.00004 -0.00008 0.00008 0.00000 -0.00005 0.00018 -0.00012 0.00006 -0.00008 0.00002 0.00003 0.00002 -0.00005 0.00001 0.00004 -0.00005 -0.00002 0.00006 -0.00004 0.00000 0.00009 -0.00008 0.00002 -0.00001 0.00000 -0.00006 0.00021 -0.00014 -0.00002 0.00013 -0.00011 -0.00003 0.00008 -0.00005 0.00005 0.00002 -0.00007 -0.00005 0.00012 -0.00007 0.00004 0.00003 -0.00007 0.00000 0.00004 -0.00004 0.00063 0.00083 0.00067 -0.00018 -0.00011 0.00043 0.00040 0.00037 0.00046 0.00043 0.00040 0.00021 0.00022 0.00033 0.00003 0.00003 0.00014 -0.00030 -0.00016 -0.00018 -0.00022 -0.00009 -0.00010 0.00059 0.00076 0.00091 0.00074 0.00090 0.00105 0.00059 0.00075 0.00090 0.00010 0.00044 -0.00006 0.00027 0.00015 0.00049 0.00140 0.00147 0.00138 0.00136 0.00142 0.00133 0.00130 0.00137 0.00127 0.00017 0.00020 -0.00014 -0.00011 -0.00023 -0.00037 0.00010 -0.00004 0.00009 0.00000 0.00006 -0.00003 -0.00001 0.00002 0.00014 0.00017 -0.00018 -0.00016 -0.00025 -0.00022 0.00009 0.00036 0.00016 0.00043 0.00015 0.00011 0.00012 0.00008 -0.00007 -0.00005 -0.00004 -0.00002 0.00000 0.00001 0.00009 0.00010 -0.00004 -0.00005 -0.00007 -0.00008 0.00003 -0.00003 0.00008 0.00001 -0.00005 -0.00001 -0.00009 -0.00005 0.00002 -0.00005 -0.00023 -0.00031 -0.00002 0.00004 -0.00005 0.00002 -0.00012 -0.00005 -0.00006 0.00002 -0.00002 0.00006 -0.00006 0.00002 0.00005 -0.00002 -0.00001 -0.00008 2.79036 2.64793 2.82152 2.80398 2.79894 2.94541 2.90241 2.12365 2.89341 2.08793 2.08854 2.67684 2.68003 2.09307 2.09144 2.11492 2.08667 2.08163 2.08258 2.08648 2.11520 2.67119 2.07471 2.66895 2.07167 2.72997 2.64802 2.73480 2.70549 2.67186 2.07111 2.67378 2.07146 2.71330 2.71079 2.07075 2.70226 2.06600 2.64206 2.06656 2.63493 2.07076 2.07059 2.64019 2.07249 2.70315 2.07051 2.07084 2.05786 1.94712 1.98502 1.91914 1.96069 1.94793 1.91681 1.91624 1.84350 1.87381 1.99140 1.92446 1.88312 1.90055 1.89838 1.86131 2.08809 2.12219 2.07167 1.84780 1.91680 1.91276 1.94567 1.94254 1.89782 1.96588 1.90902 1.92636 1.88772 1.88428 1.88863 1.94384 1.89663 1.97464 1.87602 1.88741 1.88187 2.10929 2.08477 2.08912 2.10536 2.06848 2.10909 2.00487 2.16940 2.10892 2.06879 2.12873 2.08567 2.09563 2.09235 2.09519 2.09940 2.09047 2.09332 2.08763 2.06885 2.12671 2.08500 2.09851 2.09966 2.08984 2.11363 2.07972 2.10333 2.06821 2.11165 2.09643 2.08029 2.10646 2.11477 2.07148 2.09694 2.11192 2.07027 2.10099 2.09943 2.09556 2.08819 2.09717 2.09715 2.08887 -3.13264 1.04788 -1.03588 3.13405 -0.00858 3.04449 -1.07769 0.99831 0.86150 3.02250 -1.18469 -1.11030 3.07315 0.99714 1.10890 -0.99083 -3.06684 -1.13060 3.08926 0.99979 2.95472 0.89140 -1.19808 1.01182 -1.13330 3.12342 -1.16673 2.97134 0.94487 3.10122 0.95610 -1.07037 2.57223 -0.62349 -1.52507 1.56239 0.47085 -2.72488 -3.06613 -0.98237 1.13986 -0.90806 1.17570 -2.98525 1.11396 -3.08547 -0.96324 3.08283 -0.06321 -0.00620 3.13095 -3.08710 0.07888 0.00085 -3.11635 0.00515 3.14095 -3.13199 0.00381 0.00555 -3.13643 3.12218 -0.01980 3.14006 -0.00220 -0.00054 3.14039 -3.13962 0.00306 0.00088 -3.13963 -0.00009 3.14100 -3.14103 0.00005 -3.14104 -0.00100 -0.00012 3.13993 0.00130 3.13783 -3.13448 0.00204 -0.00661 3.14005 3.13537 -0.00115 0.00036 3.14137 -3.14070 0.00031 0.00018 -3.14112 3.14125 -0.00005 -0.00060 -3.14151 3.13993 -0.00098 -0.00004 3.14085 -3.14004 0.00084 -0.00002 3.14088 -3.14103 -0.00013 -0.00034 3.14158 3.14096 -0.00031 0.00027 3.14153 -3.14062 0.00065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000016 0.007434 0.002080 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.962658e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 6 11 3 7 8 4 5 24 6 25 26 9 10 27 28 29 30 31 32 33 34 13 35 14 36 12 17 15 18 16 37 16 38 19 21 39 20 40 22 41 20 42 43 23 44 23 45 46 1.4766 1.4012 1.4932 1.4838 1.4812 1.5586 1.5359 1.1238 1.5311 1.1049 1.1052 1.4166 1.4182 1.1076 1.1068 1.1192 1.1042 1.1015 1.102 1.1041 1.1193 1.4135 1.0979 1.4123 1.0963 1.4447 1.4013 1.4472 1.4317 1.4139 1.096 1.4149 1.0962 1.4359 1.4345 1.0958 1.43 1.0933 1.3981 1.0936 1.3943 1.0958 1.0957 1.3971 1.0967 1.4305 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 3 3 7 2 2 2 4 4 5 3 3 3 6 6 25 3 3 9 1 1 1 4 4 27 2 2 2 29 29 30 2 2 2 32 32 33 5 5 13 5 5 14 1 1 12 11 11 15 9 9 16 10 10 16 12 12 19 13 13 14 11 11 20 12 12 22 15 15 20 17 17 19 15 15 23 18 18 23 21 21 22 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 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121.1647 118.6857 120.1496 121.0072 118.6108 120.382 120.2864 120.0649 119.6487 120.159 120.1553 119.6857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 6 6 7 7 7 8 8 8 3 3 3 8 8 8 3 3 3 7 7 7 2 2 2 5 5 5 24 24 24 2 2 4 4 24 24 3 3 3 25 25 25 26 26 26 3 3 10 10 3 3 9 9 5 5 35 35 5 5 36 36 1 1 17 17 1 1 12 12 11 11 18 18 11 11 15 15 9 9 37 37 10 10 38 38 12 12 21 21 12 12 19 19 11 11 40 40 12 12 41 41 15 15 42 42 15 15 44 44 18 18 45 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 6 6 6 11 11 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 15 15 15 15 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 4 27 28 12 17 4 5 24 4 5 24 29 30 31 29 30 31 32 33 34 32 33 34 6 25 26 6 25 26 6 25 26 9 10 9 10 9 10 1 27 28 1 27 28 1 27 28 13 35 13 35 14 36 14 36 16 37 16 37 16 38 16 38 15 18 15 18 20 40 20 40 19 21 19 21 22 41 22 41 14 39 14 39 13 39 13 39 20 42 20 42 23 44 23 44 19 43 19 43 23 45 23 45 17 43 17 43 22 46 22 46 21 46 21 -179.523 59.9915 -59.3899 179.5779 -0.4853 174.412 -61.7701 57.1777 49.3337 173.1517 -67.9005 -63.6279 176.0659 57.1132 63.5339 -56.7723 -175.725 -64.7617 177.011 57.2939 169.3058 51.0784 -68.6387 57.9392 -64.9764 178.9065 -66.8907 170.1937 54.0766 177.6533 54.7377 -61.3794 147.372 -35.7487 -87.3763 89.5029 26.9686 -156.1521 -175.757 -56.3701 65.2302 -52.1056 67.2813 -171.1185 63.7507 -176.8624 -55.2622 176.6232 -3.6331 -0.3468 179.3969 -176.8649 4.541 0.0431 -178.5511 0.29 179.9633 -179.4531 0.2202 0.3184 -179.7052 178.8793 -1.1443 179.9225 -0.1171 -0.0167 179.9436 -179.8921 0.1548 0.0413 -179.9119 -0.0135 179.9598 -179.9749 -0.0016 -179.9643 -0.0543 -0.0043 179.9057 0.0746 179.7839 -179.5981 0.1112 -0.3761 179.9148 179.6476 -0.0615 0.019 179.9893 -179.9533 0.017 0.013 -179.9725 179.9857 0.0002 -0.036 -179.9927 179.9181 -0.0386 -0.0009 179.9548 -179.9086 0.0471 0.0056 179.9617 -179.9643 -0.0082 -0.0184 179.9961 179.9668 -0.0187 0.0123 179.9979 -179.9436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2307999999998 AuxInfo=1/0/N:7,8,16,13,14,23,22,20,21,9,10,19,18,17,4,6,15,5,12,3,11,2,1/E:(1,2)(4,5)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,21.3/rA:46ONCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s2;s2;s5;s5;s1;s11;s9;s10;s12;s13s14;s11;s12;s15;s17s19;s15;s18;s21s22;s3;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.278200 