Gaussian 09 GINC-KIMIK2074 CBGUSER 000290364 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 256.1720999999999 0 1 AuxInfo=1/0/N:20,15,16,17,18,10,13,8,9,11,12,6,14,7,19,5,4,2,3,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,13.3,15.3/rA:44OOONNCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s4;s4;s7;s1s8;s1s9;s5s10;s5;s14;s14;s15;s16;s3s17s18;s3;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s5;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1828.inp" -scrdir="/scratch/" chk=000290364.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290364 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 20 11 12 7 36 19 20 6 8 9 13 14 37 7 21 22 10 23 11 24 25 12 26 27 13 28 29 30 31 32 33 34 35 15 16 17 38 18 39 19 40 19 41 42 43 44 1.4401 1.4421 1.448 0.9732 1.3851 1.4454 1.4963 1.5012 1.5011 1.4838 1.4288 1.0351 1.544 1.1153 1.111 1.5353 1.114 1.5371 1.1111 1.1125 1.5366 1.1118 1.1104 1.5379 1.1074 1.1092 1.1115 1.1042 1.1042 1.1043 1.1147 1.1141 1.4053 1.4194 1.3992 1.0883 1.3851 1.0953 1.3957 1.0851 1.4116 1.088 1.0935 1.0937 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 19 6 6 8 13 13 14 4 4 4 7 7 21 2 2 2 6 6 10 4 4 4 11 11 24 4 4 4 12 12 26 7 7 7 13 13 28 1 1 1 8 8 30 1 1 1 9 9 32 5 5 5 10 10 34 5 5 15 14 14 17 14 14 18 15 15 19 16 16 19 3 3 17 3 3 3 42 42 43 1 2 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 12 36 20 8 9 9 14 37 37 7 21 22 21 22 22 6 10 23 10 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 15 16 16 17 38 38 18 39 39 19 40 40 19 41 41 17 18 18 42 43 44 43 44 44 112.5843 111.2169 117.4601 110.8067 111.3132 109.6495 118.1185 110.8447 112.3848 108.8226 113.9207 110.2 108.4916 109.8319 105.4923 101.8872 109.7611 107.1058 114.5811 111.5466 111.2953 108.5955 112.8813 108.4294 109.8585 109.5916 107.4371 108.2388 112.8581 108.7398 109.8064 110.1621 107.0225 112.6791 109.5587 110.5913 109.6502 109.5757 104.4634 111.1026 109.2391 102.4153 111.2526 112.251 110.2244 110.4422 102.3618 109.0203 112.2731 111.9584 110.3416 114.5326 106.5471 109.4643 110.4619 109.5718 105.878 122.68 117.7695 119.3056 120.6527 120.2626 119.0813 120.5515 119.6042 119.841 118.9293 119.5022 121.5684 118.9966 121.7282 119.275 125.9704 112.4645 121.5633 110.3887 110.4493 101.8311 111.894 110.9462 110.9049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 36 36 36 20 20 19 19 19 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 14 14 14 37 37 37 13 13 37 37 4 4 4 21 21 21 22 22 22 2 2 2 6 6 6 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 5 5 16 16 5 5 15 15 14 14 38 38 14 14 39 39 15 15 40 40 16 16 41 41 1 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 11 11 11 12 12 12 7 7 7 19 19 20 20 20 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 8 30 31 9 32 33 6 10 23 17 18 42 43 44 7 21 22 7 21 22 11 24 25 11 24 25 12 26 27 12 26 27 10 34 35 10 34 35 15 16 15 16 2 10 23 2 10 23 2 10 23 13 28 29 13 28 29 13 28 29 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 5 34 35 5 34 35 5 34 35 17 38 17 38 18 39 18 39 19 40 19 40 19 41 19 41 3 18 3 18 3 17 3 17 -57.3206 65.7865 -177.3579 58.2197 177.9413 -65.1885 -175.9175 -54.0929 66.8592 3.0249 -177.454 -63.3656 60.9088 178.761 -153.8461 84.971 -33.3596 83.8513 -37.3315 -155.6622 177.6609 -60.2651 58.6469 -59.0718 63.0022 -178.0857 -176.9256 61.3328 -57.2545 60.1059 -61.6357 179.7771 75.0691 -162.4865 -48.4252 -56.6509 65.7935 179.8548 26.0275 -159.7026 157.0547 -28.6754 -150.9346 90.6258 -36.9631 -26.4838 -144.9233 87.4878 88.3521 -30.0874 -157.6764 142.1529 19.793 -94.8285 -103.9545 133.6856 19.0641 23.7623 -98.5976 146.7809 56.8342 -65.1082 170.8435 -67.0624 170.9952 46.9469 175.1152 53.1728 -70.8755 -58.7597 -172.3103 62.9281 64.8407 -48.71 -173.4715 -177.5328 68.9165 -55.8451 72.2237 -48.0711 -164.3396 -165.4679 74.2374 -42.0312 -51.3602 -171.6549 72.0765 174.033 -5.2855 -0.1525 -179.4709 -174.1313 5.2135 0.3384 179.6832 0.0211 -179.8291 179.3475 -0.5027 -0.3842 179.4191 -179.7274 0.0759 179.4106 -0.0699 -0.7424 179.7771 -179.2928 0.2523 0.8991 -179.5558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12569 LenP2D= 39828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.26D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00334 0.00483 0.00569 0.00645 0.00747 0.00841 0.01008 0.01092 0.01229 0.01326 0.01781 0.01880 0.01913 0.02015 0.02048 0.02057 0.02084 0.02104 0.02122 0.02161 0.02188 0.02546 0.03067 0.03602 0.04063 0.04341 0.04507 0.04693 0.04810 0.04918 0.05016 0.05355 0.05413 0.05475 0.05704 0.06042 0.06254 0.06372 0.08074 0.08611 0.08645 0.08865 0.08940 0.09105 0.09582 0.09669 0.09912 0.10570 0.10796 0.11628 0.11693 0.12546 0.13170 0.13322 0.14246 0.15038 0.15337 0.15530 0.15892 0.15999 0.16000 0.16002 0.16008 0.16055 0.16274 0.16525 0.17908 0.18546 0.21006 0.21434 0.21791 0.22003 0.22890 0.23487 0.23716 0.24785 0.25382 0.25889 0.27030 0.27584 0.28483 0.28787 0.29627 0.30478 0.31160 0.31670 0.32036 0.32145 0.32195 0.32254 0.32321 0.32387 0.32460 0.32490 0.32560 0.32594 0.32734 0.32857 0.33163 0.33222 0.33232 0.33897 0.33964 0.34314 0.34401 0.34417 0.34867 0.35060 0.35377 0.35425 0.36463 0.37367 0.38360 0.39120 0.40282 0.41051 0.42022 0.43683 0.44420 0.45286 0.45730 0.47461 0.48021 0.52561 0.95870 RFO step: Lambda=-2.57927879D-07. 1 2 3 0.00191491 0.00000228 0.00000000 0.00000165 0.00000025 0.00000025 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 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 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 2.78023 2.77950 2.80124 1.87257 2.67231 2.75877 2.82364 2.82924 2.82432 2.76249 2.65425 1.96420 2.92444 2.10636 2.08884 2.92236 2.10388 2.90418 2.10924 2.09052 2.90423 2.11062 2.08783 2.94170 2.10342 2.09155 2.10222 2.08278 2.08300 2.10132 2.09588 2.08785 2.69082 2.70612 2.67576 2.06905 2.65025 2.07353 2.67014 2.06900 2.67911 2.06882 2.09550 2.09538 2.07963 1.91044 1.89838 2.03842 1.92460 1.96693 1.90406 2.14889 1.95472 2.05316 2.01543 1.93411 1.88510 1.85898 1.89188 1.87332 1.78866 1.92276 1.90092 2.03704 1.92113 1.88870 1.92596 1.93344 1.89751 1.90640 1.91376 1.88628 1.92187 1.92956 1.91452 1.90852 1.90556 1.88325 1.99525 1.87677 1.91444 1.88294 1.91819 1.87161 1.94335 1.91151 1.84385 1.91968 1.93607 1.90780 1.94166 1.84256 1.91618 1.93570 1.91543 1.91107 1.99894 1.88703 1.91185 1.89790 1.91191 1.85017 2.16058 2.07519 2.04707 2.11742 2.10213 2.06364 2.12090 2.07921 2.08273 2.09882 2.07227 2.11206 2.10101 2.11167 2.07043 2.18579 2.01631 2.08108 1.94718 1.94607 1.83900 1.90589 1.91193 1.91261 -1.00851 1.11848 -3.11184 1.01580 3.11694 -1.10790 -2.92044 -0.74095 1.32804 0.01599 -3.12362 -1.07930 1.05689 3.13050 -2.91993 1.24800 -0.79938 1.23094 -0.88432 -2.93170 3.11498 -1.05475 1.01552 -0.99923 1.11423 -3.09869 -3.13444 1.03788 -1.03690 1.00489 -1.10598 3.10243 1.42222 -2.74222 -0.73355 -1.18569 0.93306 2.94173 0.14713 -3.02348 2.72726 -0.44336 -2.77315 1.40789 -0.75302 -0.61781 -2.71995 1.40233 1.39314 -0.70901 -2.86991 2.99732 0.90734 -1.12248 -1.25657 2.93663 0.90682 0.92085 -1.16913 3.08424 1.01526 -1.10699 3.06343 -1.11423 3.04670 0.93393 3.10493 0.98268 -1.13009 -1.02950 -3.07475 1.09464 1.09393 -0.95132 -3.06512 -3.13244 1.10549 -1.00831 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-0.00002 -0.00002 -0.00006 0.00002 0.00010 0.00003 -0.00007 0.00000 -0.00001 0.00001 0.00004 0.00002 -0.00014 -0.00002 -0.00001 0.00014 0.00001 -0.00003 -0.00001 0.00004 -0.00004 -0.00005 0.00009 -0.00001 -0.00007 0.00008 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00005 0.00006 0.00000 -0.00001 0.00005 0.00005 -0.00001 -0.00004 -0.00004 0.00003 -0.00007 0.00003 0.00018 0.00014 0.00014 -0.00245 -0.00249 -0.00250 0.00081 0.00067 -0.00045 -0.00043 -0.00043 -0.00077 -0.00092 -0.00103 -0.00160 -0.00175 -0.00186 -0.00002 0.00001 -0.00012 0.00071 0.00074 0.00060 -0.00007 -0.00012 -0.00018 -0.00065 -0.00069 -0.00075 -0.00122 -0.00133 -0.00141 0.00068 0.00058 0.00050 0.00190 0.00206 -0.00022 -0.00006 -0.00191 -0.00187 -0.00175 -0.00167 -0.00163 -0.00152 -0.00196 -0.00192 -0.00181 0.00002 0.00020 0.00036 -0.00014 0.00004 0.00020 -0.00016 0.00002 0.00017 -0.00058 -0.00050 -0.00060 -0.00060 -0.00052 -0.00062 -0.00054 -0.00046 -0.00056 0.00028 0.00036 0.00031 0.00033 0.00041 0.00037 0.00040 0.00047 0.00043 0.00088 