Gaussian 09 GINC-KIMIK2029 CBGUSER 000029380 EM64L-G09RevD.01 3-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 291.6696999999998 0 1 AuxInfo=1/0/N:13,18,20,19,15,14,22,17,11,8,16,6,5,21,9,7,10,12,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:43ClNNCCCC3CC3C3CC3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s2s5;s4;s2;s5s7;s4;s3s8;s3s10;s5;s7;s9;s10;s12;s3;s14;s15s19;s1s16;s17s21;s4;s5;s6;s6;s8;s8;s11;s11;s13;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6428.inp" -scrdir="/scratch/" chk=000029380.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 000029380 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 21 22 21 4 6 8 11 12 18 7 10 23 6 9 13 24 25 26 9 14 11 27 28 15 12 16 29 30 17 31 32 33 19 34 20 35 21 36 22 37 38 39 40 20 41 42 22 43 1.72 1.4779 1.4662 1.4672 1.4707 1.3946 1.4598 1.5298 1.5365 1.1 1.5392 1.5155 1.5353 1.098 1.0979 1.0979 1.408 1.4064 1.5314 1.0974 1.0983 1.4041 1.4224 1.4119 1.0983 1.0974 1.4135 1.0956 1.0959 1.0953 1.3941 1.0875 1.3944 1.0873 1.3916 1.0875 1.3958 1.0882 1.0958 1.096 1.0951 1.3913 1.086 1.086 1.3846 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 11 11 12 2 2 2 7 7 10 6 6 6 9 9 13 2 2 2 5 5 25 4 4 9 2 2 2 11 11 27 5 5 7 4 4 12 3 3 3 8 8 29 3 3 10 5 5 5 31 31 32 7 7 19 9 9 20 10 10 21 12 12 22 3 3 3 38 38 39 14 14 20 15 15 19 1 1 16 17 17 21 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 8 8 12 18 18 7 10 23 10 23 23 9 13 24 13 24 24 5 25 26 25 26 26 9 14 14 11 27 28 27 28 28 7 15 15 12 16 16 8 29 30 29 30 30 10 17 17 31 32 33 32 33 33 19 34 34 20 35 35 21 36 36 22 37 37 38 39 40 39 40 40 20 41 41 19 42 42 16 22 22 21 43 43 111.8933 114.4013 111.5382 123.7102 116.174 119.7212 112.3313 112.8599 106.4643 115.2034 102.3464 106.4845 111.8133 110.862 107.3078 109.9748 108.4413 108.3124 110.327 110.7636 110.5372 110.0956 108.6628 106.3602 121.0611 119.6754 119.2557 113.1532 107.3499 111.7012 107.7724 110.1033 106.4168 120.7443 119.8235 119.396 119.7729 120.6036 119.6234 114.8502 107.9254 109.7076 106.9606 111.1122 105.8027 122.4558 120.3609 117.1695 111.2275 111.8514 110.718 107.4039 107.4072 108.0415 120.6975 120.2587 119.0406 120.6831 120.2404 119.0744 121.3366 120.2861 118.3768 122.2729 120.7565 116.9348 111.485 110.729 110.7684 106.6591 109.4486 107.5916 119.9612 119.9912 120.0472 119.9938 119.9745 120.0301 120.179 120.2103 119.61 119.861 119.1517 120.9773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D124 D125 D126 D127 6 6 6 8 8 8 4 4 4 8 8 8 4 4 4 6 6 6 12 12 12 18 18 18 11 11 18 18 11 11 11 12 12 12 2 2 10 10 23 23 2 2 7 7 23 23 9 9 9 13 13 13 24 24 24 6 6 13 13 24 24 6 6 6 9 9 9 24 24 24 4 4 14 14 4 4 9 9 2 2 2 27 27 27 28 28 28 5 5 7 7 4 4 16 16 4 4 12 12 3 3 10 10 7 7 34 34 9 9 35 35 10 10 36 36 12 12 37 37 14 14 41 41 1 1 16 16 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 3 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 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 18 18 18 18 18 18 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 9 9 9 9 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 7 10 23 7 10 23 5 25 26 5 25 26 11 27 28 11 27 28 8 29 30 8 29 30 10 17 10 17 38 39 40 38 39 40 9 14 9 14 9 14 12 16 12 16 12 16 2 25 26 2 25 26 2 25 26 7 15 7 15 7 15 31 32 33 31 32 33 31 32 33 5 15 5 15 19 34 19 34 3 29 30 3 29 30 3 29 30 20 35 20 35 3 17 3 17 21 36 21 36 22 37 22 37 20 41 20 41 19 42 19 42 1 22 1 22 21 43 21 43 15 42 15 42 17 43 17 43 -49.049 83.2326 -160.299 -177.1295 -44.8479 71.6205 65.6321 -56.5294 -174.1568 -164.7797 73.0588 -44.5685 -41.4617 -160.2387 83.4648 -169.7221 71.5009 -44.7956 -16.2585 -135.4477 109.7241 156.4911 37.3019 -77.5263 -33.6229 144.9844 153.8711 -27.5216 144.2128 25.634 -93.6491 -42.7305 -161.3093 79.4075 18.4887 -162.5355 -112.6197 66.3561 132.2898 -48.7344 73.0211 -106.8996 -156.1237 23.9556 -43.4354 136.6439 -48.6739 73.8803 -170.006 74.4398 -163.006 -46.8923 -167.4644 -44.9102 71.2034 19.1988 -163.0017 -104.4164 73.3831 137.3148 -44.8857 175.0325 -64.8695 55.6894 -60.7991 59.2989 179.8578 57.5492 177.6471 -61.7939 -4.5094 177.6818 176.5105 -1.2983 -177.913 1.4244 1.0814 -179.5812 80.0259 -160.2482 -45.2272 -161.4418 -41.7159 73.3051 -45.7608 73.9652 -171.0138 -177.2126 2.2516 0.6167 -179.9191 -5.4894 175.8613 174.4321 -4.2172 -176.7818 2.9316 3.2974 -176.9892 -176.1616 1.5923 2.5175 -179.7286 -0.1577 179.6064 -179.5031 0.2611 0.312 179.8582 -179.1585 0.3877 179.2787 -0.4227 -0.44 179.8587 0.28 179.1358 -177.5549 1.3009 -0.5437 179.9104 179.6924 0.1464 178.9269 0.0924 -1.3719 179.7936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 258 258 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 43 43 43 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= 15931 NPrTT= 79925 LenC2= 14344 LenP2D= 45979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.09D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.00309 0.00567 0.00790 0.00879 0.01047 0.01124 0.01159 0.01225 0.01500 0.01516 0.01734 0.01887 0.02025 0.02054 0.02079 0.02084 0.02091 0.02098 0.02171 0.02179 0.02188 0.02207 0.02219 0.02249 0.02843 0.03259 0.03748 0.04422 0.04767 0.04948 0.05092 0.05478 0.05496 0.05528 0.05624 0.05681 0.06086 0.06238 0.07068 0.07399 0.07528 0.07675 0.09017 0.09311 0.09577 0.09758 0.11688 0.12400 0.14037 0.15449 0.15767 0.15977 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16017 0.16036 0.16100 0.16196 0.16904 0.19307 0.19737 0.20376 0.22002 0.22409 0.22549 0.22838 0.22914 0.23557 0.24603 0.24992 0.25074 0.27005 0.27490 0.27505 0.27817 0.28894 0.28988 0.29575 0.31160 0.33382 0.33783 0.33833 0.33906 0.33925 0.33931 0.33956 0.34025 0.34103 0.34130 0.34146 0.34181 0.34204 0.34230 0.34367 0.34481 0.34698 0.35094 0.35101 0.35119 0.35146 0.35221 0.35277 0.35642 0.37091 0.38984 0.40262 0.40819 0.41391 0.42750 0.44291 0.44811 0.45355 0.45814 0.45897 0.46770 0.47447 0.50084 RFO step: Lambda=-8.22939248D-08. 