Gaussian 09 GINC-KIMIK2031 CBGUSER 000290095 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 278.1974999999998 0 1 AuxInfo=1/0/N:15,21,22,18,17,13,20,10,11,8,12,14,7,6,19,9,16,5,4,2,1,3/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:43OOONCCC3CC3CCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s5;s6;s5;s9s10;s7;s1s11;s4;s2s9;s13s14;s12;s3s16;s18s19;s1;s3;s6;s8;s8;s10;s10;s11;s11;s13;s15;s15;s15;s17;s18;s20;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13968.inp" -scrdir="/scratch/" chk=000290095.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290095 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 15 15 15 16 17 18 18 19 20 21 21 21 22 22 22 14 21 16 37 19 22 6 8 15 7 8 9 11 7 10 23 13 24 25 12 16 12 26 27 14 28 29 18 17 30 17 31 32 33 19 34 20 35 20 36 38 39 40 41 42 43 1.3794 1.4464 1.3769 1.01 1.3968 1.4523 1.5151 1.5105 1.491 1.5297 1.5693 1.5239 1.536 1.5064 1.55 1.1089 1.3373 1.1028 1.1094 1.4224 1.3988 1.5104 1.1131 1.1082 1.5 1.1136 1.1117 1.4023 1.4562 1.0869 1.3552 1.1019 1.1001 1.1019 1.4193 1.0838 1.3985 1.0887 1.3879 1.0874 1.0972 1.0931 1.0971 1.0932 1.0932 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 14 16 19 6 6 8 7 7 7 8 8 9 4 4 4 7 7 10 5 5 6 4 4 4 5 5 24 5 5 12 6 6 6 12 12 26 5 5 5 14 14 28 9 9 10 7 7 17 1 1 11 4 4 4 31 31 32 2 2 9 13 13 14 12 12 20 3 3 16 18 18 19 1 1 1 38 38 39 3 3 3 41 41 42 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 37 22 8 15 15 8 9 11 9 11 11 7 10 23 10 23 23 6 13 13 5 24 25 24 25 25 12 16 16 12 26 27 26 27 27 14 28 29 28 29 29 10 18 18 17 30 30 11 17 17 31 32 33 32 33 33 9 19 19 14 34 34 20 35 35 16 20 20 19 36 36 38 39 40 39 40 40 41 42 43 42 43 43 118.5065 109.212 113.9087 105.683 111.5022 111.8049 102.551 105.2559 111.1886 107.5274 112.489 116.6616 105.0428 107.4637 111.4891 107.1564 114.7692 110.5044 103.2837 124.2917 132.3905 106.9586 112.9945 106.7536 111.7352 111.3467 106.9955 117.2172 125.5141 117.2612 114.1555 108.6841 108.8168 108.9893 109.3645 106.556 111.8275 109.6144 110.1053 107.5214 112.5492 104.9319 121.7801 121.0023 117.2174 119.3919 123.1313 117.4735 121.0253 114.738 124.1057 108.8673 114.9652 108.8298 108.5199 106.9089 108.4563 121.3334 117.6846 120.9731 119.132 118.9066 121.9473 121.2843 119.7236 118.9916 114.398 124.0955 121.346 118.1296 121.1379 120.73 101.895 109.7659 110.7327 111.0546 111.1013 111.8662 110.0477 110.2985 102.2534 111.2431 110.9882 111.67 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 21 21 14 14 14 37 37 22 22 19 19 19 8 8 8 15 15 15 6 6 6 15 15 15 6 6 6 8 8 8 8 8 9 9 11 11 7 7 7 9 9 9 11 11 11 7 7 8 8 11 11 7 7 7 8 8 8 9 9 9 4 4 10 10 23 23 4 4 4 7 7 7 23 23 23 5 5 6 6 5 5 16 16 5 5 12 12 6 6 26 26 27 27 5 5 28 28 29 29 9 9 10 10 7 7 30 30 1 1 11 11 2 2 9 9 12 12 35 35 3 3 16 16 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 14 14 21 21 21 16 16 19 19 22 22 22 6 6 6 6 6 6 8 8 8 8 8 8 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 12 12 12 12 16 16 16 16 12 12 12 12 12 12 14 14 14 14 14 14 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 11 17 38 39 40 9 19 16 20 41 42 43 7 10 23 7 10 23 5 24 25 5 24 25 31 32 33 31 32 33 6 13 6 13 6 13 4 24 25 4 24 25 4 24 25 12 16 12 16 12 16 14 28 29 14 28 29 14 28 29 5 13 5 13 5 13 12 26 27 12 26 27 12 26 27 17 30 17 30 10 18 10 18 2 19 2 19 9 18 9 18 9 18 1 17 1 17 1 17 20 35 20 35 14 34 14 34 13 34 13 34 3 20 3 20 19 36 19 36 18 36 18 36 -9.7896 174.2054 -169.4704 72.7663 -51.2329 -177.2748 1.6532 117.82 -66.7428 64.6178 -58.4895 -177.3855 27.8359 -86.04 152.7288 -93.8511 152.273 31.0418 -4.3603 -127.7255 114.9293 117.1313 -6.2339 -123.5791 179.502 57.5391 -64.3123 61.4331 -60.5297 177.6188 36.8117 -145.0841 -75.5545 102.5497 157.2483 -24.6475 -20.0282 104.1125 -136.3067 90.6432 -145.2161 -25.6353 -139.5616 -15.421 104.1599 38.688 -142.3383 -70.1172 108.8565 162.4787 -18.5476 35.1531 -83.9922 161.0631 149.5295 30.3842 -84.5605 -85.539 155.3157 40.371 -40.8013 141.3195 73.2898 -104.5893 -163.6048 18.516 78.5072 -43.3714 -159.0309 -33.9427 -155.8213 88.5192 -159.6458 78.4756 -37.1839 1.0786 -178.2411 178.58 -0.7396 -0.4768 179.3674 -179.537 0.3072 -0.7589 -179.6518 178.2143 -0.6786 -2.5049 177.6453 119.2058 -60.644 -124.667 55.4832 156.0166 -28.3662 -83.6084 92.0088 31.4577 -152.9251 0.0999 -179.6333 179.951 0.2178 10.2991 -168.3608 -170.343 10.9971 -179.431 -0.8135 4.7038 -176.6787 -2.6889 -178.265 176.2432 0.6671 -0.1354 -179.5571 179.5997 0.1781 -175.3742 4.0499 -0.2404 179.1837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 258 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 77553 LenC2= 13828 LenP2D= 44500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.72D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00247 0.00379 0.00488 0.00636 0.00776 0.01017 0.01174 0.01332 0.01392 0.01513 0.01674 0.01768 0.01912 0.01966 0.01983 0.02019 0.02072 0.02091 0.02106 0.02190 0.02280 0.02317 0.02741 0.03250 0.03707 0.03987 0.04363 0.04772 0.05132 0.05546 0.05720 0.05743 0.06520 0.06777 0.06961 0.07318 0.08026 0.08449 0.09139 0.09348 0.09534 0.09873 0.10052 0.10161 0.10601 0.10644 0.10723 0.11738 0.14131 0.15588 0.15879 0.15914 0.15967 0.15991 0.16000 0.16003 0.16015 0.16021 0.16037 0.16059 0.16154 0.16404 0.16829 0.16858 0.17173 0.21588 0.22214 0.22543 0.22644 0.24145 0.24458 0.24706 0.24929 0.25073 0.26123 0.26784 0.27242 0.27774 0.28218 0.28675 0.29092 0.29227 0.30009 0.31189 0.32131 0.32270 0.32290 0.32628 0.32689 0.32795 0.32965 0.33034 0.33362 0.33477 0.33494 0.33641 0.33993 0.34060 0.34177 0.34453 0.34551 0.34757 0.34986 0.35144 0.35202 0.35531 0.35859 0.37276 0.38410 0.39869 0.40024 0.42166 0.44117 0.44878 0.46483 0.46919 0.47673 0.49985 0.50650 0.52694 0.54878 0.60305 RFO step: Lambda=-2.84201456D-08. 1 2 0.00080511 0.00000087 0.00000046 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.65859 2.77519 2.67057 1.88448 2.68114 2.76199 2.85024 2.83051 2.77901 2.89202 2.96110 2.94225 2.93215 2.85076 2.93533 2.08909 2.57452 2.10994 2.08996 2.71601 2.67282 2.89645 2.09180 2.09685 2.88007 2.10255 2.07437 2.66658 2.77233 2.07400 2.59156 2.08964 2.11648 2.08769 2.69195 2.06742 2.67101 2.07153 2.64901 2.06722 2.08034 2.09182 2.08919 2.09182 2.09157 2.07872 2.07600 1.85940 2.05118 1.88579 2.02973 1.99544 1.74755 1.85614 1.92469 1.88926 1.96533 2.05325 1.82674 1.90347 1.94351 1.84581 2.00681 1.93110 1.81238 2.13894 2.31798 1.82646 1.94128 1.93588 1.89608 1.96941 1.89448 2.06797 2.16544 2.04824 1.94640 1.90340 1.90672 1.90758 1.91618 1.88239 1.96745 1.86896 1.92471 1.86196 1.95687 1.87841 2.12697 2.09929 2.05680 2.10551 2.10789 2.06869 2.11144 2.05500 2.10987 1.91024 1.98680 1.92092 1.87829 1.87483 1.88910 2.13900 2.02645 2.11757 2.08789 2.10351 2.09178 2.12863 2.07561 2.07892 1.96317 2.20616 2.11374 2.05780 2.10342 2.12187 1.82564 1.94945 1.94485 1.90803 1.92244 1.91172 1.93550 1.93525 1.84342 1.91468 1.91753 1.91639 -0.23945 3.02675 -3.06391 1.15734 -0.98716 -3.10886 0.01302 -3.12473 0.00023 1.05992 -1.07171 3.13644 0.21655 -1.75205 2.39512 -2.05440 2.26018 0.12417 0.25407 -1.79009 2.38275 2.54391 0.49974 -1.61060 -3.04805 1.13273 -0.99143 1.01749 -1.08491 3.07411 0.75152 -2.54754 -1.21324 1.77088 2.82553 -0.47353 -0.61256 1.46243 -2.71912 1.32647 -2.88173 -0.78010 -2.65651 -0.58152 1.52011 0.52307 -2.67954 -1.34159 1.73898 2.68985 -0.51277 0.71305 -1.32935 2.91488 2.64876 0.60636 -1.43260 -1.41898 2.82180 0.78285 -0.61453 2.70823 1.39476 -1.56566 -2.75241 0.57035 1.13892 -0.96942 -3.02291 -0.81712 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0.00006 0.00004 0.00008 -0.00009 -0.00011 -0.00007 -0.00001 0.00009 0.00002 0.00012 -0.00002 0.00008 -0.00002 0.00005 0.00006 -0.00003 0.00003 0.00005 -0.00005 0.00001 0.00003 0.00002 -0.00011 0.00003 -0.00009 0.00008 -0.00005 -0.00016 -0.00008 -0.00013 -0.00015 -0.00008 -0.00012 -0.00019 -0.00012 -0.00017 0.00001 -0.00011 0.00001 -0.00011 0.00000 -0.00011 -0.00004 0.00000 -0.00001 -0.00004 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00004 -0.00005 0.00017 0.00008 -0.00006 -0.00001 0.00006 0.00011 -0.00001 0.00011 -0.00013 -0.00001 0.00007 0.00003 0.00006 0.00002 0.00005 0.00000 0.00025 0.00010 0.00021 0.00005 0.00023 0.00008 -0.00010 -0.00012 -0.00006 -0.00008 -0.00011 -0.00016 -0.00002 -0.00007 -0.00011 -0.00006 0.00003 0.00008 0.00016 0.00002 0.00004 -0.00010 0.00000 -0.00007 0.00002 -0.00005 -0.00006 0.00001 0.00010 0.00017 -0.00002 0.00005 0.00003 0.00008 -0.00006 -0.00008 0.00002 -0.00003 -0.00004 -0.00005 0.00011 0.00001 0.00004 -0.00005 -0.00011 0.00003 -0.00006 0.00003 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0.00036 -0.00069 -0.00088 0.00086 0.00085 0.00074 -0.00011 -0.00019 -0.00024 -0.00022 -0.00031 -0.00035 0.00020 0.00030 0.00024 0.00028 0.00038 0.00032 -0.00022 -0.00020 -0.00015 -0.00030 -0.00029 -0.00024 0.00017 0.00081 0.00025 0.00089 0.00009 0.00073 -0.00021 -0.00019 -0.00019 -0.00017 -0.00016 -0.00015 -0.00017 -0.00016 -0.00015 -0.00019 -0.00030 -0.00011 -0.00022 -0.00005 -0.00015 -0.00050 -0.00034 -0.00035 -0.00061 -0.00045 -0.00047 -0.00069 -0.00052 -0.00054 -0.00006 -0.00083 -0.00001 -0.00078 0.00002 -0.00075 -0.00017 -0.00011 -0.00020 -0.00018 -0.00012 -0.00021 -0.00014 -0.00008 -0.00017 -0.00046 -0.00033 0.00040 0.00054 0.00003 0.00000 0.00013 0.00011 0.00005 0.00007 -0.00005 -0.00003 0.00015 0.00018 0.00018 0.00020 0.00016 0.00018 0.00025 0.00001 0.00015 -0.00009 0.00007 -0.00017 -0.00012 -0.00013 -0.00015 -0.00015 -0.00007 0.00014 -0.00020 0.00000 0.00003 -0.00017 0.00027 0.00007 -0.00019 -0.00002 -0.00021 -0.00004 0.00006 -0.00006 0.00006 -0.00006 0.00022 0.00034 0.00002 0.00014 2.65857 2.77524 2.67060 1.88456 2.68108 2.76192 2.85026 2.83048 2.77897 2.89197 2.96121 2.94226 2.93219 2.85071 2.93522 2.08912 2.57447 2.10997 2.08993 2.71595 2.67278 2.89647 2.09178 2.09684 2.88013 2.10255 2.07435 2.66660 2.77235 2.07400 2.59152 2.08963 2.11650 2.08769 2.69196 2.06741 2.67099 2.07152 2.64898 2.06724 2.08033 2.09181 2.08917 2.09180 2.09154 2.07872 2.07594 1.85930 2.05123 1.88580 2.02974 1.99551 1.74746 1.85623 1.92471 1.88919 1.96529 2.05331 1.82670 1.90350 1.94351 1.84588 2.00673 1.93112 1.81239 2.13909 2.31792 1.82640 1.94135 1.93586 1.89600 1.96948 1.89449 2.06800 2.16535 2.04830 1.94634 1.90349 1.90675 1.90752 1.91617 1.88241 1.96757 1.86890 1.92477 1.86180 1.95687 1.87843 2.12696 2.09925 2.05685 2.10554 2.10781 2.06874 2.11135 2.05505 2.10989 1.91028 1.98680 1.92094 1.87826 1.87485 1.88905 2.13900 2.02645 2.11756 2.08785 2.10346 2.09187 2.12862 2.07565 2.07889 1.96314 2.20622 2.11370 2.05784 2.10337 2.12188 1.82564 1.94936 1.94488 1.90807 1.92248 1.91171 1.93557 1.93521 1.84344 1.91466 1.91739 1.91649 -0.24135 3.02509 -3.06222 1.15904 -0.98542 -3.10848 0.01339 -3.12542 -0.00065 1.06078 -1.07086 3.13718 0.21644 -1.75225 2.39488 -2.05463 2.25987 0.12382 0.25427 -1.78979 2.38300 2.54419 0.50012 -1.61027 -3.04827 1.13253 -0.99159 1.01718 -1.08520 3.07386 0.75169 -2.54673 -1.21300 1.77177 2.82562 -0.47280 -0.61277 1.46223 -2.71931 1.32630 -2.88189 -0.78025 -2.65668 -0.58168 1.51996 0.52288 -2.67984 -1.34170 1.73877 2.68980 -0.51292 0.71255 -1.32969 2.91453 2.64815 0.60591 -1.43306 -1.41967 2.82128 0.78231 -0.61459 2.70740 1.39475 -1.56644 -2.75240 0.56960 1.13875 -0.96953 -3.02311 -0.81730 -2.92558 1.30402 -3.00094 1.17396 -0.87962 0.01143 -3.07913 2.94482 -0.14575 0.00256 3.12661 -3.08202 0.04203 -0.01084 -3.13169 3.07026 -0.05059 0.14149 -2.98297 2.24741 -0.87705 -1.97436 1.18437 2.69273 -0.57763 -1.54401 1.46882 0.50811 -2.76225 -0.00753 -3.14116 3.11721 -0.01642 0.19945 -2.93845 -2.99205 0.15323 3.12357 -0.02168 0.10671 -3.03854 0.02839 -3.09739 -3.13267 0.02473 -0.01957 3.13646 3.11405 -0.01311 -3.11221 0.01478 0.01123 3.13823 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.004767 0.000805 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.193161e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 15 15 15 16 17 18 18 19 20 21 21 21 22 22 22 14 21 16 37 19 22 6 8 15 7 8 9 11 7 10 23 13 24 25 12 16 12 26 27 14 28 29 18 17 30 17 31 32 33 19 34 20 35 20 36 38 39 40 41 42 43 1.4069 1.4686 1.4132 0.9972 1.4188 1.4616 1.5083 1.4978 1.4706 1.5304 1.5669 1.557 1.5516 1.5086 1.5533 1.1055 1.3624 1.1165 1.106 1.4372 1.4144 1.5327 1.1069 1.1096 1.5241 1.1126 1.0977 1.4111 1.4671 1.0975 1.3714 1.1058 1.12 1.1048 1.4245 1.094 1.4134 1.0962 1.4018 1.0939 1.1009 1.1069 1.1056 1.1069 1.1068 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 14 16 19 6 6 8 7 7 7 8 8 9 4 4 4 7 7 10 5 5 6 4 4 4 5 5 24 5 5 12 6 6 6 12 12 26 5 5 5 14 14 28 9 9 10 7 7 17 1 1 11 4 4 4 31 31 32 2 2 9 13 13 14 12 12 20 3 3 16 18 18 19 1 1 1 38 38 39 3 3 3 41 41 42 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 37 22 8 15 15 8 9 11 9 11 11 7 10 23 10 23 23 6 13 13 5 24 25 24 25 25 12 16 16 12 26 27 26 27 27 14 28 29 28 29 29 10 18 18 17 30 30 11 17 17 31 32 33 32 33 33 9 19 19 14 34 34 20 35 35 16 20 20 19 36 36 38 39 40 39 40 40 41 42 43 42 43 43 118.9459 106.5355 117.5242 108.0479 116.2949 114.3304 100.127 106.3489 110.2764 108.2464 112.6049 117.6425 104.6643 109.0608 111.3547 105.7569 114.9817 110.6439 103.8415 122.552 132.8106 104.6487 111.2271 110.9179 108.6375 112.8387 108.5456 118.486 124.0709 117.3557 111.5203 109.0569 109.2471 109.2964 109.7892 107.8533 112.7267 107.0834 110.2779 106.6822 112.1202 107.6252 121.8661 120.2804 117.8461 120.6369 120.7734 118.5273 120.9765 117.7431 120.8868 109.4488 113.8351 110.0607 107.6182 107.4196 108.2372 122.5554 116.107 121.3277 119.627 120.5224 119.8502 121.9613 118.9238 119.1133 112.4811 126.4039 121.1082 117.9035 120.517 121.5742 104.6017 111.6953 111.4316 109.3219 110.1475 109.5337 110.8958 110.8816 105.6204 109.7029 109.8665 109.8011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 21 21 14 14 14 37 37 22 22 19 19 19 8 8 8 15 15 15 6 6 6 15 15 15 6 6 6 8 8 8 8 8 9 9 11 11 7 7 7 9 9 9 11 11 11 7 7 8 8 11 11 7 7 7 8 8 8 9 9 9 4 4 10 10 23 23 4 4 4 7 7 7 23 23 23 5 5 6 6 5 5 16 16 5 5 12 12 6 6 26 26 27 27 5 5 28 28 29 29 9 9 10 10 7 7 30 30 1 1 11 11 2 2 9 9 12 12 35 35 3 3 16 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 14 14 21 21 21 16 16 19 19 22 22 22 6 6 6 6 6 6 8 8 8 8 8 8 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 12 12 12 12 16 16 16 16 12 12 12 12 12 12 14 14 14 14 14 14 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 11 17 38 39 40 9 19 16 20 41 42 43 7 10 23 7 10 23 5 24 25 5 24 25 31 32 33 31 32 33 6 13 6 13 6 13 4 24 25 4 24 25 4 24 25 12 16 12 16 12 16 14 28 29 14 28 29 14 28 29 5 13 5 13 5 13 12 26 27 12 26 27 12 26 27 17 30 17 30 10 18 10 18 2 19 2 19 9 18 9 18 9 18 1 17 1 17 1 17 20 35 20 35 14 34 14 34 13 34 13 34 3 20 3 20 19 36 19 36 18 36 18 -13.7197 173.4197 -175.5488 66.3109 -56.5604 -178.1245 0.746 -179.0338 0.0131 60.7289 -61.4046 179.705 12.4073 -100.3852 137.2303 -117.7087 129.4987 7.1142 14.5572 -102.5647 136.5217 145.7552 28.6333 -92.2803 -174.6406 64.9007 -56.805 58.2978 -62.161 176.1333 43.0591 -145.9631 -69.5137 101.4641 161.8908 -27.1314 -35.0971 83.7908 -155.7944 76.0009 -165.1112 -44.6964 -152.2067 -33.3189 87.0959 29.9697 -153.5265 -76.8674 99.6364 154.1168 -29.3794 40.8549 -76.1662 167.0103 151.7627 34.7417 -82.0818 -81.3016 161.6774 44.8539 -35.2102 155.1701 79.914 -89.7056 -157.7016 32.6787 65.2555 -55.5436 -173.2003 -46.8175 -167.6166 74.7267 -171.9333 67.2676 -50.3891 0.6815 -176.4026 168.7024 -8.3817 0.1451 179.1412 -176.5945 2.4017 -0.6244 -179.4371 175.9158 -2.8969 8.0978 -170.9218 128.7568 -50.2628 -113.1314 67.849 154.2679 -33.0963 -88.4736 84.1623 29.1084 -158.2558 -0.4243 -179.9677 178.6115 -0.9319 11.4313 -168.3689 -171.4201 8.7796 178.9659 -1.2325 6.0986 -174.0998 1.6376 -177.4665 -179.4769 1.4191 -1.1245 179.7095 178.4181 -0.7479 -178.3292 0.8276 0.6422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1974999999998 AuxInfo=1/0/N:15,21,22,18,17,13,20,10,11,8,12,14,7,6,19,9,16,5,4,2,1,3/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:43OOONCCC3CC3CCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s5;s6;s5;s9s10;s7;s1s11;s4;s2s9;s13s14;s12;s3s16;s18s19;s1;s3;s6;s8;s8;s10;s10;s11;s11;s13;s15;s15;s15;s17;s18;s20;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.784852 0.000000 6.020820 2.637195 0.000000 6.030619 5.183062 6.704250 0.000000 3.774986 3.000747 4.964675 2.475256 0.000000 5.636239 5.158163 6.499585 1.515089 2.380784 0.000000 4.152771 4.293703 5.996805 2.397803 1.529688 1.506402 0.000000 5.057708 3.930093 5.763081 1.510465 1.569275 2.411271 2.417824 0.000000 4.417512 2.419797 3.671372 3.215758 1.523900 2.901612 2.426721 2.495056 0.000000 6.237522 4.979811 5.681279 2.471325 2.915742 1.549986 2.459513 3.115934 2.562707 0.000000 2.507117 2.755658 5.228894 3.737548 1.536032 3.739393 2.529397 2.581869 2.604295 4.413408 0.000000 5.608411 3.688772 4.171700 3.173809 2.515614 2.568990 2.739435 3.091724 1.422415 1.510383 3.872573 0.000000 3.653950 4.844588 6.594490 3.635888 2.536438 2.602701 1.337332 3.637153 3.360463 3.480718 2.907163 3.723215 0.000000 1.379438 3.432769 5.708307 4.695476 2.514475 4.260051 2.780324 3.844341 3.348623 4.936497 1.499961 4.459793 2.424556 0.000000 6.585031 6.346581 8.099773 1.490958 3.524912 2.484837 3.213532 2.485455 4.575285 3.758430 4.432289 4.626161 4.157264 5.295877 0.000000 4.428182 1.376881 2.367174 4.505891 2.599102 4.300256 3.692759 3.539451 1.398773 3.815607 3.061379 2.408844 4.408488 3.725183 5.844903 0.000000 2.303061 4.426400 6.386060 4.685184 2.913927 3.883272 2.412539 4.252396 3.706075 4.624286 2.523124 4.456929 1.456166 1.355222 5.202729 4.364522 0.000000 6.557156 4.160853 3.703224 4.437211 3.822793 3.852438 4.089914 4.362919 2.458530 2.486967 5.046225 1.402272 4.934612 5.553870 5.905370 2.785709 5.564961 0.000000 5.597393 2.392935 1.396847 5.473910 3.889131 5.169823 4.785002 4.701639 2.452432 4.289696 4.471163 2.781181 5.473534 4.996984 6.907264 1.419313 5.498997 2.390084 0.000000 6.569185 3.676267 2.459909 5.463129 4.382354 5.009778 4.962247 5.051560 2.861250 3.793620 5.308130 2.441098 5.710480 5.796642 6.948515 2.447515 6.030862 1.398518 1.387935 0.000000 1.446353 3.412297 5.709238 6.588729 4.271721 6.452218 5.062142 5.367978 4.774061 6.954942 2.851218 6.119152 4.850443 2.428825 7.194218 4.444395 3.632661 6.966023 5.573728 6.749309 0.000000 6.410377 3.635499 1.452318 7.799746 5.938644 7.373751 6.771511 6.939821 4.641329 6.488842 6.112676 5.015326 7.150273 6.276421 9.199880 3.413076 6.822418 4.382288 2.388466 3.084726 6.172295 0.000000 6.301718 6.219528 7.525433 2.180809 3.391156 1.108859 2.213250 3.357633 3.966237 2.199110 4.611992 3.492478 2.890504 4.938502 2.574142 5.359010 4.315533 4.651416 6.174398 5.899463 7.251969 8.325077 0.000000 5.028091 4.336763 6.446584 2.190666 2.227208 3.239866 3.059588 1.102777 3.397518 4.168273 2.615493 4.165777 4.075858 3.941810 2.525518 4.264973 4.499090 5.431730 5.522279 6.026116 5.219308 7.648323 4.028674 0.000000 5.696956 3.763920 5.277368 2.116174 2.227259 3.095009 3.292931 1.109352 2.527189 3.327981 3.218085 3.035357 4.558548 4.580398 3.217914 3.312058 5.115076 4.069349 4.291065 4.620455 5.800712 6.570722 4.088093 1.778189 0.000000 7.206675 5.608544 6.108955 2.561357 3.656729 2.178726 3.388165 3.411592 3.268825 1.113102 5.192507 2.148105 4.499655 5.897684 3.789757 4.422109 5.669397 2.774133 4.749647 4.099836 7.824898 7.013734 2.649507 4.443363 3.379701 0.000000 6.617348 5.658628 6.140348 3.405877 3.718136 2.176847 2.936842 4.139078 3.300655 1.108212 5.114582 2.149278 3.606090 5.358960 4.515278 4.449348 4.802802 2.741701 4.752339 4.078348 7.477931 6.737600 2.390394 5.156172 4.424356 1.780488 0.000000 2.954448 3.658615 6.200701 3.754749 2.178974 4.044903 2.981034 2.622829 3.504028 4.994198 1.113606 4.682631 3.342349 2.120323 4.091314 4.050867 3.033994 5.936633 5.469782 6.283785 3.202358 7.153840 4.802513 2.198425 3.379671 5.670940 5.754024 0.000000 2.708499 1.958479 4.578280 4.405287 2.183836 4.554949 3.470854 3.040984 2.747440 4.984193 1.111670 4.154641 3.922382 2.182786 5.211711 2.695219 3.402992 5.135076 4.067966 5.119918 2.483865 5.526215 5.521725 3.043209 3.331235 5.680471 5.743914 1.764625 0.000000 4.481962 5.879257 7.466668 4.164174 3.539405 2.953954 2.135131 4.478613 4.261889 3.825911 3.980170 4.353715 1.086922 3.381225 4.500175 5.352168 2.182241 5.478970 6.301694 6.372801 5.778355 7.927581 2.835037 4.922725 5.416009 4.808442 3.680547 4.323314 5.006453 0.000000 7.103950 6.631104 8.417909 2.121232 4.068603 3.433124 4.094286 2.730484 5.098636 4.543303 4.839355 5.254428 5.091021 5.889929 1.101881 6.245895 5.996222 6.478157 7.313101 7.427591 7.530714 9.620446 3.637513 2.475499 3.226006 4.416279 5.405225 4.353875 5.465395 5.526411 0.000000 6.016881 6.405853 8.392538 2.194970 3.524973 2.788531 3.058062 2.813757 4.812276 4.269013 4.121416 5.059768 3.708502 4.790214 1.100147 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-126.8533 -8.8678 -6.1504 -11.1825 9.4576 -5.3095 -4.1481 -8.8678 -6.1504 -11.1825 64.6316 -9.9879 29.6556 30.9223 -3.8577 -21.3947 -13.0087 -1.9695 15.5385 -0.3913 -3821.3796 -2960.5821 -881.3856 -49.6021 -9.0856 34.6859 -91.2254 151.5431 66.2402 -1167.7932 -806.5220 -633.6635 -15.6652 38.4381 37.1647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:15,21,22,18,17,13,20,10,11,8,12,14,7,6,19,9,16,5,4,2,1,3/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:43OOONCCC3CC3CCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s5;s6;s5;s9s10;s7;s1s11;s4;s2s9;s13s14;s12;s3s16;s18s19;s1;s3;s6;s8;s8;s10;s10;s11;s11;s13;s15;s15;s15;s17;s18;s20;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.066161 0.000000 6.087640 2.589519 0.000000 6.151309 4.958635 6.430267 0.000000 3.836959 3.048730 4.985430 2.426098 0.000000 5.733163 5.179958 6.498017 1.508280 2.392172 0.000000 4.252838 4.436842 6.102453 2.388027 1.530392 1.508558 0.000000 5.121751 3.833689 5.727139 1.497843 1.566947 2.432751 2.375021 0.000000 4.469105 2.479692 3.694479 3.028275 1.556973 2.876221 2.471375 2.531253 0.000000 6.218629 5.070419 5.759003 2.493569 2.989772 1.553312 2.441552 3.329546 2.596337 0.000000 2.551312 2.895026 5.276664 3.779824 1.551628 3.770492 2.528928 2.594599 2.659584 4.461635 0.000000 5.603834 3.757739 4.227085 3.027555 2.573795 2.551229 2.772085 3.228911 1.437249 