0.00106 0.00098 0.00075 0.00093 0.00085 0.00085 0.00103 0.00095 0.00002 0.00014 -0.00013 -0.00001 -0.00002 0.00016 0.00013 0.00030 0.00002 -0.00001 -0.00009 -0.00013 -0.00002 -0.00009 -0.00019 -0.00026 -0.00005 0.00009 -0.00001 0.00013 0.00003 -0.00010 0.00010 -0.00003 0.00020 0.00023 -0.00062 -0.00006 0.00003 0.00002 -0.00009 -0.00012 -0.00009 0.00032 0.00015 0.00007 -0.00002 0.00002 0.00004 0.00007 0.00014 0.00001 0.00004 0.00003 -0.00003 0.00001 0.00003 -0.00005 -0.00002 -0.00005 -0.00006 0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00000 -0.00008 0.00000 0.00001 0.00009 0.00004 0.00003 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00009 0.00043 0.00003 0.00004 0.00019 0.00039 -0.00052 -0.00059 -0.00024 0.00037 0.00012 0.00000 -0.00023 -0.00031 0.00003 -0.00006 0.00021 0.00052 -0.00015 -0.00002 -0.00042 0.00032 -0.00001 0.00003 -0.00015 -0.00009 -0.00010 0.00010 0.00004 -0.00001 -0.00007 -0.00004 -0.00003 -0.00038 -0.00004 0.00008 0.00010 0.00022 0.00004 0.00000 -0.00006 0.00000 0.00001 -0.00005 0.00010 -0.00003 -0.00006 -0.00005 0.00000 0.00008 0.00005 -0.00009 -0.00043 -0.00006 0.00012 0.00038 0.00008 -0.00011 0.00006 0.00005 -0.00001 -0.00006 0.00007 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00005 0.00007 -0.00005 0.00004 0.00002 0.00001 0.00004 0.00004 -0.00002 -0.00005 -0.00002 -0.00002 -0.00005 0.00003 0.00033 0.00027 0.00027 -0.00479 -0.00489 -0.00496 0.00117 0.00100 -0.00086 -0.00085 -0.00083 -0.00138 -0.00144 -0.00154 -0.00205 -0.00211 -0.00221 0.00031 0.00032 0.00021 0.00085 0.00086 0.00075 -0.00020 -0.00022 -0.00020 -0.00066 -0.00068 -0.00066 -0.00232 -0.00254 -0.00271 0.00036 0.00014 -0.00003 0.00186 0.00180 -0.00107 -0.00112 -0.00067 -0.00081 -0.00011 -0.00044 -0.00058 0.00012 -0.00067 -0.00081 -0.00011 -0.00054 -0.00040 -0.00047 -0.00055 -0.00042 -0.00049 -0.00104 -0.00090 -0.00097 -0.00057 -0.00050 -0.00060 -0.00066 -0.00059 -0.00069 -0.00040 -0.00033 -0.00042 0.00009 0.00018 0.00007 0.00016 0.00025 0.00014 0.00006 0.00016 0.00004 0.00102 0.00155 0.00118 0.00080 0.00133 0.00096 0.00103 0.00156 0.00119 -0.00015 -0.00003 -0.00010 0.00002 0.00013 0.00026 0.00007 0.00021 0.00002 -0.00009 -0.00009 -0.00020 0.00003 0.00001 -0.00010 -0.00013 -0.00009 0.00008 0.00002 0.00019 0.00005 -0.00011 0.00007 -0.00009 2.78044 2.77972 2.80063 1.87251 2.67233 2.75878 2.82355 2.82912 2.82423 2.76281 2.65440 1.96427 2.92442 2.10638 2.08887 2.92242 2.10402 2.90418 2.10928 2.09055 2.90420 2.11063 2.08786 2.94165 2.10340 2.09151 2.10216 2.08280 2.08300 2.10130 2.09584 2.08786 2.69082 2.70604 2.67576 2.06905 2.65035 2.07356 2.67017 2.06900 2.67911 2.06882 2.09553 2.09539 2.07964 1.91036 1.89881 2.03845 1.92464 1.96713 1.90445 2.14837 1.95413 2.05292 2.01580 1.93423 1.88509 1.85875 1.89157 1.87335 1.78860 1.92298 1.90144 2.03689 1.92111 1.88828 1.92628 1.93342 1.89754 1.90625 1.91367 1.88618 1.92197 1.92960 1.91451 1.90846 1.90552 1.88322 1.99487 1.87674 1.91451 1.88304 1.91841 1.87165 1.94335 1.91145 1.84385 1.91969 1.93602 1.90790 1.94163 1.84249 1.91613 1.93569 1.91551 1.91112 1.99884 1.88660 1.91179 1.89802 1.91229 1.85025 2.16047 2.07525 2.04711 2.11741 2.10207 2.06371 2.12087 2.07923 2.08275 2.09880 2.07226 2.11210 2.10099 2.11162 2.07050 2.18573 2.01635 2.08110 1.94718 1.94611 1.83904 1.90587 1.91188 1.91259 -1.00854 1.11843 -3.11181 1.01612 3.11721 -1.10763 -2.92524 -0.74585 1.32308 0.01716 -3.12262 -1.08017 1.05604 3.12967 -2.92131 1.24656 -0.80092 1.22889 -0.88643 -2.93390 3.11529 -1.05442 1.01573 -0.99838 1.11509 -3.09794 -3.13465 1.03766 -1.03710 1.00423 -1.10665 3.10177 1.41990 -2.74476 -0.73626 -1.18532 0.93320 2.94170 0.14898 -3.02168 2.72619 -0.44448 -2.77382 1.40708 -0.75312 -0.61825 -2.72053 1.40245 1.39246 -0.70982 -2.87003 2.99678 0.90694 -1.12295 -1.25712 2.93622 0.90633 0.91981 -1.17004 3.08327 1.01469 -1.10749 3.06283 -1.11489 3.04611 0.93325 3.10453 0.98235 -1.13052 -1.02941 -3.07457 1.09470 1.09409 -0.95107 -3.06498 -3.13238 1.10565 -1.00827 1.29189 -0.82036 -2.83540 -2.90499 1.26595 -0.74909 -0.86948 -2.98173 1.28641 3.10146 -0.04080 -0.01149 3.12944 -3.11283 0.00056 0.00157 3.11497 0.01334 -3.13648 -3.12760 0.00576 0.00659 3.13484 -3.10675 0.02150 3.13858 -0.00488 0.00541 -3.13805 3.13497 -0.00493 0.00641 -3.13349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000021 0.009355 0.001915 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.381420e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 20 11 12 7 36 19 20 6 8 9 13 14 37 7 21 22 10 23 11 24 25 12 26 27 13 28 29 30 31 32 33 34 35 15 16 17 38 18 39 19 40 19 41 42 43 44 1.4712 1.4708 1.4824 0.9909 1.4141 1.4599 1.4942 1.4972 1.4946 1.4618 1.4046 1.0394 1.5475 1.1146 1.1054 1.5464 1.1133 1.5368 1.1162 1.1063 1.5369 1.1169 1.1048 1.5567 1.1131 1.1068 1.1124 1.1022 1.1023 1.112 1.1091 1.1048 1.4239 1.432 1.416 1.0949 1.4025 1.0973 1.413 1.0949 1.4177 1.0948 1.1089 1.1088 1.1005 -DE/DX = 0.0001|-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 = -0.0001|-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 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 11 7 19 6 6 8 13 13 14 4 4 4 7 7 21 2 2 2 6 6 10 4 4 4 11 11 24 4 4 4 12 12 26 7 7 7 13 13 28 1 1 1 8 8 30 1 1 1 9 9 32 5 5 5 10 10 34 5 5 15 14 14 17 14 14 18 15 15 19 16 16 19 3 3 17 3 3 3 42 42 43 1 2 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 12 36 20 8 9 9 14 37 37 7 21 22 21 22 22 6 10 23 10 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 15 16 16 17 38 38 18 39 39 19 40 40 19 41 41 17 18 18 42 43 44 43 44 44 109.4602 108.7693 116.7926 110.2714 112.6971 109.0944 123.1225 111.9972 117.6376 115.4759 110.8164 108.0081 106.5119 108.3967 107.3332 102.4829 110.1663 108.9145 116.714 110.0728 108.2145 110.3496 110.7779 108.7192 109.2286 109.6504 108.0756 110.1151 110.5556 109.6941 109.3502 109.1808 107.9022 114.3195 107.5312 109.6892 107.8842 109.904 107.2354 111.3457 109.5214 105.6446 109.9894 110.9289 109.3089 111.2489 105.5708 109.7889 110.9072 109.7459 109.4963 114.5305 108.1191 109.5409 108.7417 109.5443 106.007 123.7923 118.8997 117.2882 121.319 120.4431 118.2378 121.5183 119.1301 119.3319 120.2535 118.7325 121.0123 120.379 120.9901 118.6267 125.2363 115.5263 119.2373 111.565 111.5016 105.3669 109.1992 109.5455 109.5848 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 12 12 12 11 11 11 36 36 36 20 20 19 19 19 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 14 14 14 37 37 37 13 13 37 37 4 4 4 21 21 21 22 22 22 2 2 2 6 6 6 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 5 5 16 16 5 5 15 15 14 14 38 38 14 14 39 39 15 15 40 40 16 16 41 1 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 11 11 11 12 12 12 7 7 7 19 19 20 20 20 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 8 30 31 9 32 33 6 10 23 17 18 42 43 44 7 21 22 7 21 22 11 24 25 11 24 25 12 26 27 12 26 27 10 34 35 10 34 35 15 16 15 16 2 10 23 2 10 23 2 10 23 13 28 29 13 28 29 13 28 29 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 5 34 35 5 34 35 5 34 35 17 38 17 38 18 39 18 39 19 40 19 40 19 41 19 41 3 18 3 18 3 17 3 -57.7836 64.0843 -178.2953 58.2009 178.5874 -63.4778 -167.329 -42.4535 76.091 0.9163 -178.9702 -61.8396 60.5552 179.3646 -167.2996 71.5051 -45.8009 70.5275 -50.6679 -167.9739 178.475 -60.4325 58.1849 -57.2517 63.8408 -177.5417 -179.5903 59.4659 -59.41 57.576 -63.3679 177.7563 81.4873 -157.1174 -42.0292 -67.9348 53.4606 168.5487 8.4298 -173.2329 156.2603 -25.4025 -158.8899 80.666 -43.1446 -35.3977 -155.8418 80.3476 79.8208 -40.6232 -164.4338 171.7338 51.9865 -64.3132 -71.996 168.2567 51.957 52.761 -66.9864 176.714 58.1703 -63.4257 175.5214 -63.8407 174.5632 53.5104 177.8994 56.3033 -64.7495 -58.9858 -176.1701 62.718 62.6777 -54.5066 -175.6185 -179.4756 63.3401 -57.7718 73.9612 -47.0919 -162.5242 -166.4895 72.4574 -42.9748 -49.8767 -170.9298 73.6379 177.7092 -2.3356 -0.6528 179.3024 -178.3594 0.0174 0.0857 178.4625 0.7631 -179.7022 -179.1931 0.3416 0.376 179.6128 -177.9976 1.2392 179.8329 -0.2845 0.3089 -179.8084 179.6176 -0.2762 0.3629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.1720999999999 AuxInfo=1/0/N:20,15,16,17,18,10,13,8,9,11,12,6,14,7,19,5,4,2,3,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,13.3,15.3/rA:44OOONNCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s4;s4;s7;s1s8;s1s9;s5s10;s5;s14;s14;s15;s16;s3s17s18;s3;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s5;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.303742 