1 2 0.00058755 0.00000038 0.00000796 0.00000796 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 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 D124 D125 D126 D127 3.46120 2.83406 2.80162 2.80042 2.82237 2.67923 2.77396 2.88547 2.91170 2.09498 2.91543 2.88654 2.93429 2.09710 2.11280 2.09127 2.68291 2.68161 2.90492 2.09259 2.11325 2.68279 2.71656 2.66690 2.10296 2.09566 2.69070 2.08746 2.08612 2.09101 2.66234 2.07286 2.66272 2.07419 2.66036 2.06768 2.66779 2.06786 2.08460 2.08860 2.10749 2.67597 2.07028 2.07078 2.65542 2.06755 1.96441 1.96589 1.94848 2.11686 1.98032 2.08334 1.94056 1.95638 1.84965 1.98973 1.87562 1.84155 1.92009 1.93927 1.88571 1.93839 1.89128 1.88739 1.91893 1.95225 1.88252 1.92428 1.91336 1.87122 2.13357 2.06647 2.08314 1.98398 1.87789 1.95969 1.88181 1.88964 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0.00004 0.00008 0.00010 -0.00018 0.00013 0.00004 -0.00017 0.00016 0.00013 0.00001 -0.00014 -0.00017 -0.00029 -0.00017 -0.00012 -0.00006 0.00017 0.00022 0.00028 0.00047 0.00029 0.00027 0.00016 -0.00002 -0.00004 -0.00158 -0.00149 -0.00150 0.00051 0.00061 0.00059 0.00158 0.00152 -0.00072 -0.00079 -0.00176 -0.00197 -0.00186 0.00044 0.00024 0.00034 0.00011 0.00010 -0.00007 -0.00008 0.00027 0.00026 -0.00036 -0.00030 -0.00030 -0.00024 -0.00045 -0.00038 -0.00001 -0.00003 -0.00007 -0.00011 -0.00012 -0.00017 -0.00002 -0.00004 -0.00008 0.00028 0.00008 0.00028 0.00008 0.00038 0.00018 0.00000 0.00003 -0.00002 -0.00007 -0.00004 -0.00009 -0.00017 -0.00015 -0.00019 -0.00035 -0.00015 -0.00034 -0.00014 0.00010 0.00006 0.00009 0.00005 0.00037 0.00042 0.00008 0.00057 0.00061 0.00027 0.00043 0.00048 0.00013 0.00030 0.00025 0.00011 0.00006 -0.00040 -0.00035 -0.00046 -0.00041 0.00016 -0.00011 0.00023 -0.00004 0.00036 0.00035 0.00029 0.00027 0.00001 0.00005 0.00004 0.00008 -0.00001 -0.00003 0.00004 0.00002 0.00001 0.00009 0.00028 0.00036 0.00002 0.00003 0.00005 0.00005 -0.00005 -0.00003 -0.00009 -0.00006 -0.00014 -0.00015 -0.00022 -0.00023 3.46098 2.83410 2.80168 2.80047 2.82205 2.67919 2.77393 2.88543 2.91195 2.09491 2.91537 2.88661 2.93435 2.09712 2.11285 2.09129 2.68295 2.68162 2.90510 2.09257 2.11333 2.68279 2.71670 2.66681 2.10301 2.09573 2.69075 2.08745 2.08612 2.09105 2.66235 2.07288 2.66273 2.07422 2.66041 2.06772 2.66770 2.06788 2.08466 2.08861 2.10754 2.67601 2.07029 2.07079 2.65551 2.06760 1.96451 1.96604 1.94855 2.11743 1.98067 2.08338 1.94056 1.95661 1.84975 1.98957 1.87570 1.84130 1.92004 1.93936 1.88583 1.93830 1.89125 1.88736 1.91900 1.95223 1.88250 1.92421 1.91342 1.87119 2.13360 2.06647 2.08311 1.98413 1.87795 1.95971 1.88185 1.88939 1.86566 2.11591 2.08988 2.07714 2.05256 2.14241 2.08818 2.00561 1.88258 1.92122 1.86142 1.91812 1.86878 2.08789 2.12080 2.07346 1.94165 1.91491 1.93101 1.89323 1.88745 1.89446 2.11587 2.07648 2.09080 2.11874 2.07514 2.08929 2.09326 2.08988 2.09866 2.11471 2.09677 2.07143 1.92674 1.90304 1.97923 1.88106 1.89344 1.87729 2.08610 2.09693 2.10016 2.08540 2.09856 2.09922 2.08023 2.08103 2.12176 2.07326 2.10387 2.10592 -0.80364 1.44633 -2.83664 -3.02553 -0.77556 1.22466 1.17763 -0.96634 -3.01984 -2.87441 1.26480 -0.78870 -0.79273 -2.87531 1.35968 -3.02305 1.17755 -0.87064 0.03337 -2.03996 2.20989 2.70219 0.62886 -1.40447 -0.88209 2.30910 2.75928 -0.33272 2.87084 0.80752 -1.28354 -0.73346 -2.79678 1.39535 0.23179 -2.90856 -2.00048 1.14236 2.24882 -0.89153 1.32604 -1.82473 -2.73313 0.39928 -0.67935 2.45307 -0.89692 1.26346 -2.96367 1.25688 -2.86592 -0.80987 -2.95844 -0.79806 1.25799 0.34965 -2.81629 -1.80477 1.31247 2.40782 -0.75812 -3.05974 -0.96474 1.12504 -0.91642 1.17857 -3.01483 1.15651 -3.03168 -0.94189 -0.02400 -3.14142 3.11633 -0.00109 3.13951 -0.01029 -0.00087 3.13251 1.29311 -2.90495 -0.88504 -2.90972 -0.82459 1.19532 -0.89722 1.18790 -3.07537 -3.11691 0.03131 0.00088 -3.13409 -0.02227 3.07108 3.12820 -0.06164 -3.09497 -0.00980 0.03726 3.12243 3.13003 -0.03710 0.03763 -3.12950 0.00305 -3.14099 -3.13027 0.00888 0.00128 -3.13626 3.13620 -0.00134 3.13467 0.01278 0.04979 -3.07210 0.01115 3.13469 -3.10527 0.01827 -0.00322 3.13432 3.14083 -0.00482 3.12421 0.00069 -0.03709 3.12257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000011 0.002371 0.000587 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.644513e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 21 22 21 4 6 8 11 12 18 7 10 23 6 9 13 24 25 26 9 14 11 27 28 15 12 16 29 30 17 31 32 33 19 34 20 35 21 36 22 37 38 39 40 20 41 42 22 43 1.8316 1.4997 1.4826 1.4819 1.4935 1.4178 1.4679 1.5269 1.5408 1.1086 1.5428 1.5275 1.5528 1.1097 1.118 1.1067 1.4197 1.419 1.5372 1.1073 1.1183 1.4197 1.4375 1.4113 1.1128 1.109 1.4239 1.1046 1.1039 1.1065 1.4088 1.0969 1.409 1.0976 1.4078 1.0942 1.4117 1.0943 1.1031 1.1052 1.1152 1.4161 1.0955 1.0958 1.4052 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 11 11 12 2 2 2 7 7 10 6 6 6 9 9 13 2 2 2 5 5 25 4 4 9 2 2 2 11 11 27 5 5 7 4 4 12 3 3 3 8 8 29 3 3 10 5 5 5 31 31 32 7 7 19 9 9 20 10 10 21 12 12 22 3 3 3 38 38 39 14 14 20 15 15 19 1 1 16 17 17 21 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 8 8 12 18 18 7 10 23 10 23 23 9 13 24 13 24 24 5 25 26 25 26 26 9 14 14 11 27 28 27 28 28 7 15 15 12 16 16 8 29 30 29 30 30 10 17 17 31 32 33 32 33 33 19 34 34 20 35 35 21 36 36 22 37 37 38 39 40 39 40 40 20 41 41 19 42 42 16 22 22 21 43 43 112.5526 112.6374 111.6395 121.2872 113.4639 119.3664 111.1862 112.0921 105.9772 114.0029 107.4653 105.5129 110.0128 111.1121 108.0433 111.0616 108.3622 108.1396 109.9465 111.8554 107.8607 110.253 109.6273 107.213 122.2448 118.4003 119.3549 113.6739 107.595 112.2818 107.8198 108.2684 106.8961 121.2318 119.7413 119.0127 117.6004 122.7509 119.6466 114.914 107.8569 110.0608 106.6594 109.9065 107.0832 119.6041 121.5334 118.8027 111.2532 109.719 110.6386 108.4691 108.1395 108.5457 121.2275 118.9779 119.793 121.3922 118.8996 119.7071 119.9272 119.7459 120.2483 121.1653 120.141 118.6779 110.386 109.0348 113.4036 107.7722 108.4943 107.5656 119.5268 120.145 120.3281 119.4856 120.2399 120.2741 119.184 119.2282 121.5784 118.7815 120.5406 120.6697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D123 D124 D125 D126 6 6 6 8 8 8 4 4 4 8 8 8 4 4 4 6 6 6 12 12 12 18 18 18 11 11 18 18 11 11 11 12 12 12 2 2 10 10 23 23 2 2 7 7 23 23 9 9 9 13 13 13 24 24 24 6 6 13 13 24 24 6 6 6 9 9 9 24 24 24 4 4 14 14 4 4 9 9 2 2 2 27 27 27 28 28 28 5 5 7 7 4 4 16 16 4 4 12 12 3 3 10 10 7 7 34 34 9 9 35 35 10 10 36 36 12 12 37 37 14 14 41 41 1 1 16 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 3 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 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 18 18 18 18 18 18 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 9 9 9 9 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 7 10 23 7 10 23 5 25 26 5 25 26 11 27 28 11 27 28 8 29 30 8 29 30 10 17 10 17 38 39 40 38 39 40 9 14 9 14 9 14 12 16 12 16 12 16 2 25 26 2 25 26 2 25 26 7 15 7 15 7 15 31 32 33 31 32 33 31 32 33 5 15 5 15 19 34 19 34 3 29 30 3 29 30 3 29 30 20 35 20 35 3 17 3 17 21 36 21 36 22 37 22 37 20 41 20 41 19 42 19 42 1 22 1 22 21 43 21 43 15 42 15 42 17 43 17 -46.0541 82.8606 -162.5281 -173.3417 -44.427 70.1842 67.4827 -55.3602 -173.0206 -164.7015 72.4556 -45.2049 -45.4468 -164.7597 77.8887 -173.217 67.4701 -49.8815 2.0029 -116.7959 126.7035 154.7951 35.9963 -80.5043 -50.6306 132.2145 158.1366 -19.0183 164.588 46.3799 -73.4348 -42.0492 -160.2572 79.9281 13.2743 -166.6539 -114.6147 65.457 128.8324 -51.0959 75.9971 -104.5325 -156.5796 22.8908 -38.898 140.5724 -51.3891 72.3925 -169.8022 72.0202 -164.1982 -46.3928 -169.5049 -45.7233 72.082 20.0173 -161.3663 -103.4216 75.1949 137.936 -43.4476 -175.31 -55.2774 64.4612 -52.5032 67.5294 -172.732 66.2732 -173.6942 -53.9555 -1.3552 -179.9815 178.5724 -0.0539 179.8752 -0.5933 -0.0552 179.4763 74.0682 -166.4654 -50.7133 -166.7471 -47.2807 68.4714 -51.4318 68.0345 -176.2133 -178.6028 1.7797 0.0444 -179.5731 -1.2531 175.9796 179.2594 -3.5079 -177.338 -0.5553 2.122 178.9046 179.3167 -2.1453 2.1397 -179.3224 0.174 -179.9684 -179.3538 0.5038 0.0739 -179.6925 179.6883 -0.0781 179.6028 0.7271 2.8364 -176.0392 0.6376 179.6029 -177.9213 1.044 -0.1814 179.5849 179.9612 -0.2724 179.0121 0.0481 -2.1128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.6696999999998 AuxInfo=1/0/N:13,18,20,19,15,14,22,17,11,8,16,6,5,21,9,7,10,12,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:43ClNNCCCC3CC3C3CC3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s2s5;s4;s2;s5s7;s4;s3s8;s3s10;s5;s7;s9;s10;s12;s3;s14;s15s19;s1s16;s17s21;s4;s5;s6;s6;s8;s8;s11;s11;s13;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.111598 0.000000 5.951718 3.226462 0.000000 5.256524 1.477905 2.940368 0.000000 6.446602 2.467167 5.580350 2.973748 0.000000 5.974084 1.466242 4.441743 2.439283 1.539189 0.000000 5.367971 2.498498 4.408595 1.529775 2.541752 2.849635 0.000000 6.486343 1.467182 2.530045 2.475567 3.767814 2.425288 3.829878 0.000000 5.910963 2.852344 5.484392 2.558340 1.515468 2.529674 1.407951 4.302957 0.000000 4.024241 2.511832 2.469192 1.536488 4.025253 3.205295 2.588982 2.880064 3.626028 0.000000 6.867368 2.502909 1.470732 2.852250 4.968282 3.797533 4.331412 1.531368 5.164870 3.055690 0.000000 4.559871 3.214333 1.394560 2.560151 5.207811 4.143706 3.865476 2.919526 4.956590 1.422371 2.526748 0.000000 7.951564 3.102566 6.286112 3.862016 1.535317 2.531684 3.468685 4.273562 2.498698 5.170414 5.386718 6.209240 0.000000 5.447207 3.784179 4.992937 2.539425 3.824855 4.249837 1.406440 4.995932 2.428143 3.218671 5.187238 4.377939 4.630267 0.000000 6.441430 4.250011 6.777968 3.840457 2.526825 3.823046 2.427903 5.705468 1.404146 4.797658 6.524784 6.173261 3.171569 2.784645 0.000000 2.702185 3.506987 3.740991 2.561826 4.287166 3.689814 2.960942 4.026652 3.760415 1.411869 4.416321 2.449859 5.667805 3.384496 4.682995 0.000000 3.993286 4.516679 2.436240 3.836478 6.321311 5.239261 4.968090 4.129552 6.033613 2.420133 3.739691 1.413455 7.454807 5.310898 7.157360 2.767347 0.000000 6.795619 4.639419 1.459799 4.306791 7.020275 5.887472 5.706020 3.820180 6.864477 3.752805 2.487593 2.468684 7.653030 6.091434 8.116425 4.898668 2.894230 0.000000 6.026883 4.918751 6.385570 3.828372 4.320823 5.119440 2.433800 6.238101 2.806448 4.500143 6.537884 5.720185 5.017592 1.394072 2.412432 4.392304 6.562198 7.473536 0.000000 6.493720 5.105517 7.160262 4.336066 3.814365 4.947872 2.806928 6.535189 2.431893 5.153494 7.111796 6.493690 4.416497 2.411773 1.394375 4.949303 7.384739 8.380124 1.391348 0.000000 1.720049 4.726002 4.232391 3.848942 5.596052 4.890092 4.325156 4.960227 5.117157 2.444104 5.189286 2.839939 7.009720 4.559885 5.946852 1.391629 2.406247 5.113982 5.480797 6.105403 0.000000 2.696764 5.139437 3.724907 4.345437 6.492132 5.557595 5.161387 5.006810 6.108819 2.810045 4.917691 2.460285 7.804390 5.394840 7.071042 2.399578 1.395804 4.279840 6.468879 7.227888 1.384633 0.000000 5.976097 2.077415 2.690544 1.099983 3.780080 3.335379 2.066345 2.783700 3.249687 2.128359 2.605865 2.696879 4.361308 2.640781 4.409616 3.323359 4.035001 3.858874 3.983909 4.702071 4.482845 4.762662 0.000000 6.430185 3.383017 6.403430 3.856284 1.098004 2.140164 3.327450 4.554542 2.134245 4.664289 5.861380 5.889952 2.149919 4.501952 2.707446 4.637687 6.862190 7.860780 4.794693 4.064022 5.836160 6.849256 4.761595 0.000000 5.057830 2.120533 4.465544 2.678257 2.176179 1.097908 3.109716 2.798503 2.895723 2.905864 4.125760 3.877675 3.466679 4.407715 4.096893 3.045368 4.741964 5.904215 5.269891 5.141282 4.100388 4.845635 3.722416 2.379590 0.000000 6.800344 2.117680 4.944890 3.393270 2.157741 1.097851 3.901661 2.575369 3.458911 4.105619 4.076987 4.835369 2.653458 5.307830 4.657539 4.636409 5.900528 6.331221 6.147411 5.877892 5.732393 6.293247 4.170967 2.528621 1.757756 0.000000 7.479582 2.077771 3.418999 3.368385 4.004936 2.737205 4.563745 1.097383 4.809603 3.958778 2.138981 3.985953 4.172168 5.795938 6.177735 5.058530 5.155860 4.539112 6.964458 7.127129 6.003831 6.050507 3.601974 4.759582 3.315215 2.457497 0.000000 5.923899 2.133226 2.703647 2.951229 4.102820 2.596531 4.284705 1.098325 4.704232 2.843715 2.169705 2.776782 4.855612 5.451799 6.091349 3.746009 3.707850 3.955137 6.679111 6.948981 4.467980 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3.098091 0.000000 4.656741 3.221010 1.417787 2.548137 5.261670 4.185769 3.850604 2.883542 4.977982 1.437541 2.537743 0.000000 8.151680 3.097573 6.224029 3.893415 1.552760 2.552835 3.514505 4.288407 2.539495 5.205430 5.370543 6.225719 0.000000 5.528403 3.799878 4.868941 2.531079 3.862456 4.246884 1.419049 5.002263 2.450430 3.175049 5.244456 4.336814 4.705003 0.000000 6.649811 4.262695 6.717906 3.867756 2.549561 3.824077 2.446677 5.728107 1.419673 4.825882 6.569364 6.202914 3.238707 2.803930 0.000000 2.802013 3.520622 3.753736 2.592003 4.374315 3.713121 2.976914 3.981586 3.826250 1.411265 4.444595 2.462769 5.748487 3.355312 4.760677 0.000000 4.112985 4.535490 2.479729 3.856308 6.417369 5.301645 4.995338 4.072855 6.105488 2.462970 3.716960 1.423857 7.508571 5.305455 7.245433 2.822725 0.000000 6.923294 4.630326 1.467915 4.264159 7.031423 5.926372 5.662904 3.818740 6.841133 3.778444 2.476150 2.491204 7.594722 6.032646 8.094065 4.932163 2.912307 0.000000 6.142228 4.950431 6.277717 3.842047 4.372647 5.132489 2.464041 6.264715 2.845617 4.486119 6.607205 5.705079 5.117953 1.408848 2.440256 4.400479 6.589236 7.424507 0.000000 6.678750 5.137722 7.087556 4.368496 3.856365 4.961955 2.842479 6.571555 2.466753 5.176267 7.181063 6.517654 4.507737 2.440594 1.409049 5.011711 7.463859 8.356776 1.416063 0.000000 1.831589 4.730562 4.242931 3.874584 5.703292 4.918557 4.360758 4.879452 5.211198 2.440488 5.175896 2.825216 7.103624 4.554319 6.067309 1.407802 2.424415 5.131145 5.521323 6.212043 0.000000 2.800485 5.167979 3.771651 4.386880 6.616155 5.621587 5.212527 4.946111 6.213998 2.847886 4.908530 2.469994 7.900092 5.405401 7.198578 2.455261 1.411736 4.312770 6.518957 7.341684 1.405186 0.000000 6.112603 2.096059 2.483972 1.108614 3.848339 3.380505 2.139304 2.767698 3.316935 2.125279 2.592538 2.629156 4.400646 2.728113 4.487496 3.357481 3.995464 3.719669 4.078887 4.801528 4.495510 4.765749 0.000000 6.663609 3.416178 6.459634 3.935689 1.109738 2.161543 3.363102 4.600820 2.152383 4.753983 5.921180 5.990812 2.171529 4.538038 2.721595 4.765095 7.015265 7.924477 4.837619 4.091828 5.997009 7.031067 4.852567 0.000000 5.129774 2.163816 4.577342 2.735263 2.196450 1.118046 3.083665 2.844589 2.874798 2.947055 4.209256 3.959440 3.509712 4.369343 4.079699 3.058299 4.844799 6.008190 5.242897 5.123440 4.126477 4.929785 3.782818 