Gaussian 09 GINC-KIMIK2033 CBGUSER 000271672 EM64L-G09RevD.01 15-Mar-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 282.1861999999998 0 1 AuxInfo=1/0/N:21,22,16,17,20,18,19,14,15,7,8,9,10,13,11,12,6,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,19.1,20.1/rA:45OOO1O1NCCCCCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s1s3s6;s2s4s6;s5;s13;s13;s1;s2;s14;s15;s18s19;s16;s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31195.inp" -scrdir="/scratch/" chk=000271672.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 000271672 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 22 11 16 12 17 11 12 9 10 13 7 8 11 12 9 23 24 10 25 26 27 28 29 30 14 15 18 31 19 32 21 33 34 22 35 36 20 37 20 38 39 40 41 42 43 44 45 1.3708 1.4674 1.3698 1.4665 1.2062 1.206 1.4958 1.4901 1.4371 1.5423 1.5455 1.5383 1.5376 1.5396 1.1081 1.1116 1.5379 1.1107 1.113 1.1144 1.1187 1.113 1.1137 1.4097 1.4146 1.3944 1.0947 1.3931 1.0882 1.5125 1.1046 1.1051 1.5131 1.1044 1.106 1.3976 1.0899 1.3992 1.0896 1.0858 1.1027 1.0979 1.096 1.1008 1.0975 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 9 9 10 7 7 7 8 8 11 6 6 6 9 9 23 6 6 6 10 10 25 5 5 5 7 7 27 5 5 5 8 8 29 1 1 3 2 2 4 5 5 14 13 13 18 13 13 19 1 1 1 21 21 33 2 2 2 22 22 35 14 14 20 15 15 20 18 18 19 16 16 16 40 40 41 17 17 17 43 43 44 1 2 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 17 10 13 13 8 11 12 11 12 12 9 23 24 23 24 24 10 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 3 6 6 4 6 6 14 15 15 18 31 31 19 32 32 21 33 34 33 34 34 22 35 36 35 36 36 20 37 37 20 38 38 19 39 39 40 41 42 41 42 42 43 44 45 44 45 45 117.9439 118.2592 111.4306 118.0375 115.3143 111.4158 108.783 107.9063 109.9266 109.2851 109.4827 112.2462 109.2522 109.5668 110.1339 109.2494 106.2104 112.228 109.952 110.1157 110.234 109.3235 104.7206 114.4364 105.9627 111.1122 109.4497 108.9332 106.6227 112.9846 109.6739 107.3609 109.9661 110.5656 106.027 122.7115 109.033 128.2551 122.8743 109.1609 127.947 122.7284 118.1983 118.8309 120.3108 120.0854 119.5979 120.1291 120.0657 119.7922 109.0958 108.6891 100.7198 112.953 113.5278 111.0511 109.9264 108.3599 100.4145 112.8424 113.4422 111.0468 120.655 119.4203 119.9242 120.7423 119.511 119.7463 119.3216 120.387 120.291 111.442 111.8037 111.597 106.5437 107.3915 107.7981 111.2563 111.6951 111.3968 107.2879 107.3277 107.6507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 11 11 11 17 17 12 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 8 8 12 12 7 7 8 8 11 11 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 5 5 15 15 5 5 14 14 13 13 31 31 13 13 32 32 1 1 1 33 33 33 34 34 34 2 2 2 35 35 35 36 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 2 2 2 2 2 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 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 11 11 16 16 16 12 12 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 3 6 21 33 34 4 6 22 35 36 7 27 28 7 27 28 8 29 30 8 29 30 14 15 14 15 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 1 3 1 3 1 3 2 4 2 4 2 4 5 27 28 5 27 28 5 27 28 5 29 30 5 29 30 5 29 30 18 31 18 31 19 32 19 32 20 37 20 37 20 38 20 38 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 19 39 19 39 18 39 18 39 -4.3525 175.4417 -82.0595 41.4974 158.239 0.7838 179.3594 -76.8516 46.885 163.3549 18.833 -101.8563 142.7146 -118.0074 121.3033 5.8742 -61.3788 175.5584 60.7883 76.7169 -46.3459 -161.116 -2.8575 -177.129 -138.0783 47.6502 -55.4586 67.0064 -177.0197 65.8787 -171.6563 -55.6823 -175.429 -52.964 63.01 14.863 137.9445 -107.1671 -105.8058 17.2756 132.1641 134.0155 -102.903 11.9854 -178.3351 1.4443 -56.0912 123.6883 63.9676 -116.2529 -67.7294 110.7535 170.9658 -10.5513 50.5152 -131.0019 38.2609 156.9991 -86.7779 -83.7033 35.0349 151.2579 160.0033 -81.2585 34.9645 42.7353 165.6358 -77.6176 -80.1874 42.7131 159.4598 165.2153 -71.8842 44.8625 -172.9887 7.8998 1.2483 -177.8633 173.5584 -5.134 -0.9415 -179.6338 -0.8676 179.372 178.2483 -1.5122 0.2496 -179.5012 178.9456 -0.8052 65.0031 -54.1147 -174.941 -55.9854 -175.1031 64.0705 176.4363 57.3185 -63.5078 68.5961 -51.2679 -171.6906 -52.4856 -172.3495 67.2277 -179.8875 60.2486 -60.1742 0.1571 179.9293 179.9163 -0.3115 0.1514 -179.621 179.9016 0.1292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 255 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 80731 LenC2= 14283 LenP2D= 45309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.11D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00105 0.00146 0.00427 0.00549 0.00591 0.00621 0.00787 0.00806 0.00958 0.01203 0.01793 0.01897 0.01992 0.02030 0.02088 0.02111 0.02130 0.02135 0.02144 0.02147 0.02214 0.02458 0.03091 0.03855 0.04005 0.04439 0.04507 0.04854 0.04892 0.05048 0.05139 0.05157 0.05543 0.05637 0.05668 0.05711 0.05738 0.05862 0.05888 0.05999 0.06547 0.06661 0.07528 0.07973 0.08286 0.09010 0.09112 0.09313 0.10587 0.11577 0.11702 0.12297 0.13735 0.13759 0.14356 0.15563 0.15864 0.15981 0.15999 0.16003 0.16006 0.16013 0.16019 0.16095 0.16126 0.16189 0.17163 0.19909 0.21004 0.21605 0.21861 0.22030 0.22401 0.22842 0.23616 0.24343 0.24992 0.25116 0.25342 0.25894 0.26179 0.27144 0.27510 0.27874 0.28961 0.29206 0.29798 0.30952 0.31071 0.31448 0.31860 0.32088 0.32149 0.32233 0.32403 0.32482 0.32590 0.32734 0.32819 0.33050 0.33138 0.33198 0.33223 0.33487 0.33639 0.33944 0.34001 0.34079 0.34202 0.34334 0.34836 0.34877 0.35063 0.35421 0.35857 0.37803 0.39447 0.40460 0.43162 0.45840 0.46011 0.46676 0.48980 0.50342 0.51616 0.53217 0.86305 1.01672 RFO step: Lambda=-7.63935383D-09. 