0.000000 7.844610 8.981011 0.000000 2.856651 3.595519 7.084436 0.000000 4.990816 4.583737 5.590972 3.203169 0.000000 4.263906 2.324156 7.468042 1.496348 3.617527 0.000000 5.242628 1.447954 7.838335 2.472653 3.193976 1.544048 0.000000 2.455681 4.785313 6.481956 1.501196 3.957005 2.467489 3.765176 0.000000 2.447109 4.052751 8.410480 1.501098 4.186205 2.474905 3.178978 2.454057 0.000000 6.055777 2.440692 6.904901 3.332161 2.541995 2.591044 1.535310 4.379999 4.363299 0.000000 1.440102 6.047691 6.486450 2.467339 4.289113 3.809962 4.888963 1.537063 2.869562 5.423582 0.000000 1.442056 5.492500 8.360433 2.461322 4.473995 3.809981 4.452144 2.873348 1.536562 5.394157 2.397604 0.000000 5.987745 3.711754 6.513623 3.696225 1.483814 3.552742 2.557929 4.741916 4.607639 1.537879 5.394886 5.258385 0.000000 5.371774 5.428155 4.169521 3.798377 1.428802 4.193788 4.100327 4.054354 5.024896 3.233120 4.344355 5.222118 2.498310 0.000000 6.729140 5.934066 3.719129 4.962811 2.486917 5.044890 4.787922 5.189084 6.270383 3.562977 5.625571 6.594485 2.943488 1.405323 0.000000 4.697893 6.262915 3.609880 3.832647 2.438459 4.574338 4.899864 3.604762 5.005187 4.346548 3.524459 4.902412 3.762219 1.419428 2.437714 0.000000 7.414694 7.103507 2.477449 5.918885 3.758717 6.044816 6.002524 5.832113 7.286664 4.814688 6.169290 7.511742 4.336738 2.436771 1.399238 2.813673 0.000000 5.617462 7.372797 2.324939 4.994857 3.714942 5.647755 6.082821 4.466946 6.215162 5.414100 4.321931 6.061786 4.921293 2.435558 2.811543 1.385083 2.450128 0.000000 6.925281 7.731618 1.385135 5.916924 4.215246 6.289990 6.545376 5.512124 7.248415 5.593223 5.607908 7.270599 5.136699 2.790903 2.407353 2.409671 1.395732 1.411568 0.000000 9.211784 9.703425 1.445425 8.217774 6.494671 8.424663 8.660428 7.708202 9.599160 7.559852 7.845511 9.655765 7.203031 5.085503 4.273063 4.823760 2.876246 3.660996 2.419570 0.000000 4.574469 2.294810 8.445749 2.199167 4.700879 1.115306 2.172640 2.986177 2.636022 3.452353 4.343270 4.117589 4.536856 5.306454 6.133440 5.624359 7.101206 6.656363 7.318147 9.399090 0.000000 4.769193 2.817749 6.797081 2.149769 3.781518 1.111016 2.186875 2.536904 3.403425 2.658603 4.009382 4.589334 3.757977 3.989719 4.639131 4.333197 5.469469 5.205135 5.703223 7.681565 1.772068 0.000000 5.007960 2.070414 8.339968 2.582317 3.169630 2.211031 1.114047 4.056507 2.832052 2.200144 4.910300 3.969911 2.609648 4.354811 5.201338 5.124177 6.496497 6.423212 7.004459 9.227657 2.723659 3.098226 0.000000 2.778870 5.005404 7.238422 2.187482 4.998310 2.767474 4.254982 1.111055 2.770592 5.057515 2.181113 3.334290 5.641171 5.092366 6.143196 4.638491 6.722233 5.369356 6.370908 8.439866 2.878784 2.785975 4.618206 0.000000 3.407025 4.928062 5.531791 2.132432 3.742971 2.686959 3.890234 1.112524 3.413746 4.141757 2.178774 3.860263 4.539815 3.489651 4.447395 3.018797 4.937759 3.691858 4.602617 6.705523 3.381471 2.307183 4.394340 1.792471 0.000000 2.749519 4.278037 9.109243 2.187691 5.197151 2.785210 3.724087 2.759514 1.111804 5.054447 3.304380 2.180565 5.530164 5.945577 7.142145 5.859808 8.097869 6.977709 8.012317 10.301551 2.501051 3.649113 3.524780 2.612195 3.780592 0.000000 3.405489 3.604199 8.974437 2.134777 4.172521 2.689125 2.841541 3.414641 1.110397 4.115659 3.869924 2.184073 4.309345 5.254405 6.435490 5.492680 7.590491 6.793854 7.729554 10.092275 2.812911 3.763882 2.175849 3.781094 4.246709 1.786592 0.000000 7.112421 2.451268 7.581536 4.346077 3.466653 3.402697 2.172972 5.412129 5.273753 1.107379 6.514062 6.386250 2.176403 4.107196 4.143980 5.321683 5.354794 6.306491 6.304735 8.071921 4.062466 3.418355 2.798050 6.003977 5.149626 5.885818 4.896693 0.000000 6.089023 3.000915 6.111267 3.399402 2.744337 2.624293 2.187582 4.095563 4.684529 1.109244 5.232233 5.680166 2.176836 2.923607 3.078641 3.926494 4.140654 4.800913 4.873728 6.734378 3.533300 2.226142 3.063986 4.738829 3.602022 5.299552 4.684643 1.752228 0.000000 2.089066 6.261153 5.825469 2.776099 3.624674 4.144969 4.952811 2.199214 3.329856 5.229852 1.111498 2.701539 4.911526 3.602911 4.925417 2.686125 5.464071 3.559151 4.892773 7.195104 4.886051 4.320787 4.904055 3.110256 2.493999 4.030059 4.143782 6.337137 5.066793 0.000000 1.994234 6.953598 6.501600 3.444409 5.225115 4.655890 5.858915 2.206185 3.822018 6.354168 1.104221 3.283777 6.375645 5.062781 6.253856 4.036150 6.588844 4.521344 5.829034 7.893440 5.093464 4.695820 5.962607 2.473745 2.619510 4.046193 4.876033 7.435178 6.036350 1.817500 0.000000 1.995136 6.146493 9.407917 3.441531 5.475860 4.662116 5.252966 3.833627 2.206001 6.315713 3.282916 1.104202 6.183789 6.291450 7.667584 5.964628 8.598899 7.103288 8.340411 10.722170 4.779628 5.514421 4.658589 4.091883 4.876388 2.482943 2.613362 7.252242 6.679355 3.655885 3.987782 0.000000 2.082514 5.687327 7.947212 2.757793 3.847166 4.133269 4.488434 3.311227 2.202130 5.189176 2.690519 1.104264 4.747021 4.665721 6.054733 4.403895 7.008597 5.624563 6.813078 9.221837 4.664105 4.879233 3.897509 4.034508 4.101622 3.111759 2.525056 6.190588 5.542264 2.519698 3.649624 1.812837 0.000000 6.105038 3.777915 7.482334 3.983777 2.094340 3.931445 2.732807 5.226057 4.550897 2.192271 5.763613 5.151402 1.114657 3.379613 3.940454 4.530952 5.337868 5.777728 6.098644 8.202239 4.789491 4.399868 2.343464 6.101083 5.235593 5.503373 4.016970 2.622250 3.103069 5.292230 6.814687 5.943876 4.574834 0.000000 6.985477 4.467037 6.337063 4.742430 2.131821 4.521188 3.498248 5.669374 5.714623 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13234 0.85941 0.94551 0.88346 1.15155 1.15991 1.12303 0.32627 0.37189 0.27746 1.13230 0.85949 0.94146 0.91102 1.24589 0.98070 1.23336 0.48817 0.20964 0.46405 1.13228 0.85939 0.94273 0.89249 1.05253 1.18393 1.21377 0.21485 0.38861 0.38641 1.15951 0.83078 0.83488 0.78660 1.07808 0.89677 1.00165 0.27643 0.09487 0.19371 1.15926 0.83099 0.82489 0.79214 0.99797 0.93584 1.13731 0.18244 0.12080 0.38378 1.17436 0.81410 0.73629 0.64004 0.95185 0.79628 0.87752 0.22953 0.03331 0.11419 1.17448 0.81400 0.75049 0.53079 0.85304 0.76892 0.91653 0.06232 0.00315 0.14437 1.17433 0.81418 0.73351 0.61770 0.94702 0.83147 0.85536 0.21406 0.04462 0.12738 1.17433 0.81418 0.73418 0.61071 0.83562 0.90868 0.88938 0.12562 0.10452 0.14110 1.17429 0.81414 0.72809 0.61958 0.86435 0.90507 0.90282 0.08593 0.19477 0.15157 1.17438 0.81410 0.74548 0.61158 0.80886 0.92557 0.86450 0.10311 0.14593 0.13353 1.17438 0.81414 0.74651 0.60277 0.96362 0.80274 0.83418 0.20947 0.07367 0.10772 1.17433 0.81424 0.72971 0.64726 0.93631 0.78946 0.90180 0.20638 0.12123 0.17431 1.17438 0.81405 0.76464 0.32830 0.86066 0.91550 0.80274 -0.01057 -0.13048 0.06127 1.17427 0.81407 0.74421 0.51930 0.87785 0.92631 0.84749 0.06443 0.15773 0.20979 1.17430 0.81400 0.74900 0.51830 0.90372 0.89989 0.84037 0.15174 0.07393 0.21588 1.17427 0.81409 0.74422 0.52339 0.90700 0.90194 0.84885 0.17051 0.08025 0.22391 1.17433 0.81406 0.74986 0.53501 0.87664 0.93078 0.83276 0.08666 0.19055 0.19931 1.17439 0.81405 0.77394 0.28884 0.84173 0.90747 0.81234 -0.01457 -0.03053 0.11619 1.17432 0.81429 0.75107 0.67675 0.77773 0.93508 0.94053 0.10042 0.18771 0.18255 0.50832 0.25573 0.51330 0.27208 0.51976 0.28647 0.51256 0.27164 0.51003 0.25422 0.51113 0.27946 0.51333 0.27811 0.51181 0.28689 0.51072 0.25087 0.51921 0.29327 0.51523 0.26454 0.51518 0.26607 0.51558 0.29076 0.51299 0.26736 0.51447 0.27973 0.49764 0.17183 0.48827 0.20803 0.52043 0.26180 0.51988 0.28547 0.51999 0.23981 0.51517 0.22938 0.51799 0.26530 0.51741 0.26334 0.51494 0.24476 -0.2542 3.3586 0.0236 3.3683 -115.4827 -120.6841 -119.7439 -2.1281 -10.7769 -6.8770 3.1542 -2.0473 -1.1070 -2.1281 -10.7769 -6.8770 -159.2014 65.3544 -15.6203 -44.9424 17.7426 17.3152 -12.8259 1.3632 -28.2457 -20.0590 -5359.8899 -2309.8869 -1026.2765 -273.0418 335.9558 -174.1806 55.8772 584.4987 196.7138 -1581.5559 -1007.7446 -584.7738 5.1518 194.1969 -97.8071 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:20,15,16,17,18,10,13,8,9,11,12,6,14,7,19,5,4,2,3,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,13.3,15.3/rA:44OOONNCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s4;s4;s7;s1s8;s1s9;s5s10;s5;s14;s14;s15;s16;s3s17s18;s3;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s5;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.469496 