1.532735 3.922365 0.000000 3.731333 5.068369 6.737495 3.702190 2.538085 2.631576 1.362380 3.616661 3.395880 3.372881 2.882468 3.703162 0.000000 1.406865 3.683945 5.779589 4.800133 2.560768 4.332083 2.849085 3.895407 3.389334 4.905699 1.524067 4.448901 2.454008 0.000000 7.197794 6.254060 7.811151 1.470590 3.701664 2.530357 3.481007 2.494233 4.486187 3.670011 4.830414 4.446852 4.626719 5.861259 0.000000 4.555186 1.413206 2.363873 4.253519 2.625277 4.283366 3.786621 3.498053 1.414396 3.863457 3.142537 2.436069 4.538934 3.841246 5.668188 0.000000 2.378291 4.710156 6.516563 4.772550 2.933604 3.922637 2.458733 4.266278 3.733328 4.505334 2.519798 4.404562 1.467054 1.371396 5.769010 4.505480 0.000000 6.534979 4.208963 3.762508 4.260849 3.879744 3.851279 4.152313 4.489411 2.470250 2.522098 5.096546 1.411095 4.951608 5.538332 5.613903 2.799435 5.528357 0.000000 5.679634 2.407938 1.418798 5.211486 3.930284 5.165904 4.894479 4.703034 2.474860 4.347495 4.545163 2.816822 5.608125 5.079032 6.630026 1.424520 5.617272 2.411911 0.000000 6.586740 3.710875 2.517677 5.237005 4.440097 5.014517 5.060659 5.128525 2.884321 3.845915 5.375343 2.469929 5.797105 5.824440 6.628197 2.461238 6.071352 1.413437 1.401796 0.000000 1.468567 3.605090 5.684815 6.679533 4.328494 6.539704 5.154454 5.432060 4.808375 6.966922 2.918589 6.117361 4.929523 2.477065 7.735587 4.511373 3.717443 6.930432 5.588963 6.723979 0.000000 7.405726 4.048311 1.461583 7.579400 6.328782 7.602494 7.341276 7.026134 4.929675 6.657819 6.711649 5.163632 7.961279 7.139247 8.948505 3.713249 7.784017 4.340154 2.462886 2.930971 7.006939 0.000000 6.424347 6.264608 7.570956 2.170569 3.383858 1.105498 2.215066 3.298658 3.963553 2.201299 4.618375 3.507277 2.955420 5.025810 2.582573 5.375303 4.390916 4.700416 6.218268 5.958738 7.355641 8.637950 0.000000 5.085085 4.430145 6.586297 2.168227 2.195497 3.066455 2.802294 1.116534 3.484799 4.244587 2.643802 4.278433 3.817583 3.939151 2.592412 4.366718 4.358069 5.577463 5.662700 6.191832 5.381511 7.941794 3.700633 0.000000 5.628176 3.507147 5.259078 2.156284 2.241371 3.292928 3.352799 1.105960 2.692858 3.857584 3.108771 3.451176 4.600385 4.541986 3.035763 3.285713 5.114135 4.483116 4.377951 4.902129 5.674748 6.518319 4.205827 1.804244 0.000000 7.267245 5.737251 6.187664 2.689659 3.827439 2.181943 3.401881 3.792646 3.352513 1.106932 5.360857 2.167001 4.408926 5.948130 3.612754 4.493249 5.590829 2.742844 4.791163 4.099029 7.940664 6.951663 2.576631 4.728748 4.145552 0.000000 6.359542 5.702018 6.242867 3.451316 3.663008 2.186393 2.797693 4.260693 3.270348 1.109603 4.978747 2.175337 3.303024 5.099495 4.511877 4.471185 4.443552 2.873440 4.840292 4.209743 7.268390 7.054855 2.473147 5.087143 4.883522 1.791545 0.000000 3.019059 3.784888 6.262168 3.834630 2.158649 4.019167 2.874764 2.617148 3.547230 5.018299 1.112621 4.721295 3.204459 2.129379 4.582230 4.125959 2.958952 5.984617 5.547537 6.355468 3.354399 7.710177 4.711514 2.188420 3.219508 5.847548 5.579339 0.000000 2.725673 2.100172 4.647927 4.376145 2.189318 4.571337 3.473505 3.027439 2.827544 5.068998 1.097709 4.242505 3.910289 2.188075 5.460769 2.799582 3.408750 5.227946 4.171857 5.226795 2.515868 6.107569 5.512159 3.146747 3.161139 5.895939 5.664586 1.783958 0.000000 4.585694 6.118882 7.632127 4.230575 3.539674 2.957406 2.142582 4.448473 4.287969 3.651967 3.967150 4.305750 1.097512 3.427616 4.966846 5.487394 2.212392 5.474983 6.445235 6.456001 5.884330 8.780700 2.891317 4.617314 5.476225 4.607862 3.311884 4.188784 5.005437 0.000000 7.707851 6.367342 7.913436 2.113839 4.196614 3.465249 4.316668 2.735989 4.906604 4.440819 5.228476 4.986576 5.524860 6.440351 1.105789 5.908573 6.542362 6.053569 6.842648 6.926786 8.061511 9.033167 3.660048 2.750185 2.901809 4.270281 5.387825 4.921452 5.682143 5.971605 0.000000 6.990859 6.654003 8.458852 2.179034 3.914700 2.901347 3.521743 2.838918 4.998600 4.302515 4.775665 5.120657 4.443087 5.692665 1.119994 6.208526 5.538456 6.396543 7.304006 7.405293 7.606034 9.678431 2.747117 2.517932 3.574557 4.433534 5.002770 4.313881 5.518033 4.710228 1.796346 0.000000 8.024975 7.057662 8.377514 2.120775 4.485349 2.776263 4.025940 3.442402 5.071831 3.682999 5.735919 4.723919 5.101745 6.648491 1.104760 6.307898 6.386988 5.763415 7.121942 6.908192 8.653804 9.412258 2.503943 3.668355 3.944866 3.375519 4.409727 5.567591 6.405855 5.247508 1.781768 1.802589 0.000000 2.587959 5.537141 7.190594 5.796788 4.014665 4.826300 3.436301 5.356369 4.683633 5.313134 3.515809 5.252444 2.231466 2.138034 6.749897 5.359476 1.094033 6.263440 6.359171 6.771865 4.047164 8.388411 5.165798 5.414978 6.206375 6.407949 5.063602 3.906379 4.309617 2.551104 7.568266 6.460568 7.305872 0.000000 7.459319 5.304558 4.672702 4.721808 4.738889 4.198626 4.753422 5.233525 3.456910 2.686588 6.042537 2.165437 5.505812 6.418807 5.943799 3.895452 6.236013 1.096208 3.405645 2.169604 7.949862 5.016589 4.856676 6.319317 5.278298 2.596327 2.812488 6.882552 6.261270 5.847214 6.429609 6.774405 5.889365 6.906019 0.000000 7.524600 4.590466 2.824449 6.219696 5.533712 5.986913 6.108576 6.181679 3.978181 4.704867 6.444982 3.457425 6.801780 6.839165 7.569279 3.460743 7.060970 2.182838 2.183474 1.093928 7.614873 2.654557 6.876663 7.255757 5.898073 4.816922 4.964904 7.437178 6.248506 7.400639 7.836200 8.395571 7.770209 7.695068 2.502351 0.000000 4.709710 0.997225 1.961428 5.830503 4.022799 6.065211 5.380582 4.750923 3.264306 5.799183 3.857048 4.380307 5.980570 4.523629 7.128973 1.947768 5.557408 4.547390 2.346295 3.746155 4.061125 3.349624 7.160080 5.367868 4.303153 6.399047 6.401649 4.731699 2.993613 7.011288 7.181123 7.586111 7.903237 6.305291 5.619529 4.443253 0.000000 2.045417 4.493115 6.320349 7.757197 5.391470 7.547469 6.126621 6.528879 5.802051 7.932275 3.993347 7.066084 5.752908 3.340054 8.809707 5.420991 4.418224 7.799028 6.370137 7.511113 1.100866 7.543118 8.330700 6.455759 6.770810 8.930900 8.152480 4.379039 3.610247 6.628492 9.151022 8.644063 9.718923 4.507407 8.803828 8.333393 4.791060 0.000000 2.141005 3.835638 6.164126 6.561023 4.380029 6.630381 5.302154 5.208459 5.090375 7.242130 2.868424 6.468797 5.216364 2.846548 7.469936 4.865120 4.145523 7.387065 6.059277 7.233929 1.106943 7.542590 7.426119 4.970333 5.401925 8.160249 7.663955 2.967587 2.398009 6.197722 7.690652 7.270266 8.460404 4.603939 8.423403 8.170852 4.353377 1.801010 0.000000 2.136684 2.688720 4.619273 6.472551 4.100469 6.389030 5.120190 5.224176 4.248604 6.610552 2.923498 5.568555 5.095654 2.774592 7.644701 3.684761 4.034024 6.225069 4.645449 5.854993 1.105554 5.927225 7.309383 5.371608 5.305743 7.531352 6.966116 3.613448 2.248569 6.105925 7.918046 7.676062 8.537865 4.485397 7.276189 6.696367 3.016229 1.809024 1.807193 0.000000 8.170743 4.566849 2.125007 7.517541 6.605733 7.650933 7.601880 7.099041 5.163082 6.633969 7.180766 5.210844 8.362286 7.759745 8.817563 4.076744 8.358216 4.258730 2.773188 2.907919 7.809478 1.106944 8.662837 8.067564 6.501647 6.751096 7.104634 8.129989 6.616720 9.153035 8.828631 9.641855 9.205332 9.037565 4.800828 2.443547 3.953867 8.430147 8.260693 6.741402 0.000000 7.501155 4.596271 2.124727 7.924413 6.622847 7.740444 7.456902 7.480500 5.172690 6.674593 7.034011 5.234727 7.943455 7.255573 9.338285 4.089249 7.752963 4.283034 2.777747 2.916788 7.253229 1.106809 8.723778 8.425099 7.107775 7.009706 6.900634 8.091251 6.542286 8.674964 9.538684 10.050179 