1 2 0.00182712 0.00000091 0.00000084 0.00000066 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 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 2.63299 2.82878 2.62609 2.83132 2.36339 2.36381 2.78815 2.78433 2.65785 2.95096 2.96062 2.92014 2.92361 2.93095 2.08994 2.08429 2.92284 2.08197 2.08832 2.10713 2.08536 2.07794 2.10212 2.70440 2.70458 2.66479 2.06631 2.66156 2.06875 2.89322 2.08651 2.08197 2.89245 2.08635 2.08129 2.67019 2.07227 2.67445 2.07243 2.06890 2.08380 2.08569 2.09001 2.08410 2.08557 2.08967 2.03222 2.04114 1.98971 2.10137 2.16029 1.91384 1.90403 1.88065 1.95893 1.91310 1.89154 1.94905 1.88295 1.92047 1.93386 1.89309 1.88346 1.94030 1.90111 1.89273 1.93190 1.91589 1.88048 1.93659 1.94762 1.89735 1.89902 1.89644 1.88549 1.93748 1.92670 1.90967 1.91922 1.91654 1.85234 2.15280 1.92861 2.20158 2.15723 1.93059 2.19439 2.10536 2.12823 2.04933 2.11075 2.09904 2.07333 2.11106 2.10287 2.06892 1.93016 1.89080 1.80605 1.94533 1.95963 1.92604 1.93168 1.89146 1.80310 1.94708 1.95846 1.92597 2.11454 2.07518 2.09342 2.11465 2.07546 2.09302 2.06599 2.10930 2.10789 1.93613 1.93738 1.91366 1.89878 1.88819 1.88839 1.93566 1.93494 1.91291 1.90426 1.88707 1.88774 -0.02428 3.13749 -1.49347 0.64325 2.68780 -0.00962 3.08683 -1.48284 0.65745 2.70075 0.46795 -1.65300 2.55247 -2.93204 1.23019 -0.84752 -1.16664 2.98367 0.95135 2.24332 0.11044 -1.92187 -0.07535 3.04093 2.78157 -0.38534 -1.06539 1.06377 3.11449 1.08646 -3.06757 -1.01685 3.13652 -1.01751 1.03321 0.38967 2.52300 -1.71815 -1.72948 0.40385 2.44588 2.45088 -1.69898 0.34305 -3.01645 0.14602 -0.89168 2.27078 1.22357 -1.89715 -1.39421 1.70106 2.80723 -0.38069 0.66392 -2.52400 0.62577 2.77498 -1.45930 -1.47381 0.67540 2.72431 2.74501 -1.38896 0.65995 0.65571 2.79294 -1.45824 -1.45967 0.67755 2.70957 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0.00012 0.00005 0.00007 0.00010 0.00003 0.00005 0.00008 0.00001 0.00003 -0.00004 -0.00001 0.00004 0.00007 0.00003 0.00004 -0.00004 -0.00003 -0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00003 0.00000 0.00002 0.00028 0.00028 0.00031 0.00025 0.00025 0.00028 0.00033 0.00033 0.00036 0.00010 0.00006 0.00012 0.00008 0.00004 0.00010 0.00007 0.00003 0.00009 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00004 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00005 0.00000 -0.00006 -0.00006 0.00008 -0.00001 0.00005 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00004 -0.00001 0.00001 0.00005 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0.00029 0.00027 0.00020 0.00031 0.00030 0.00022 0.00040 0.00041 0.00038 0.00041 0.00041 0.00039 0.00043 0.00044 0.00041 0.00010 0.00012 0.00001 0.00003 -0.00007 -0.00006 0.00002 0.00003 -0.00005 0.00001 -0.00007 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00020 0.00016 0.00020 0.00017 0.00013 0.00018 0.00018 0.00014 0.00019 -0.00008 -0.00008 -0.00011 -0.00005 -0.00005 -0.00008 -0.00007 -0.00007 -0.00010 0.00005 0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00004 -0.00006 0.00003 0.00000 0.00002 0.00003 0.00002 0.00002 -0.00001 0.00002 -0.00008 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00010 -0.00009 -0.00004 0.00005 0.00001 -0.00017 -0.00002 0.00005 0.00006 0.00005 0.00001 -0.00001 -0.00003 -0.00004 0.00002 0.00008 0.00000 0.00000 -0.00005 -0.00009 0.00006 0.00007 -0.00005 0.00005 -0.00007 0.00004 -0.00004 0.00004 -0.00004 0.00004 -0.00006 -0.00001 0.00003 0.00005 -0.00004 -0.00001 -0.00002 0.00011 -0.00010 -0.00004 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00017 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00006 0.00000 0.00005 -0.00004 0.00003 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00074 0.00080 0.00028 0.00033 0.00027 -0.00005 -0.00017 0.00000 0.00002 0.00001 -0.00085 -0.00079 -0.00074 -0.00097 -0.00090 -0.00085 0.00039 0.00047 0.00043 0.00052 0.00060 0.00056 0.00041 0.00043 0.00031 0.00032 0.00029 0.00029 0.00031 0.00031 0.00031 0.00033 0.00029 0.00029 0.00031 -0.00076 -0.00077 -0.00070 -0.00080 -0.00082 -0.00074 -0.00090 -0.00091 -0.00084 -0.00006 0.00001 0.00001 0.00007 0.00010 0.00017 -0.00103 -0.00115 -0.00103 -0.00114 -0.00107 -0.00119 0.00058 0.00052 0.00046 0.00056 0.00050 0.00043 0.00057 0.00052 0.00045 0.00052 0.00046 0.00045 0.00051 0.00044 0.00044 0.00051 0.00045 0.00044 0.00006 0.00011 0.00005 0.00010 -0.00003 -0.00002 -0.00002 0.00000 -0.00005 0.00000 -0.00010 -0.00005 -0.00001 0.00000 -0.00002 -0.00001 0.00047 0.00044 0.00051 0.00042 0.00038 0.00046 0.00051 0.00047 0.00055 0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00003 0.00003 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 2.63296 2.82874 2.62604 2.83135 2.36339 2.36383 2.78818 2.78434 2.65787 2.95095 2.96064 2.92006 2.92363 2.93092 2.08993 2.08430 2.92283 2.08198 2.08831 2.10713 2.08539 2.07794 2.10212 2.70440 2.70457 2.66477 2.06631 2.66156 2.06875 2.89320 2.08652 2.08197 2.89243 2.08635 2.08129 2.67018 2.07227 2.67443 2.07243 2.06889 2.08378 2.08570 2.09000 2.08409 2.08556 2.08967 2.03225 2.04113 1.98981 2.10128 2.16024 1.91389 1.90404 1.88048 1.95891 1.91315 1.89160 1.94910 1.88295 1.92046 1.93383 1.89305 1.88348 1.94037 1.90111 1.89273 1.93185 1.91580 1.88054 1.93666 1.94757 1.89740 1.89895 1.89647 1.88545 1.93753 1.92666 1.90970 1.91916 1.91654 1.85237 2.15284 1.92858 2.20157 2.15721 1.93070 2.19429 2.10532 2.12827 2.04933 2.11075 2.09903 2.07333 2.11106 2.10288 2.06891 1.93032 1.89076 1.80601 1.94530 1.95959 1.92602 1.93169 1.89144 1.80309 1.94710 1.95845 1.92598 2.11453 2.07519 2.09342 2.11465 2.07546 2.09302 2.06600 2.10930 2.10789 1.93616 1.93741 1.91359 1.89878 1.88824 1.88835 1.93569 1.93496 1.91287 1.90427 1.88707 1.88773 -0.02354 3.13829 -1.49319 0.64358 2.68807 -0.00967 3.08666 -1.48284 0.65747 2.70077 0.46710 -1.65379 2.55174 -2.93302 1.22928 -0.84838 -1.16625 2.98413 0.95178 2.24384 0.11104 -1.92131 -0.07494 3.04136 2.78188 -0.38501 -1.06510 1.06406 3.11480 1.08677 -3.06726 -1.01652 3.13681 -1.01721 1.03352 0.38891 2.52223 -1.71886 -1.73028 0.40304 2.44514 2.44998 -1.69989 0.34222 -3.01650 0.14602 -0.89167 2.27085 1.22367 -1.89698 -1.39524 1.69991 2.80620 -0.38183 0.66285 -2.52519 0.62635 2.77550 -1.45884 -1.47325 0.67590 