0.000000 8.977342 8.968031 0.000000 2.922809 3.722941 7.634483 0.000000 4.945512 4.611516 5.680027 2.912368 0.000000 4.313498 2.363043 7.746445 1.494206 3.272191 0.000000 5.384741 1.482355 8.132243 2.572312 3.249859 1.547548 0.000000 2.484424 4.806389 7.353882 1.497168 3.697350 2.454448 3.863574 0.000000 2.482697 4.216445 9.006846 1.494567 3.939745 2.487926 3.171335 2.437049 0.000000 6.178572 2.483837 7.157810 3.383653 2.539655 2.634020 1.546444 4.582783 4.228438 0.000000 1.471235 6.155856 7.615718 2.490701 4.175687 3.818065 5.050593 1.536824 2.867429 5.636324 0.000000 1.470846 5.711305 9.193835 2.485056 4.379676 3.836604 4.546239 2.865179 1.536852 5.349743 2.402036 0.000000 5.748310 3.890690 6.652440 3.387285 1.461848 3.320224 2.607209 4.554437 4.153657 1.556682 5.223578 4.874428 0.000000 5.740993 5.426596 4.278710 3.865794 1.404568 4.101127 4.246475 4.239325 5.096335 3.341476 4.691172 5.459023 2.520664 0.000000 7.146842 5.823070 3.783163 5.067522 2.495013 4.992646 4.852040 5.513921 6.312235 3.612273 6.087601 6.800709 3.000829 1.423921 0.000000 5.425652 6.345534 3.696983 4.134668 2.442861 4.631414 5.183411 3.999801 5.397141 4.558420 4.179756 5.507290 3.808218 1.432015 2.438835 0.000000 8.079029 6.983324 2.510355 6.183911 3.781230 6.112558 6.122330 6.377711 7.506522 4.923724 6.882346 7.917520 4.415922 2.475585 1.415951 2.817208 0.000000 6.592145 7.410031 2.395323 5.430459 3.737461 5.805406 6.374041 5.109643 6.740416 5.643095 5.256968 6.825575 4.990727 2.473327 2.818866 1.402454 2.441985 0.000000 7.846554 7.704235 1.414124 6.343201 4.271311 6.467895 6.791003 6.213218 7.697851 5.807032 6.537540 7.935903 5.247636 2.868052 2.453045 2.447010 1.412975 1.417726 0.000000 10.273308 9.573331 1.459876 8.703754 6.554292 8.652573 8.850438 8.560657 10.090063 7.723447 8.933251 10.381057 7.304140 5.167063 4.306652 4.893453 2.891308 3.723951 2.447883 0.000000 4.525296 2.342718 8.665113 2.158431 4.381083 1.114638 2.148916 2.816573 2.692913 3.506474 4.216373 4.135923 4.358537 5.189198 6.055246 5.627142 7.126443 6.749936 7.437765 9.575154 0.000000 4.828910 2.751819 6.909085 2.115586 3.223282 1.105366 2.167130 2.561909 3.415002 2.743208 4.013175 4.593849 3.486520 3.675949 4.448932 4.103890 5.408957 5.113020 5.700475 7.792601 1.788406 0.000000 5.194625 2.122924 8.887388 2.733446 3.563635 2.194779 1.113323 4.186187 2.798117 2.169630 5.151687 4.116593 2.782787 4.782145 5.480794 5.731130 6.828964 7.017794 7.506669 9.636517 2.628183 3.081939 0.000000 2.769182 4.891876 8.183945 2.161698 4.710146 2.724363 4.233312 1.116159 2.730980 5.203714 2.176578 3.297831 5.419498 5.251752 6.455979 5.010277 7.286323 6.026267 7.105343 9.378554 2.626744 2.878721 4.558282 0.000000 3.433858 4.932880 6.390001 2.128003 3.495211 2.670280 4.048427 1.106256 3.395593 4.490345 2.174642 3.856129 4.500085 3.680189 4.862267 3.288146 5.564968 4.242990 5.311126 7.592181 3.184161 2.299740 4.607972 1.798843 0.000000 2.759918 4.290077 9.756182 2.157174 4.911115 2.756234 3.585842 2.723333 1.116895 4.883286 3.288183 2.178730 5.074157 5.994043 7.179300 6.227963 8.333797 7.514004 8.486951 10.849928 2.487970 3.688987 3.268179 2.540277 3.736954 0.000000 3.427538 3.897447 9.386096 2.137130 3.947330 2.737387 2.834237 3.402735 1.104834 3.859515 3.863216 2.167557 3.787770 5.256191 6.346553 5.813119 7.646335 7.195694 8.021302 10.369828 3.000338 3.774752 2.114829 3.746644 4.239630 1.796315 0.000000 7.121847 2.639888 7.865210 4.370346 3.450721 3.543096 2.160427 5.641418 5.017635 1.113080 6.684583 6.168399 2.174033 4.212370 4.218997 5.523987 5.499885 6.544393 6.545994 8.271963 4.251890 3.723619 2.517730 6.205914 5.590637 5.622636 4.458522 0.000000 6.580723 2.769814 6.425887 3.736529 2.742548 2.838973 2.183997 4.657918 4.846398 1.106803 5.817581 5.961223 2.195770 3.077804 3.120046 4.222284 4.266007 5.116292 5.146044 6.932909 3.695201 2.500538 3.089606 5.253990 4.312350 5.431262 4.678388 1.787180 0.000000 2.120352 6.427065 6.928434 2.773623 3.579380 4.139457 5.168116 2.183629 3.292418 5.462699 1.112449 2.682245 4.774586 4.006243 5.423765 3.431816 6.192072 4.538381 5.832110 8.247042 4.774495 4.260247 5.259490 3.101146 2.491966 3.989304 4.098938 6.505113 5.647953 0.000000 2.062487 6.984978 7.757058 3.452492 5.073517 4.633797 5.981134 2.187851 3.847515 6.571347 1.102162 3.330590 6.209233 5.377589 6.738690 4.621730 7.364105 5.480776 6.827846 9.135180 4.914084 4.678266 6.162310 2.482225 2.555746 4.069608 4.892198 7.645091 6.636075 1.806419 0.000000 2.061260 6.309382 10.274779 3.447846 5.359975 4.663223 5.246078 3.848413 2.187687 6.149734 3.330199 1.102275 5.703348 6.500687 7.819507 6.585348 8.969643 7.903935 9.014307 11.459117 4.799768 5.520296 4.645458 4.085526 4.889326 2.490387 2.538444 6.864472 6.852988 3.667435 4.111784 0.000000 2.123042 5.976698 8.676416 2.757970 3.812519 4.145963 4.647595 3.280490 2.180163 5.144415 2.680764 1.111969 4.365518 4.899817 6.228076 4.998604 7.350766 6.331500 7.402970 9.835865 4.691235 4.817112 4.202458 3.988708 4.076856 3.100881 2.489459 5.943375 5.788484 2.478534 3.669431 1.808211 0.000000 5.452562 4.098428 7.591499 3.387388 2.091776 3.548678 2.752387 4.708052 3.745592 2.182386 5.210692 4.364830 1.109093 3.377350 4.008537 4.523380 5.415922 5.798060 6.181532 8.292925 4.483089 4.017107 2.466320 5.539838 4.902668 4.713476 3.167613 2.576607 3.096483 4.789328 6.271683 5.047233 3.806950 0.000000 6.736665 4.640621 6.470284 4.474684 2.106683 4.361180 3.526865 5.573737 5.231067 2.189671 6.173261 5.861036 1.104840 2.720760 2.718787 4.118630 4.082942 5.116814 5.113470 6.942184 5.390807 4.409768 3.699575 6.471352 5.418408 6.167706 4.808696 2.395118 2.619325 5.609582 7.129471 6.663530 5.241902 1.768208 0.000000 7.294689 0.990920 9.256178 4.526572 4.959469 3.238928 2.030900 5.692533 4.973742 2.535114 6.996306 6.430341 3.994323 5.754255 5.953814 6.821507 7.123831 7.850043 7.995449 9.732868 3.325971 3.561438 2.487781 5.850772 5.777886 5.125571 4.493603 2.258745 2.868810 7.175340 7.865522 6.993576 6.594218 4.197937 4.550491 0.000000 3.936894 4.443288 6.195380 1.972970 1.039410 2.677714 3.038458 2.734285 3.022757 2.854171 3.197709 3.435546 2.087016 2.099437 3.379131 2.642759 4.559415 4.031855 4.825691 7.206248 3.730870 2.785992 3.280219 3.763690 2.718797 3.986474 3.223190 3.869181 3.136308 2.722029 4.148083 4.462062 2.995804 2.377619 2.985205 4.969149 0.000000 7.664122 5.496871 4.665459 5.362755 2.769235 5.100700 4.626046 6.050890 6.506494 3.189798 6.732032 7.129970 2.699657 2.192309 1.094893 3.443466 2.161184 3.913359 3.431500 4.940108 6.142882 4.664173 5.209876 6.951370 5.504428 7.369883 6.362967 3.535339 2.775839 6.117484 7.481537 8.088440 6.556308 3.712982 2.124738 5.452181 3.746572 0.000000 4.457575 6.449155 4.557863 3.650718 2.658818 4.449260 5.222677 3.294303 4.795733 4.890200 3.195617 4.703081 4.115749 2.187339 3.435701 1.097263 3.914115 2.162993 3.436395 5.852349 5.368869 4.068311 5.656778 4.327705 2.724156 5.601527 5.352828 5.926152 4.709799 2.398840 3.597807 5.772067 4.242874 4.623521 4.628683 7.037914 2.444777 4.358615 0.000000 9.130662 7.489181 2.801353 7.112585 4.657780 6.903108 6.756980 7.379669 8.426568 5.445987 7.950258 8.909091 5.053345 3.454356 2.166602 3.911873 1.094870 3.443705 2.188461 2.591080 7.893229 6.182977 7.483632 8.255522 6.560000 9.243264 8.490589 5.845579 4.738340 7.273204 8.442169 9.947029 8.333155 6.069369 4.544148 7.508286 5.505761 2.460318 5.008793 0.000000 6.709151 8.217113 2.571010 5.952612 4.620002 6.447279 7.190786 5.376399 7.218930 6.598076 5.333649 7.157853 5.954676 3.468749 3.913530 2.178643 3.426737 1.094770 2.166951 4.026006 7.314740 5.747702 7.821540 6.223174 4.499341 7.931663 7.794356 7.545531 6.076869 4.648842 5.342740 8.218085 6.713938 6.695931 6.149841 8.731075 4.747143 5.007879 2.503802 4.341837 0.000000 10.441566 9.086439 2.133287 8.620410 6.568400 8.380303 8.513977 8.538872 10.046276 7.381964 9.095978 10.497771 7.175561 5.223514 4.231158 5.132243 2.877826 4.099491 2.775371 1.108892 9.252377 7.468785 9.372173 9.289472 7.545632 10.748747 10.293230 7.865921 6.498753 8.502022 9.335605 11.583372 10.023916 8.224866 6.819285 