9.733873 8.247780 4.834716 2.444569 3.997431 7.722613 7.917729 6.212885 1.810102 0.000000 7.742742 4.427372 2.052330 8.408421 7.032614 8.502626 8.143406 7.719336 5.737298 7.650306 7.227383 6.134455 8.725702 7.646337 9.757903 4.415133 8.413063 5.402141 3.346023 4.002937 7.158176 1.100009 9.562074 8.560205 7.152746 7.975687 8.069866 8.194974 6.499009 9.593703 9.781900 10.452151 10.289233 8.987213 6.111051 3.749276 3.560481 7.588028 7.669651 6.056262 1.806358 1.805524 0.000000 0.3451067 0.2670675 0.1837474 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= 257 257 257 257 257 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 77553 LenC2= 13744 LenP2D= 44113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.15D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 257 257 257 257 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -977.227790575598 -977.349151749922 -0.121361174324 -977.471530204286 -0.122378454364 -976.758867733690 0.712662470596 -977.476810819838 -0.717943086148 -977.563646493964 -0.086835674126 -977.564820129967 -0.001173636002 -977.565099127530 -0.000278997563 -977.565128536414 -0.000029408884 -977.565133782091 -0.000005245678 -977.565258013617 -0.000124231526 -977.565258632915 -0.000000619299 -977.565258458668 0.000000174247 -977.565258862833 -0.000000404164 -977.565258888909 -0.000000026077 -977.565258889625 -0.000000000716 -977.565258889817 -0.000000000192 -977.565258889820 -0.000000000003 -977.565258890 18 9.736934016420e+02 -6.092144286675e+03 2.234977262719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.62779290e-01 -3.17738319e-01 3.59646684e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000889788 -0.012310768 -0.003875345 0.017108274 -0.024493638 0.014755163 0.003066517 -0.004964736 0.011981042 -0.016586692 -0.004661790 -0.001351923 -0.005929084 -0.003865935 0.002892444 0.004686007 0.004519308 -0.000164661 -0.003807373 0.024102726 0.017628869 0.010439087 0.011613935 0.003950593 -0.000122070 0.004618787 -0.007158402 -0.007651579 0.011172176 -0.004903462 0.000274257 -0.002997371 0.014752629 -0.000769341 0.000507175 -0.001031497 -0.004528154 -0.015814072 -0.009099674 0.002600318 -0.005811663 -0.005928183 0.005892449 0.010696121 0.002937162 0.006508015 0.011913802 -0.005962817 -0.006260451 0.013097324 -0.008894594 0.001617188 0.003702115 -0.002830800 -0.013159801 0.000520001 0.005335822 0.004063166 0.003399643 -0.002721353 0.002518336 -0.007952388 -0.006644051 0.009610229 -0.003113910 0.008472213 0.002282267 -0.000110976 0.003921694 -0.005652283 -0.001163210 -0.001421031 0.000496722 -0.005004168 0.000351736 -0.002279893 -0.002916284 -0.001170657 0.000971747 -0.000920833 -0.000724769 -0.002494038 0.002334935 -0.002506699 -0.008147031 0.002163711 -0.006609921 -0.003648046 0.005182595 -0.004185332 -0.000225148 -0.000407561 0.002095296 -0.003162438 -0.008945139 -0.002567242 -0.001367855 0.001255430 -0.001282789 0.000649484 -0.007411309 -0.002148035 -0.001455406 0.004253909 -0.002460523 0.004714189 0.002336126 -0.000684968 -0.008007330 0.008020946 -0.002719816 0.003776935 -0.004006557 0.006118968 -0.000394368 -0.002188328 0.010028037 0.004407549 -0.000172534 0.003433996 0.004321052 0.002942592 -0.006376030 -0.001938557 -0.005351678 -0.007131392 0.006693362 -0.003768511 -0.006099697 0.024493638 0.006973136 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -977.583940331377 -977.583951370671 -0.000011039294 -977.583951355625 0.000000015046 -977.583951440271 -0.000000084645 -977.583951487430 -0.000000047159 -977.583951494526 -0.000000007096 -977.583951494797 -0.000000000271 -977.583951494845 -0.000000000048 -977.583951494790 0.000000000055 -977.583951495 9 9.727752025701e+02 -6.041369614265e+03 2.210259528314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805409 -18.783122 -18.775472 -13.973758 -9.961187 -9.958937 -9.958133 -9.942519 -9.936070 -9.920396 -9.916905 -9.908936 -9.908876 -9.904090 -9.903504 -9.902782 -9.891935 -9.890643 -9.887386 -9.886453 -9.883847 -9.871985 -0.984749 -0.952135 -0.947398 -0.841143 -0.775268 -0.749995 -0.709934 -0.696111 -0.680173 -0.662790 -0.652176 -0.634038 -0.626770 -0.598812 -0.572933 -0.561406 -0.540174 -0.528282 -0.506125 -0.495125 -0.478940 -0.465595 -0.448512 -0.445330 -0.422166 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29.117117 29.116842 29.116681 22.049177 15.958548 15.954815 15.954198 15.957694 15.958234 15.957663 15.956827 15.956828 15.954232 15.954235 15.957870 15.954690 15.954063 15.954902 15.955105 15.955859 15.952997 15.954858 2.454950 2.659368 2.547100 1.582295 1.588063 1.541495 1.570130 1.551093 1.664231 1.665302 1.607846 1.577614 1.566027 1.632404 1.576635 1.547490 1.560007 1.578072 1.492220 1.572503 1.538240 1.571165 1.417215 1.335184 1.191102 1.260484 1.380819 1.273665 1.169607 1.235540 1.263877 1.541363 1.200228 1.211945 1.241469 1.145781 1.278546 1.309382 1.300073 1.325607 1.412501 1.443166 1.607565 1.524216 1.538063 1.538298 1.846945 1.749754 1.689516 1.539612 1.526094 1.884248 1.683505 1.506470 1.467776 1.753670 1.712945 1.633688 1.550210 1.602101 1.628350 1.927261 1.702313 1.685549 1.613154 1.172375 1.550773 1.448136 1.328060 1.552746 1.397610 1.512520 1.409703 1.273341 1.339504 1.276576 1.339869 1.647957 1.337851 1.372039 1.162734 1.225119 1.300205 1.477206 1.405007 1.214325 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2.805187 2.844472 2.795166 2.815958 2.894038 2.800688 2.797948 2.897416 2.909074 2.950926 3.073418 3.067614 2.943255 3.085908 3.255527 3.206072 3.192691 3.829589 5.169919 5.348391 5.309209 57.408667 57.403039 57.390010 57.390856 57.401944 57.391516 57.408070 57.411338 57.404982 57.404977 57.405626 57.400656 57.393751 57.388451 57.402748 57.398201 57.402841 57.392232 80.072154 105.845277 105.841277 105.840993 9.727752025700D+02 PT8150.300S 2018-04-12T17:56:00.000+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 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.255983 -0.485187 -0.332138 -0.051331 0.158815 -0.403071 0.449591 -0.513784 0.181579 -0.536703 -0.734057 0.363074 -0.510689 0.349579 -0.663891 -0.035946 -0.416665 -0.395988 0.205726 -0.399374 -0.549530 -0.521730 0.247682 0.216558 0.240584 0.244537 0.217228 0.229881 0.298629 0.242562 0.228252 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1.35611 1.39581 1.43436 1.44010 1.47695 1.53173 1.68560 1.74625 1.78508 1.82992 22.31746 22.44370 22.50420 22.53305 22.54104 22.55960 22.59365 22.60198 22.62439 22.65056 22.68610 22.70004 22.70146 22.72067 22.75941 22.78708 22.80201 22.82718 31.56396 41.53199 41.55727 41.57464 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 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6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13233 0.85938 0.94439 0.90137 1.18779 1.06136 1.17874 0.36780 0.27821 0.35753 1.13228 0.85947 0.94234 0.91101 1.11547 1.13844 1.20525 0.33161 0.39674 0.45219 1.13227 0.85949 0.93383 0.90570 0.95867 1.21581 1.26829 0.17410 0.43352 0.46472 1.15939 0.83090 0.82941 0.73823 1.08317 1.04649 0.88044 0.21688 0.21699 0.07053 1.17432 0.81371 0.71330 0.65635 0.85796 0.86967 0.86335 -0.01506 0.00306 -0.03165 1.17436 0.81394 0.72480 0.66522 0.91468 0.89031 0.78965 0.24078 0.11357 0.04640 1.17436 0.81386 0.74441 0.38119 0.82851 0.89287 0.86175 0.03562 -0.09323 -0.06670 1.17439 0.81406 0.73102 0.66579 0.92006 0.80732 0.88319 0.22015 0.09813 0.14059 1.17435 0.81368 0.74490 