2.72474 2.74559 -1.38845 0.66040 0.65624 2.79339 -1.45778 -1.45916 0.67799 2.71000 2.75037 -1.39566 0.63635 3.11243 -0.04195 -0.00498 3.12383 -3.12029 -0.00682 -0.00322 3.11025 0.01004 3.14075 -3.11896 0.01175 0.00663 3.13737 -3.10738 0.02336 1.12486 -0.98850 -3.07387 -0.97970 -3.09306 1.10475 3.13244 1.01908 -1.06630 1.15163 -0.96670 -3.04931 -0.95592 -3.07426 1.12632 -3.12744 1.03741 -1.04519 -0.00657 3.13542 -3.13717 0.00482 -0.00171 3.13949 -3.13234 0.00886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.009478 0.001827 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.732121e-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 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 22 11 16 12 17 11 12 9 10 13 7 8 11 12 9 23 24 10 25 26 27 28 29 30 14 15 18 31 19 32 21 33 34 22 35 36 20 37 20 38 39 40 41 42 43 44 45 1.3933 1.4969 1.3897 1.4983 1.2507 1.2509 1.4754 1.4734 1.4065 1.5616 1.5667 1.5453 1.5471 1.551 1.1059 1.103 1.5467 1.1017 1.1051 1.115 1.1035 1.0996 1.1124 1.4311 1.4312 1.4101 1.0934 1.4084 1.0947 1.531 1.1041 1.1017 1.5306 1.104 1.1014 1.413 1.0966 1.4153 1.0967 1.0948 1.1027 1.1037 1.106 1.1029 1.1036 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 9 9 10 7 7 7 8 8 11 6 6 6 9 9 23 6 6 6 10 10 25 5 5 5 7 7 27 5 5 5 8 8 29 1 1 3 2 2 4 5 5 14 13 13 18 13 13 19 1 1 1 21 21 33 2 2 2 22 22 35 14 14 20 15 15 20 18 18 19 16 16 16 40 40 41 17 17 17 43 43 44 1 2 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 17 10 13 13 8 11 12 11 12 12 9 23 24 23 24 24 10 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 3 6 6 4 6 6 14 15 15 18 31 31 19 32 32 21 33 34 33 34 34 22 35 36 35 36 36 20 37 37 20 38 38 19 39 39 40 41 42 41 42 42 43 44 45 44 45 45 116.4373 116.9487 114.002 120.3997 123.7753 109.6549 109.0927 107.753 112.2386 109.6124 108.3774 111.6721 107.885 110.0348 110.802 108.4662 107.9144 111.1709 108.9259 108.4455 110.6899 109.7722 107.7434 110.9586 111.5903 108.7103 108.8056 108.6578 108.0306 111.0097 110.3918 109.4159 109.9634 109.8098 106.131 123.3461 110.5014 126.1411 123.6 110.6146 125.7294 120.6283 121.9385 117.4181 120.9369 120.2663 118.7928 120.9549 120.4855 118.5405 110.5898 108.3346 103.4789 111.4594 112.2786 110.3541 110.6773 108.3724 103.3103 111.5594 112.2113 110.3499 121.1542 118.8988 119.944 121.1605 118.9153 119.9213 118.3727 120.854 120.7733 110.9323 111.0039 109.6444 108.7918 108.1853 108.1968 110.9049 110.8641 109.6018 109.1061 108.1213 108.1593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 11 11 11 17 17 12 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 8 8 12 12 7 7 8 8 11 11 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 5 5 15 15 5 5 14 14 13 13 31 31 13 13 32 32 1 1 1 33 33 33 34 34 34 2 2 2 35 35 35 36 36 36 14 14 37 37 15 15 38 1 1 1 1 1 2 2 2 2 2 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 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 11 11 16 16 16 12 12 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 3 6 21 33 34 4 6 22 35 36 7 27 28 7 27 28 8 29 30 8 29 30 14 15 14 15 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 1 3 1 3 1 3 2 4 2 4 2 4 5 27 28 5 27 28 5 27 28 5 29 30 5 29 30 5 29 30 18 31 18 31 19 32 19 32 20 37 20 37 20 38 20 38 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 19 39 19 39 18 39 18 -1.3909 179.7651 -85.5698 36.8555 153.9996 -0.5511 176.8621 -84.9606 37.6692 154.7417 26.8118 -94.71 146.246 -167.9937 70.4844 -48.5596 -66.8434 170.9514 54.5084 128.533 6.3279 -110.1151 -4.3172 174.2324 159.3723 -22.0781 -61.0421 60.9495 178.447 62.2496 -175.7588 -58.2612 179.7096 -58.2988 59.1988 22.3267 144.5574 -98.443 -99.0917 23.139 140.1386 140.4252 -97.3441 19.6555 -172.8297 8.3661 -51.0896 130.1062 70.1055 -108.6987 -79.8823 97.4634 160.8424 -21.8119 38.0399 -144.6143 35.854 158.9946 -83.6116 -84.4428 38.6978 156.0916 157.2778 -79.5816 37.8122 37.5696 160.0236 -83.5508 -83.633 38.821 155.2467 157.5552 -79.9909 36.4348 178.3253 -2.4098 -0.2882 178.9768 -178.7775 -0.3896 -0.1835 178.2045 0.578 179.9516 -178.6976 0.6761 0.3804 179.7578 -178.0383 1.3392 64.4228 -56.6617 -176.1491 -56.1568 -177.2412 63.2714 179.4462 58.3617 -61.1256 65.9823 -55.387 -174.7132 -54.772 -176.1413 64.5326 -179.189 59.4417 -59.8845 -0.3779 179.6445 -179.7451 0.2774 -0.0981 179.8795 -179.4694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:21,22,16,17,20,18,19,14,15,7,8,9,10,13,11,12,6,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,19.1,20.1/rA:45OOO1O1NCCCCCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s1s3s6;s2s4s6;s5;s13;s13;s1;s2;s14;s15;s18s19;s16;s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.267743 0.000000 2.263002 3.365920 0.000000 3.632534 2.263692 4.607247 0.000000 4.275403 5.133636 3.621034 5.003533 0.000000 2.370803 2.371308 2.473691 2.469675 2.891256 0.000000 3.708637 2.906398 2.828811 3.410106 2.552036 1.542315 0.000000 2.828402 3.710560 3.527261 2.843706 2.524908 1.545458 2.551044 0.000000 4.277335 4.342329 3.028247 4.759490 1.495763 2.558699 1.539574 3.001488 0.000000 4.092040 4.836407 4.177803 4.075508 1.490053 2.559675 2.715726 1.537933 2.467030 0.000000 1.370779 2.764442 1.206242 3.551639 3.385934 1.538293 2.504579 2.524930 3.053243 3.502911 0.000000 2.893496 1.369802 3.470117 1.206032 4.339333 1.537581 2.490209 2.514400 3.882905 3.734690 2.511619 0.000000 4.202997 5.868159 3.590530 5.869731 1.437098 3.623403 3.623419 3.188173 2.514629 2.473201 3.544301 5.146769 0.000000 4.209655 6.014405 3.093806 6.490010 2.498601 4.073606 4.017554 4.080874 2.906110 3.693600 3.493808 5.581218 1.409675 0.000000 4.915845 6.931894 4.786224 6.579909 2.446930 4.604000 4.820772 3.744299 3.804363 2.937378 4.578624 6.044908 1.414580 2.431343 0.000000 1.467441 4.393844 2.726259 5.019107 5.245945 3.756011 4.933114 4.170225 5.279583 5.286673 2.432624 4.280142 4.814988 4.470221 5.422399 0.000000 4.407339 1.466480 