9.198961 7.234639 4.726553 6.137803 2.376981 4.532447 0.000000 10.530539 9.773522 2.132455 8.946510 6.535974 8.937052 8.983157 8.948758 10.268028 7.740483 9.264374 10.518914 7.182392 5.203701 4.221149 5.109861 2.870968 4.082159 2.765145 1.108826 9.920897 8.163923 9.688958 9.839889 8.052934 11.103284 10.452145 8.199547 7.045275 8.491504 9.559119 11.569245 9.878812 8.123939 6.675788 9.855709 7.292458 4.724389 6.103887 2.384747 4.512227 1.807716 0.000000 11.021475 10.567374 2.047880 9.599162 7.553289 9.582410 9.862579 9.339638 10.993681 8.780761 9.649056 11.229279 8.365633 6.153797 5.376987 5.725513 3.966735 4.443060 3.332466 1.100494 10.474040 8.691074 10.663491 10.123238 8.342287 11.728898 11.330331 9.351218 7.970663 8.973630 9.750794 12.310286 10.698081 9.344731 8.027198 10.755504 8.152295 6.038472 6.605308 3.684429 4.506817 1.804789 1.805171 0.000000 0.4819679 0.1726532 0.1406762 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 240 241 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12400 LenP2D= 39113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.44D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 241 241 241 242 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -919.587277896627 -919.685243368831 -0.097965472203 -919.883956736124 -0.198713367294 -919.892664461638 -0.008707725513 -919.899090267714 -0.006425806076 -919.899587386301 -0.000497118587 -919.899644598186 -0.000057211886 -919.899651019238 -0.000006421052 -919.899798097611 -0.000147078372 -919.899800453027 -0.000002355416 -919.899800189222 0.000000263805 -919.899800549216 -0.000000359994 -919.899800556957 -0.000000007741 -919.899800557431 -0.000000000473 -919.899800557535 -0.000000000104 -919.899800557555 -0.000000000020 -919.899800558 16 9.160052176333e+02 -5.423135160348e+03 1.948711702312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00024927e-01 1.32137451e+00 9.29133224e-03 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011746699 -0.015254253 0.000999920 0.018363933 0.009089780 0.014689988 -0.004832136 -0.009386912 0.006016869 0.008295910 -0.002087097 0.013708484 -0.001339986 0.008253881 0.010199760 -0.004396416 -0.004368614 -0.007744472 0.005975770 0.003715305 0.008899467 -0.011784415 -0.000712524 -0.002864618 -0.007501301 0.003864179 -0.008686525 -0.008197501 -0.002327550 0.001142625 -0.000781552 -0.005736884 0.008596195 0.010903036 0.000579637 -0.003505650 -0.008299553 -0.001911516 -0.012094813 0.013865055 0.002049518 -0.017598008 0.002350615 0.007123371 -0.002542004 0.005764452 -0.000800709 -0.003883464 -0.004316454 0.001369660 0.002170659 0.000066062 0.001995914 0.000064674 0.004030956 -0.012468309 0.002192001 0.002026040 -0.013694494 0.003845405 0.000323891 -0.003093061 -0.004430678 -0.000193995 -0.001818347 -0.005108098 -0.004536336 -0.006344138 0.000861674 0.003924267 0.000567486 -0.000590172 0.002932189 -0.000617073 -0.002971950 -0.000150861 -0.001056696 0.003897895 -0.000419823 -0.002230854 0.001182345 0.001283409 0.001946811 -0.003505443 0.000286183 -0.000872233 -0.002107649 0.003548920 -0.000286962 0.002968402 -0.006579406 0.002920229 0.003047665 -0.000705706 0.006320853 -0.004241276 -0.002524301 0.004726003 -0.004186869 -0.000762077 0.001403666 0.004067634 0.005579902 -0.004412263 -0.001575814 -0.004716919 0.011971765 -0.007746337 -0.000339865 -0.000929641 0.000633609 -0.001452987 0.003129370 -0.000232016 -0.005064663 0.002669493 -0.001516676 -0.004982615 0.003068368 0.002241474 -0.000783177 -0.003455336 0.001826825 -0.002148411 0.008474290 0.005210251 -0.007342111 0.004999640 -0.004325317 -0.007114721 0.003626246 0.002994030 0.018363933 0.005989662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -919.920741889528 -919.920893360249 -0.000151470721 -919.920890163878 0.000003196371 -919.920895748276 -0.000005584398 -919.920944768448 -0.000049020172 -919.920947621449 -0.000002853001 -919.920946060081 0.000001561368 -919.920948083933 -0.000002023852 -919.920948132346 -0.000000048414 -919.920948132559 -0.000000000212 -919.920948132570 -0.000000000011 -919.920948132566 0.000000000004 -919.920948133 12 9.153786109983e+02 -5.366525091333e+03 1.920691003054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 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. Fock matrices will be formed incrementally for 20 cycles. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.773697 -18.766638 -18.764934 -14.017094 -13.981950 -9.961132 -9.948475 -9.948403 -9.939669 -9.938584 -9.933759 -9.933071 -9.930176 -9.928748 -9.928591 -9.904235 -9.893137 -9.889913 -9.889562 -9.888434 -0.947673 -0.941270 -0.932202 -0.854346 -0.834388 -0.752522 -0.714293 -0.708783 -0.676951 -0.666490 -0.654359 -0.622747 -0.607527 -0.596964 -0.574460 -0.540660 -0.533193 -0.519661 -0.508387 -0.479591 -0.470530 -0.454070 -0.436478 -0.433438 -0.431295 -0.428265 -0.423720 -0.408977 -0.398058 -0.395870 -0.393074 -0.389663 -0.376484 -0.369601 -0.363344 -0.361657 -0.354170 -0.346137 -0.340920 -0.338182 -0.328497 -0.324552 -0.318448 -0.314856 -0.306130 -0.297586 -0.284021 -0.274239 -0.265166 -0.264182 -0.226447 -0.215451 -0.212337 -0.208598 -0.195174 -0.140647 -0.025332 0.004217 0.028852 0.045788 0.054791 0.065385 0.068589 0.074979 0.087083 0.088116 0.099771 0.103953 0.105627 0.110817 0.113718 0.120150 0.126624 0.129762 0.134873 0.138850 0.143816 0.148834 0.157549 0.160907 0.165409 0.167808 0.173228 0.173979 0.177893 0.178583 0.181079 0.184310 0.193327 0.194613 0.205511 0.210469 0.215333 0.220112 0.223165 0.237428 0.242423 0.245818 0.250140 0.259048 0.271358 0.285019 0.285814 0.292544 0.297809 0.305579 0.308708 0.312964 0.319710 0.323136 0.327069 0.331672 0.333950 0.337777 0.355347 0.359483 0.366577 0.370339 0.381293 0.384860 0.387379 0.395389 0.397774 0.405756 0.406109 0.416440 0.425251 0.428231 0.434816 0.443963 0.448762 0.450495 0.451420 0.456181 0.477515 0.485721 0.495119 0.510022 0.513380 0.530542 0.535994 0.555509 0.591434 0.602088 0.622463 0.631764 0.645761 0.656715 0.665679 0.683903 0.705274 0.721236 0.734758 0.750129 0.786980 0.792888 0.798875 0.807032 0.828272 0.839154 0.867354 0.873872 0.884276 0.898646 0.911060 0.914620 0.934064 0.935579 0.946400 0.955725 0.981702 0.984385 1.000667 1.006466 1.021520 1.028365 1.044774 1.047969 1.054727 1.056224 1.057703 1.086947 1.102400 1.105121 1.116189 1.126516 1.133766 1.150322 1.154842 1.168206 1.183549 1.198877 1.224372 1.253672 1.264698 1.278103 1.312848 1.333008 1.363419 1.418055 1.420800 1.484433 1.506204 1.547428 1.581303 1.712401 1.719249 1.806744 22.294586 22.439952 22.493011 22.524779 22.550240 22.565004 22.574385 22.593652 22.603170 22.643114 22.646873 22.651182 22.655694 22.735597 22.801309 31.524547 31.585479 41.515605 41.523184 41.576208 29.116759 29.118175 29.118322 22.049879 22.045720 15.960340 15.958304 15.958297 15.957174 15.958463 15.957251 15.957180 15.958938 15.957254 15.957117 15.956718 15.954985 15.954640 15.954948 15.955034 2.534444 2.384629 2.504321 1.825019 1.803666 1.559186 1.594058 1.509750 1.597757 1.584833 1.664330 1.689001 1.667092 1.541058 1.516312 1.486872 1.506317 1.390950 1.424308 1.206514 1.186662 1.556079 1.381891 1.375703 1.446513 1.189376 1.217004 1.233236 1.140954 1.346362 1.275660 1.263666 1.327387 1.234531 1.217827 1.586966 1.292896 1.424198 1.334692 1.542329 1.200205 1.170384 1.307414 1.450988 1.370620 1.559775 1.804531 1.598917 2.038046 2.032689 2.162558 1.461194 1.950970 1.717236 1.759697 1.734233 1.352393 1.694494 1.715441 1.794483 1.706014 1.284770 1.391500 1.178842 1.318536 1.234929 1.213778 1.425472 1.339559 1.428617 1.496883 1.339983 1.515428 1.264993 1.516421 1.304379 1.392403 1.531472 1.457427 1.543446 1.542725 1.594033 1.409244 1.571697 1.419573 1.241637 1.194604 1.593190 1.523539 1.505964 1.698396 1.430098 1.687535 1.374128 1.680211 1.358932 1.120241 1.406510 1.817711 1.476059 1.576678 1.555714 1.567656 1.467951 1.631403 1.303485 1.634415 2.110423 1.662325 2.228316 1.771674 1.593352 1.937974 1.808987 1.673887 1.555981 1.764177 1.790065 2.315095 1.611789 1.647559 2.013325 2.001587 2.022617 1.720471 2.001928 1.826866 2.167485 1.853070 2.302708 2.160699 1.993526 2.288502 1.968178 1.986474 1.975022 2.016498 1.920337 2.208832 1.944715 1.830277 1.929031 2.152507 2.355602 1.860279 2.864900 2.348424 2.270921 