0.000000 3.798564 1.468353 0.000000 2.414309 2.447646 1.540616 0.000000 4.381773 2.454890 1.517281 2.555228 0.000000 1.424491 3.006111 2.559816 1.527513 3.071604 0.000000 5.703248 1.460402 2.402602 3.753627 2.869901 4.375432 0.000000 4.370254 1.460258 2.402555 2.769256 3.751018 3.433258 2.402552 0.000000 5.198163 3.669898 2.500300 3.361597 1.382264 4.069866 3.868438 4.850994 0.000000 4.633164 2.805690 2.500287 3.361410 1.382236 3.274061 3.090048 4.220908 2.415995 0.000000 1.365976 5.057427 4.879848 3.626108 5.419054 2.378146 6.468438 5.049170 6.356892 5.394702 0.000000 2.415613 5.767617 5.763037 4.469078 6.537293 3.477466 7.192071 5.413625 7.513087 6.582005 1.404459 0.000000 6.111226 4.791971 3.782200 4.589029 2.393958 5.015220 4.813034 6.090780 1.394982 2.789813 7.173293 8.434641 0.000000 5.638230 4.167154 3.781979 4.588650 2.393737 4.393850 4.212820 5.601726 2.789663 1.394775 6.336080 7.616819 2.415962 0.000000 3.693929 6.829829 6.982133 5.782250 7.676629 4.654218 8.195895 6.474920 8.714133 7.536855 2.432854 1.415188 9.551819 8.491266 0.000000 6.303164 4.990979 4.281302 5.092669 2.764021 5.149960 4.955331 6.404611 2.415871 2.415907 7.163966 8.480908 1.394738 1.394858 9.450813 0.000000 2.366366 5.573428 5.450343 4.422970 5.655425 2.943971 6.867940 5.835822 6.603168 5.314681 1.395269 2.432936 7.185855 6.023123 2.808562 6.926281 0.000000 2.848381 5.818466 5.781063 4.429442 6.802720 3.889904 7.246199 5.173337 7.710737 7.095529 2.450243 1.404496 8.787262 8.252457 2.432985 9.029799 3.724152 0.000000 4.154221 7.207382 7.377810 6.299002 7.828183 4.951102 8.501751 7.096255 8.877985 7.461286 2.788852 2.433036 9.542353 8.240473 1.404435 9.251928 2.414158 3.712326 0.000000 3.644194 6.649690 6.706971 5.727096 6.921528 4.251620 7.896461 6.816186 7.922546 6.442154 2.414079 2.808671 8.449636 7.080133 2.432802 8.066960 1.391671 4.213097 1.395288 0.000000 4.848077 7.760344 8.002445 6.793236 8.842493 5.829921 9.107474 7.185164 9.892527 8.769969 3.712170 2.432951 10.808035 9.790790 1.404431 10.761495 4.212924 2.788897 2.449946 3.723862 0.000000 4.243227 6.891919 6.984612 5.693233 8.097204 5.242430 8.267375 6.047854 9.023406 8.392284 3.723942 2.432739 10.138540 9.580918 2.808506 10.391012 4.865617 1.395132 4.212872 5.060665 2.414096 0.000000 5.068177 7.788363 8.004115 6.756665 9.027289 6.074076 9.140073 6.998936 10.029455 9.148200 4.213005 2.808618 11.070355 10.278502 2.432804 11.183854 5.060762 2.414177 3.723837 4.865551 1.395208 1.391789 0.000000 4.553251 2.099108 1.100463 2.141410 2.131308 3.479602 2.623668 2.670858 2.593371 3.342031 5.722684 6.503708 3.965480 4.490762 7.785655 4.737524 6.418562 6.321159 8.297450 7.694762 8.720967 7.450586 8.574779 0.000000 2.613521 2.779915 2.220891 1.095585 3.520092 2.175069 4.105458 2.496928 4.280688 4.350156 3.724570 4.234926 5.578523 5.631767 5.587601 6.149323 4.779005 3.871707 6.328956 5.991941 6.416648 5.005806 6.174576 2.487493 0.000000 2.646758 3.389893 2.155502 1.100181 2.778663 2.128207 4.545255 3.767575 3.138232 3.765304 3.998496 4.904284 4.314392 4.789648 6.262479 5.015838 4.778719 4.825420 6.773260 6.144157 7.291973 6.109487 7.227884 2.445702 1.718265 0.000000 2.074337 2.669411 2.799208 2.172091 3.397690 1.096502 4.018810 3.015146 4.614511 3.307635 2.488799 3.401088 5.535517 4.504064 4.398564 5.489707 2.918208 3.908752 4.639602 4.020573 5.532549 5.153072 5.848582 3.796641 2.600967 3.052504 0.000000 2.034713 3.456302 2.843079 2.169641 2.772053 1.094276 4.638764 4.222928 3.653557 2.743808 2.850863 4.157049 4.349802 3.619255 5.207170 4.335324 2.952620 4.772752 5.244738 4.288126 6.492854 6.149181 6.890874 3.811961 3.074721 2.438315 1.780273 0.000000 6.254239 2.127900 2.676156 4.066605 3.259371 4.993058 1.097117 2.703701 3.948853 3.818034 7.146034 7.818674 4.971006 4.867623 8.908502 5.362779 7.675980 7.706679 9.326781 8.765994 9.762989 8.686536 9.663550 2.420475 4.286092 4.717558 4.788944 5.308513 0.000000 6.268993 2.102466 3.358711 4.544979 3.872442 4.991425 1.097130 2.622112 4.933581 3.847013 6.859446 7.456430 5.804349 4.914138 8.333748 5.795952 7.221572 7.522490 8.622624 8.109764 9.158896 8.431254 9.203797 3.623475 4.769486 5.443810 4.420710 5.326773 1.766562 0.000000 6.065807 2.161974 2.753352 4.192656 2.600351 4.661534 1.092597 3.388249 3.498973 2.532589 6.827814 7.704455 4.174309 3.405219 8.673168 4.135224 7.038453 7.911277 8.825141 8.070752 9.687691 9.013898 9.841415 3.075084 4.766797 4.864617 4.363237 4.669892 1.770182 1.733123 0.000000 3.604757 2.135272 2.811121 2.565352 4.165370 2.933958 3.357259 1.094357 5.301602 4.562966 4.149236 4.372704 6.536864 5.953293 5.433117 6.811439 5.050078 4.101411 6.140532 5.977066 6.108355 4.971802 5.911438 3.252466 2.093511 3.595546 2.467199 3.892065 3.762514 3.547279 4.241535 0.000000 5.213137 2.107701 3.355146 3.828543 4.554837 4.297499 2.561188 1.097487 5.704472 4.818187 5.697159 5.930108 6.870336 6.154130 6.830345 7.061541 6.404039 5.710876 7.422480 7.232090 7.433065 6.428168 7.253868 3.608893 3.545261 4.852353 3.667743 5.060409 2.911360 2.299707 3.579380 1.727765 0.000000 4.853084 2.139053 2.617565 2.992854 4.064547 4.028666 2.796123 1.096450 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0.75372 0.51542 0.90751 0.91042 0.81095 -0.01606 0.16676 0.19734 1.17434 0.81398 0.75246 0.54151 0.91428 0.89905 0.81837 0.13827 0.14943 0.23372 1.17437 0.81412 0.75436 0.51078 0.90687 0.90943 0.81396 -0.01463 0.18139 0.19531 1.17437 0.81412 0.75529 0.51223 0.92251 0.89759 0.80818 0.13420 0.07046 0.15747 0.52232 0.26798 0.51743 0.23820 0.51543 0.25000 0.51755 0.25754 0.52369 0.24808 0.51746 0.28956 0.51706 0.25828 0.51641 0.22032 0.51878 0.23095 0.51629 0.25674 0.51803 0.28088 0.52106 0.23187 0.51716 0.19277 0.52109 0.24899 0.52151 0.24625 0.52068 0.24686 0.51804 0.23993 0.51686 0.22204 0.51988 0.24005 0.52078 0.24919 0.51985 0.23909 0.52088 0.24707 0.52089 0.24722 1.4299 1.1413 -1.0378 2.1034 -126.7065 -124.7485 -137.0080 -2.5330 6.6616 6.1079 2.7812 4.7392 -7.5204 -2.5330 6.6616 6.1079 -68.7995 -24.2672 7.3940 -5.2536 -12.7207 -1.0054 14.5836 -2.9453 -8.7301 -14.4538 -9797.0445 -2111.9733 -854.2885 -264.2946 308.1994 -56.1460 53.1387 18.2891 -1.2195 -1927.0201 -1828.3879 -477.8787 84.6206 -16.2303 7.0321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:7,8,16,13,14,23,22,20,21,9,10,19,18,17,4,6,15,5,12,3,11,2,1/E:(1,2)(4,5)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,21.3/rA:46ONCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s2;s2;s5;s5;s1;s11;s9;s10;s12;s13s14;s11;s12;s15;s17s19;s15;s18;s21s22;s3;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.365792 0.000000 3.831854 1.493165 0.000000 2.400134 2.535458 1.558613 0.000000 4.445286 2.505586 1.535874 2.531570 0.000000 