2.416032 0.000000 6.883331 2.104528 4.968868 3.416178 2.179865 1.106650 3.901742 2.563571 3.468644 4.110229 4.060928 4.845143 2.687314 5.318622 4.691136 4.644908 5.922890 6.335047 6.183873 5.922127 5.735754 6.321837 4.185468 2.573462 1.790806 0.000000 7.464099 2.101048 3.464453 3.402970 4.016161 2.735697 4.593588 1.107348 4.830158 3.940446 2.152002 3.956262 4.192730 5.851644 6.219361 5.006711 5.085184 4.553063 7.038905 7.196918 5.904031 5.967042 3.638702 4.770527 3.315492 2.393612 0.000000 5.830807 2.168717 2.739315 2.924347 4.174393 2.673491 4.243160 1.118283 4.712789 2.739041 2.165947 2.666130 4.939963 5.387940 6.112634 3.609643 3.560882 3.940985 6.645575 6.955144 4.278927 4.290539 3.423295 4.787165 2.621600 2.761059 1.787900 0.000000 7.610457 3.435253 2.118577 3.964354 5.861614 4.589898 5.454766 2.140627 6.213193 4.013075 1.112836 3.218305 6.153680 6.351337 7.606266 5.281512 4.120233 2.545594 7.717039 8.270869 5.837501 5.379402 3.700557 6.726049 4.917269 4.593915 2.354063 2.507447 0.000000 7.721231 2.726974 2.144002 3.042552 5.053682 4.149943 4.354382 2.180307 5.168405 3.667783 1.108973 3.297738 5.153920 5.150910 6.470626 5.067880 4.565256 2.911920 6.456316 7.031444 5.940645 5.757776 2.441753 6.075560 4.741050 4.384858 2.543807 3.091354 1.786977 0.000000 8.690387 4.042861 7.084344 4.590011 2.207895 3.518408 3.884052 5.320568 2.750598 5.939970 6.315152 7.048513 1.104638 4.848727 2.942926 6.381159 8.328559 8.444476 4.963938 4.141370 7.762522 8.651047 5.037534 2.565588 4.369090 3.744876 5.271626 5.981126 7.147919 6.009289 0.000000 8.375407 2.740588 5.624390 3.548946 2.187794 2.757259 3.415191 3.845920 2.846225 4.987861 4.695252 5.845079 1.103928 4.561807 3.713164 5.774266 7.208213 6.911998 5.148726 4.793167 7.133294 7.777250 3.801769 3.086562 3.834020 2.911963 3.731707 4.692704 5.478838 4.305982 1.792066 0.000000 8.710132 3.595200 6.740270 4.660463 2.201510 2.846224 4.479730 4.521518 3.498742 5.862167 5.729073 6.788994 1.106516 5.741052 4.185692 6.396441 8.033951 8.089085 6.182641 5.516961 7.686570 8.440349 5.203701 2.476993 3.770111 2.536886 4.180124 5.099885 6.359242 5.581206 1.790443 1.794454 0.000000 5.420986 4.150205 4.422687 2.704087 4.739586 4.858163 2.173737 5.119007 3.439552 3.023198 5.061766 3.915634 5.564958 1.096908 3.900801 3.317493 4.776874 5.406933 2.173420 3.435375 4.317641 4.955486 2.596939 5.476504 4.925403 5.913453 6.060927 5.474931 6.141431 4.979513 5.797451 5.276670 6.577617 0.000000 7.332542 4.887562 7.600373 4.750768 2.732651 4.187435 3.437106 6.332839 2.174020 5.718628 7.316890 7.100199 3.195152 3.901525 1.097615 5.600044 8.139320 9.008999 3.435260 2.173260 6.878810 8.054597 5.420408 2.549282 4.463020 4.877490 6.683070 6.697370 8.304055 7.221007 2.671946 3.914811 3.968415 4.998375 0.000000 2.926729 3.701203 4.637170 2.809090 3.885281 3.575841 2.627294 4.483489 3.197666 2.172821 5.148395 3.455445 5.343622 2.975301 3.924523 1.094167 3.916113 5.895651 3.758315 4.174279 2.175092 3.441832 3.706025 4.121114 2.901996 4.581928 5.420934 4.209907 6.053107 5.654932 5.842233 5.535801 6.034591 3.241258 4.711868 0.000000 4.961804 5.300416 2.727734 4.733674 7.353234 6.161623 5.965293 4.604676 7.101297 3.460264 3.985883 2.188491 8.355326 6.254853 8.273745 3.916794 1.094264 2.593585 7.562279 8.485076 3.410513 2.161731 4.712072 7.986986 5.762734 6.678684 5.522128 4.101676 4.135370 4.836254 9.213258 7.974828 8.835431 5.642564 9.173511 5.010228 0.000000 6.669106 5.271867 2.121273 4.612808 7.548456 6.541059 5.866084 4.659716 7.155950 3.947342 3.415379 2.681038 8.213813 5.989159 8.310216 4.929905 2.768153 1.103124 7.332662 8.398403 4.959373 4.050482 4.041534 8.422213 6.529400 7.079749 5.501114 4.714971 3.627718 3.778288 8.993542 7.561375 8.803786 5.207881 9.289873 5.911565 2.368254 0.000000 7.920600 4.917047 2.105850 4.653900 7.330867 6.315710 6.008871 4.135492 7.159564 4.498628 2.620090 3.378955 7.681276 6.366252 8.395465 5.763051 3.987149 1.105242 7.730703 8.654566 6.111893 5.377873 3.913853 8.301366 6.574909 6.662121 4.703416 4.502311 2.596810 2.655655 8.497395 6.875210 8.171331 5.750126 9.299028 6.649123 3.690184 1.784022 0.000000 7.163738 5.170766 2.167724 5.007935 7.599544 6.346615 6.470539 4.109684 7.567280 4.372514 2.898771 2.987307 8.192053 6.948710 8.872627 5.414707 3.066967 1.115235 8.350924 9.225760 5.428208 4.442370 4.618240 8.425845 6.342565 6.621563 4.721311 4.017834 2.563644 3.538020 9.114061 7.556581 8.570711 6.371163 9.740292 6.433831 2.456881 1.800312 1.791453 0.000000 6.497118 5.924078 6.890138 4.707001 5.468168 6.192296 3.454077 7.173870 3.941141 5.197411 7.369313 6.306961 6.174031 2.176072 3.436395 5.045294 7.071693 7.907847 1.095546 2.184531 6.002112 6.944636 4.803411 5.912658 6.259643 7.254369 7.993660 7.541170 8.475993 7.189546 5.962649 6.156861 7.249467 2.504056 4.344812 4.462731 7.999962 7.678304 8.200090 8.873330 0.000000 7.376900 6.202342 8.170470 5.464265 4.726585 5.939857 3.938264 7.647785 3.457113 6.235543 8.271223 7.580247 5.260924 3.436454 2.177488 5.973418 8.478355 9.420424 2.184173 1.095811 7.101387 8.277017 5.874774 4.806173 6.080362 6.854868 8.241384 8.022974 9.361009 8.094948 4.715529 5.624693 6.221368 4.344646 2.504874 5.076636 9.505638 9.424333 9.706658 10.301768 2.521703 0.000000 2.932248 6.234751 4.658478 5.480656 7.649985 6.639518 6.272513 5.925810 7.253958 3.941924 5.834296 3.461666 8.961717 6.388522 8.187305 3.445804 2.181700 4.961885 7.436584 8.278281 2.177163 1.094101 5.831927 8.004148 5.886301 7.294360 6.908223 5.194712 6.186499 6.714790 9.713397 8.860189 9.474476 5.892288 9.027309 4.343086 2.492948 4.589023 6.051608 4.935149 7.782153 9.169665 0.000000 0.3139420 0.2258182 0.1631965 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= 261 261 262 262 263 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15931 NPrTT= 79925 LenC2= 14314 LenP2D= 45796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.77D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 263 263 263 263 263 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1304.56789057518 -1304.68889365538 -0.121003080200 -1304.90704950719 -0.218155851810 -1304.90679632187 0.000253185315 -1304.91424179355 -0.007445471682 -1304.91471115693 -0.000469363377 -1304.91475503539 -0.000043878459 -1304.91476139504 -0.000006359649 -1304.91451118219 0.000250212851 -1304.91451233260 -0.000001150413 -1304.91451193222 0.000000400385 -1304.91451269662 -0.000000764404 -1304.91451271058 -0.000000013958 -1304.91451271131 -0.000000000728 -1304.91451271162 -0.000000000310 -1304.91451271162 -0.000000000007 -1304.91451271166 -0.000000000039 -1304.91451271 17 1.300294389172e+03 -6.969974875158e+03 2.408018437694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.88191427e-01 -1.38376424e+00 3.06217479e-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 