2.272413 2.206048 2.488939 2.475989 2.518658 2.396095 2.592122 2.752606 2.532022 2.615335 2.651539 2.730567 2.871763 2.925310 2.814864 2.889240 2.850079 2.854197 2.937282 2.781390 2.891283 2.915477 2.795417 2.862324 2.881531 2.754943 2.693479 2.795021 2.748945 3.014996 2.791375 2.779884 2.691500 2.698179 2.693221 2.777721 2.649022 2.842314 2.672707 2.814024 2.733616 2.793148 2.754236 2.745833 2.768486 2.738843 2.727996 2.803091 2.932061 2.792587 2.869945 2.965333 3.218520 3.090098 3.009043 3.896712 3.835102 5.083339 4.914416 5.369797 57.410253 57.407490 57.412650 57.390953 57.412122 57.403532 57.400037 57.405516 57.384624 57.390234 57.390043 57.386965 57.383980 57.398234 57.382351 80.071133 80.070914 105.847881 105.846886 105.841345 9.153786109983D+02 PT7748.100S 2018-04-12T12:01:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.230827 -0.466082 -0.266983 -0.153292 -0.365410 -0.367455 -0.018069 -0.359633 -0.338309 -0.440615 -0.327037 -0.329203 -0.495021 0.419508 -0.335453 -0.341140 -0.388434 -0.389967 0.316146 -0.540453 0.235952 0.214618 0.193766 0.215799 0.235750 0.209405 0.208555 0.201299 0.238414 0.187521 0.220233 0.218749 0.193660 0.219642 0.205797 0.330533 0.303698 0.217768 0.194652 0.240199 0.255451 0.216715 0.219249 0.240304 0.00000 -9.96113 -9.94847 -9.94840 -9.93967 -9.93858 -9.93376 -9.93307 -9.93018 -9.92875 -9.92859 -9.90424 -9.89314 -9.88991 -9.88956 -9.88843 -0.94767 -0.94127 -0.93220 -0.85435 -0.83439 -0.75252 -0.71429 -0.70878 -0.67695 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5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13243 0.85934 0.95055 0.90155 1.14985 1.14209 1.10860 0.35342 0.35542 0.28722 1.13237 0.85943 0.94577 0.92586 1.26499 0.96579 1.19928 0.49757 0.21543 0.45466 1.13233 0.85937 0.94452 0.90244 1.01524 1.17396 1.23900 0.20273 0.38180 0.42189 1.15946 0.83084 0.82803 0.78518 1.10705 0.90109 0.98270 0.32033 0.09766 0.16629 1.15911 0.83114 0.81383 0.76069 0.99697 0.98393 1.13421 0.16257 0.18623 0.36418 1.17434 0.81412 0.73473 0.62949 0.95415 0.80794 0.86824 0.22549 0.02144 0.12133 1.17449 0.81403 0.74400 0.54606 0.87990 0.77926 0.86624 0.08281 0.05257 0.10819 1.17433 0.81416 0.73294 0.61359 0.95111 0.81921 0.86436 0.23214 0.02655 0.11985 1.17433 0.81418 0.73379 0.60788 0.84480 0.91390 0.87717 0.14074 0.10719 0.12113 1.17432 0.81416 0.72716 0.62341 0.86203 0.88420 0.91115 0.10307 0.15002 0.17626 1.17440 0.81413 0.74267 0.62467 0.81660 0.92566 0.84689 0.12074 0.14593 0.11877 1.17440 0.81414 0.74356 0.61827 0.97103 0.77182 0.84631 0.20744 0.05981 0.11531 1.17430 0.81428 0.72895 0.64373 0.94532 0.80155 0.89003 0.19827 0.11980 0.15125 1.17440 0.81412 0.76497 0.32345 0.85406 0.91348 0.80356 -0.03839 -0.14309 0.09801 1.17431 0.81411 0.74250 0.53444 0.88177 0.91082 0.84098 0.06380 0.16062 0.23941 1.17433 0.81410 0.74606 0.53979 0.90103 0.88926 0.83779 0.17305 0.09430 0.22290 1.17433 0.81411 0.74513 0.53435 0.90689 0.89391 0.83089 0.14790 0.08978 0.21877 1.17436 0.81410 0.74964 0.54173 0.88097 0.91837 0.82465 0.06514 0.17394 0.21090 1.17442 0.81409 0.77014 0.31372 0.81524 0.91148 0.81419 -0.03484 -0.02563 0.14166 1.17435 0.81433 0.74748 0.68300 0.78589 0.89395 0.95511 0.11379 0.17140 0.19808 0.50864 0.25914 0.51382 0.26257 0.51926 0.29639 0.51003 0.27345 0.51295 0.25373 0.50935 0.28094 0.51525 0.27768 0.51204 0.31416 0.51008 0.24552 0.51298 0.29516 0.51512 0.26045 0.51525 0.26330 0.51166 0.29340 0.51478 0.27559 0.51611 0.26817 0.48903 0.17581 0.47515 0.17490 0.51795 0.26576 0.51708 0.27355 0.51661 0.25208 0.51274 0.24444 0.51214 0.27422 0.51194 0.27284 0.51366 0.24702 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 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.240471 -0.461154 -0.273283 -0.178625 -0.392858 -0.351277 -0.047556 -0.348243 -0.335107 -0.425783 -0.330467 -0.322100 -0.467497 0.435422 -0.362755 -0.392620 -0.356053 -0.353801 0.305526 -0.537391 0.232214 0.223609 0.184353 0.216519 0.233314 0.209716 0.207065 0.173794 0.244402 0.191855 0.224434 0.221450 0.194940 0.209632 0.215723 0.335162 0.349951 0.216296 0.209362 0.231313 0.242817 0.213640 0.215217 0.239320 0.00000 9.71158643e-02 1.40481556e+00 -4.01449244e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2468 3.5707 -1.0204 3.7218 -118.6120 -119.2810 -121.7775 -4.0355 -7.3637 -8.0275 1.2781 0.6092 -1.8873 -4.0355 -7.3637 -8.0275 -179.6350 63.3501 -46.8866 -39.8893 47.1258 10.1401 -10.3834 4.4477 -21.0377 -33.9984 -6146.7971 -2098.2096 -1116.9529 -199.4892 506.8161 -129.0986 1.6195 766.1903 110.5450 -1759.1479 -1179.7049 -610.4589 -30.4176 303.8908 -103.9497 0 -919.9209481 7.037E-9 3.558E-5 0.9502731,0.4529164,-1.4031895,-3.0002659,-5.4747238,-5.9682504 C01 [X(C15H24N2O3)] 0.0971159 1.4048156 -0.4014492 @ 0.000046061 -0.000049924 0.000003578 -0.000121921 -0.000080211 -0.000029387 0.000018338 0.000016137 0.000036616 0.000084463 -0.000006309 0.000053535 -0.000045861 -0.000055032 -0.000038618 0.000016263 -0.000071555 -0.000076295 0.000095691 0.000123049 0.000117931 -0.000024681 -0.000009471 -0.000019871 -0.000043824 0.000017663 -0.000010869 -0.000062611 -0.000086058 0.000008447 -0.000064110 -0.000019649 0.000046785 -0.000010994 0.000054539 -0.000053514 0.000033546 0.000098954 0.000027693 -0.000038080 -0.000015327 0.000028785 0.000005189 0.000014838 -0.000005237 0.000010884 0.000023291 -0.000015450 0.000001157 0.000012617 0.000007095 -0.000022940 -0.000012067 0.000028490 0.000000191 -0.000031588 -0.000010793 -0.000002598 -0.000013130 -0.000012660 -0.000003633 0.000012946 -0.000007468 -0.000031030 0.000033122 -0.000005196 -0.000036110 0.000000155 -0.000057748 0.000002689 0.000004687 0.000007598 -0.000005523 0.000005758 0.000005340 -0.000010167 -0.000002256 -0.000000319 -0.000019192 0.000008478 -0.000005085 -0.000004651 0.000007408 -0.000033280 0.000054342 0.000020326 0.000020271 0.000019857 0.000006307 0.000007410 0.000009755 0.000005634 0.000008107 0.000001719 -0.000006092 0.000002482 0.000002317 -0.000006914 0.000003634 0.000006979 -0.000025756 0.000009046 -0.000013725 -0.000010633 -0.000009897 0.000063765 -0.000007422 -0.000027297 0.000067607 0.000006936 -0.000019959 0.000014551 0.000009158 -0.000017082 0.000018011 -0.000001322 -0.000003981 -0.000000496 0.000004452 0.000005334 -0.000000254 -0.000002986 0.000004070 0.000001973 0.000012780 0.000017543 -0.000006102 0.000007989 0.000000722 -0.000006846 0.000006479 0.000009496 256.1720999999999 AuxInfo=1/0/N:20,15,16,17,18,10,13,8,9,11,12,6,14,7,19,5,4,2,3,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,13.3,15.3/rA:44OOONNCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s4;s4;s7;s1s8;s1s9;s5s10;s5;s14;s14;s15;s16;s3s17s18;s3;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s5;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000290364 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H24N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:20,15,16,17,18,10,13,8,9,11,12,6,14,7,19,5,4,2,3,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,13.3,15.3/rA:44OOONNCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s4;s4;s7;s1s8;s1s9;s5s10;s5;s14;s14;s15;s16;s3s17s18;s3;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s5;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2793.inp" -scrdir="/scratch/" chk=000290364-Freq.chk nprocshared=4 mem=3GB #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 000290364 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000297 0.000073 0.075079 0.026082 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.680403e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1610.5345280173 248 576 248 76 76 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 44 44 44 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 0 256.1720999999999 AuxInfo=1/0/N:20,15,16,17,18,10,13,8,9,11,12,6,14,7,19,5,4,2,3,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,13.3,15.3/rA:44OOONNCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s4;s4;s7;s1s8;s1s9;s5s10;s5;s14;s14;s15;s16;s3s17s18;s3;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s5;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.469495 0.000000 8.977342 8.968031 0.000000 2.922809 3.722941 7.634484 0.000000 4.945511 4.611516 5.680028 2.912369 0.000000 4.313497 2.363044 7.746446 1.494206 3.272192 