1.476642 3.063032 2.592732 1.531102 3.125105 0.000000 5.825226 1.483813 2.461645 3.855482 2.976748 4.473321 0.000000 4.406076 1.481159 2.490870 2.926277 3.843414 3.449329 2.428072 0.000000 5.248561 3.753125 2.552926 3.337852 1.416566 4.140885 4.004488 4.997720 0.000000 4.749390 2.944074 2.579327 3.384709 1.418233 3.352495 3.301200 4.359443 2.438657 0.000000 1.401178 5.383813 5.035428 3.722490 5.480778 2.465906 6.824857 5.407369 6.333458 5.486362 0.000000 2.398503 6.649719 6.228486 4.784166 6.746837 3.759073 8.118500 6.506235 7.472499 6.861301 1.444671 0.000000 6.162681 4.919914 3.860668 4.561168 2.461436 5.090089 5.021146 6.264421 1.413505 2.822612 7.078510 8.216528 0.000000 5.744974 4.329823 3.875778 4.595549 2.459100 4.472201 4.474017 5.764414 2.818035 1.412329 6.333468 7.667336 2.443115 0.000000 3.727162 7.818176 7.504927 6.126253 7.924903 4.950496 9.264142 7.679947 8.685096 7.856998 2.485700 1.447204 9.316010 8.551698 0.000000 6.384390 5.156998 4.383048 5.084365 2.848534 5.232877 5.221028 6.591238 2.449462 2.451989 7.081727 8.308916 1.413891 1.414895 9.256514 0.000000 2.477862 5.530653 5.408655 4.382814 5.635916 2.885823 6.865598 5.712865 6.617297 5.283465 1.401257 2.474992 7.203131 6.001595 2.854880 6.930584 0.000000 2.792402 7.009008 6.429661 4.885283 7.092519 4.268498 8.483292 6.736552 7.658685 7.472753 2.515291 1.431667 8.501652 8.337569 2.486922 8.818891 3.791659 0.000000 4.245600 7.899983 7.744358 6.538149 8.013218 5.157241 9.271785 7.882200 8.877651 7.690661 2.846809 2.491918 9.392268 8.281144 1.435855 9.117487 2.460203 3.796230 0.000000 3.763972 6.884995 6.830105 5.805180 6.996930 4.315422 8.183595 7.011663 7.952916 6.523749 2.448786 2.851082 8.430108 7.098556 2.452540 8.041315 1.429990 4.282555 1.394308 0.000000 4.875226 9.075540 8.705237 7.253407 9.180796 6.214006 10.542072 8.837341 9.856714 9.203313 3.790031 2.476957 10.496591 9.888575 1.434484 10.513989 4.289091 2.837467 2.508704 3.774289 0.000000 4.190495 8.369825 7.782769 6.229874 8.454272 5.666579 9.843176 8.016235 8.951119 8.852525 3.788436 2.457015 9.764116 9.677283 2.854759 10.108038 4.931975 1.398105 4.290470 5.122087 2.450767 0.000000 5.061390 9.317665 8.828465 7.301365 9.413573 6.511410 10.800146 8.986713 9.976971 9.639780 4.290761 2.846415 10.698329 10.388038 2.464658 10.895124 5.134007 2.453185 3.784451 4.917171 1.397119 1.430455 0.000000 4.550719 2.151901 1.123794 2.152974 2.156809 3.511326 2.700919 2.825197 2.631755 3.437191 5.858979 6.928551 4.033610 4.598012 8.276356 4.841585 6.387745 6.924949 8.646205 7.817103 9.391079 8.215611 9.369556 0.000000 2.557853 2.839992 2.200651 1.104925 3.488925 2.158997 4.170817 2.652958 4.242307 4.389433 3.906578 4.767403 5.543177 5.656555 6.154685 6.148033 4.752073 4.656696 6.717392 6.127294 7.170011 5.928980 7.081234 2.446438 0.000000 2.653672 3.463940 2.170162 1.105192 2.694237 2.157245 4.626745 3.954757 3.030578 3.696042 3.977673 4.874423 4.172380 4.679738 6.246001 4.880630 4.773769 4.804210 6.774186 6.152969 7.280544 6.082629 7.217457 2.455750 1.772608 0.000000 2.125162 2.728983 2.843304 2.194074 3.515037 1.107621 4.132582 2.939085 4.748530 3.504051 2.760171 4.104785 5.706465 4.719921 5.148608 5.698954 2.839975 4.773381 5.171793 4.204398 6.464415 6.146796 6.882640 3.834815 2.566982 3.092834 0.000000 2.121697 3.500584 2.908718 2.190962 2.856526 1.106757 4.737243 4.231725 3.784656 2.773367 2.752081 4.093762 4.471901 3.656172 5.137205 4.421848 2.835066 4.761571 5.162403 4.198074 6.451568 6.133796 6.869110 3.897015 3.087893 2.483066 1.799736 0.000000 6.372073 2.175455 2.790872 4.201122 3.441832 5.115575 1.119189 2.753184 4.172779 4.086597 7.496223 8.709700 5.269283 5.195872 9.936867 5.711770 7.696930 8.911115 10.069823 9.054879 11.152773 10.233847 11.287780 2.553983 4.356796 4.853619 4.899511 5.466294 0.000000 6.381294 2.123247 3.413867 4.654726 3.946842 5.058465 1.104208 2.642534 5.051076 4.002454 7.252885 8.556604 5.987377 5.126642 9.615351 6.024303 7.162993 9.009669 9.523139 8.396657 10.910463 10.358547 11.242637 3.728716 4.871394 5.535116 4.495692 5.360832 1.800610 0.000000 6.144581 2.133688 2.697020 4.181567 2.588955 4.708132 1.101547 3.391387 3.504131 2.679225 7.094738 8.445574 4.285618 3.634500 9.554910 4.344573 7.026092 8.886014 9.479287 8.323709 10.874511 10.269769 11.193157 3.019136 4.733259 4.800632 4.480388 4.715785 1.796199 1.786987 0.000000 3.561631 2.144247 2.809815 2.630379 4.173463 2.861945 3.393998 1.102040 5.346059 4.633127 4.489402 5.509748 6.602204 6.036829 6.666861 6.899061 4.885970 5.746087 6.926723 6.151417 7.790732 7.004904 7.939059 3.297932 2.185806 3.693660 2.299872 3.808892 3.802627 3.609949 4.242190 0.000000 5.218199 2.111733 3.427887 3.963966 4.615572 4.260533 2.585662 1.104113 5.835909 4.902930 6.053263 7.165504 7.026494 6.268503 8.227508 7.215801 6.182451 7.501130 8.304440 7.381049 9.402660 8.756466 9.637810 3.786234 3.714527 5.019053 3.532334 4.983735 2.989100 2.314172 3.595977 1.779153 0.000000 4.928359 2.179423 2.787328 3.232836 4.246479 4.120016 2.802012 1.119345 5.174444 5.032232 6.062815 7.034673 6.526312 6.411108 8.291813 7.059985 6.555615 7.048478 8.646873 7.877801 9.354758 8.263609 9.346943 2.664268 2.721170 4.098293 3.820851 4.951952 2.662735 3.137341 3.816402 1.798732 1.796849 0.000000 5.460781 4.072286 2.743033 3.406721 2.177410 4.517173 4.332221 5.107794 1.097908 3.434426 6.673273 7.690056 2.177405 3.915908 8.988754 3.442010 7.157561 7.673205 9.341618 8.526253 10.070179 8.906919 10.039034 2.387000 4.111262 2.930068 5.198132 4.365897 4.236805 5.430749 4.023635 5.465059 6.028106 5.051168 0.000000 4.576015 2.612071 2.769151 3.478106 2.167317 3.142566 3.078085 3.912181 3.426092 1.096300 5.173404 6.603817 3.918683 2.187338 7.518883 3.450179 4.802618 7.341810 7.239797 6.000815 8.909188 8.732430 9.439583 3.776283 4.365656 4.061687 2.952249 2.698385 4.060992 3.526490 2.644170 4.132284 4.282170 4.768087 4.331555 0.000000 6.946310 5.873174 4.729593 5.357162 3.450804 5.990681 5.917648 7.165291 2.177788 3.918578 7.884982 8.930054 1.095985 3.438467 10.041544 2.179942 8.093610 9.107466 10.189790 9.298660 11.152901 10.306031 11.274559 4.716630 6.279178 4.809672 6.687369 5.392029 6.024605 6.913350 5.193389 7.511681 7.965240 7.315980 2.503451 5.014592 0.000000 6.278044 4.980139 4.753041 5.410480 3.448925 5.038625 5.078888 6.376965 3.914184 2.175712 6.663682 8.014752 3.437752 1.096169 8.748943 2.179836 6.106224 8.834198 8.300594 7.048586 10.116544 10.159933 10.746454 5.561528 6.458023 5.579804 5.141477 4.157403 5.911935 5.549491 4.220302 6.613352 6.748593 7.134402 5.012046 2.518878 4.346589 0.000000 7.291728 6.223353 5.478714 6.136432 3.944328 6.203796 6.217164 7.667769 3.443666 3.445697 7.887955 9.078584 2.181803 2.183406 9.940906 1.095795 