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007877271 0.044307624 -0.021697377 0.009968326 -0.004838956 -0.000217358 0.003232389 -0.000713606 0.010100640 -0.000094826 0.001065761 0.013724201 -0.003899125 -0.001663117 -0.000880647 0.008145243 0.002384886 0.002246500 -0.008360994 -0.002990878 -0.008647078 0.002866144 -0.003320010 0.008963728 -0.003730447 -0.003907790 -0.006131796 0.013757669 0.006840655 -0.005123101 -0.001360907 0.000676205 -0.001719748 -0.000812713 0.000879129 -0.004776410 0.004789073 -0.003376756 0.000697056 -0.007038621 -0.001214384 0.001843231 0.004431194 -0.001265761 -0.001827312 0.007437536 -0.008870429 0.001389333 -0.010509139 -0.000616162 0.001972830 0.002174632 -0.001060448 -0.002446745 -0.004008675 0.006364452 0.011308675 0.013446347 0.004082599 -0.003196786 -0.000800881 -0.026993071 0.011280609 -0.015154798 0.000056048 0.003654321 -0.007000686 -0.004469659 0.004376996 0.003580871 0.002394557 -0.006307718 -0.005262222 0.010263545 -0.007230134 -0.001538124 -0.006445276 -0.000527913 0.001496280 -0.006463928 -0.002177626 -0.009491301 0.005637982 -0.006472689 -0.006082495 -0.004679654 -0.002362523 0.008016592 -0.004517308 0.004093320 0.006197738 0.002088738 0.001052888 -0.004201541 -0.000953172 0.003821341 -0.000287105 -0.005035699 -0.005623297 -0.006140217 -0.000153104 0.002653478 0.004023760 -0.001741612 -0.005431823 0.006175459 0.000086102 0.002371902 -0.003470782 -0.003338144 0.001855206 -0.001550350 0.005847022 0.001695385 0.002707378 -0.005171409 0.001750585 -0.011811434 -0.001223370 -0.002769766 0.000308421 0.004001710 0.005316454 0.005703810 0.003888711 0.000560534 -0.003728749 0.004157976 -0.001161366 0.044307624 0.007313329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1304.92952611777 -1304.92953709815 -0.000010980381 -1304.92953696561 0.000000132542 -1304.92953719892 -0.000000233317 -1304.92953720571 -0.000000006783 -1304.92953720808 -0.000000002372 -1304.92953720840 -0.000000000318 -1304.92953720838 0.000000000017 -1304.92953720834 0.000000000042 -1304.92953721 9 1.299214511788e+03 -6.933706569511e+03 2.390483698301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.688577 -14.016815 -13.991463 -9.950443 -9.945133 -9.939290 -9.934303 -9.929132 -9.928000 -9.916619 -9.911639 -9.911479 -9.909287 -9.907722 -9.907297 -9.906291 -9.905516 -9.900723 -9.899837 -9.898455 -9.898349 -9.876950 -9.167587 -6.993242 -6.979612 -6.979431 -0.872056 -0.843407 -0.794214 -0.775334 -0.748592 -0.724768 -0.706938 -0.684727 -0.672201 -0.666201 -0.656626 -0.620084 -0.612197 -0.589814 -0.557988 -0.552968 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22.647435 22.685721 22.692021 22.704350 22.717679 22.735008 22.757213 22.798066 22.806089 31.572081 31.594690 217.736953 137.016908 22.047562 22.047825 15.956013 15.955523 15.958193 15.956325 15.957503 15.957497 15.957180 15.954522 15.953622 15.953194 15.953816 15.953199 15.954291 15.957324 15.955604 15.955692 15.953980 15.954481 15.956635 21.398124 20.479260 20.497522 20.497385 1.697709 1.750758 1.900414 1.524357 2.205241 1.438648 1.624784 1.580999 1.716801 1.756566 1.592890 1.504910 1.584027 1.658648 1.472811 1.445550 1.551943 1.364343 1.491824 1.505087 1.107005 1.315333 1.069012 1.206743 1.478313 1.181391 1.360230 1.291931 1.291321 1.266718 1.261301 1.261785 1.145026 1.216785 1.280695 1.286532 1.194261 1.438238 1.197959 1.227067 1.268396 1.491990 1.367760 1.380017 1.165629 1.402784 1.172032 1.604844 1.459702 1.521695 2.378541 1.253120 1.694753 1.205853 1.233287 1.675440 1.746274 1.431032 1.433402 1.479249 1.598839 2.636159 1.448001 1.224615 1.522974 1.346609 1.522283 1.229146 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2.773145 2.982919 2.939388 2.922794 2.911853 2.944389 2.912430 2.986135 2.860158 2.932589 2.684853 2.936857 2.995433 2.710174 2.780033 2.767256 2.684336 2.728586 2.925036 2.712267 2.783384 2.900380 2.756817 2.721139 2.605407 2.898756 2.911112 2.730872 3.214835 2.798233 2.868812 3.030314 2.875327 3.089445 3.053901 2.963285 3.274403 4.212919 4.150927 16.519849 16.516066 16.580604 34.866088 57.407921 57.406416 57.406229 57.397971 57.411338 57.409045 57.403439 57.403358 57.405303 57.385741 57.396571 57.397506 57.404715 57.396177 57.399796 57.402247 57.394244 57.384771 57.387792 80.071339 80.069686 561.934799 1.299214511788D+03 PT4329.300S Wed May 3 06:56:54 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 Cl N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.026612 -0.055441 -0.168716 -0.332896 -0.253701 -0.473555 0.260403 -0.406300 0.318031 0.336099 -0.451166 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.68858 -14.01681 -13.99146 -9.95044 -9.94513 -9.93929 -9.93430 -9.92913 -9.92800 -9.91662 -9.91164 -9.91148 -9.90929 -9.90772 -9.90730 -9.90629 -9.90552 -9.90072 -9.89984 -9.89845 -9.89835 -9.87695 -9.16759 -6.99324 -6.97961 -6.97943 -0.87206 -0.84341 -0.79421 -0.77533 -0.74859 -0.72477 -0.70694 -0.68473 -0.67220 -0.66620 -0.65663 -0.62008 -0.61220 -0.58981 -0.55799 -0.55297 -0.54135 -0.52705 -0.51460 -0.47858 -0.46500 -0.45581 -0.44800 -0.43847 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5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22403 0.97452 1.01040 1.08555 0.92915 1.80281 1.78636 1.79848 0.22740 0.22879 0.22821 0.92299 0.71240 0.86283 0.96959 0.66656 0.90892 1.15942 0.83075 0.82942 0.78272 0.99368 1.03382 0.97741 0.16933 0.18630 0.10361 1.15913 0.83113 0.80672 0.74230 1.03935 0.92615 1.11276 0.19099 0.07059 0.29653 1.17430 0.81382 0.72055 0.72011 0.88532 0.83720 0.89384 0.02777 0.08482 0.16400 1.17430 0.81399 0.71876 0.65800 0.87076 0.86916 0.88943 0.05677 0.06577 0.13223 1.17432 0.81411 0.72803 0.66603 0.86850 0.93719 0.82784 0.07520 0.25365 0.11061 1.17435 0.81374 0.74754 0.45607 0.88585 0.84181 0.86678 -0.10736 0.07081 0.01066 1.17431 0.81418 0.73103 0.63645 0.82809 0.91702 0.89426 0.09590 0.17885 0.13604 1.17439 0.81377 0.75090 0.46108 0.90086 0.83567 0.84691 -0.14077 0.05330 -0.00119 1.17436 0.81380 0.74859 0.40882 0.89043 0.87949 0.82161 -0.14404 -0.04368 0.12896 1.17434 0.81415 0.73077 0.64722 0.91133 0.81530 0.89995 0.14610 0.12603 0.16300 1.17438 0.81390 0.75932 0.36166 0.94088 0.83015 0.80144 -0.09547 0.00410 0.15391 1.17427 0.81427 0.72600 0.69761 0.90815 0.86952 0.92268 0.22073 0.16744 0.23003 1.17437 0.81398 0.75116 0.54705 0.91786 0.83725 0.86342 0.13948 0.13977 0.18856 1.17437 0.81399 0.75045 0.55750 0.90812 0.84139 0.86806 0.16587 0.16507 0.17612 1.17435 0.81390 0.74927 0.56163 0.94185 0.88824 0.79685 0.13897 0.07529 0.19484 1.17432 0.81405 0.74594 0.55360 0.92377 0.89570 0.81256 0.16071 0.05022 0.23066 1.17426 0.81436 0.73305 0.71258 0.83470 0.95310 0.89846 0.12457 0.23994 0.19046 1.17440 0.81414 0.75293 0.53796 0.89557 0.84472 0.86824 0.00197 0.19776 0.17074 1.17441 0.81413 0.75348 0.54091 0.91187 0.83983 0.85422 0.12031 0.16484 0.07904 1.17446 0.81396 