0.000000 5.384740 1.482355 8.132243 2.572311 3.249859 1.547548 0.000000 2.484423 4.806389 7.353883 1.497168 3.697350 2.454448 3.863575 0.000000 2.482696 4.216445 9.006846 1.494567 3.939745 2.487926 3.171334 2.437049 0.000000 6.178571 2.483836 7.157811 3.383652 2.539655 2.634020 1.546444 4.582783 4.228438 0.000000 1.471235 6.155856 7.615718 2.490701 4.175687 3.818065 5.050592 1.536823 2.867428 5.636324 0.000000 1.470846 5.711305 9.193835 2.485056 4.379677 3.836604 4.546239 2.865179 1.536852 5.349743 2.402037 0.000000 5.748309 3.890690 6.652441 3.387285 1.461848 3.320224 2.607209 4.554438 4.153657 1.556682 5.223577 4.874428 0.000000 5.740992 5.426596 4.278710 3.865795 1.404569 4.101128 4.246475 4.239326 5.096335 3.341477 4.691172 5.459024 2.520664 0.000000 7.146842 5.823070 3.783164 5.067523 2.495014 4.992647 4.852041 5.513922 6.312236 3.612274 6.087601 6.800710 3.000830 1.423921 0.000000 5.425652 6.345534 3.696984 4.134669 2.442862 4.631415 5.183411 3.999801 5.397141 4.558421 4.179755 5.507291 3.808219 1.432015 2.438835 0.000000 8.079028 6.983324 2.510355 6.183912 3.781230 6.112559 6.122331 6.377712 7.506522 4.923724 6.882346 7.917520 4.415923 2.475585 1.415950 2.817208 0.000000 6.592143 7.410030 2.395324 5.430459 3.737461 5.805406 6.374040 5.109643 6.740416 5.643095 5.256967 6.825575 4.990727 2.473326 2.818866 1.402454 2.441986 0.000000 7.846554 7.704235 1.414124 6.343201 4.271311 6.467895 6.791003 6.213218 7.697851 5.807033 6.537540 7.935903 5.247637 2.868052 2.453045 2.447010 1.412976 1.417726 0.000000 10.273307 9.573331 1.459876 8.703754 6.554292 8.652573 8.850438 8.560657 10.090062 7.723447 8.933251 10.381057 7.304140 5.167062 4.306651 4.893452 2.891308 3.723952 2.447883 0.000000 4.525295 2.342718 8.665113 2.158430 4.381082 1.114637 2.148915 2.816572 2.692912 3.506473 4.216372 4.135923 4.358536 5.189197 6.055246 5.627141 7.126443 6.749935 7.437764 9.575153 0.000000 4.828910 2.751819 6.909086 2.115587 3.223283 1.105367 2.167130 2.561910 3.415002 2.743208 4.013174 4.593850 3.486520 3.675950 4.448933 4.103891 5.408958 5.113020 5.700475 7.792601 1.788406 0.000000 5.194624 2.122924 8.887389 2.733445 3.563635 2.194778 1.113323 4.186186 2.798117 2.169630 5.151687 4.116593 2.782787 4.782145 5.480795 5.731130 6.828964 7.017793 7.506669 9.636517 2.628182 3.081939 0.000000 2.769181 4.891876 8.183946 2.161698 4.710147 2.724362 4.233311 1.116159 2.730980 5.203714 2.176578 3.297831 5.419498 5.251752 6.455980 5.010277 7.286324 6.026266 7.105343 9.378554 2.626744 2.878721 4.558281 0.000000 3.433858 4.932881 6.390001 2.128004 3.495212 2.670280 4.048427 1.106257 3.395593 4.490346 2.174641 3.856129 4.500085 3.680190 4.862268 3.288146 5.564968 4.242990 5.311126 7.592181 3.184161 2.299741 4.607972 1.798843 0.000000 2.759918 4.290077 9.756183 2.157174 4.911115 2.756234 3.585842 2.723334 1.116895 4.883286 3.288183 2.178730 5.074157 5.994044 7.179301 6.227963 8.333798 7.514004 8.486951 10.849928 2.487970 3.688987 3.268178 2.540277 3.736955 0.000000 3.427538 3.897447 9.386097 2.137130 3.947331 2.737386 2.834237 3.402735 1.104835 3.859514 3.863217 2.167557 3.787770 5.256192 6.346554 5.813120 7.646336 7.195694 8.021303 10.369828 3.000338 3.774752 2.114828 3.746645 4.239631 1.796314 0.000000 7.121846 2.639888 7.865210 4.370345 3.450720 3.543097 2.160427 5.641418 5.017634 1.113080 6.684583 6.168398 2.174033 4.212370 4.218997 5.523987 5.499885 6.544393 6.545994 8.271962 4.251890 3.723619 2.517730 6.205913 5.590637 5.622635 4.458521 0.000000 6.580722 2.769814 6.425888 3.736529 2.742548 2.838973 2.183997 4.657918 4.846398 1.106803 5.817580 5.961222 2.195770 3.077804 3.120046 4.222284 4.266008 5.116292 5.146044 6.932909 3.695200 2.500538 3.089606 5.253989 4.312350 5.431262 4.678388 1.787180 0.000000 2.120351 6.427065 6.928435 2.773624 3.579381 4.139457 5.168116 2.183629 3.292418 5.462699 1.112449 2.682246 4.774585 4.006243 5.423765 3.431816 6.192072 4.538380 5.832110 8.247042 4.774494 4.260248 5.259489 3.101147 2.491966 3.989304 4.098939 6.505112 5.647952 0.000000 2.062487 6.984978 7.757058 3.452492 5.073517 4.633797 5.981134 2.187850 3.847515 6.571347 1.102162 3.330591 6.209233 5.377589 6.738690 4.621730 7.364104 5.480775 6.827846 9.135179 4.914083 4.678266 6.162309 2.482225 2.555746 4.069609 4.892198 7.645090 6.636074 1.806419 0.000000 2.061260 6.309382 10.274779 3.447846 5.359975 4.663223 5.246077 3.848412 2.187687 6.149734 3.330200 1.102275 5.703347 6.500687 7.819507 6.585348 8.969643 7.903934 9.014307 11.459117 4.799767 5.520296 4.645457 4.085526 4.889326 2.490387 2.538444 6.864471 6.852987 3.667435 4.111784 0.000000 2.123041 5.976698 8.676417 2.757969 3.812520 4.145962 4.647594 3.280490 2.180163 5.144414 2.680764 1.111969 4.365517 4.899817 6.228077 4.998605 7.350767 6.331499 7.402971 9.835865 4.691234 4.817112 4.202458 3.988708 4.076856 3.100880 2.489459 5.943375 5.788483 2.478534 3.669431 1.808211 0.000000 5.452562 4.098428 7.591500 3.387388 2.091776 3.548678 2.752387 4.708053 3.745592 2.182385 5.210692 4.364830 1.109092 3.377351 4.008538 4.523381 5.415922 5.798061 6.181533 8.292924 4.483089 4.017107 2.466320 5.539838 4.902669 4.713476 3.167613 2.576606 3.096483 4.789329 6.271684 5.047233 3.806950 0.000000 6.736664 4.640621 6.470284 4.474684 2.106682 4.361181 3.526866 5.573737 5.231068 2.189671 6.173261 5.861036 1.104840 2.720760 2.718787 4.118630 4.082942 5.116814 5.113470 6.942184 5.390806 4.409768 3.699575 6.471352 5.418409 6.167706 4.808697 2.395118 2.619325 5.609582 7.129470 6.663530 5.241902 1.768208 0.000000 7.294689 0.990920 9.256178 4.526572 4.959469 3.238928 2.030901 5.692534 4.973743 2.535113 6.996306 6.430341 3.994323 5.754256 5.953814 6.821507 7.123831 7.850043 7.995449 9.732867 3.325971 3.561438 2.487782 5.850773 5.777886 5.125572 4.493603 2.258745 2.868809 7.175340 7.865522 6.993576 6.594218 4.197937 4.550491 0.000000 3.936893 4.443288 6.195381 1.972971 1.039411 2.677714 3.038458 2.734286 3.022757 2.854170 3.197709 3.435546 2.087015 2.099438 3.379132 2.642759 4.559415 4.031855 4.825691 7.206248 3.730869 2.785993 3.280218 3.763690 2.718798 3.986475 3.223190 3.869181 3.136308 2.722029 4.148083 4.462062 2.995804 2.377619 2.985205 4.969149 0.000000 7.664121 5.496871 4.665460 5.362755 2.769235 5.100701 4.626046 6.050891 6.506494 3.189799 6.732032 7.129971 2.699658 2.192309 1.094893 3.443466 2.161184 3.913359 3.431501 4.940108 6.142882 4.664174 5.209876 6.951370 5.504428 7.369883 6.362967 3.535338 2.775839 6.117484 7.481537 8.088439 6.556308 3.712982 2.124738 5.452180 3.746572 0.000000 4.457574 6.449156 4.557863 3.650719 2.658819 4.449260 5.222678 3.294304 4.795733 4.890200 3.195617 4.703082 4.115750 2.187339 3.435702 1.097263 3.914116 2.162993 3.436395 5.852349 5.368869 4.068312 5.656778 4.327706 2.724156 5.601528 5.352829 5.926152 4.709800 2.398840 3.597807 5.772067 4.242875 4.623522 4.628683 7.037915 2.444777 4.358616 0.000000 9.130661 7.489180 2.801354 7.112585 4.657779 6.903108 6.756979 7.379670 8.426567 5.445987 7.950257 8.909090 5.053344 3.454356 2.166601 3.911873 1.094870 3.443706 2.188462 2.591080 7.893228 6.182976 7.483632 8.255521 6.560000 9.243264 8.490589 5.845578 4.738340 7.273203 8.442169 9.947029 8.333155 6.069369 4.544147 7.508285 5.505760 2.460318 5.008793 0.000000 6.709150 8.217113 2.571011 5.952612 4.620002 6.447279 7.190786 5.376400 7.218929 6.598076 5.333649 7.157853 5.954676 3.468748 3.913530 2.178642 3.426737 1.094769 2.166950 4.026006 7.314739 5.747702 7.821540 6.223174 4.499341 7.931664 7.794356 7.545530 6.076869 4.648842 5.342740 8.218085 6.713938 6.695932 6.149840 8.731075 4.747144 5.007878 2.503802 4.341837 0.000000 10.441565 9.086439 2.133287 8.620411 6.568400 8.380303 8.513977 8.538872 10.046276 7.381965 9.095978 10.497771 7.175562 5.223513 4.231158 5.132243 2.877826 4.099491 2.775371 1.108892 9.252376 7.468785 9.372174 9.289472 7.545632 10.748748 10.293230 7.865921 6.498753 8.502022 9.335605 11.583371 10.023917 8.224867 6.819285 9.198961 7.234640 4.726553 6.137803 2.376982 4.532446 0.000000 10.530538 9.773522 2.132455 8.946511 6.535974 8.937052 8.983157 8.948758 10.268027 7.740483 9.264373 10.518914 7.182392 5.203700 4.221149 5.109860 2.870968 4.082159 2.765145 1.108826 9.920897 8.163923 9.688958 9.839888 8.052933 11.103284 10.452145 8.199547 7.045275 8.491504 