7.656536 9.626868 9.733531 8.662411 11.179680 10.877562 11.602593 5.915295 7.209884 5.875305 6.674165 5.316276 6.703220 6.969625 5.279595 7.970525 8.259584 8.148661 4.347928 4.358543 2.514504 2.514887 0.000000 2.764331 4.842112 4.844790 4.093829 4.942464 2.570269 6.074337 5.207902 6.022720 4.408358 2.177389 3.473034 6.564301 5.122984 3.947858 6.172820 1.093298 4.688535 3.437837 2.182673 5.382207 5.914878 6.206082 5.903580 4.617775 4.600897 2.334049 2.334385 6.983002 6.332348 6.153423 4.532079 5.611350 6.143881 6.676378 3.831308 7.522594 5.160078 6.906016 0.000000 2.423805 6.361917 5.678401 4.122720 6.430884 3.815498 7.810277 6.079137 6.926276 6.988482 2.731016 2.177014 7.861489 7.919304 3.469772 8.321314 4.125958 1.093595 4.665757 4.910680 3.930998 2.173790 3.452132 6.052902 3.802751 3.970973 4.432287 4.421285 8.137349 8.408124 8.241769 5.152903 6.931572 6.269256 6.831228 6.942595 8.432746 8.529297 9.181923 4.843511 0.000000 5.341161 8.921718 8.810314 7.628135 9.038009 6.230160 10.268830 8.894443 9.900938 8.639846 3.942613 3.480901 10.353872 9.157160 2.190223 10.007063 3.456457 4.673680 1.095804 2.169037 2.739877 4.928397 4.131349 9.728291 7.806328 7.860227 6.199333 6.189786 11.096158 10.472472 10.459015 7.938006 9.258934 9.681000 10.393947 8.161426 11.143855 9.091111 10.563069 4.343243 5.621194 0.000000 4.650364 7.258470 7.330501 6.479361 7.370809 4.951784 8.448597 7.474518 8.374077 6.699522 3.430974 3.946657 8.743522 7.156125 3.449172 8.185801 2.179373 5.378206 2.163182 1.095715 4.667728 6.194563 5.897654 8.377481 6.882855 6.885290 4.707782 4.703537 9.397847 8.570738 8.513731 6.696268 7.730093 8.423305 9.051427 6.096389 9.646035 6.938686 8.730200 2.488779 5.987129 2.504007 0.000000 5.851148 9.974297 9.662928 8.246895 10.084309 7.126126 11.425418 9.748105 10.784636 10.005892 4.665360 3.466870 11.361937 10.628540 2.183403 11.290169 4.922894 3.934184 2.729586 4.116740 1.096723 3.449141 2.169022 10.393637 8.197133 8.298511 7.308563 7.295687 12.084594 11.744550 11.734656 8.699418 10.252327 10.316005 11.051102 9.668496 12.027986 10.769687 11.904836 5.995458 5.027698 2.502084 4.827672 0.000000 4.836103 8.832050 8.168093 6.616784 8.906487 6.283346 10.280771 8.414250 9.298249 9.448201 4.677577 3.451007 10.156700 10.297892 3.950377 10.631744 5.909506 2.165653 5.386125 6.193182 3.437851 1.095670 2.190279 8.464290 6.211379 6.379703 6.823963 6.810828 10.564451 10.842556 10.745900 7.438323 9.200286 8.522534 9.127458 9.398578 10.622036 10.861918 11.416749 6.844364 2.510198 6.006222 7.272783 4.348116 0.000000 6.128227 10.367246 9.861994 8.323119 10.462520 7.587479 11.850142 9.990436 10.981859 10.717568 5.386600 3.942207 11.695052 11.450946 3.457917 11.920746 6.204629 3.440298 4.671800 5.893872 2.165874 2.190823 1.095841 10.359697 8.058459 8.200019 7.963815 7.949799 12.307976 12.293689 12.260454 8.937015 10.636932 10.304083 11.001209 10.532186 12.230429 11.812827 12.609704 7.283581 4.352863 4.835061 6.824924 2.502292 2.515168 0.000000 0.4603884 0.1126654 0.1070124 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= 267 267 267 267 267 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 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= 17020 NPrTT= 86457 LenC2= 14299 LenP2D= 44387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.30D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 266 266 266 266 266 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -942.318520998875 -942.453240783879 -0.134719785004 -942.658836619784 -0.205595835905 -942.656932246712 0.001904373071 -942.681717460508 -0.024785213796 -942.683038610389 -0.001321149881 -942.683093431241 -0.000054820852 -942.683110938027 -0.000017506785 -942.682940076441 0.000170861586 -942.682941142048 -0.000001065608 -942.682940987948 0.000000154100 -942.682941559755 -0.000000571807 -942.682941575992 -0.000000016237 -942.682941576600 -0.000000000608 -942.682941576783 -0.000000000183 -942.682941576830 -0.000000000046 -942.682941577 16 9.393713850300e+02 -5.827861593879e+03 2.127927483082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.62575076e-01 4.49005256e-01 -4.08305029e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012692097 0.024872974 0.034855801 -0.000194857 -0.004300108 -0.006385295 -0.011680022 -0.003740179 -0.000790148 0.002544646 -0.014520992 0.018970616 -0.025720422 0.028160991 0.002787887 0.020084267 0.002146363 -0.010971632 0.001712559 0.006662437 -0.018008182 -0.009954714 0.004033768 -0.017787060 0.011270890 -0.002771568 0.011648491 -0.000034315 -0.022681392 -0.014561407 0.008786177 -0.030890331 -0.012427828 0.005603459 0.010891384 0.010355936 0.008986564 -0.002450075 0.010141247 -0.000273574 -0.007474870 -0.007643272 -0.006836614 -0.008009960 -0.005857015 0.009711962 -0.010896598 -0.000221676 0.011542622 0.002357374 0.005202831 -0.004220553 0.023163619 0.009724388 0.002979696 -0.021651980 -0.010598033 -0.019341770 -0.006371846 -0.011138310 -0.018516661 0.014391270 0.000368183 0.019415650 0.008763663 0.012015786 -0.019465280 -0.011277753 -0.013646434 0.006031966 0.009861599 0.009248475 -0.002036149 0.004850152 -0.005611376 0.003811711 -0.003049335 0.004956632 -0.000072971 0.001284102 -0.007609002 0.009663261 -0.004200300 -0.003226773 0.008229535 0.010140422 0.006535686 -0.003388343 0.003514228 -0.004511974 0.000637088 -0.007746529 0.005292895 -0.003370415 -0.003109570 0.005042716 0.003044332 0.001592334 -0.005741137 0.002034494 0.009873861 0.009783406 -0.001071024 0.006211946 0.004129479 -0.004980701 0.007795799 -0.002078757 0.004844682 -0.001133747 0.004838928 -0.000112285 -0.004506648 -0.005136358 0.004638788 -0.005150169 -0.000081485 0.006168715 -0.000300443 0.002327642 0.006048294 -0.002475939 0.001882053 -0.005619979 -0.000155997 -0.002341120 0.000520887 -0.005707060 -0.002610415 -0.002571906 -0.004539125 -0.003358980 -0.000203122 0.005705607 0.003013824 -0.005954471 0.002838622 -0.000779231 0.034855801 0.010138669 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -942.714982846421 -942.715087586794 -0.000104740373 -942.715352150403 -0.000264563609 -942.715351227431 0.000000922972 -942.715352905000 -0.000001677569 -942.715352934794 -0.000000029794 -942.715352983519 -0.000000048725 -942.715352990650 -0.000000007130 -942.715352990909 -0.000000000259 -942.715352990957 -0.000000000048 -942.715352990968 -0.000000000011 -942.715352991 11 9.377614086373e+02 -5.733961383282e+03 2.081930464987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 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= 38226 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787006 -13.997541 -9.958762 -9.947075 -9.940969 -9.914796 -9.914254 -9.910219 -9.909417 -9.908865 -9.908381 -9.907442 -9.906964 -9.906449 -9.902283 -9.902262 -9.902063 -9.900220 -9.898822 -9.898641 -9.898112 -9.896284 -9.893455 -0.963216 -0.844358 -0.785411 -0.777004 -0.738177 -0.723044 -0.695444 -0.675189 -0.674588 -0.666286 -0.642448 -0.635175 -0.622567 -0.574711 -0.555984 -0.552136 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0.352866 0.355220 0.356964 0.359949 0.365369 0.367218 0.371681 0.375308 0.378085 0.380504 0.384188 0.388138 0.398190 0.400450 0.404001 0.406134 0.409389 0.412134 0.417436 0.423548 0.428671 0.430371 0.431772 0.447529 0.453874 0.454790 0.465336 0.468863 0.477369 0.484114 0.491440 0.501557 0.511469 0.512667 0.519877 0.537524 0.559595 0.570534 0.577235 0.585418 0.593530 0.597384 0.613896 0.623723 0.632324 0.639491 0.642742 0.649525 0.656612 0.670385 0.682571 0.711646 0.727746 0.735207 0.748508 0.764383 0.784801 0.812023 0.832754 0.842113 0.849755 0.863359 0.902569 0.904698 0.912583 0.918707 0.932319 0.944218 0.956569 0.969885 0.981744 0.985337 0.994610 1.003898 1.012200 1.024543 1.031488 1.039419 1.047224 1.057805 1.073020 1.105887 1.109086 1.130584 1.132716 1.142914 1.146958 1.161828 1.165290 1.171114 1.181983 1.194257 1.215151 1.225008 1.236687 1.249647 1.279585 1.299026 1.317745 1.339079 1.347120 1.367948 1.427238 1.458249 1.487811 1.521133 1.581436 1.822197 22.270046 22.336218 22.481602 22.516863 22.543785 22.552462 22.559607 22.571728 22.582237 22.605260 22.616051 22.635119 22.666143 22.669869 22.679436 22.694814 22.699511 22.731823 22.770252 22.783320 22.800523 31.544090 41.575245 29.115962 22.049835 15.955405 15.958336 15.958873 15.954670 15.957355 15.953945 15.957173 15.952732 15.955831 15.955590 15.956298 15.954776 15.954250 15.955776 15.955705 15.955831 15.954551 15.955872 15.954501 15.954473 15.954520 2.523774 1.705834 1.511522 1.501365 1.526079 1.506218 1.620891 1.613220 1.604007 1.631800 1.655261 1.478833 1.616075 1.483975 1.487674 1.482310 1.482690 1.526374 1.471310 1.370249 1.450059 1.071849 1.296419 1.208380 1.155440 1.214987 1.256135 1.235923 1.382643 1.234714 1.281397 1.276642 1.298722 1.229285 1.277119 1.287607 1.122928 1.356809 1.130623 1.189517 1.162713 1.289233 1.190413 1.375362 1.229519 1.295846 1.556974 1.385891 1.319820 1.445818 1.350721 1.920904 1.237558 1.171272 1.369542 1.267927 1.189892 1.477586 1.654793 1.451550 1.406840 1.395694 1.428968 1.524021 2.009343 1.624517 1.167943 1.278448 1.360859 1.343955 1.307046 1.268968 1.214916 1.309696 1.293666 1.166482 1.281725 1.245722 1.244506 1.184888 1.225494 1.319614 1.804238 1.282312 1.144403 1.215225 1.222732 1.214905 1.493613 1.383083 1.277192 1.476945 1.387556 1.285355 1.460895 1.381065 1.672282 1.261050 1.422994 1.322209 1.232857 1.241164 1.350490 1.203677 1.216703 1.327013 1.339058 1.335248 1.644004 1.445230 1.321035 1.480445 1.299743 1.436185 1.276624 1.416070 1.490341 1.675921 1.793001 1.680396 1.640823 1.600033 1.527979 1.679888 1.697365 1.901213 1.732723 1.794494 1.934055 1.854712 1.879668 2.045618 1.850759 1.518430 1.591139 1.982445 1.656047 2.136945 1.865418 1.926461 1.805370 2.055202 1.576094 1.732251 2.413710 1.842376 1.981360 2.042582 1.794708 1.807775 2.154268 2.056375 2.028141 1.772830 1.866062 1.880151 2.067858 2.063293 2.155660 1.958996 2.251440 1.853454 2.174152 2.294711 2.819394 2.021739 2.697137 2.550072 2.557716 2.582124 2.131787 2.210318 2.117990 2.782087 2.720980 2.689245 2.405180 2.349561 1.889186 2.224822 2.512958 2.591184 2.829243 2.792175 2.865450 2.934161 2.953427 2.947763 2.949635 2.900693 2.943787 2.945118 2.924891 2.872054 2.966142 2.862359 2.913773 2.815544 2.821537 2.847516 2.919334 2.936406 2.841516 2.689935 2.763186 2.617210 2.688863 2.621183 2.778132 2.773863 2.631044 2.681978 2.671482 2.811622 2.675004 2.839472 2.917304 2.752766 2.731424 2.719110 2.828267 3.030312 2.799644 2.990458 2.883500 2.950539 2.947789 3.174292 3.752210 5.379723 57.410761 57.407089 57.406659 57.406907 57.393976 57.402690 57.404206 57.407367 57.398832 57.399025 57.408122 57.400068 57.401270 57.382952 57.394185 57.400461 57.401296 57.400230 57.389563 57.383860 57.377482 80.071781 105.841518 9.377614086373D+02 PT6083.700S Thu Jun 8 15:10:35 2017 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 N C C C C C C C C C C C C C C C C C C C C C H H H 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13231 0.85937 0.94136 0.91112 0.98427 1.21078 1.23848 0.18265 0.40151 0.42125 1.15942 0.83087 0.82919 0.77638 0.93607 1.09662 0.96755 0.08180 0.30128 0.16418 1.17439 0.81399 0.72443 0.65649 0.88655 0.89598 0.80034 0.08011 0.11930 0.00832 1.17427 0.81408 0.72212 0.66337 0.85602 0.90374 0.91090 0.06373 0.17078 0.21380 1.17441 0.81391 0.75447 0.41404 0.79974 0.88305 0.89577 0.12127 -0.15769 -0.13233 1.17439 0.81413 0.74341 0.63931 0.70763 0.95413 0.92648 0.02966 0.16013 0.15154 1.17429 0.81429 0.73291 0.69992 0.80657 0.94390 0.92705 0.10446 0.22034 0.20978 1.17428 0.81431 0.73296 0.69827 0.90514 0.84272 0.92996 0.17964 0.14758 0.21539 1.17438 0.81404 0.75011 0.55916 0.80471 0.91361 0.89630 0.19445 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0.75342 0.52855 0.90589 0.85207 0.84787 -0.02375 0.18206 0.20424 1.17441 0.81415 0.75473 0.52581 0.92259 0.84219 0.83950 0.13041 0.09671 0.13963 0.51255 0.28738 0.51327 0.25115 0.51211 0.24576 0.51357 0.26252 0.51478 0.24521 0.50864 0.30189 0.51359 0.26700 0.51310 0.23020 0.51623 0.24040 0.51297 0.26540 0.50887 0.29682 0.51610 0.24981 0.51271 0.21798 0.51615 0.25893 0.51625 0.25830 0.51585 0.25548 0.51672 0.23181 0.51342 0.21983 0.51584 0.24896 0.51654 0.26222 0.51615 0.24814 0.51641 0.25818 0.51639 0.25908 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.283088 -0.143371 -0.159889 -0.492802 0.433356 -0.300806 -0.633512 -0.640266 -0.450272 -0.378073 0.251474 0.126802 -0.224405 -0.244764 0.435937 -0.243050 -0.386511 -0.374297 -0.458442 -0.240350 -0.423946 -0.238916 -0.240153 0.200072 0.235585 0.242126 0.223912 0.240015 0.189462 0.219409 0.256700 0.243375 0.221630 0.194310 0.234091 0.269313 0.224922 0.225448 0.228663 0.251466 0.266749 0.235199 0.221244 0.235708 0.225412 0.224528 0.00000 8.78571891e-01 3.17466968e-01 -1.95308790e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2331 0.8069 -0.4964 2.4258 -129.8318 -127.8661 -131.5838 2.8754 0.3269 4.8394 -0.0712 1.8945 -1.8232 2.8754 0.3269 4.8394 -74.4426 -30.1441 3.9388 23.8624 -34.6880 35.7386 18.8350 -1.8609 -13.0576 -28.3608 -10610.3678 -1970.0774 -1394.6761 -262.5752 226.8080 -353.7415 117.3781 293.3759 108.2833 -2031.7461 -1954.8040 -515.2208 94.9815 106.1220 -128.7418 0 -942.715353 3.696E-9 2.528E-5 -0.0529575,1.4084907,-1.3555332,2.1378133,0.2430714,3.5980014 C01 [X(C21H23N1O1)] 0.8785719 0.317467 -0.1953088 @ 0.000043011 0.000014295 -0.000005993 -0.000012067 -0.000005014 0.000038812 0.000026390 0.000046347 -0.000034198 -0.000017212 0.000015243 -0.000061291 0.000037120 -0.000068957 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-0.000016840 0.000007089 -0.000020368 -0.000028381 0.000008902 -0.000008993 0.000000859 -0.000016271 -0.000017221 0.000004195 -0.000011229 -0.000007288 0.000008709 -0.000027290 0.000004716 0.000007575 -0.000003859 -0.000005380 0.000007461 -0.000004154 0.000002526 -0.000001166 0.000000649 -0.000000380 -0.000023270 -0.000039312 0.000002315 -0.000020681 0.000003882 0.000010609 0.000007811 -0.000004584 -0.000000518 -0.000009026 0.000002736 0.000003647 -0.000004906 0.000010147 0.000017906 -0.000005943 -0.000000096 0.000002353 0.000002888 0.000004106 0.000012162 282.2307999999998 AuxInfo=1/0/N:7,8,16,13,14,23,22,20,21,9,10,19,18,17,4,6,15,5,12,3,11,2,1/E:(1,2)(4,5)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,21.3/rA:46ONCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s2;s2;s5;s5;s1;s11;s9;s10;s12;s13s14;s11;s12;s15;s17s19;s15;s18;s21s22;s3;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000071353 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C21H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:7,8,16,13,14,23,22,20,21,9,10,19,18,17,4,6,15,5,12,3,11,2,1/E:(1,2)(4,5)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,21.3/rA:46ONCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s2;s2;s5;s5;s1;s11;s9;s10;s12;s13s14;s11;s12;s15;s17s19;s15;s18;s21s22;s3;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3130.inp" -scrdir="/scratch/" chk=000071353-Freq.chk nprocshared=8 mem=31GB #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 000071353 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000238 0.000064 0.064641 0.025566 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.595680e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1771.5541008211 276 644 276 82 82 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 0 282.2307999999998 AuxInfo=1/0/N:7,8,16,13,14,23,22,20,21,9,10,19,18,17,4,6,15,5,12,3,11,2,1/E:(1,2)(4,5)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,21.3/rA:46ONCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s2;s2;s5;s5;s1;s11;s9;s10;s12;s13s14;s11;s12;s15;s17s19;s15;s18;s21s22;s3;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.365792 0.000000 3.831854 1.493166 0.000000 2.400134 2.535458 1.558613 0.000000 4.445287 2.505587 1.535875 2.531570 0.000000 1.476642 3.063032 2.592731 1.531102 3.125105 0.000000 5.825226 1.483813 2.461645 3.855482 2.976749 4.473321 0.000000 4.406076 1.481159 2.490871 2.926277 3.843415 3.449329 2.428073 0.000000 5.248560 3.753126 2.552926 3.337851 1.416566 4.140885 4.004489 4.997721 0.000000 4.749390 2.944075 2.579328 3.384709 1.418234 3.352496 3.301201 4.359443 2.438657 0.000000 1.401178 5.383813 5.035427 3.722490 5.480779 2.465907 6.824857 5.407369 6.333457 5.486362 0.000000 2.398503 6.649720 6.228486 4.784167 6.746837 3.759073 8.118500 6.506236 7.472499 6.861302 1.444671 0.000000 6.162681 4.919914 3.860669 4.561167 2.461435 5.090089 5.021146 6.264421 1.413505 2.822612 7.078510 8.216528 0.000000 5.744974 4.329823 3.875779 4.595548 2.459100 4.472201 4.474018 5.764414 2.818036 1.412328 6.333468 7.667336 2.443115 0.000000 3.727162 7.818176 7.504927 6.126254 7.924904 4.950497 9.264143 7.679948 8.685097 7.856999 2.485701 1.447205 9.316011 8.551698 0.000000 6.384390 5.156998 4.383049 5.084365 2.848533 5.232877 5.221028 6.591239 2.449462 2.451989 7.081727 8.308917 1.413891 1.414895 9.256514 0.000000 2.477862 5.530653 5.408654 4.382813 5.635916 2.885823 6.865597 5.712864 6.617297 5.283465 1.401257 2.474992 7.203131 6.001595 2.854881 6.930584 0.000000 2.792402 7.009009 6.429661 4.885284 7.092520 4.268498 8.483293 6.736552 7.658685 7.472754 2.515292 1.431667 8.501652 8.337569 2.486922 8.818892 3.791660 0.000000 4.245600 7.899984 7.744358 6.538149 8.013219 5.157242 9.271786 7.882200 8.877651 7.690661 2.846809 2.491918 9.392269 8.281144 1.435855 9.117487 2.460204 3.796230 0.000000 3.763972 6.884995 6.830104 5.805180 6.996930 4.315422 8.183595 7.011663 7.952916 6.523749 2.448786 2.851082 8.430108 7.098555 2.452540 8.041315 1.429990 4.282554 1.394309 0.000000 4.875227 9.075540 8.705237 7.253407 9.180796 6.214006 10.542072 8.837341 9.856713 9.203314 3.790031 2.476957 10.496591 9.888575 1.434484 10.513989 4.289092 2.837467 2.508704 3.774289 0.000000 4.190495 8.369825 7.782769 6.229875 8.454273 5.666579 9.843177 8.016236 8.951119 8.852526 3.788437 2.457016 9.764116 9.677283 2.854760 10.108038 4.931976 1.398105 4.290470 5.122087 2.450767 0.000000 5.061391 9.317666 8.828465 7.301366 9.413574 6.511410 10.800147 8.986714 9.976971 9.639781 4.290762 2.846415 10.698329 10.388038 2.464658 10.895124 5.134008 2.453185 3.784451 4.917171 1.397119 1.430455 0.000000 4.550719 2.151902 1.123794 2.152974 2.156809 3.511326 2.700919 2.825197 2.631755 3.437192 5.858979 6.928552 4.033610 4.598013 8.276356 4.841585 6.387745 6.924949 8.646206 7.817103 9.391079 8.215612 9.369557 0.000000 2.557853 2.839992 2.200651 1.104925 3.488925 2.158996 4.170817 2.652958 4.242308 4.389433 3.906578 4.767403 5.543178 5.656555 6.154686 6.148033 4.752072 4.656696 6.717393 6.127294 7.170011 5.928981 7.081235 2.446438 0.000000 2.653672 3.463941 2.170163 1.105192 2.694238 2.157245 4.626746 3.954758 3.030578 3.696042 3.977673 4.874423 4.172381 4.679738 6.246001 4.880630 4.773768 4.804210 6.774187 6.152969 7.280544 6.082629 7.217457 2.455751 1.772609 0.000000 2.125163 2.728983 2.843303 2.194073 3.515037 1.107621 4.132582 2.939084 4.748530 3.504051 2.760171 4.104785 5.706465 4.719921 5.148609 5.698953 2.839975 4.773382 5.171794 4.204398 6.464415 6.146797 6.882641 3.834815 2.566982 3.092833 0.000000 2.121697 3.500583 2.908718 2.190961 2.856526 1.106757 4.737243 4.231725 3.784655 2.773367 2.752081 4.093763 4.471900 3.656172 5.137206 4.421848 2.835066 4.761572 5.162404 4.198075 6.451569 6.133797 6.869111 3.897014 3.087893 2.483065 1.799736 0.000000 6.372073 2.175456 2.790873 4.201122 3.441832 5.115575 1.119189 2.753184 4.172779 4.086598 7.496224 8.709701 5.269283 5.195872 9.936868 5.711770 7.696929 8.911115 10.069824 9.054880 11.152773 10.233847 11.287780 2.553983 4.356796 4.853619 4.899511 5.466294 0.000000 6.381294 2.123247 3.413867 4.654726 3.946842 5.058465 1.104208 2.642534 5.051077 4.002454 7.252886 8.556605 5.987376 5.126642 9.615352 6.024303 7.162993 9.009669 9.523140 8.396657 10.910463 10.358548 11.242638 3.728716 4.871394 5.535116 4.495691 5.360832 1.800610 0.000000 6.144580 2.133688 2.697020 4.181566 2.588955 4.708132 1.101547 3.391388 3.504131 2.679225 7.094737 8.445574 4.285617 3.634500 9.554910 4.344572 7.026091 8.886014 9.479287 8.323709 10.874511 10.269769 11.193157 3.019135 4.733258 4.800632 4.480387 