0.45647 0.88318 0.86903 0.83613 -0.11969 0.02525 0.12952 1.17430 0.81406 0.72699 0.64563 0.85424 0.90456 0.90695 0.09747 0.20852 0.17381 1.17420 0.81406 0.71581 0.73411 0.95429 0.85687 0.88714 0.25334 0.14624 0.16240 1.17438 0.81383 0.75247 0.43580 0.91147 0.85621 0.81312 -0.09258 -0.09065 0.05147 1.17437 0.81406 0.74167 0.60228 0.84510 0.90011 0.87204 0.22837 0.11319 0.18282 1.17452 0.81399 0.77235 0.33204 0.82786 0.74392 0.92166 0.10616 -0.00624 -0.02711 1.17430 0.81434 0.73583 0.69057 0.84999 0.91214 0.91389 0.15431 0.19756 0.20846 1.17436 0.81376 0.75962 0.40957 0.95599 0.78697 0.81011 0.07622 0.10398 0.15038 1.17428 0.81420 0.73704 0.56922 0.84555 0.89562 0.90479 0.21110 0.09691 0.14707 1.17433 0.81402 0.74385 0.57359 0.90890 0.88495 0.83680 0.03577 0.21374 0.23371 1.17436 0.81391 0.76441 0.32400 0.78948 0.88552 0.88356 -0.05215 0.06015 0.14505 1.17430 0.81408 0.74329 0.54424 0.93978 0.86574 0.83763 0.12855 0.12373 0.20603 1.17435 0.81429 0.74795 0.69084 0.86268 0.93527 0.83561 0.14819 0.20623 0.12955 1.17436 0.81431 0.74890 0.68408 0.72904 0.94951 0.95257 0.08694 0.19265 0.18724 0.51675 0.24501 0.51404 0.29125 0.51625 0.24944 0.51130 0.26057 0.51136 0.27236 0.50773 0.26998 0.50835 0.19309 0.51624 0.25220 0.51338 0.25808 0.50951 0.29728 0.51414 0.26068 0.51187 0.25142 0.51670 0.25166 0.51523 0.24578 0.46685 0.14696 0.51384 0.25093 0.51393 0.26716 0.51074 0.24885 0.51138 0.26229 0.51143 0.26126 0.51301 0.24659 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 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.268894 -0.484805 -0.346393 -0.072419 0.094986 -0.373712 0.427362 -0.454705 0.187177 -0.506546 -0.698455 0.374484 -0.474010 0.340831 -0.651406 -0.040954 -0.395775 -0.419664 0.211693 -0.377392 -0.544961 -0.519605 0.238236 0.194711 0.234315 0.228134 0.216282 0.222293 0.298564 0.231559 0.228541 0.193204 0.225187 0.236713 0.231645 0.238992 0.386191 0.235238 0.218907 0.240409 0.226327 0.227316 0.240400 0.00000 1.33991275e+00 3.90359586e-01 3.61495885e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4057 0.9922 0.9188 3.6644 -104.8678 -127.1616 -127.7536 -6.2777 -2.4344 -10.2490 15.0599 -7.2340 -7.8259 -6.2777 -2.4344 -10.2490 153.4666 23.3498 46.5109 24.8855 39.0204 3.4017 -6.3931 16.1061 31.0291 -4.8496 -3546.2621 -3050.6071 -987.1974 -14.3544 49.0997 -116.1141 -117.7427 100.5605 32.4445 -1225.2287 -833.9378 -672.6806 -21.1570 6.6714 10.1921 0 -977.5839515 4.419E-9 1.454E-5 11.1966551,-5.3782677,-5.8183874,-4.6673518,-1.8098924,-7.619905 C01[X(C18H21N1O3)] 1.3399127 0.3903596 0.3614959 @ -0.000008387 0.000003744 -0.000004986 -0.000044239 -0.000018154 0.000005386 0.000013743 0.000021532 0.000008773 -0.000018989 -0.000027346 0.000014026 0.000002851 -0.000013129 -0.000036675 0.000034028 -0.000007250 0.000005488 0.000019569 -0.000013055 -0.000022985 -0.000002522 0.000039025 0.000021539 0.000019181 0.000028984 -0.000010438 -0.000039214 0.000008202 0.000014113 0.000019644 0.000003417 0.000019859 -0.000006645 -0.000016394 0.000021368 -0.000003701 0.000012951 0.000022212 -0.000008948 -0.000002151 -0.000029549 0.000036346 -0.000001391 -0.000005540 -0.000014308 0.000013775 -0.000010434 0.000008090 -0.000017643 0.000010761 0.000015450 0.000004714 0.000006750 0.000008970 0.000001013 -0.000028103 -0.000021028 -0.000000781 0.000025820 0.000014362 0.000000166 -0.000008368 -0.000023695 -0.000005047 -0.000011683 -0.000009429 0.000000498 -0.000000009 -0.000002824 -0.000019735 0.000002176 -0.000008027 -0.000005168 -0.000001276 0.000005702 -0.000001264 0.000007342 0.000001375 0.000002803 0.000006120 -0.000005066 -0.000002086 -0.000013222 0.000000029 -0.000004632 -0.000009523 0.000003018 0.000012365 0.000000900 -0.000007550 -0.000010334 0.000007727 -0.000008299 -0.000005406 0.000006306 -0.000005822 -0.000008377 0.000009669 -0.000002159 0.000013441 -0.000006388 0.000001375 0.000001282 0.000007152 -0.000000595 0.000005478 -0.000004035 0.000038448 -0.000002752 -0.000001821 0.000001468 0.000001520 -0.000016733 0.000002733 -0.000002355 -0.000017078 -0.000004281 0.000000796 -0.000006584 0.000010340 -0.000012632 0.000005314 -0.000011523 0.000012365 0.000007822 0.000000528 0.000009011 0.000008806 278.1974999999998 AuxInfo=1/0/N:15,21,22,18,17,13,20,10,11,8,12,14,7,6,19,9,16,5,4,2,1,3/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:43OOONCCC3CC3CCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s5;s6;s5;s9s10;s7;s1s11;s4;s2s9;s13s14;s12;s3s16;s18s19;s1;s3;s6;s8;s8;s10;s10;s11;s11;s13;s15;s15;s15;s17;s18;s20;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000290095 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:15,21,22,18,17,13,20,10,11,8,12,14,7,6,19,9,16,5,4,2,1,3/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:43OOONCCC3CC3CCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s5;s6;s5;s9s10;s7;s1s11;s4;s2s9;s13s14;s12;s3s16;s18s19;s1;s3;s6;s8;s8;s10;s10;s11;s11;s13;s15;s15;s15;s17;s18;s20;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14909.inp" -scrdir="/scratch/" chk=000290095-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290095 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000047 0.031521 0.009456 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.216341e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1880.7509045401 262 612 262 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:15,21,22,18,17,13,20,10,11,8,12,14,7,6,19,9,16,5,4,2,1,3/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:43OOONCCC3CC3CCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s5;s6;s5;s9s10;s7;s1s11;s4;s2s9;s13s14;s12;s3s16;s18s19;s1;s3;s6;s8;s8;s10;s10;s11;s11;s13;s15;s15;s15;s17;s18;s20;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.066161 0.000000 6.087640 2.589520 0.000000 6.151309 4.958634 6.430267 0.000000 3.836959 3.048730 4.985430 2.426098 0.000000 5.733164 5.179958 6.498017 1.508279 2.392172 0.000000 4.252838 4.436841 6.102452 2.388028 1.530391 1.508559 0.000000 5.121751 3.833689 5.727139 1.497843 1.566948 2.432751 2.375021 0.000000 4.469105 2.479691 3.694479 3.028275 1.556973 2.876222 2.471375 2.531253 0.000000 6.218628 5.070418 5.759003 2.493569 2.989771 1.553312 2.441552 3.329546 2.596337 0.000000 2.551311 2.895026 5.276665 3.779824 1.551629 3.770492 2.528928 2.594599 2.659584 4.461636 0.000000 5.603835 3.757739 4.227086 3.027555 2.573795 2.551229 2.772085 3.228911 1.437250 1.532734 3.922366 0.000000 3.731333 5.068369 6.737495 3.702190 2.538085 2.631577 1.362380 3.616662 3.395881 3.372882 2.882468 3.703162 0.000000 1.406865 3.683945 5.779589 4.800134 2.560768 4.332084 2.849084 3.895407 3.389334 4.905699 1.524067 4.448901 2.454008 0.000000 7.197794 6.254060 7.811151 1.470590 3.701664 2.530357 3.481007 2.494233 4.486187 3.670011 4.830414 4.446851 4.626719 5.861260 0.000000 4.555186 1.413206 2.363873 4.253519 2.625277 4.283366 3.786621 3.498053 1.414396 3.863456 3.142538 2.436069 4.538934 3.841246 5.668188 0.000000 2.378291 4.710156 6.516563 4.772550 2.933603 3.922638 2.458732 4.266278 3.733328 4.505334 2.519798 4.404563 1.467053 1.371396 5.769010 4.505480 0.000000 6.534980 4.208963 3.762509 4.260849 3.879744 3.851279 4.152313 4.489411 2.470251 2.522098 5.096546 1.411095 4.951609 5.538332 5.613903 2.799436 5.528357 0.000000 5.679635 2.407939 1.418798 5.211486 3.930284 5.165905 4.894479 4.703034 2.474859 4.347495 4.545163 2.816822 5.608126 5.079032 6.630026 1.424520 5.617273 2.411911 