4.724070 2.733057 6.542635 3.758793 4.246010 4.942331 5.735338 6.120283 4.151857 2.434972 7.318717 7.473603 8.342494 5.399037 0.000000 4.934715 7.164352 4.031312 7.642107 3.762147 5.288501 5.384092 5.182916 4.297229 4.845132 4.496999 6.757568 2.432188 1.394380 2.795903 4.817569 8.599107 0.000000 5.539704 7.940798 5.427088 7.713550 3.726839 5.700253 6.000641 4.919869 4.943569 4.298038 5.373078 7.138344 2.433162 2.793883 1.393142 5.700522 9.354631 2.413843 0.000000 5.557867 8.054288 5.122533 8.198763 4.250438 6.001044 6.247111 5.544334 5.153105 5.098880 5.349602 7.461802 2.818534 2.425894 2.427270 5.430524 9.480852 1.397632 1.399241 0.000000 2.427580 5.591622 3.248187 5.988291 5.018440 4.389856 5.435738 4.428832 5.369529 5.221821 3.132877 5.271962 4.206649 3.781261 4.549338 1.512474 6.737820 3.764515 4.524497 4.155608 0.000000 5.622471 2.439774 5.716156 3.136447 6.935927 4.415498 4.515802 5.506223 6.039623 6.456294 5.168298 3.101464 7.934658 8.223012 8.975836 6.748902 1.513096 9.460354 10.113285 10.342724 7.998604 0.000000 4.528961 3.214744 3.916952 3.262247 3.012746 2.175728 1.108143 2.845931 2.184669 2.834753 3.464809 2.656650 4.307196 4.916677 5.367323 5.857141 4.329508 6.299284 6.652363 7.060349 6.392044 4.246936 0.000000 3.983088 2.600472 2.703714 3.803974 3.466504 2.182398 1.111639 3.510281 2.175889 3.812898 2.702922 2.747044 4.377033 4.458129 5.678457 5.060732 3.856643 5.778630 6.755970 6.809944 5.730309 4.129767 1.775248 0.000000 2.350141 4.224830 3.517622 3.448877 2.958034 2.189387 3.400830 1.110651 3.648951 2.186389 2.508833 3.128701 3.110228 3.894897 3.428221 3.492684 5.439858 4.766594 4.390921 4.985857 3.561771 6.223058 3.882722 4.253243 0.000000 3.423109 3.838228 4.452181 2.302955 3.458525 2.193245 3.201040 1.112993 3.898173 2.176420 3.350763 2.483036 4.217634 5.182985 4.600094 4.810051 4.826492 6.256062 5.781475 6.522135 5.204855 5.257680 3.166648 4.122792 1.760829 0.000000 5.371350 5.048135 4.039731 5.421646 2.096644 3.482258 2.180517 3.849797 1.114367 3.031367 4.128686 4.633931 3.210637 3.642755 4.383504 6.387473 6.344989 4.978798 5.539910 5.796876 6.457045 6.412525 2.376952 2.656246 4.605945 4.607736 0.000000 4.240878 4.566420 2.505714 5.393553 2.166623 3.028235 2.177032 3.693843 1.118707 3.359364 2.965098 4.366936 2.586711 2.386241 3.994583 4.981832 5.980265 3.711205 4.894110 4.793021 5.012858 6.441501 3.057695 2.355742 4.115134 4.691779 1.790690 0.000000 4.635242 5.793896 4.987893 4.791884 2.139126 3.507696 3.824197 2.184753 3.429464 1.113049 4.290648 4.612681 2.655763 4.021402 2.533472 5.709057 7.039853 4.948805 3.845206 4.889248 5.420240 7.409186 3.913206 4.914822 2.424484 2.596415 3.919126 4.231125 0.000000 4.897950 4.962233 4.864581 4.056062 2.109758 2.968743 2.753180 2.192957 2.689913 1.113748 4.201969 3.863221 3.371828 4.562247 3.856151 6.193131 6.129036 5.783163 5.246228 6.076931 6.264334 6.199091 2.432296 3.841334 3.091906 2.432330 2.896713 3.760991 1.778715 0.000000 4.088683 5.457852 2.437336 6.282923 2.751855 3.817238 3.555773 4.232468 2.551521 4.006557 3.134579 5.249819 2.175468 1.094687 3.428057 4.369739 6.896781 2.156491 3.888270 3.413131 3.989148 7.630022 4.542258 3.748841 4.210721 5.338961 3.292551 1.687836 4.584572 4.747200 0.000000 5.338241 7.157590 5.464366 6.470512 2.660532 4.789467 5.034921 3.657205 4.148616 2.673929 5.062670 6.117323 2.174308 3.421295 1.088198 6.018174 8.509559 3.883984 2.152093 3.409809 5.252914 9.033137 5.378508 6.013569 3.440584 4.306015 4.616878 4.592781 1.914592 3.455704 4.334081 0.000000 2.100546 4.319311 2.465507 5.422209 5.618654 4.065277 5.017533 4.805123 5.383825 5.857662 2.594849 4.533292 5.227338 4.643371 6.024723 1.104590 5.273750 4.997004 6.287870 5.828806 2.193338 6.649798 6.006007 4.906669 4.303718 5.502905 6.449897 4.909045 6.414376 6.699908 4.304522 6.717007 0.000000 1.994488 4.685821 3.711814 5.090651 6.094385 4.344956 5.673624 4.649535 6.182252 5.920080 3.232453 4.557473 5.723590 5.503669 6.199042 1.105127 5.458429 5.809337 6.461339 6.285154 2.200765 6.873917 6.499068 5.816445 3.915361 5.075449 7.289368 5.984919 6.270775 6.791681 5.455336 6.684931 1.821643 0.000000 4.351994 2.095351 5.175329 2.556372 6.935859 4.064523 4.862986 5.005803 6.331563 6.333805 4.429274 2.625174 7.636901 7.867288 8.525198 5.305795 1.104382 8.924394 9.500605 9.692445 6.678896 2.192373 4.940355 4.661080 5.366595 4.728248 7.024576 6.627000 7.138074 6.405955 7.405853 8.631156 5.331400 5.151652 0.000000 4.667477 1.989988 4.727662 3.745716 7.059077 4.338501 4.736459 5.662663 6.134607 6.826362 4.394250 3.242329 7.722148 7.678817 8.822508 5.417523 1.105953 8.735289 9.744796 9.716128 6.819478 2.200917 4.983282 4.134205 6.069904 5.698658 6.759673 6.188186 7.776334 6.915643 6.996105 9.107768 5.078602 5.495253 1.822106 0.000000 5.351667 7.536666 4.227189 8.275937 4.642882 5.900546 5.952627 6.007038 4.922781 5.786290 4.913936 7.309095 3.415916 2.150594 3.885758 5.001589 8.934657 1.089858 3.403518 2.158911 3.982222 9.857090 6.936866 6.167629 5.587220 7.096438 5.582954 4.139332 5.979947 6.700683 2.470538 4.973836 4.977150 6.012109 9.303292 8.938414 0.000000 6.322928 8.818958 6.437389 8.397009 4.593730 6.551782 6.927291 5.602017 5.908233 4.958665 6.292990 7.931793 3.418403 3.883501 2.150258 6.450628 10.202361 3.401840 1.089618 2.158257 5.206996 10.955790 7.504426 7.741086 5.011582 6.341705 6.458710 5.941725 4.298414 5.862611 4.977864 2.470594 7.126195 7.103025 10.274198 10.641143 4.304631 0.000000 6.347330 8.994221 5.971528 9.173037 5.335406 7.007507 7.297819 6.552869 6.211643 6.156902 6.252091 8.439048 3.904264 3.409822 3.410006 6.019438 10.401673 2.160424 2.160858 1.085752 4.626698 11.323952 8.133623 7.817798 5.915382 7.506998 6.840918 5.786372 5.885986 7.142674 4.307652 4.303602 6.391331 6.814102 10.582809 10.588579 2.490545 2.487526 0.000000 2.740925 5.630777 2.776205 6.167735 4.335558 