4.715784 1.796199 1.786987 0.000000 3.561630 2.144247 2.809815 2.630379 4.173463 2.861945 3.393998 1.102040 5.346059 4.633127 4.489402 5.509748 6.602204 6.036829 6.666861 6.899060 4.885969 5.746088 6.926724 6.151416 7.790732 7.004905 7.939059 3.297932 2.185806 3.693660 2.299871 3.808892 3.802627 3.609949 4.242189 0.000000 5.218199 2.111733 3.427887 3.963966 4.615572 4.260534 2.585663 1.104113 5.835910 4.902931 6.053263 7.165504 7.026494 6.268504 8.227508 7.215801 6.182450 7.501130 8.304441 7.381049 9.402660 8.756467 9.637811 3.786235 3.714526 5.019054 3.532334 4.983735 2.989100 2.314172 3.595977 1.779153 0.000000 4.928358 2.179422 2.787327 3.232836 4.246479 4.120015 2.802012 1.119344 5.174444 5.032232 6.062815 7.034673 6.526311 6.411108 8.291813 7.059984 6.555615 7.048478 8.646873 7.877801 9.354758 8.263610 9.346943 2.664267 2.721169 4.098293 3.820851 4.951951 2.662735 3.137341 3.816401 1.798732 1.796849 0.000000 5.460781 4.072287 2.743033 3.406721 2.177409 4.517173 4.332221 5.107795 1.097908 3.434426 6.673272 7.690056 2.177405 3.915908 8.988754 3.442010 7.157561 7.673205 9.341619 8.526252 10.070179 8.906920 10.039035 2.387001 4.111263 2.930068 5.198132 4.365896 4.236805 5.430749 4.023635 5.465059 6.028107 5.051168 0.000000 4.576015 2.612072 2.769151 3.478105 2.167317 3.142566 3.078085 3.912181 3.426092 1.096300 5.173405 6.603818 3.918682 2.187337 7.518884 3.450179 4.802618 7.341810 7.239798 6.000815 8.909188 8.732431 9.439584 3.776283 4.365656 4.061687 2.952249 2.698385 4.060992 3.526490 2.644169 4.132283 4.282171 4.768086 4.331555 0.000000 6.946310 5.873174 4.729594 5.357162 3.450804 5.990681 5.917648 7.165291 2.177787 3.918578 7.884982 8.930054 1.095986 3.438468 10.041545 2.179943 8.093610 9.107467 10.189790 9.298660 11.152901 10.306032 11.274559 4.716629 6.279178 4.809672 6.687368 5.392029 6.024605 6.913350 5.193389 7.511681 7.965240 7.315979 2.503450 5.014592 0.000000 6.278044 4.980139 4.753041 5.410479 3.448925 5.038625 5.078888 6.376966 3.914184 2.175711 6.663682 8.014752 3.437752 1.096168 8.748944 2.179835 6.106224 8.834198 8.300594 7.048586 10.116544 10.159933 10.746454 5.561528 6.458023 5.579804 5.141477 4.157403 5.911935 5.549491 4.220302 6.613352 6.748594 7.134402 5.012046 2.518878 4.346589 0.000000 7.291728 6.223354 5.478715 6.136432 3.944328 6.203796 6.217165 7.667770 3.443666 3.445697 7.887955 9.078585 2.181803 2.183407 9.940907 1.095795 7.656536 9.626868 9.733532 8.662411 11.179680 10.877563 11.602593 5.915295 7.209884 5.875305 6.674165 5.316276 6.703221 6.969625 5.279595 7.970525 8.259585 8.148661 4.347928 4.358543 2.514504 2.514887 0.000000 2.764331 4.842112 4.844790 4.093829 4.942464 2.570270 6.074337 5.207902 6.022720 4.408358 2.177389 3.473034 6.564301 5.122983 3.947859 6.172820 1.093298 4.688536 3.437837 2.182673 5.382207 5.914879 6.206083 5.903580 4.617775 4.600897 2.334049 2.334385 6.983002 6.332348 6.153422 4.532079 5.611350 6.143881 6.676378 3.831308 7.522594 5.160078 6.906016 0.000000 2.423806 6.361917 5.678401 4.122721 6.430884 3.815499 7.810278 6.079138 6.926276 6.988483 2.731017 2.177014 7.861489 7.919304 3.469772 8.321315 4.125959 1.093595 4.665758 4.910680 3.930998 2.173790 3.452132 6.052902 3.802751 3.970973 4.432288 4.421286 8.137350 8.408125 8.241769 5.152903 6.931573 6.269256 6.831228 6.942596 8.432746 8.529297 9.181924 4.843512 0.000000 5.341162 8.921718 8.810313 7.628135 9.038009 6.230161 10.268830 8.894443 9.900938 8.639847 3.942613 3.480901 10.353872 9.157159 2.190223 10.007063 3.456458 4.673680 1.095803 2.169038 2.739877 4.928397 4.131349 9.728291 7.806328 7.860227 6.199334 6.189786 11.096158 10.472473 10.459015 7.938005 9.258934 9.681000 10.393947 8.161426 11.143855 9.091110 10.563069 4.343243 5.621194 0.000000 4.650364 7.258470 7.330501 6.479361 7.370809 4.951784 8.448597 7.474518 8.374077 6.699522 3.430974 3.946657 8.743522 7.156124 3.449172 8.185800 2.179373 5.378206 2.163182 1.095715 4.667728 6.194563 5.897654 8.377481 6.882855 6.885290 4.707782 4.703538 9.397848 8.570739 8.513731 6.696268 7.730093 8.423305 9.051427 6.096390 9.646035 6.938686 8.730200 2.488779 5.987129 2.504007 0.000000 5.851148 9.974296 9.662927 8.246895 10.084309 7.126126 11.425418 9.748105 10.784635 10.005892 4.665360 3.466869 11.361937 10.628539 2.183403 11.290169 4.922894 3.934184 2.729585 4.116740 1.096723 3.449141 2.169022 10.393637 8.197132 8.298510 7.308563 7.295688 12.084594 11.744550 11.734656 8.699417 10.252327 10.316005 11.051101 9.668496 12.027986 10.769687 11.904835 5.995458 5.027698 2.502084 4.827672 0.000000 4.836103 8.832049 8.168092 6.616784 8.906487 6.283346 10.280771 8.414250 9.298248 9.448201 4.677577 3.451007 10.156700 10.297892 3.950377 10.631744 5.909506 2.165653 5.386125 6.193182 3.437851 1.095669 2.190280 8.464290 6.211379 6.379703 6.823963 6.810828 10.564450 10.842556 10.745899 7.438322 9.200285 8.522534 9.127457 9.398578 10.622035 10.861917 11.416748 6.844364 2.510198 6.006222 7.272783 4.348117 0.000000 6.128227 10.367246 9.861994 8.323119 10.462520 7.587479 11.850142 9.990435 10.981858 10.717568 5.386600 3.942206 11.695052 11.450945 3.457917 11.920746 6.204629 3.440298 4.671799 5.893871 2.165874 2.190822 1.095840 10.359697 8.058459 8.200018 7.963815 7.949799 12.307976 12.293689 12.260453 8.937015 10.636932 10.304083 11.001209 10.532186 12.230428 11.812827 12.609704 7.283581 4.352862 4.835061 6.824924 2.502292 2.515168 0.000000 C21H23NO 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 0 282.2307999999998 AuxInfo=1/0/N:7,8,16,13,14,23,22,20,21,9,10,19,18,17,4,6,15,5,12,3,11,2,1/E:(1,2)(4,5)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,21.3/rA:46ONCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s2;s2;s5;s5;s1;s11;s9;s10;s12;s13s14;s11;s12;s15;s17s19;s15;s18;s21s22;s3;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4603884 0.1126654 0.1070124 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= 17020 NPrTT= 86457 LenC2= 14299 LenP2D= 44387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.30D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 265 266 266 266 266 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -942.382801551770 -942.499912250851 -0.117110699081 -942.677539658990 -0.177627408139 -942.674281414131 0.003258244859 -942.712685177633 -0.038403763503 -942.715241696272 -0.002556518639 -942.715337223431 -0.000095527158 -942.715368186805 -0.000030963374 -942.715305626648 0.000062560156 -942.715305482105 0.000000144544 -942.715306272693 -0.000000790589 -942.715306590951 -0.000000318258 -942.715306617003 -0.000000026052 -942.715306618295 -0.000000001292 -942.715306618481 -0.000000000186 -942.715306618551 -0.000000000070 -942.715306618561 -0.000000000010 -942.715306619 17 9.377616602482e+02 -5.733961554082e+03 2.081930486394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510973. IVT= 251494 IEndB= 251494 NGot= 4160749568 MDV= 3429865424 LenX= 3429865424 LenY= 3429788807 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= 38226 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= 4160748828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741273013. 