0.000000 6.586741 3.710875 2.517677 5.237005 4.440098 5.014517 5.060659 5.128525 2.884321 3.845915 5.375344 2.469930 5.797106 5.824441 6.628197 2.461238 6.071352 1.413437 1.401796 0.000000 1.468567 3.605091 5.684815 6.679533 4.328494 6.539705 5.154453 5.432061 4.808375 6.966922 2.918589 6.117361 4.929523 2.477065 7.735588 4.511373 3.717444 6.930432 5.588964 6.723979 0.000000 7.405727 4.048312 1.461583 7.579400 6.328783 7.602495 7.341276 7.026134 4.929674 6.657818 6.711650 5.163632 7.961279 7.139247 8.948505 3.713249 7.784018 4.340154 2.462886 2.930971 7.006940 0.000000 6.424347 6.264607 7.570956 2.170569 3.383857 1.105498 2.215066 3.298658 3.963553 2.201299 4.618375 3.507276 2.955420 5.025810 2.582572 5.375302 4.390915 4.700415 6.218267 5.958737 7.355641 8.637950 0.000000 5.085085 4.430145 6.586297 2.168227 2.195498 3.066455 2.802295 1.116534 3.484799 4.244586 2.643802 4.278433 3.817583 3.939151 2.592412 4.366718 4.358068 5.577464 5.662700 6.191832 5.381512 7.941794 3.700632 0.000000 5.628176 3.507146 5.259078 2.156284 2.241371 3.292927 3.352799 1.105959 2.692857 3.857583 3.108771 3.451175 4.600385 4.541986 3.035763 3.285713 5.114135 4.483116 4.377950 4.902129 5.674748 6.518319 4.205827 1.804245 0.000000 7.267245 5.737251 6.187664 2.689659 3.827439 2.181943 3.401881 3.792646 3.352514 1.106932 5.360858 2.167001 4.408926 5.948130 3.612754 4.493249 5.590829 2.742844 4.791162 4.099029 7.940664 6.951663 2.576631 4.728748 4.145552 0.000000 6.359543 5.702018 6.242867 3.451316 3.663007 2.186393 2.797693 4.260693 3.270348 1.109603 4.978748 2.175336 3.303025 5.099496 4.511877 4.471185 4.443552 2.873439 4.840292 4.209743 7.268390 7.054855 2.473147 5.087143 4.883521 1.791545 0.000000 3.019059 3.784887 6.262168 3.834630 2.158650 4.019167 2.874764 2.617148 3.547230 5.018299 1.112621 4.721295 3.204459 2.129379 4.582230 4.125959 2.958952 5.984618 5.547538 6.355469 3.354399 7.710177 4.711514 2.188420 3.219508 5.847548 5.579339 0.000000 2.725672 2.100172 4.647927 4.376145 2.189318 4.571337 3.473505 3.027440 2.827544 5.068998 1.097709 4.242506 3.910289 2.188075 5.460769 2.799582 3.408750 5.227947 4.171858 5.226796 2.515868 6.107569 5.512159 3.146747 3.161139 5.895940 5.664587 1.783958 0.000000 4.585694 6.118882 7.632127 4.230575 3.539673 2.957407 2.142582 4.448473 4.287969 3.651967 3.967150 4.305751 1.097512 3.427616 4.966846 5.487394 2.212392 5.474984 6.445235 6.456001 5.884330 8.780700 2.891317 4.617314 5.476225 4.607862 3.311885 4.188784 5.005438 0.000000 7.707850 6.367342 7.913436 2.113839 4.196614 3.465249 4.316668 2.735988 4.906604 4.440819 5.228476 4.986576 5.524860 6.440351 1.105788 5.908574 6.542361 6.053569 6.842648 6.926786 8.061512 9.033168 3.660047 2.750185 2.901810 4.270282 5.387825 4.921451 5.682143 5.971605 0.000000 6.990859 6.654002 8.458852 2.179034 3.914699 2.901346 3.521744 2.838918 4.998600 4.302515 4.775665 5.120656 4.443087 5.692665 1.119994 6.208526 5.538455 6.396543 7.304006 7.405292 7.606034 9.678431 2.747116 2.517931 3.574558 4.433534 5.002769 4.313881 5.518033 4.710227 1.796346 0.000000 8.024975 7.057661 8.377514 2.120775 4.485349 2.776263 4.025941 3.442402 5.071831 3.682999 5.735919 4.723918 5.101746 6.648491 1.104760 6.307898 6.386988 5.763415 7.121941 6.908192 8.653805 9.412257 2.503943 3.668355 3.944866 3.375519 4.409727 5.567591 6.405856 5.247508 1.781768 1.802589 0.000000 2.587960 5.537142 7.190594 5.796788 4.014664 4.826300 3.436301 5.356369 4.683633 5.313134 3.515809 5.252444 2.231466 2.138035 6.749897 5.359476 1.094034 6.263440 6.359171 6.771866 4.047165 8.388412 5.165798 5.414978 6.206375 6.407949 5.063602 3.906380 4.309617 2.551103 7.568265 6.460568 7.305872 0.000000 7.459319 5.304558 4.672702 4.721808 4.738889 4.198626 4.753421 5.233524 3.456910 2.686587 6.042537 2.165437 5.505813 6.418807 5.943798 3.895451 6.236013 1.096207 3.405644 2.169603 7.949862 5.016589 4.856675 6.319317 5.278297 2.596326 2.812487 6.882552 6.261270 5.847214 6.429609 6.774405 5.889364 6.906019 0.000000 7.524600 4.590466 2.824449 6.219696 5.533711 5.986913 6.108576 6.181679 3.978181 4.704867 6.444982 3.457425 6.801780 6.839165 7.569279 3.460743 7.060971 2.182838 2.183473 1.093927 7.614873 2.654557 6.876662 7.255757 5.898073 4.816921 4.964904 7.437178 6.248506 7.400640 7.836199 8.395570 7.770209 7.695068 2.502351 0.000000 4.709710 0.997225 1.961428 5.830502 4.022799 6.065211 5.380581 4.750922 3.264305 5.799182 3.857047 4.380307 5.980569 4.523628 7.128972 1.947767 5.557408 4.547390 2.346295 3.746155 4.061125 3.349624 7.160079 5.367868 4.303152 6.399046 6.401648 4.731699 2.993613 7.011288 7.181122 7.586110 7.903236 6.305291 5.619528 4.443252 0.000000 2.045416 4.493115 6.320349 7.757197 5.391470 7.547469 6.126620 6.528879 5.802051 7.932274 3.993346 7.066084 5.752907 3.340053 8.809707 5.420991 4.418224 7.799028 6.370138 7.511114 1.100866 7.543119 8.330699 6.455759 6.770810 8.930899 8.152480 4.379039 3.610247 6.628491 9.151022 8.644063 9.718923 4.507407 8.803827 8.333393 4.791060 0.000000 2.141004 3.835638 6.164126 6.561023 4.380029 6.630381 5.302154 5.208460 5.090375 7.242129 2.868423 6.468798 5.216364 2.846548 7.469936 4.865120 4.145522 7.387065 6.059277 7.233929 1.106943 7.542590 7.426118 4.970334 5.401925 8.160249 7.663955 2.967587 2.398008 6.197722 7.690652 7.270266 8.460404 4.603939 8.423402 8.170852 4.353377 1.801010 0.000000 2.136684 2.688720 4.619273 6.472551 4.100470 6.389031 5.120189 5.224176 4.248604 6.610552 2.923497 5.568556 5.095654 2.774592 7.644701 3.684761 4.034024 6.225069 4.645450 5.854993 1.105554 5.927226 7.309382 5.371608 5.305743 7.531352 6.966117 3.613448 2.248569 6.105925 7.918046 7.676061 8.537866 4.485398 7.276189 6.696367 3.016229 1.809023 1.807192 0.000000 8.170743 4.566849 2.125007 7.517540 6.605732 7.650932 7.601879 7.099040 5.163081 6.633968 7.180766 5.210844 8.362286 7.759745 8.817562 4.076743 8.358215 4.258730 2.773188 2.907919 7.809477 1.106944 8.662836 8.067564 6.501646 6.751095 7.104634 8.129988 6.616720 9.153035 8.828630 9.641854 9.205331 9.037565 4.800827 2.443547 3.953867 8.430146 8.260693 6.741402 0.000000 7.501156 4.596272 2.124728 7.924413 6.622848 7.740444 7.456902 7.480500 5.172690 6.674592 7.034011 5.234727 7.943455 7.255573 9.338285 4.089249 7.752964 4.283034 2.777747 2.916788 7.253230 1.106810 8.723778 8.425099 7.107774 7.009706 6.900634 8.091252 6.542287 8.674964 9.538685 10.050179 9.733873 8.247781 4.834716 2.444569 3.997431 7.722613 7.917729 6.212885 1.810103 0.000000 7.742743 4.427373 2.052330 8.408421 7.032615 8.502626 8.143406 7.719336 5.737298 7.650305 7.227384 6.134455 8.725702 7.646337 9.757903 4.415133 8.413063 5.402141 3.346023 4.002937 7.158176 1.100009 9.562074 8.560205 7.152746 7.975687 8.069866 8.194975 6.499009 9.593704 9.781901 10.452151 10.289233 8.987214 6.111051 3.749276 3.560482 7.588028 7.669651 6.056262 1.806359 1.805524 0.000000 C18H21NO3 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 0 278.1974999999998 AuxInfo=1/0/N:15,21,22,18,17,13,20,10,11,8,12,14,7,6,19,9,16,5,4,2,1,3/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:43OOONCCC3CC3CCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s5;s6;s5;s9s10;s7;s1s11;s4;s2s9;s13s14;s12;s3s16;s18s19;s1;s3;s6;s8;s8;s10;s10;s11;s11;s13;s15;s15;s15;s17;s18;s20;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3451067 0.2670675 0.1837474 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= 15225 NPrTT= 77553 