4.202795 4.979455 4.302880 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9.139144 0.000000 5.874296 2.720667 5.224394 4.003416 6.911130 4.626024 4.445043 5.972450 5.843964 6.844973 5.096929 3.611594 8.199716 8.626993 9.306674 6.773829 2.182673 9.991126 10.579926 10.908540 8.041476 1.103636 4.454231 3.699819 6.633690 5.922804 6.177665 5.979176 7.880389 6.717593 8.037665 9.288226 6.358767 7.113802 3.107553 2.551406 10.439976 11.428917 11.960450 7.950965 8.560657 8.794687 1.797527 0.000000 6.575654 3.444731 6.482295 4.156274 8.113959 5.569539 5.731379 6.703250 7.236615 7.780554 6.114634 4.205008 9.460269 10.060130 10.430629 7.481281 2.168236 11.436684 11.762026 12.241560 8.876836 1.105806 5.606919 5.193209 7.274270 6.407910 7.636081 7.475953 8.725669 7.635475 9.573207 10.250812 7.181183 7.572786 2.557974 2.536100 11.973659 12.523220 13.310985 8.980247 9.295364 9.605463 1.788221 1.789280 0.000000 0.5122039 0.1592198 0.1422415 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= 253 254 254 254 254 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 80731 LenC2= 13963 LenP2D= 43607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.17D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 252 252 252 253 255 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1015.47290171069 -1015.44565790073 0.027243809962 -1015.75751804805 -0.311860147318 -1015.81905109782 -0.061533049776 -1015.92763934372 -0.108588245894 -1015.93175617529 -0.004116831575 -1015.93217609896 -0.000419923675 -1015.93232854384 -0.000152444870 -1015.93233966017 -0.000011116334 -1015.93242423592 -0.000084575751 -1015.93242337849 0.000000857427 -1015.93242502426 -0.000001645767 -1015.93242518954 -0.000000165276 -1015.93242525750 -0.000000067961 -1015.93242526443 -0.000000006933 -1015.93242526453 -0.000000000097 -1015.93242526454 -0.000000000009 -1015.93242526457 -0.000000000036 -1015.93242526 18 1.011913938161e+03 -6.290725208815e+03 2.303102107539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.95748903e-01 -6.68292931e-02 1.32218570e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008348344 -0.008052213 -0.014609792 -0.008311574 0.011200815 0.014841591 -0.021991547 0.019059261 0.062382445 0.020968075 -0.031710180 -0.056611353 0.014599810 0.016586889 -0.000108219 -0.000511515 -0.001041781 -0.000361421 0.003586956 -0.008128896 0.008198526 -0.002044808 0.002951888 -0.017230019 -0.014928477 -0.002963420 0.011062956 -0.010657489 -0.012957355 -0.004040698 0.021139544 -0.024188363 -0.046110572 -0.022345077 0.029753209 0.040218475 -0.000022288 -0.019526828 0.000885158 0.003707984 -0.003693192 0.010426555 0.000663534 -0.001628371 -0.003143536 0.010625716 0.003314167 -0.002996239 0.005117439 0.007603443 0.005564412 -0.000439472 0.006613689 0.006268819 -0.003403377 0.002209996 -0.009751549 -0.005523359 0.010686411 0.000025990 -0.010838932 0.003336150 0.001554710 0.001322967 -0.011251740 -0.002209498 0.000130199 0.001224917 -0.001766024 -0.003037013 0.000690217 -0.004297729 -0.001166810 -0.003727615 0.003771424 -0.001217407 0.000422981 0.004858417 0.004895236 0.001375971 0.001626340 0.000774221 -0.012023441 -0.010353486 0.005252735 -0.002638474 0.006387138 0.000512118 0.003866290 -0.000556070 -0.003378399 0.004663987 -0.001600978 -0.002482822 -0.002057478 -0.002530510 -0.000180984 0.002387255 -0.000258016 -0.001577751 0.006372829 0.003417389 0.002436693 -0.001275250 0.000580019 0.006048270 -0.004091112 -0.003052052 0.000631357 0.002807376 0.003295056 -0.002458512 0.000672615 -0.003928212 -0.003256777 0.005764933 -0.000494545 0.001403891 0.000332407 0.001042197 0.001572139 -0.000940587 -0.004733880 0.002109247 0.006265711 0.000610109 0.000025281 0.000595269 -0.002289127 -0.001833863 0.001326236 0.004934553 0.005736497 -0.000188618 0.001081246 0.062382445 0.012220825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1015.95615975014 -1015.95620858061 -0.000048830468 -1015.95622011545 -0.000011534841 -1015.95620760666 0.000012508789 -1015.95622219869 -0.000014592030 -1015.95622247088 -0.000000272187 -1015.95622259625 -0.000000125370 -1015.95622261904 -0.000000022790 -1015.95622261988 -0.000000000835 -1015.95622261995 -0.000000000075 -1015.95622261995 0.000000000003 -1015.95622262 11 1.010976434736e+03 -6.140893736464e+03 2.228770681215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813804 -18.804724 -18.770768 -18.760413 -14.010129 -10.038005 -10.029648 -9.963720 -9.956134 -9.949650 -9.936248 -9.931454 -9.927659 -9.913706 -9.900411 -9.899983 -9.892748 -9.891790 -9.891488 -9.888890 -9.886251 -9.882826 -1.018375 -1.006205 -0.939855 -0.930388 -0.863691 -0.769825 -0.747833 -0.707297 -0.700351 -0.693816 -0.667745 -0.659439 -0.623376 -0.603579 -0.582875 -0.581800 -0.542312 -0.527979 -0.516921 -0.508662 -0.482069 -0.481389 -0.478496 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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 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 O 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 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|44 H 1S|2S|45 H 1S|2S 1.13240 0.85927 0.94889 0.90493 1.20588 1.03550 1.17502 0.41627 0.23583 0.36414 1.13240 0.85925 0.95071 0.90269 1.02501 1.21594 1.17389 0.21104 0.42542 0.36937 1.13252 0.85915 0.97450 0.85949 1.06362 1.24502 1.07266 0.38260 0.38474 0.25814 1.13253 0.85914 0.97629 0.85474 1.24969 1.04369 1.08443 0.41544 0.29123 0.31956 1.15909 0.83115 0.80608 0.73074 1.07684 1.08264 0.93411 0.26521 0.22861 0.06248 1.17432 0.81375 0.72059 0.62301 0.85787 0.84204 0.89736 -0.00598 -0.04051 -0.05207 1.17428 0.81408 0.71951 0.68940 0.86335 0.90259 0.89615 0.12839 0.18221 0.16976 1.17427 0.81413 0.71992 0.67679 0.85366 0.95979 0.85551 0.05621 0.25171 0.14323 1.17430 0.81421 0.72782 0.66044 0.87274 0.93930 0.82693 0.12213 0.18840 0.10266 1.17429 0.81421 0.72899 0.64884 