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= 38226 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= 1.59D-14 1.00D-09 XBig12= 5.06D+02 1.14D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.49D+02 2.29D+00. 138 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 5.91D-01 6.97D-02. 138 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.68D-04 1.10D-03. 80 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 4.19D-08 1.63D-05. 5 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 3.25D-12 1.06D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.60D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 640 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.521 -14.587 204.129 -8.693 34.012 224.225 467.700 -27.158 369.536 -17.343 117.597 481.920 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3570.900S Thu Jun 8 15:22:59 2017 -18.78700 -13.99756 -9.95876 -9.94708 -9.94096 -9.91480 -9.91426 -9.91022 -9.90941 -9.90887 -9.90838 -9.90744 -9.90696 -9.90645 -9.90228 -9.90225 -9.90206 -9.90022 -9.89882 -9.89864 -9.89811 -9.89628 -9.89345 -0.96322 -0.84436 -0.78541 -0.77700 -0.73817 -0.72304 -0.69544 -0.67519 -0.67459 -0.66628 -0.64244 -0.63518 -0.62257 -0.57471 -0.55598 -0.55213 -0.54388 -0.54208 -0.51996 -0.50186 -0.47133 -0.46257 -0.45634 -0.44281 -0.44155 -0.42458 -0.42183 -0.41256 -0.40135 -0.39627 -0.39395 -0.38964 -0.37468 -0.37266 -0.37219 -0.36763 -0.35400 -0.35145 -0.34936 -0.34390 -0.33554 -0.33058 -0.32864 -0.32206 -0.31721 -0.30890 -0.30119 -0.29817 -0.29456 -0.28985 -0.28710 -0.27154 -0.27092 -0.22773 -0.22458 -0.21969 -0.21525 -0.17485 -0.17055 -0.05826 -0.04041 -0.03981 -0.03476 0.00552 0.05338 0.05694 0.07341 0.08191 0.08911 0.09416 0.09735 0.10469 0.11525 0.11719 0.12171 0.12812 0.13115 0.13363 0.13909 0.14021 0.14303 0.14419 0.14476 0.15311 0.15412 0.15536 0.16225 0.16284 0.16925 0.17615 0.17766 0.19066 0.19315 0.19995 0.20170 0.20500 0.21443 0.22093 0.22703 0.22894 0.23840 0.24005 0.25037 0.25344 0.25830 0.26128 0.26947 0.27120 0.27203 0.27580 0.28137 0.28980 0.29469 0.30496 0.31077 0.31324 0.32467 0.33252 0.33806 0.34003 0.34471 0.35145 0.35289 0.35524 0.35696 0.35996 0.36538 0.36722 0.37169 0.37531 0.37809 0.38052 0.38419 0.38814 0.39819 0.40043 0.40401 0.40615 0.40940 0.41214 0.41745 0.42355 0.42865 0.43039 0.43177 0.44754 0.45388 0.45477 0.46533 0.46886 0.47737 0.48412 0.49146 0.50155 0.51149 0.51267 0.51987 0.53757 0.55959 0.57055 0.57728 0.58543 0.59353 0.59740 0.61390 0.62372 0.63234 0.63950 0.64275 0.64954 0.65660 0.67040 0.68258 0.71165 0.72776 0.73521 0.74852 0.76440 0.78478 0.81203 0.83277 0.84212 0.84976 0.86337 0.90257 0.90470 0.91257 0.91870 0.93233 0.94422 0.95657 0.96988 0.98174 0.98534 0.99460 1.00389 1.01221 1.02454 1.03149 1.03941 1.04724 1.05782 1.07302 1.10588 1.10910 1.13058 1.13272 1.14291 1.14695 1.16182 1.16529 1.17111 1.18197 1.19425 1.21513 1.22500 1.23669 1.24966 1.27958 1.29902 1.31774 1.33908 1.34712 1.36795 1.42723 1.45826 1.48782 1.52114 1.58145 1.82221 22.27005 22.33622 22.48161 22.51687 22.54379 22.55246 22.55961 22.57173 22.58224 22.60526 22.61605 22.63512 22.66614 22.66987 22.67944 22.69481 22.69951 22.73182 22.77026 22.78332 22.80052 31.54408 41.57525 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.283090 -0.143461 -0.159533 -0.492726 0.433256 -0.300956 -0.633412 -0.640327 -0.450237 -0.378233 0.251573 0.126822 -0.224433 -0.244705 0.435936 -0.242988 -0.386525 -0.374245 -0.458469 -0.240374 -0.423996 -0.238911 -0.240137 0.200026 0.235516 0.242123 0.223937 0.240007 0.189423 0.219379 0.256674 0.243369 0.221647 0.194320 0.234081 0.269361 0.224947 0.225422 0.228642 0.251448 0.266738 0.235218 0.221250 0.235718 0.225414 0.224516 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N C C C C C C C C C C C C C C C C C C C C C -0.283090 -0.143461 0.040493 -0.015088 0.433256 0.162988 0.032063 0.019009 -0.216156 -0.108873 0.251573 0.126822 0.000514 -0.019283 0.435936 -0.014346 -0.135077 -0.107508 -0.223251 -0.019125 -0.188278 -0.013497 -0.015621 0.00000 9.10935015e-01 2.76246034e-01 -7.19770300e-02 2.83520880e+02 -1.45871210e+01 2.04128770e+02 -8.69312879e+00 3.40115771e+01 2.24224850e+02 -4.6985 -2.0370 -0.0007 -0.0006 -0.0004 2.2902 12.6853 21.3389 42.2586 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 12.4083 21.3320 42.2380 49.8823 74.7666 84.5848 92.0033 134.3967 144.9080 152.1612 180.5517 187.9914 223.5581 236.6422 260.6423 264.8046 276.3508 318.1096 329.8619 345.3064 375.6230 408.2547 419.9653 440.8948 461.3597 472.2603 492.5146 512.1621 526.3806 573.3967 575.6932 610.2775 616.9281 642.9333 657.1886 710.8485 721.6091 740.4078 766.6659 779.2299 782.2154 783.8403 797.6933 807.3070 851.7454 855.1543 863.6805 868.5308 892.1619 933.7016 951.0958 958.7266 961.2401 974.3802 986.4327 990.3421 993.7996 1004.0247 1019.6279 1022.1059 1025.0252 1033.6373 1061.3658 1070.8806 1084.5889 1087.1528 1089.9001 1106.9174 1138.0976 1146.9781 1169.7772 1170.0609 1174.3946 1180.1745 1185.5773 1187.5487 1214.1167 1230.9035 1238.3698 1250.0382 1267.5781 1268.7567 1287.9653 1305.1375 1332.4399 1345.1839 1370.6310 1385.1310 1388.9104 1404.0801 1419.3401 1427.3902 1438.2773 1439.0498 1446.7430 1452.8188 1461.6023 1469.4469 1474.4527 1480.1551 1484.3225 1487.2644 1497.9484 1516.5981 1583.6323 1592.6322 1596.3609 1612.9316 1634.9073 2810.2717 2859.4290 2872.9737 2976.2888 3013.5027 3034.2209 3036.5201 3037.5366 3071.3521 3090.8802 3100.3126 3110.4370 3119.8126 3122.2581 3126.0677 3134.0442 3134.8063 3145.0047 3148.0445 3153.5417 3161.8904 3170.4544 3172.8352 4.8613 4.8018 3.8675 4.6840 4.5818 4.2243 2.6786 3.9668 4.6672 2.6226 3.2536 3.2477 1.1770 1.3179 3.6334 3.9615 3.1334 3.2762 3.2248 3.4036 2.3504 2.8929 3.1025 3.5406 3.0911 3.3073 5.7565 3.7748 4.9745 3.2640 4.3643 6.2353 6.3724 3.2378 4.5873 1.9118 4.3122 1.3156 2.2861 1.6683 3.3175 2.1697 3.2631 1.9423 1.6750 4.5889 1.2668 1.4786 1.6167 1.4373 2.7455 6.0839 1.3332 1.3808 1.4070 5.2290 1.3267 1.3102 2.1166 2.5349 2.1692 1.5810 3.0302 1.6559 1.9502 1.8912 1.2940 2.7422 1.4410 1.4231 1.0841 1.1181 1.3005 1.2708 1.3241 1.9995 1.5527 1.8177 2.3202 2.1791 1.7626 1.6546 1.3193 1.4216 1.2719 1.4472 1.9537 4.9845 1.7208 3.0014 1.1460 6.0390 1.8979 2.4188 1.2769 2.4465 1.0638 1.0618 1.0922 1.9861 1.0732 1.1110 1.0879 3.7611 6.9079 6.1168 5.7577 6.1531 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