0.74175 0.68554 0.95042 0.76240 0.82908 -0.01581 0.01160 0.20020 1.17437 0.81405 0.75047 0.54948 0.91967 0.89833 0.79962 0.03978 0.11372 0.19009 0.51347 0.22076 0.51516 0.27326 0.51296 0.25997 0.51626 0.27275 0.51523 0.25955 0.50983 0.28165 0.51395 0.27214 0.51348 0.25483 0.51219 0.26621 0.50739 0.24693 0.51229 0.27949 0.51621 0.23534 0.51682 0.24549 0.51069 0.20634 0.51677 0.23983 0.51173 0.24327 0.51289 0.25033 0.51006 0.28182 0.51624 0.25642 0.51633 0.25850 0.51241 0.23798 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 Cl N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.082819 -0.066463 -0.175642 -0.321750 -0.249183 -0.455496 0.239758 -0.406127 0.305091 0.321671 -0.428170 0.255734 -0.730689 -0.372907 -0.420933 -0.335189 -0.361533 -0.675466 -0.258427 -0.253054 -0.153603 -0.249583 0.265769 0.211583 0.227075 0.210998 0.225219 0.208518 0.213908 0.231689 0.221591 0.245683 0.208221 0.248453 0.237690 0.282969 0.243395 0.244995 0.236781 0.208122 0.227336 0.225176 0.249607 0.00000 -5.05912921e-01 -1.44084069e+00 2.85242195e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2859 -3.6623 0.7250 3.9486 -122.7350 -141.0266 -135.9537 11.0096 -7.6038 6.4619 10.5034 -7.7882 -2.7152 11.0096 -7.6038 6.4619 8.7804 -106.6660 45.4130 12.0604 -15.6899 18.5598 17.9529 -27.6033 29.7039 12.0657 -4704.6284 -3409.0430 -1217.3598 226.9182 -91.4315 259.8602 184.3721 -46.7254 160.8206 -1362.1930 -1058.8922 -736.9453 56.6377 -10.1497 90.3447 0 -1304.9295372 4.014E-9 2.559E-5 7.8090165,-5.790306,-2.0187105,8.1853503,-5.6532328,4.8042277 C01 [X(C19H21Cl1N2)] -0.5059129 -1.4408407 0.2852422 @ -0.000003581 0.000000977 0.000000547 -0.000006374 -0.000007197 -0.000009925 -0.000016158 -0.000088079 -0.000085475 0.000064053 -0.000035443 0.000039195 -0.000023666 -0.000003038 -0.000028150 0.000043482 0.000001299 0.000002411 -0.000035696 -0.000001884 -0.000005559 0.000051883 -0.000036480 -0.000006286 0.000006266 0.000009690 -0.000007322 0.000018854 0.000106091 -0.000002875 -0.000067112 0.000087887 0.000077604 -0.000004571 0.000004261 0.000022725 0.000026919 -0.000017095 0.000008685 0.000022706 0.000004799 -0.000000951 -0.000010046 0.000009400 0.000004459 -0.000021229 -0.000049980 0.000009292 -0.000014708 0.000018165 -0.000004796 0.000040640 0.000023264 0.000031234 -0.000014388 0.000007685 0.000009467 0.000010677 -0.000001081 -0.000007249 0.000009055 0.000038745 -0.000020008 -0.000008967 -0.000068737 0.000035335 -0.000013678 0.000018507 -0.000016053 0.000008619 0.000005737 -0.000000269 -0.000002222 0.000008320 -0.000004317 -0.000006740 -0.000002679 -0.000007981 -0.000006936 0.000005833 0.000000230 -0.000022366 0.000006697 -0.000005943 0.000001457 -0.000030083 -0.000010289 0.000013295 -0.000025055 -0.000003002 -0.000004674 0.000011288 -0.000006238 -0.000006963 0.000006143 -0.000005098 -0.000002306 -0.000000153 -0.000010941 -0.000007941 -0.000004056 0.000001345 0.000001890 0.000000284 -0.000010444 0.000006968 0.000006497 0.000006744 -0.000003277 -0.000014253 0.000012461 -0.000012632 0.000003361 0.000006701 0.000001950 -0.000012043 -0.000002898 -0.000012662 -0.000006129 -0.000005441 -0.000000361 0.000000444 0.000002870 0.000002876 0.000002991 -0.000005157 -0.000002335 0.000015101 0.000001361 291.6696999999998 AuxInfo=1/0/N:13,18,20,19,15,14,22,17,11,8,16,6,5,21,9,7,10,12,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:43ClNNCCCC3CC3C3CC3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s2s5;s4;s2;s5s7;s4;s3s8;s3s10;s5;s7;s9;s10;s12;s3;s14;s15s19;s1s16;s17s21;s4;s5;s6;s6;s8;s8;s11;s11;s13;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000029380 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H21ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.6696999999998 0 1 AuxInfo=1/0/N:13,18,20,19,15,14,22,17,11,8,16,6,5,21,9,7,10,12,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:43ClNNCCCC3CC3C3CC3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s2s5;s4;s2;s5s7;s4;s3s8;s3s10;s5;s7;s9;s10;s12;s3;s14;s15s19;s1s16;s17s21;s4;s5;s6;s6;s8;s8;s11;s11;s13;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7080.inp" -scrdir="/scratch/" chk=000029380-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 000029380 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000337 0.000066 0.038867 0.013153 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.411028e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1939.0788268612 270 624 270 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 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 0 291.6696999999998 AuxInfo=1/0/N:13,18,20,19,15,14,22,17,11,8,16,6,5,21,9,7,10,12,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:43ClNNCCCC3CC3C3CC3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s2s5;s4;s2;s5s7;s4;s3s8;s3s10;s5;s7;s9;s10;s12;s3;s14;s15s19;s1s16;s17s21;s4;s5;s6;s6;s8;s8;s11;s11;s13;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.213851 0.000000 6.074445 3.208268 0.000000 5.389001 1.499719 2.855022 0.000000 6.639624 2.477638 5.579834 3.026607 0.000000 6.076850 1.482553 4.483838 2.480447 1.542778 0.000000 5.499774 2.497166 4.314178 1.526925 2.568612 2.839234 0.000000 6.503292 1.481917 2.554997 2.481143 3.792638 2.452431 3.826302 0.000000 6.096841 2.849093 5.426761 2.580773 1.527492 2.515230 1.419736 4.309340 0.000000 4.122443 2.522178 2.467860 1.540804 4.078318 3.230783 2.572866 2.853129 3.647743 0.000000 6.961742 2.527551 1.493536 2.885613 5.000205 3.838598 4.368637 1.537218 5.195745 3.098092 0.000000 4.656741 3.221011 1.417787 2.548137 5.261670 4.185769 3.850604 2.883541 4.977982 1.437542 2.537743 0.000000 8.151680 3.097573 6.224029 3.893415 1.552760 2.552834 3.514504 4.288407 2.539494 5.205429 5.370543 6.225719 0.000000 5.528403 3.799879 4.868941 2.531080 3.862457 4.246884 1.419049 5.002263 2.450431 3.175048 5.244455 4.336814 4.705003 0.000000 6.649811 4.262695 6.717906 3.867756 2.549562 3.824078 2.446677 5.728108 1.419673 4.825882 6.569364 6.202914 3.238707 2.803930 0.000000 2.802013 3.520623 3.753736 2.592003 4.374315 3.713121 2.976914 3.981586 3.826250 1.411265 4.444595 2.462770 5.748487 3.355312 4.760677 0.000000 4.112985 4.535490 2.479729 3.856308 6.417369 5.301645 4.995338 4.072855 6.105488 2.462970 3.716960 1.423856 7.508571 5.305455 7.245433 2.822725 0.000000 6.923293 4.630326 1.467915 4.264159 7.031423 5.926371 5.662904 3.818740 6.841133 3.778444 2.476150 2.491203 7.594722 6.032645 8.094064 4.932163 2.912307 0.000000 6.142229 4.950432 6.277717 3.842048 4.372648 5.132489 2.464042 6.264716 2.845618 4.486119 6.607205 5.705080 5.117953 1.408849 2.440255 4.400480 6.589237 7.424507 0.000000 6.678750 5.137722 7.087555 4.368495 3.856365 4.961955 2.842479 6.571555 2.466753 5.176266 7.181062 6.517654 4.507736 2.440594 1.409048 5.011711 7.463859 8.356775 1.416063 0.000000 1.831589 4.730563 4.242931 3.874585 5.703292 