0.89081 0.89773 0.85118 0.10037 0.19025 0.12941 1.17465 0.81380 0.80317 0.27290 0.73546 0.88347 0.80807 0.14535 0.05075 0.07368 1.17464 0.81372 0.80261 0.27159 0.85638 0.80528 0.76776 0.08442 0.12648 0.10889 1.17441 0.81412 0.76789 0.30301 0.80906 0.81116 0.94705 0.02050 0.07317 -0.17287 1.17432 0.81414 0.74629 0.53374 0.86569 0.85785 0.91159 0.13119 0.16790 0.16039 1.17432 0.81415 0.74557 0.52997 0.87811 0.84637 0.90821 0.15113 0.19618 0.13331 1.17445 0.81418 0.75120 0.60800 0.91763 0.67100 0.98311 0.12952 0.04018 0.17346 1.17445 0.81418 0.75170 0.60860 0.71243 0.88539 0.97391 0.09018 0.10371 0.14339 1.17443 0.81410 0.75437 0.53378 0.85094 0.81900 0.93019 0.12966 0.14516 0.08267 1.17443 0.81413 0.75547 0.52308 0.84880 0.82138 0.92969 0.10266 0.16130 0.09606 1.17437 0.81422 0.74970 0.52477 0.87141 0.84632 0.89984 0.19519 0.21838 -0.02134 1.17423 0.81440 0.72768 0.67705 0.88815 0.89664 0.93431 0.15434 0.16932 0.22560 1.17423 0.81440 0.72779 0.67519 0.92898 0.87818 0.91223 0.22139 0.14376 0.18936 0.51456 0.25894 0.51031 0.22538 0.51210 0.23319 0.50778 0.24079 0.51326 0.27300 0.51186 0.21819 0.51733 0.25703 0.51484 0.26675 0.51936 0.23775 0.51846 0.26963 0.51034 0.25518 0.51610 0.26199 0.51039 0.25385 0.51557 0.25801 0.51708 0.26602 0.51708 0.26694 0.51633 0.26003 0.50745 0.23375 0.50864 0.26665 0.50699 0.27708 0.50836 0.24301 0.50830 0.26199 0.50680 0.27218 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.278142 -0.265730 -0.232444 -0.226751 -0.176965 0.169622 -0.539719 -0.505207 -0.428918 -0.426080 0.238701 0.188217 0.452486 -0.363082 -0.377316 -0.262725 -0.257945 -0.234299 -0.227003 -0.272858 -0.661720 -0.665495 0.226495 0.264313 0.254713 0.251425 0.213741 0.269953 0.225637 0.218409 0.242892 0.211909 0.234474 0.221910 0.235756 0.226418 0.216906 0.215984 0.223638 0.258800 0.224712 0.215927 0.248631 0.229709 0.221019 0.00000 1.09860873e+00 -1.87574448e-01 7.66924310e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7924 -0.4768 0.1949 2.8395 -121.9551 -125.1453 -128.7558 0.8703 4.4713 -10.1866 3.3303 0.1401 -3.4704 0.8703 4.4713 -10.1866 58.8405 22.0380 6.1411 -5.2841 1.8919 36.8360 -48.2858 2.8557 13.8263 -26.7995 -6291.2327 -2845.5638 -997.3143 757.3048 -110.5376 1140.5331 132.2792 -196.1968 182.2761 -1435.1968 -1245.6413 -657.0717 -34.2615 -8.7261 333.2902 0 -1015.9562226 3.778E-9 6.98E-6 2.4759909,0.1041688,-2.5801596,0.6470434,3.3243059,-7.5734903 C01 [X(C17H23N1O4)] 1.0986087 -0.1875744 0.0766924 @ -0.000007785 -0.000021390 0.000011797 -0.000003258 -0.000017594 -0.000007908 -0.000001712 -0.000003986 0.000009049 -0.000005474 -0.000009545 -0.000002097 0.000008991 -0.000011779 0.000012009 -0.000002773 0.000002329 -0.000001183 0.000017164 -0.000008891 -0.000002973 0.000005628 0.000001811 -0.000000812 -0.000007671 0.000012737 0.000001716 -0.000006938 -0.000001603 -0.000008462 0.000003667 0.000007974 -0.000036557 0.000004503 0.000013230 0.000019668 -0.000017577 0.000012633 -0.000001918 -0.000000605 0.000005720 0.000000715 0.000003432 -0.000002063 0.000004509 -0.000006939 0.000006607 -0.000007085 0.000007248 0.000000703 -0.000009312 0.000002933 0.000000612 0.000006692 -0.000003969 0.000002698 0.000006247 0.000007655 -0.000000469 -0.000000213 0.000000474 -0.000003585 0.000007001 -0.000006833 0.000007794 0.000004095 -0.000003326 0.000003410 0.000002931 0.000001167 0.000002737 0.000003265 -0.000004161 0.000002934 0.000000702 -0.000005179 -0.000002401 0.000002592 0.000002951 0.000000772 0.000003868 0.000002179 0.000002030 0.000002627 -0.000005660 0.000003903 0.000003864 -0.000000195 0.000002400 0.000006481 0.000006532 0.000004280 0.000002278 -0.000000330 -0.000001931 0.000004453 0.000001569 -0.000003407 -0.000004804 0.000000189 -0.000002687 -0.000007257 -0.000002703 -0.000005135 -0.000000901 0.000001628 -0.000000959 -0.000003796 0.000003120 0.000005996 0.000001757 -0.000001932 0.000001374 0.000005442 0.000002195 0.000003105 0.000004304 0.000005362 -0.000000164 -0.000006654 -0.000001817 0.000000067 -0.000004089 0.000007286 -0.000002211 -0.000010932 -0.000001270 -0.000003008 0.000000400 0.000001982 -0.000002093 -0.000005500 0.000000250 -0.000002955 -0.000006010 282.1861999999998 AuxInfo=1/0/N:21,22,16,17,20,18,19,14,15,7,8,9,10,13,11,12,6,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,19.1,20.1/rA:45OOO1O1NCCCCCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s1s3s6;s2s4s6;s5;s13;s13;s1;s2;s14;s15;s18s19;s16;s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000271672 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H23NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.1861999999998 0 1 AuxInfo=1/0/N:21,22,16,17,20,18,19,14,15,7,8,9,10,13,11,12,6,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,19.1,20.1/rA:45OOO1O1NCCCCCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s1s3s6;s2s4s6;s5;s13;s13;s1;s2;s14;s15;s18s19;s16;s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32479.inp" -scrdir="/scratch/" chk=000271672-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 000271672 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000369 0.000069 0.077228 0.025805 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.113677e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1885.1903960922 266 620 266 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:21,22,16,17,20,18,19,14,15,7,8,9,10,13,11,12,6,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,19.1,20.1/rA:45OOO1O1NCCCCCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s1s3s6;s2s4s6;s5;s13;s13;s1;s2;s14;s15;s18s19;s16;s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.208945 0.000000 2.328354 3.238830 0.000000 3.878067 2.328043 4.655246 0.000000 4.074491 5.115343 3.518711 4.954625 0.000000 2.416059 2.416329 2.496319 2.493676 2.795429 0.000000 3.764918 3.088168 2.837809 3.349358 2.493899 1.561580 0.000000 2.885414 3.749857 3.644229 