9.559118 11.569244 9.878812 8.123939 6.675788 9.855708 7.292458 4.724388 6.103886 2.384747 4.512227 1.807715 0.000000 11.021475 10.567375 2.047880 9.599163 7.553289 9.582411 9.862580 9.339639 10.993682 8.780762 9.649056 11.229280 8.365634 6.153796 5.376987 5.725514 3.966735 4.443061 3.332467 1.100495 10.474040 8.691074 10.663492 10.123238 8.342287 11.728899 11.330332 9.351219 7.970664 8.973631 9.750794 12.310286 10.698082 9.344731 8.027198 10.755505 8.152296 6.038472 6.605308 3.684430 4.506817 1.804789 1.805172 0.000000 C15H24N2O3 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 0 256.1720999999999 AuxInfo=1/0/N:20,15,16,17,18,10,13,8,9,11,12,6,14,7,19,5,4,2,3,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,13.3,15.3/rA:44OOONNCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s4;s4;s7;s1s8;s1s9;s5s10;s5;s14;s14;s15;s16;s3s17s18;s3;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s5;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4819679 0.1726531 0.1406762 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= 14196 NPrTT= 71368 LenC2= 12400 LenP2D= 39113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.44D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 241 242 242 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -919.620767218635 -919.712959107767 -0.092191889132 -919.903392639977 -0.190433532211 -919.912832953976 -0.009440313999 -919.920283073841 -0.007450119865 -919.920861203999 -0.000578130158 -919.920926499406 -0.000065295407 -919.920934130309 -0.000007630903 -919.920981583563 -0.000047453254 -919.920985206691 -0.000003623128 -919.920984646895 0.000000559797 -919.920985376529 -0.000000729634 -919.920985391583 -0.000000015054 -919.920985392146 -0.000000000563 -919.920985392180 -0.000000000034 -919.920985392201 -0.000000000021 -919.920985392 16 9.153783707114e+02 -5.366524552594e+03 1.920690668473e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206542 IEndB= 206542 NGot= 402653184 MDV= 402525035 LenX= 402525035 LenY= 402463090 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652492 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 3.85D+02 1.37D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.12D+02 2.44D+00. 132 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 4.49D-01 5.98D-02. 132 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 2.75D-04 1.77D-03. 67 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 2.21D-08 9.34D-06. 3 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.37D-12 1.01D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 7.65D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.09D-14 Solved reduced A of dimension 600 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.481 -7.721 189.058 -16.707 12.364 134.992 399.415 -11.033 336.895 -44.903 39.128 233.666 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5637.700S 2018-04-12T12:25:22.000+02:00 -18.77370 -18.76663 -18.76494 -14.01709 -13.98195 -9.96114 -9.94847 -9.94840 -9.93967 -9.93859 -9.93375 -9.93306 -9.93018 -9.92876 -9.92859 -9.90424 -9.89315 -9.88993 -9.88958 -9.88845 -0.94768 -0.94126 -0.93221 -0.85434 -0.83439 -0.75253 -0.71430 -0.70878 -0.67695 -0.66650 -0.65436 -0.62275 -0.60753 -0.59696 -0.57446 -0.54067 -0.53320 -0.51966 -0.50839 -0.47959 -0.47054 -0.45407 -0.43649 -0.43344 -0.43129 -0.42826 -0.42372 -0.40898 -0.39806 -0.39587 -0.39308 -0.38967 -0.37649 -0.36960 -0.36335 -0.36166 -0.35417 -0.34614 -0.34092 -0.33819 -0.32850 -0.32455 -0.31845 -0.31486 -0.30613 -0.29759 -0.28403 -0.27424 -0.26516 -0.26418 -0.22645 -0.21546 -0.21233 -0.20860 -0.19517 -0.14065 -0.02533 0.00420 0.02884 0.04579 0.05479 0.06537 0.06859 0.07499 0.08708 0.08811 0.09977 0.10395 0.10562 0.11081 0.11372 0.12015 0.12662 0.12976 0.13487 0.13885 0.14382 0.14883 0.15755 0.16091 0.16540 0.16780 0.17322 0.17397 0.17789 0.17858 0.18108 0.18431 0.19332 0.19461 0.20551 0.21046 0.21533 0.22009 0.22316 0.23742 0.24244 0.24580 0.25014 0.25905 0.27135 0.28501 0.28582 0.29254 0.29777 0.30557 0.30867 0.31296 0.31970 0.32312 0.32706 0.33166 0.33395 0.33778 0.35531 0.35949 0.36656 0.37033 0.38130 0.38487 0.38739 0.39539 0.39777 0.40575 0.40613 0.41640 0.42524 0.42820 0.43481 0.44397 0.44876 0.45049 0.45141 0.45618 0.47753 0.48572 0.49510 0.51002 0.51339 0.53053 0.53600 0.55552 0.59144 0.60208 0.62246 0.63176 0.64579 0.65671 0.66569 0.68388 0.70529 0.72124 0.73475 0.75013 0.78698 0.79289 0.79888 0.80704 0.82828 0.83914 0.86736 0.87386 0.88428 0.89865 0.91105 0.91462 0.93405 0.93558 0.94640 0.95572 0.98169 0.98438 1.00066 1.00647 1.02152 1.02837 1.04477 1.04795 1.05472 1.05622 1.05770 1.08694 1.10240 1.10512 1.11619 1.12652 1.13376 1.15029 1.15484 1.16819 1.18354 1.19886 1.22436 1.25367 1.26468 1.27810 1.31283 1.33300 1.36339 1.41806 1.42079 1.48444 1.50623 1.54743 1.58131 1.71241 1.71926 1.80677 22.29458 22.43995 22.49301 22.52478 22.55025 22.56500 22.57438 22.59364 22.60317 22.64312 22.64686 22.65118 22.65569 22.73558 22.80130 31.52456 31.58548 41.51560 41.52319 41.57620 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 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.240437 -0.461138 -0.273301 -0.178472 -0.392817 -0.351725 -0.047507 -0.348322 -0.334962 -0.425835 -0.330423 -0.322278 -0.467378 0.435387 -0.362782 -0.392691 -0.356063 -0.353757 0.305551 -0.537341 0.232301 0.223712 0.184393 0.216566 0.233300 0.209696 0.207027 0.173822 0.244421 0.191839 0.224422 0.221478 0.194979 0.209583 0.215714 0.335165 0.349934 0.216294 0.209381 0.231318 0.242812 0.213621 0.215208 0.239306 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N C C C C C C C C C C C C C C C -0.240437 -0.125972 -0.273301 -0.178472 -0.042884 0.104287 0.136886 0.101543 0.081761 -0.007592 0.085837 0.094179 -0.042080 0.435387 -0.146489 -0.183310 -0.124745 -0.110945 0.305551 0.130795 0.00000 -3.39926323e-01 1.38965140e+00 3.12776119e-01 2.50481198e+02 -7.72066025e+00 1.89057639e+02 -1.67065579e+01 1.23635958e+01 1.34992167e+02 -9.1809 -4.3315 -0.0007 0.0003 0.0003 3.3398 19.3318 27.7285 42.6145 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7358 27.4876 42.5448 50.1838 67.2475 78.8862 112.9275 119.8446 142.4784 154.6831 191.5597 227.8605 239.8855 248.8003 263.3478 302.0742 304.0945 316.1392 328.0486 359.6430 366.7085 393.1326 413.1278 413.8901 439.7241 467.8885 471.3427 497.0949 510.8584 512.0798 535.4344 615.4500 631.2609 678.6238 711.9936 761.0756 772.8831 788.3089 798.8955 809.3453 812.5002 836.5445 851.2485 879.4420 900.1582 901.0193 928.2601 937.9655 968.8371 986.3975 996.3180 999.9854 1013.0649 1026.4613 1053.7727 1062.2151 1078.0797 1088.2653 1094.8367 1113.2280 1114.7053 1121.1439 1129.2603 1137.4976 1157.3259 1178.6176 1187.6874 1193.7328 1216.3211 1220.3189 1240.5905 1252.9022 1266.2455 1282.0147 1290.2938 1295.5297 1297.1450 1315.7114 1324.5892 1335.2267 1341.2843 1349.3850 1362.9311 1369.1586 1376.0799 1377.9566 1403.8072 1430.3524 1436.5914 1446.1295 1448.8204 1453.2725 1454.6865 1460.3087 1463.3678 1471.7220 1475.6017 1478.4907 1507.6712 1542.1469 1591.6648 1638.8190 2896.0699 2901.9872 2921.1282 2932.2769 2943.9661 2944.0573 2945.6514 2951.4394 2976.9265 3027.2180 3032.9282 3037.5368 3044.1667 3045.2908 3048.3569 3083.1305 3086.1173 3115.1258 3118.1021 3134.4094 3156.2195 3160.4365 3221.1860 3560.5721 3.7110 4.8305 5.1059 3.3361 4.3057 3.6381 3.5043 4.0471 3.5258 4.1319 3.5381 2.4208 1.7906 1.5057 3.0339 1.1826 2.5236 5.0894 2.1696 3.8988 3.2366 3.2450 2.5364 3.0512 2.3328 2.8015 3.0057 3.9016 3.3345 2.4549 2.9104 2.0766 6.6231 3.5184 3.4282 2.4807 2.2859 1.4740 2.5436 3.6490 1.6764 1.6109 1.8707 1.8936 1.4243 2.1863 2.2182 1.3508 2.6089 4.1628 3.8588 3.3351 2.5874 2.1826 2.2324 2.2285 1.9020 3.4684 2.3087 1.2610 2.2531 1.8999 2.1494 2.3603 1.3306 1.2570 1.1216 1.3144 1.5314 1.9329 1.2431 1.2783 1.1960 1.1991 1.2097 1.5725 1.2681 1.7984 1.4641 1.2434 1.3601 1.3700 1.3578 1.2878 3.1389 1.4433 1.5346 3.9588 1.1721 1.0814 1.0841 1.0927 1.1033 1.0958 1.0508 1.0967 1.0827 1.0911 2.4188 1.8621 2.7914 6.5820 1.0697 1.0685 1.0677 1.0820 1.0663 1.0666 1.0346 1.0672 1.0656 1.1033 1.0924 1.0940 1.0914 1.0943 1.0967 1.0947 1.0967 1.0983 1.0881 1.0863 1.0947 1.0953 1.0808 1.0659 0.0008 0.0022 0.0054 0.0050 0.0115 0.0133 0.0263 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