4.918557 4.360758 4.879452 5.211198 2.440488 5.175896 2.825216 7.103623 4.554318 6.067309 1.407802 2.424415 5.131145 5.521323 6.212043 0.000000 2.800484 5.167980 3.771651 4.386880 6.616156 5.621587 5.212527 4.946112 6.213999 2.847887 4.908531 2.469994 7.900092 5.405401 7.198578 2.455261 1.411737 4.312770 6.518958 7.341684 1.405187 0.000000 6.112602 2.096059 2.483972 1.108614 3.848338 3.380504 2.139303 2.767698 3.316935 2.125279 2.592539 2.629156 4.400646 2.728113 4.487495 3.357481 3.995464 3.719669 4.078887 4.801527 4.495510 4.765750 0.000000 6.663609 3.416178 6.459634 3.935689 1.109739 2.161543 3.363102 4.600821 2.152383 4.753982 5.921179 5.990812 2.171529 4.538039 2.721596 4.765095 7.015265 7.924477 4.837620 4.091829 5.997009 7.031067 4.852567 0.000000 5.129774 2.163816 4.577342 2.735262 2.196450 1.118046 3.083665 2.844590 2.874797 2.947055 4.209256 3.959440 3.509712 4.369343 4.079699 3.058299 4.844799 6.008190 5.242897 5.123439 4.126477 4.929785 3.782818 2.416032 0.000000 6.883331 2.104528 4.968868 3.416178 2.179866 1.106651 3.901742 2.563571 3.468644 4.110230 4.060927 4.845143 2.687315 5.318623 4.691137 4.644908 5.922890 6.335047 6.183874 5.922128 5.735755 6.321837 4.185469 2.573462 1.790807 0.000000 7.464100 2.101048 3.464453 3.402969 4.016161 2.735697 4.593588 1.107349 4.830158 3.940447 2.152002 3.956261 4.192730 5.851645 6.219362 5.006712 5.085184 4.553063 7.038906 7.196918 5.904032 5.967043 3.638702 4.770527 3.315493 2.393612 0.000000 5.830807 2.168717 2.739315 2.924347 4.174393 2.673491 4.243160 1.118283 4.712789 2.739042 2.165947 2.666130 4.939963 5.387940 6.112635 3.609643 3.560882 3.940985 6.645575 6.955143 4.278927 4.290539 3.423295 4.787165 2.621600 2.761058 1.787900 0.000000 7.610457 3.435254 2.118577 3.964355 5.861614 4.589898 5.454766 2.140627 6.213193 4.013076 1.112837 3.218305 6.153680 6.351337 7.606267 5.281513 4.120233 2.545595 7.717040 8.270870 5.837502 5.379402 3.700558 6.726049 4.917270 4.593915 2.354063 2.507448 0.000000 7.721230 2.726974 2.144002 3.042552 5.053682 4.149942 4.354381 2.180306 5.168404 3.667782 1.108972 3.297737 5.153920 5.150910 6.470626 5.067880 4.565255 2.911920 6.456316 7.031444 5.940644 5.757775 2.441753 6.075559 4.741050 4.384858 2.543806 3.091353 1.786977 0.000000 8.690386 4.042861 7.084343 4.590010 2.207895 3.518407 3.884051 5.320568 2.750597 5.939970 6.315152 7.048513 1.104637 4.848727 2.942927 6.381159 8.328559 8.444476 4.963939 4.141370 7.762522 8.651047 5.037533 2.565588 4.369090 3.744876 5.271626 5.981125 7.147919 6.009289 0.000000 8.375407 2.740588 5.624390 3.548946 2.187794 2.757259 3.415191 3.845920 2.846225 4.987861 4.695252 5.845079 1.103928 4.561807 3.713165 5.774266 7.208213 6.911998 5.148727 4.793167 7.133294 7.777250 3.801769 3.086562 3.834020 2.911964 3.731707 4.692704 5.478839 4.305981 1.792066 0.000000 8.710132 3.595200 6.740270 4.660463 2.201510 2.846224 4.479730 4.521518 3.498742 5.862167 5.729073 6.788994 1.106517 5.741053 4.185692 6.396441 8.033951 8.089085 6.182642 5.516961 7.686571 8.440350 5.203701 2.476993 3.770112 2.536886 4.180124 5.099885 6.359242 5.581207 1.790443 1.794455 0.000000 5.420986 4.150206 4.422687 2.704088 4.739586 4.858163 2.173738 5.119008 3.439553 3.023198 5.061765 3.915634 5.564958 1.096908 3.900801 3.317493 4.776873 5.406932 2.173421 3.435375 4.317641 4.955486 2.596939 5.476505 4.925403 5.913454 6.060928 5.474932 6.141432 4.979513 5.797452 5.276671 6.577618 0.000000 7.332541 4.887561 7.600372 4.750768 2.732650 4.187434 3.437106 6.332839 2.174020 5.718627 7.316889 7.100199 3.195151 3.901525 1.097615 5.600043 8.139319 9.008998 3.435260 2.173260 6.878809 8.054597 5.420407 2.549282 4.463019 4.877490 6.683071 6.697370 8.304055 7.221006 2.671946 3.914811 3.968415 4.998375 0.000000 2.926729 3.701203 4.637169 2.809090 3.885281 3.575841 2.627294 4.483489 3.197667 2.172820 5.148394 3.455445 5.343621 2.975301 3.924523 1.094167 3.916112 5.895651 3.758316 4.174279 2.175092 3.441832 3.706025 4.121114 2.901995 4.581928 5.420934 4.209907 6.053108 5.654931 5.842233 5.535801 6.034591 3.241258 4.711867 0.000000 4.961803 5.300416 2.727734 4.733675 7.353234 6.161623 5.965293 4.604676 7.101298 3.460264 3.985884 2.188491 8.355326 6.254852 8.273745 3.916795 1.094264 2.593585 7.562280 8.485076 3.410513 2.161731 4.712073 7.986986 5.762734 6.678685 5.522128 4.101676 4.135371 4.836254 9.213258 7.974828 8.835432 5.642564 9.173511 5.010228 0.000000 6.669106 5.271868 2.121274 4.612808 7.548456 6.541059 5.866084 4.659716 7.155951 3.947343 3.415379 2.681038 8.213813 5.989158 8.310217 4.929906 2.768153 1.103125 7.332663 8.398403 4.959374 4.050483 4.041534 8.422214 6.529401 7.079750 5.501114 4.714972 3.627719 3.778288 8.993542 7.561376 8.803787 5.207881 9.289873 5.911565 2.368255 0.000000 7.920600 4.917048 2.105851 4.653901 7.330867 6.315710 6.008871 4.135492 7.159564 4.498629 2.620091 3.378956 7.681276 6.366252 8.395465 5.763052 3.987149 1.105243 7.730704 8.654566 6.111893 5.377874 3.913854 8.301367 6.574910 6.662122 4.703416 4.502312 2.596811 2.655655 8.497395 6.875211 8.171332 5.750126 9.299028 6.649123 3.690185 1.784022 0.000000 7.163738 5.170766 2.167724 5.007935 7.599544 6.346615 6.470539 4.109683 7.567280 4.372515 2.898771 2.987307 8.192053 6.948710 8.872627 5.414707 3.066967 1.115235 8.350924 9.225760 5.428209 4.442371 4.618241 8.425845 6.342565 6.621563 4.721311 4.017834 2.563645 3.538020 9.114061 7.556581 8.570711 6.371163 9.740291 6.433830 2.456881 1.800312 1.791452 0.000000 6.497118 5.924078 6.890138 4.707002 5.468167 6.192296 3.454077 7.173870 3.941141 5.197410 7.369313 6.306962 6.174030 2.176072 3.436394 5.045294 7.071693 7.907847 1.095545 2.184531 6.002111 6.944636 4.803410 5.912658 6.259643 7.254369 7.993660 7.541171 8.475994 7.189545 5.962649 6.156861 7.249467 2.504056 4.344812 4.462731 7.999962 7.678305 8.200090 8.873329 0.000000 7.376900 6.202342 8.170469 5.464265 4.726584 5.939857 3.938264 7.647784 3.457113 6.235542 8.271222 7.580247 5.260924 3.436454 2.177488 5.973418 8.478354 9.420423 2.184173 1.095811 7.101386 8.277017 5.874773 4.806174 6.080361 6.854868 8.241384 8.022974 9.361009 8.094948 4.715529 5.624693 6.221368 4.344646 2.504874 5.076636 9.505638 9.424333 9.706658 10.301767 2.521702 0.000000 2.932247 6.234752 4.658478 5.480656 7.649985 6.639518 6.272513 5.925810 7.253958 3.941925 5.834297 3.461666 8.961717 6.388522 8.187304 3.445804 2.181700 4.961885 7.436585 8.278281 2.177163 1.094101 5.831927 8.004148 5.886301 7.294360 6.908223 5.194713 6.186500 6.714790 9.713396 8.860189 9.474477 5.892288 9.027308 4.343086 2.492948 4.589024 6.051609 4.935150 7.782153 9.169664 0.000000 C19H21ClN2 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 0 291.6696999999998 