2.878499 2.489435 1.566693 2.557119 0.000000 4.255182 4.468341 3.010291 4.743807 1.475425 2.575457 1.550995 3.045934 0.000000 4.046237 4.938945 4.208515 4.131671 1.473404 2.568480 2.710005 1.546698 2.473124 0.000000 1.393319 2.684440 1.250654 3.640540 3.225813 1.545272 2.530812 2.583582 3.036188 3.481779 0.000000 2.985015 1.389669 3.435543 1.250873 4.283276 1.547109 2.511053 2.544647 3.909946 3.799773 2.507761 0.000000 4.866098 6.372773 4.247571 6.309196 1.406471 4.086222 3.811135 3.667415 2.501041 2.540319 4.173319 5.613119 0.000000 5.748492 7.066280 4.602192 7.328400 2.465186 4.991858 4.406765 4.898572 2.884016 3.817022 4.893972 6.509230 1.431107 0.000000 5.272610 7.250662 5.181107 6.942616 2.481175 4.896475 4.953244 4.094792 3.826143 3.019075 4.930494 6.376229 1.431203 2.445960 0.000000 1.496926 4.246849 2.763268 5.278499 5.078055 3.812714 4.984613 4.300731 5.255204 5.295870 2.457501 4.350023 5.578951 6.265883 5.877909 0.000000 4.440950 1.498269 4.649628 2.776496 6.546731 3.817395 4.402968 4.989303 5.864671 6.239078 4.139793 2.462351 7.838778 8.538188 8.696606 5.340880 0.000000 6.779004 8.382838 5.715394 8.660086 3.755789 6.306982 5.809241 6.106539 4.292388 4.995636 6.069020 7.842435 2.472150 1.410145 2.815760 7.094339 9.867688 0.000000 6.387504 8.539327 6.191705 8.338081 3.764864 6.232982 6.230386 5.487053 4.969138 4.417885 6.101418 7.733726 2.470972 2.815343 1.408438 6.762656 10.005521 2.429017 0.000000 7.080284 9.063181 6.441714 9.126844 4.283160 6.858695 6.611833 6.374170 5.178704 5.259488 6.614395 8.401448 2.876959 2.459011 2.459567 7.338141 10.555117 1.413002 1.415258 0.000000 2.489334 5.527388 3.337533 6.338772 4.932841 4.534099 5.544387 4.693118 5.391702 5.331526 3.222897 5.429189 5.042594 5.655716 5.095021 1.531026 6.747120 6.229881 5.736815 6.284883 0.000000 5.685403 2.491412 5.484698 3.336191 7.017738 4.514479 4.627217 5.701437 6.131753 6.731003 5.111291 3.224067 8.360878 8.956584 9.351117 6.671255 1.530618 10.335427 10.677075 11.142564 8.002488 0.000000 4.572878 3.487908 3.923621 3.146600 2.966427 2.173113 1.105949 2.769949 2.201604 2.786376 3.478176 2.698124 4.318163 4.982500 5.391302 5.904610 4.574521 6.384960 6.704442 7.149565 6.494855 4.541088 0.000000 4.080780 2.797644 2.708009 3.710485 3.398177 2.198906 1.102961 3.519988 2.169287 3.799775 2.755300 2.737686 4.589613 4.935490 5.821987 5.134792 4.017733 6.313039 7.023092 7.253769 5.837818 4.102325 1.786075 0.000000 2.373442 4.150831 3.703571 3.459311 2.951617 2.188156 3.427094 1.101732 3.733905 2.193218 2.585518 3.093243 3.838168 5.121857 3.970484 3.650829 5.378369 6.184383 5.278598 6.272293 3.913342 6.316379 3.816223 4.293134 0.000000 3.579590 3.872132 4.545884 2.321466 3.407924 2.184343 3.110579 1.105091 3.865686 2.184013 3.420911 2.505536 4.605642 5.859745 4.947427 5.043313 4.861759 7.072692 6.341627 7.299446 5.579915 5.484588 2.965801 4.030168 1.782449 0.000000 5.356852 5.225102 4.007135 5.382849 2.151963 3.502261 2.182638 3.883472 1.115046 3.048181 4.114572 4.671979 2.907398 2.983568 4.268088 6.361584 6.520127 4.336872 5.294365 5.344433 6.467125 6.550197 2.405075 2.629810 4.679224 4.548398 0.000000 4.165514 4.601140 2.441911 5.345658 2.106949 3.002565 2.172204 3.719703 1.103527 3.338026 2.904007 4.332318 2.709813 2.707824 4.060500 4.892186 6.029921 4.024194 5.029290 5.036405 4.953954 6.385066 3.068163 2.353104 4.197064 4.651365 1.795224 0.000000 4.539896 5.856946 5.001156 4.874154 2.123459 3.497220 3.803681 2.182368 3.414417 1.099599 4.239883 4.669833 2.644861 4.040548 2.566610 5.682216 7.130261 4.994082 3.904577 4.961413 5.501958 7.701401 3.854397 4.886600 2.411032 2.654703 3.921522 4.186882 0.000000 4.908267 5.176434 4.898510 4.121865 2.120857 3.013938 2.761309 2.189950 2.691718 1.112397 4.213811 3.988315 3.194095 4.295016 3.779993 6.239267 6.353843 5.506632 5.113782 5.866559 6.389489 6.606728 2.404852 3.836739 3.076757 2.388331 2.902000 3.740838 1.768115 0.000000 5.891540 6.763047 4.368701 7.232201 2.712210 4.910810 4.051283 5.119862 2.527327 4.139240 4.838178 6.348123 2.195700 1.093442 3.446938 6.437131 8.194846 2.160885 3.908375 3.437223 6.020145 8.479413 4.640869 4.382155 5.496785 6.057016 2.417811 2.185443 4.605999 4.463816 0.000000 5.004305 7.089831 5.380597 6.513326 2.742064 4.726610 5.054761 3.642218 4.207247 2.729587 4.881554 6.093638 2.199209 3.449436 1.094737 5.709067 8.474973 3.909755 2.157659 3.437344 5.004575 9.202991 5.403990 6.016769 3.376854 4.368767 4.753380 4.590664 1.973211 3.556774 4.371930 0.000000 2.121255 4.088441 2.439594 5.571442 5.421730 4.059214 5.012116 4.880594 5.315517 5.825614 2.576161 4.511935 5.946512 6.429235 6.446192 1.104131 5.130543 7.279390 7.300432 7.697618 2.190897 6.397778 6.001485 4.925972 4.422427 5.645040 6.376082 4.786997 6.354790 6.695930 6.432313 6.427009 0.000000 2.055095 4.565443 3.751507 5.447439 5.955290 4.441620 5.766488 4.810850 6.191472 5.969290 3.277698 4.688890 6.502234 7.284183 6.679022 1.101729 5.428039 8.097921 7.568207 8.246267 2.199272 6.872725 6.596844 5.928763 4.064649 5.378127 7.301798 5.916373 6.281826 6.892580 7.495453 6.372175 1.810836 0.000000 4.552067 2.122851 5.252704 2.471151 6.862724 4.082836 4.910095 4.967508 6.382365 6.335623 4.521900 2.590055 8.167832 9.014686 8.884141 5.511200 1.104050 10.333767 10.222129 10.902281 6.924187 2.191725 4.975505 4.740610 5.267925 4.649345 7.077305 6.657045 7.119761 6.453317 8.781492 8.528494 5.490338 5.421499 0.000000 4.603869 2.053687 4.726845 3.767381 7.136458 4.448430 5.061706 5.707212 6.418514 6.975998 4.404841 3.279768 8.348078 8.960338 9.210848 5.213221 1.101369 10.239844 10.460556 10.948165 6.685764 2.197802 5.401990 4.547312 5.963211 5.710003 7.126666 6.406712 7.858373 7.199579 8.592069 9.036228 4.834812 5.235219 1.810428 0.000000 7.565240 9.015144 6.254441 9.462888 4.627746 7.077732 6.440298 7.033742 4.906629 5.944057 6.774641 8.587703 