LenC2= 13744 LenP2D= 44113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.15D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 256 256 256 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -977.260608263199 -977.375693397127 -0.115085133928 -977.478958983099 -0.103265585972 -976.817976173676 0.660982809423 -977.509147587055 -0.691171413379 -977.581770032060 -0.072622445005 -977.583391051692 -0.001621019631 -977.583907056973 -0.000516005281 -977.583929766168 -0.000022709195 -977.583938700795 -0.000008934627 -977.584011251882 -0.000072551088 -977.584012020090 -0.000000768207 -977.584011735288 0.000000284801 -977.584012295507 -0.000000560219 -977.584012334048 -0.000000038541 -977.584012335141 -0.000000001093 -977.584012335371 -0.000000000230 -977.584012335393 -0.000000000022 -977.584012335438 -0.000000000045 -977.584012335 19 9.727748766318e+02 -6.041369202717e+03 2.210259409210e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845571. IVT= 228148 IEndB= 228148 NGot= 939524096 MDV= 345774118 LenX= 345774118 LenY= 345705033 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630049. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 4.83D+02 1.35D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.47D+02 1.62D+00. 129 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 6.39D-01 4.99D-02. 129 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 2.32D-04 1.12D-03. 83 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.94D-08 1.02D-05. 6 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 3.06D-12 1.64D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 2.13D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 608 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.192 -13.045 227.916 -8.913 16.949 164.787 393.586 -42.938 438.694 -37.284 63.973 316.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5131.500S 2018-04-12T18:17:33.000+02:00 -18.80540 -18.78312 -18.77548 -13.97378 -9.96118 -9.95893 -9.95811 -9.94253 -9.93607 -9.92040 -9.91691 -9.90895 -9.90887 -9.90409 -9.90351 -9.90277 -9.89192 -9.89065 -9.88739 -9.88645 -9.88385 -9.87200 -0.98474 -0.95213 -0.94741 -0.84115 -0.77526 -0.75000 -0.70993 -0.69611 -0.68017 -0.66279 -0.65218 -0.63404 -0.62677 -0.59882 -0.57293 -0.56140 -0.54017 -0.52828 -0.50613 -0.49513 -0.47894 -0.46559 -0.44852 -0.44533 -0.42216 -0.42039 -0.41726 -0.41339 -0.39827 -0.39395 -0.39085 -0.38931 -0.38186 -0.36496 -0.36114 -0.35989 -0.35954 -0.34997 -0.34432 -0.34289 -0.33489 -0.32352 -0.31351 -0.30534 -0.30283 -0.29860 -0.29604 -0.29031 -0.28807 -0.27681 -0.26345 -0.25834 -0.25054 -0.23217 -0.19882 -0.17723 -0.14639 -0.14557 -0.03776 -0.02211 -0.01641 0.01701 0.05426 0.05677 0.08066 0.08340 0.08676 0.09807 0.10042 0.10657 0.10978 0.11482 0.12101 0.12367 0.13296 0.14056 0.14361 0.14703 0.15086 0.15964 0.16079 0.16223 0.16453 0.16941 0.17611 0.17819 0.18357 0.18698 0.19102 0.19879 0.20186 0.20432 0.20777 0.21158 0.21950 0.22225 0.22413 0.23240 0.23484 0.23904 0.24968 0.25652 0.26042 0.27250 0.27447 0.28236 0.28694 0.29685 0.30047 0.30656 0.30800 0.31037 0.31894 0.32840 0.33391 0.33556 0.33945 0.34886 0.35622 0.35848 0.36537 0.37809 0.38368 0.38830 0.39528 0.39794 0.40212 0.40722 0.41020 0.41574 0.41967 0.42952 0.44355 0.44745 0.45278 0.45667 0.47795 0.48731 0.49276 0.49619 0.50770 0.51479 0.51632 0.53434 0.54126 0.55142 0.56760 0.57291 0.58093 0.59358 0.60607 0.61764 0.63490 0.63989 0.64898 0.67099 0.69836 0.70364 0.72324 0.74133 0.75094 0.75371 0.76744 0.77349 0.79920 0.80552 0.81718 0.82413 0.83536 0.84166 0.85084 0.86603 0.87978 0.89461 0.91228 0.93011 0.93565 0.94552 0.97197 0.97975 0.99266 1.00788 1.01551 1.03266 1.03747 1.04033 1.04852 1.05166 1.06888 1.08791 1.09784 1.10003 1.10871 1.11581 1.12020 1.14183 1.14696 1.15791 1.16414 1.17226 1.18458 1.20550 1.20866 1.23359 1.26968 1.29396 1.31228 1.33566 1.35610 1.39580 1.43435 1.44009 1.47697 1.53172 1.68560 1.74627 1.78509 1.82991 22.31746 22.44369 22.50420 22.53304 22.54104 22.55959 22.59366 22.60198 22.62438 22.65056 22.68609 22.70003 22.70146 22.72068 22.75941 22.78707 22.80201 22.82719 31.56394 41.53199 41.55727 41.57463 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 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.268861 -0.484829 -0.346362 -0.072411 0.094624 -0.373730 0.427334 -0.454823 0.187623 -0.506407 -0.698249 0.374447 -0.474016 0.340645 -0.651413 -0.040933 -0.395763 -0.419702 0.211470 -0.377310 -0.544942 -0.519615 0.238215 0.194720 0.234365 0.228126 0.216254 0.222296 0.298578 0.231542 0.228554 0.193224 0.225203 0.236710 0.231659 0.238991 0.386187 0.235244 0.218907 0.240397 0.226342 0.227314 0.240396 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N C C C C C C C C C C C C C C C C C C -0.268861 -0.098642 -0.346362 -0.072411 0.094624 -0.135516 0.427334 -0.025738 0.187623 -0.062027 -0.177375 0.374447 -0.242474 0.340645 -0.004432 -0.040933 -0.159053 -0.188043 0.211470 -0.138319 0.149606 0.174438 0.00000 -1.30129668e+00 -4.45725791e-01 4.30060896e-01 2.37192356e+02 -1.30447134e+01 2.27915564e+02 -8.91328676e+00 1.69489614e+01 1.64787189e+02 -9.2824 -0.0012 -0.0006 -0.0005 8.1821 9.4298 36.5528 47.5629 60.7817 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.5074 47.5044 60.7793 70.3042 75.1952 100.7911 127.2762 158.2140 170.9013 184.0007 205.9502 213.9905 226.0619 238.7929 270.3215 286.9543 296.1767 313.8429 324.1925 343.9376 353.0176 374.8533 389.7445 423.0135 439.3807 463.9557 475.2103 500.7353 514.1165 522.9130 532.7530 541.4779 584.7153 601.7089 636.5922 650.1295 686.9397 688.6244 732.2612 749.2126 761.8545 787.4311 814.5700 824.8595 849.8008 855.0470 898.4580 907.9558 939.0820 945.2437 953.1890 974.3355 984.5081 1013.9806 1023.6635 1040.4060 1066.2636 1079.3744 1109.8197 1110.4970 1119.6787 1120.1704 1136.6636 1144.3947 1149.4856 1157.8689 1168.9894 1174.6218 1176.0615 1184.6737 1205.7445 1211.3297 1229.0920 1238.6704 1254.1159 1258.0006 1275.2731 1298.6363 1309.7970 1318.5221 1332.0146 1349.1195 1362.0694 1384.5743 1432.2377 1432.7204 1434.0087 1439.5406 1445.2779 1458.7737 1465.0200 1466.2625 1470.2857 1472.1713 1476.7378 1478.6471 1480.8329 1485.2542 1587.2491 1619.2605 1622.9751 1683.8828 2850.8585 2884.9401 2937.3006 2962.8022 2965.9691 2966.4603 3012.8152 3016.5849 3022.0425 3026.0033 3055.3916 3059.9218 3069.7261 3110.7103 3112.9452 3116.4694 3124.6599 3126.2361 3162.3037 3162.4343 3453.5155 3.7962 4.3520 2.9905 3.6756 4.0885 4.4344 4.4020 3.6667 2.8674 3.4103 1.1387 1.1792 1.2103 3.0032 2.4717 2.7790 2.5202 3.7087 4.2092 3.9653 4.6015 3.7752 4.6362 3.1994 3.5200 4.0892 4.6066 2.8855 5.0159 4.4070 1.1524 3.7461 4.6654 5.0704 5.2317 4.6994 4.9901 5.8348 3.7997 4.3987 4.2606 1.3912 4.6747 1.3926 3.1838 3.8158 1.5203 1.3512 3.7504 1.9673 3.2275 3.3836 2.3480 2.5898 4.8857 2.0646 3.4792 2.0395 1.2662 1.3652 1.4044 2.2318 1.7275 1.4526 1.4849 1.8096 1.6537 1.6847 1.5793 1.5966 2.0554 2.3237 1.8872 2.8721 2.9503 1.6514 1.4485 1.4624 1.7732 1.6020 1.7306 2.0678 1.8009 3.9947 1.4573 1.2195 1.1544 1.1589 1.1294 1.7066 1.0497 1.0842 1.6823 1.2635 1.0752 1.0529 1.1775 1.0867 7.4049 7.4377 7.2658 7.8770 1.0564 1.0696 1.0705 1.0602 1.0323 1.0322 1.0735 1.0914 1.0878 1.0997 1.1044 1.1035 1.1004 1.0900 1.0907 1.0984 1.0954 1.0935 1.0939 1.0939 1.0639 0.0030 0.0058 0.0065 0.0107 0.0136 0.0265 0.0420 0.0541 0.0493 0.0680 0.0285 0.0318 0.0364 0.1009 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