AuxInfo=1/0/N:13,18,20,19,15,14,22,17,11,8,16,6,5,21,9,7,10,12,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:43ClNNCCCC3CC3C3CC3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s2s5;s4;s2;s5s7;s4;s3s8;s3s10;s5;s7;s9;s10;s12;s3;s14;s15s19;s1s16;s17s21;s4;s5;s6;s6;s8;s8;s11;s11;s13;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3139420 0.2258182 0.1631965 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= 15931 NPrTT= 79925 LenC2= 14314 LenP2D= 45796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.77D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 264 264 264 264 264 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1304.61157019059 -1304.71812666949 -0.106556478899 -1304.91952283275 -0.201396163257 -1304.91804607364 0.001476759106 -1304.92621884345 -0.008172769813 -1304.92915936609 -0.002940522638 -1304.92920854687 -0.000049180773 -1304.92921850264 -0.000009955777 -1304.92959282001 -0.000374317365 -1304.92959360679 -0.000000786787 -1304.92959340984 0.000000196955 -1304.92959416841 -0.000000758574 -1304.92959418562 -0.000000017207 -1304.92959418692 -0.000000001299 -1304.92959418714 -0.000000000221 -1304.92959418719 -0.000000000047 -1304.92959418718 0.000000000003 -1304.92959419 17 1.299214337000e+03 -6.933706535323e+03 2.390483777274e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441549. IVT= 241024 IEndB= 241024 NGot= 939524096 MDV= 270033668 LenX= 270033668 LenY= 269960327 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= 36585 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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=679213181. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 4.70D+02 7.92D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.16D+02 1.48D+00. 129 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 7.51D-01 1.44D-01. 129 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 5.96D-04 2.15D-03. 79 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 8.22D-08 1.71D-05. 8 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.14D-11 2.28D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 3.71D-15 4.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 606 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.511 12.897 249.203 -10.635 1.784 169.985 431.554 27.798 466.345 -31.711 -12.711 315.165 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5416.800S Wed May 3 07:19:45 2017 -100.68857 -14.01681 -13.99147 -9.95044 -9.94514 -9.93928 -9.93431 -9.92912 -9.92801 -9.91663 -9.91163 -9.91148 -9.90929 -9.90773 -9.90729 -9.90629 -9.90552 -9.90073 -9.89984 -9.89845 -9.89835 -9.87695 -9.16758 -6.99323 -6.97960 -6.97942 -0.87205 -0.84341 -0.79421 -0.77535 -0.74859 -0.72477 -0.70694 -0.68472 -0.67220 -0.66620 -0.65662 -0.62009 -0.61220 -0.58981 -0.55799 -0.55297 -0.54136 -0.52706 -0.51460 -0.47858 -0.46501 -0.45582 -0.44800 -0.43847 -0.42588 -0.41839 -0.41063 -0.40070 -0.39904 -0.39212 -0.38999 -0.37924 -0.37544 -0.36858 -0.35981 -0.35459 -0.34665 -0.34489 -0.34124 -0.33489 -0.33050 -0.32263 -0.32043 -0.31519 -0.31179 -0.29850 -0.29479 -0.28392 -0.27628 -0.27402 -0.25623 -0.23140 -0.23055 -0.21336 -0.21090 -0.17281 -0.15990 -0.04328 -0.03674 -0.03163 -0.02317 -0.00254 0.07116 0.07672 0.08167 0.08978 0.09326 0.09486 0.10183 0.10997 0.11226 0.11518 0.12313 0.12711 0.13214 0.13493 0.13729 0.14088 0.14361 0.15183 0.15284 0.15977 0.16226 0.16407 0.17130 0.17668 0.17739 0.18134 0.18746 0.19291 0.19945 0.20162 0.21338 0.21698 0.22159 0.22503 0.23582 0.24202 0.24548 0.25165 0.26001 0.26786 0.27337 0.27463 0.28443 0.28452 0.28792 0.29405 0.29912 0.31201 0.31278 0.32079 0.33309 0.33437 0.34193 0.34429 0.34910 0.35230 0.36758 0.36954 0.37076 0.37636 0.38438 0.38536 0.38815 0.39933 0.40205 0.40772 0.40951 0.41442 0.42127 0.42502 0.43354 0.43988 0.44142 0.45102 0.45391 0.46684 0.46947 0.47044 0.48755 0.49803 0.50417 0.50933 0.51790 0.52405 0.53925 0.55193 0.56578 0.56696 0.58043 0.59328 0.59957 0.61578 0.62029 0.62884 0.63796 0.64016 0.66221 0.67336 0.68725 0.69898 0.70696 0.70942 0.74509 0.75775 0.76704 0.78469 0.79278 0.79679 0.80981 0.83792 0.85550 0.87949 0.89075 0.90334 0.91674 0.92236 0.93796 0.94628 0.95971 0.96697 0.98615 0.99125 0.99528 1.01902 1.02615 1.03751 1.04999 1.05553 1.06864 1.07792 1.09005 1.09794 1.11061 1.12062 1.12832 1.14108 1.15075 1.16481 1.16966 1.18181 1.19255 1.20441 1.23694 1.24928 1.26962 1.29397 1.31596 1.33957 1.37118 1.39151 1.42382 1.47186 1.49504 1.56445 1.58706 1.71844 5.89038 5.92274 5.92604 8.83366 22.31103 22.39990 22.51640 22.55211 22.56315 22.57174 22.58769 22.59552 22.60304 22.63251 22.64743 22.68572 22.69202 22.70435 22.71768 22.73501 22.75721 22.79807 22.80609 31.57208 31.59468 217.73697 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 Cl N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.082821 -0.066588 -0.175620 -0.321411 -0.249230 -0.455358 0.239813 -0.406374 0.304943 0.321672 -0.428069 0.255729 -0.730620 -0.373020 -0.420981 -0.335168 -0.361479 -0.675524 -0.258373 -0.253110 -0.153530 -0.249707 0.265715 0.211599 0.227051 0.211032 0.225261 0.208532 0.213907 0.231671 0.221589 0.245676 0.208216 0.248491 0.237705 0.282922 0.243376 0.245008 0.236791 0.208121 0.227298 0.225217 0.249649 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 Cl N N C C C C C C C C C C C C C C C C C C C -0.082821 -0.066588 -0.175620 -0.055696 -0.037631 -0.017274 0.239813 0.027419 0.304943 0.321672 0.017509 0.255729 -0.055139 -0.124529 -0.183276 -0.052247 -0.118103 0.014397 -0.031075 -0.027893 -0.153530 -0.000059 0.00000 -2.48518588e-01 -1.53044916e+00 9.17618758e-02 2.53511403e+02 1.28966128e+01 2.49203041e+02 -1.06351211e+01 1.78413526e+00 1.69985437e+02 -8.5216 -4.5032 0.0012 0.0018 0.0027 8.4289 36.6571 48.0501 70.0562 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.5947 48.0195 70.0400 90.7173 101.7111 118.0179 143.0203 170.0994 186.6635 198.9968 216.0207 230.0526 249.2679 265.5135 277.2602 302.2674 317.6447 347.8408 359.4478 363.4269 382.4103 399.9311 417.9181 444.6943 485.0327 502.7968 514.2209 547.4169 554.7111 564.7676 588.2261 617.8848 648.8203 655.7972 706.0756 724.4508 740.3023 765.4110 773.7037 806.3020 827.6277 846.3501 859.3647 880.1545 890.9138 898.8546 904.4781 929.5818 940.5322 953.1976 968.1884 987.4838 1008.5276 1026.3936 1037.4304 1066.0878 1073.2645 1079.9833 1088.3841 1102.8011 1110.6020 1117.2754 1131.5533 1144.0799 1155.4700 1165.4170 1174.0104 1193.6088 1209.3954 1219.0482 1227.2608 1239.2196 1250.4096 1263.0019 1280.7704 1290.9481 1305.7270 1312.6711 1318.9471 1339.8145 1363.4250 1364.2048 1375.7401 1384.3386 1389.9145 1397.0439 1406.5625 1437.8753 1440.4525 1463.4079 1468.8383 1470.5371 1473.4595 1480.9248 1483.5281 1484.6040 1489.3730 1506.5986 1566.3449 1591.8261 1597.2232 1615.0572 2869.7257 2877.9753 2899.1797 2929.2349 2972.5877 2973.5959 2978.9649 2992.1850 3008.6191 3021.4220 3024.8161 3070.9805 3085.9880 3091.6825 3110.8242 3118.1391 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