3.456207 2.164633 3.912277 7.791498 10.483727 1.096597 3.428158 2.178525 6.934863 10.881084 7.031961 6.804126 7.156840 8.009091 4.816824 4.501628 6.026836 6.383523 2.466767 5.006331 7.852244 8.830403 11.032322 10.803705 0.000000 6.923699 9.271361 7.013376 8.930512 4.641689 6.957967 7.109435 6.052139 5.940231 5.062524 6.822141 8.408136 3.455319 3.911944 2.163351 7.236988 10.712259 3.427714 1.096681 2.180381 6.117670 11.454539 7.546669 7.950833 5.712414 6.828046 6.302259 6.042851 4.360589 5.773810 5.005043 2.461847 7.879075 7.937830 10.842440 11.171754 4.342569 0.000000 8.034311 10.114369 7.401289 10.207763 5.377955 7.933483 7.692655 7.437717 6.244695 6.330714 7.624045 9.476612 3.971771 3.452491 3.452170 8.176351 11.609494 2.186763 2.187941 1.094813 7.015051 12.213048 8.235402 8.305391 7.283775 8.356434 6.369215 6.048036 5.971857 6.926355 4.339282 4.337537 8.526770 9.063433 11.960661 11.971404 2.521875 2.522479 0.000000 2.790636 5.580996 2.873336 6.460620 4.267005 4.340741 5.077169 4.569442 4.675090 4.935406 3.036619 5.461227 4.229988 4.671815 4.424050 2.183185 6.922859 5.221935 5.010573 5.394710 1.102698 8.036116 6.076603 5.358983 3.958988 5.577170 5.696671 4.124069 5.162718 5.976073 5.009451 4.549441 2.522246 3.112560 7.229242 6.915863 5.876990 5.528948 6.142108 0.000000 2.730525 5.933217 4.028478 6.343617 4.889556 4.679113 5.797736 4.468704 5.618600 5.070031 3.632177 5.596581 4.939246 5.751986 4.713588 2.184845 7.145636 6.272795 5.351014 6.111258 1.103702 8.414989 6.639993 6.271644 3.529107 5.285386 6.683410 5.362643 5.036749 6.163157 6.279365 4.429977 3.108741 2.548478 7.178803 7.205327 7.093094 5.572236 6.828529 1.793934 0.000000 3.444212 6.353802 4.137140 7.319337 5.956557 5.580361 6.555968 5.795020 6.370126 6.421260 4.195176 6.396505 5.947066 6.420110 5.938699 2.169273 7.485962 6.838054 6.399838 6.844404 1.105984 8.784101 7.538111 6.759499 4.995732 6.663409 7.424094 5.827414 6.558210 7.483679 6.778309 5.898488 2.549372 2.546276 7.676873 7.289998 7.451729 6.709088 7.454687 1.788959 1.789902 0.000000 5.862822 2.805148 5.745410 2.866585 6.694719 4.333033 4.344125 5.327091 5.874150 6.257402 5.240255 3.049974 8.080607 8.748426 9.044386 7.025386 2.182600 10.150626 10.404340 10.923977 8.267410 1.102858 4.008651 4.003852 6.063256 4.964320 6.195804 6.309479 7.206893 5.983818 8.305943 8.853281 6.887007 7.262373 2.514652 3.111230 10.739427 11.165106 12.010405 8.259186 8.567039 9.139144 0.000000 5.874297 2.720666 5.224394 4.003415 6.911131 4.626024 4.445043 5.972450 5.843963 6.844973 5.096929 3.611594 8.199716 8.626992 9.306674 6.773829 2.182673 9.991126 10.579926 10.908539 8.041475 1.103636 4.454231 3.699818 6.633690 5.922804 6.177664 5.979176 7.880388 6.717592 8.037665 9.288226 6.358766 7.113802 3.107553 2.551407 10.439976 11.428916 11.960450 7.950964 8.560657 8.794687 1.797526 0.000000 6.575655 3.444731 6.482295 4.156274 8.113960 5.569540 5.731379 6.703251 7.236615 7.780554 6.114635 4.205008 9.460268 10.060130 10.430629 7.481281 2.168236 11.436683 11.762026 12.241560 8.876836 1.105806 5.606918 5.193209 7.274270 6.407910 7.636081 7.475953 8.725669 7.635475 9.573208 10.250812 7.181183 7.572787 2.557975 2.536101 11.973659 12.523220 13.310985 8.980246 9.295364 9.605463 1.788220 1.789280 0.000000 C17H23NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:21,22,16,17,20,18,19,14,15,7,8,9,10,13,11,12,6,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,19.1,20.1/rA:45OOO1O1NCCCCCC3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s1s3s6;s2s4s6;s5;s13;s13;s1;s2;s14;s15;s18s19;s16;s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5122039 0.1592197 0.1422415 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 80731 LenC2= 13963 LenP2D= 43607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.17D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 251 252 252 253 253 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1015.48781573439 -1015.36505658239 0.122759152007 -1015.74262413965 -0.377567557262 -1015.72752669765 0.015097442001 -1015.89259336747 -0.165066669824 -1015.95545025615 -0.062856888677 -1015.95590558696 -0.000455330814 -1015.95630433641 -0.000398749445 -1015.95632230949 -0.000017973077 -1015.95626141630 0.000060893186 -1015.95625733444 0.000004081856 -1015.95626260073 -0.000005266282 -1015.95626256838 0.000000032349 -1015.95626262100 -0.000000052626 -1015.95626262320 -0.000000002193 -1015.95626262333 -0.000000000131 -1015.95626262336 -0.000000000035 -1015.95626262340 -0.000000000034 -1015.95626262 18 1.010976334452e+03 -6.140893634066e+03 2.228770640898e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284808. IVT= 234544 IEndB= 234544 NGot= 939524096 MDV= 308756237 LenX= 308756237 LenY= 308685040 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640063480. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 4.09D+02 1.27D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.48D+02 2.69D+00. 135 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 3.72D-01 9.81D-02. 135 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 8.90D-05 5.97D-04. 81 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 1.47D-08 1.42D-05. 4 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 1.87D-12 9.21D-08. 2 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 7.63D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 627 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.231 19.089 163.256 -5.892 6.978 178.314 412.918 45.155 261.417 -27.590 11.802 383.089 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5019.400S 2018-03-15T15:58:29.000+01:00 -18.81380 -18.80473 -18.77076 -18.76043 -14.01012 -10.03800 -10.02966 -9.96372 -9.95613 -9.94965 -9.93625 -9.93146 -9.92766 -9.91371 -9.90041 -9.90000 -9.89275 -9.89179 -9.89148 -9.88889 -9.88625 -9.88283 -1.01837 -1.00621 -0.93985 -0.93039 -0.86369 -0.76983 -0.74783 -0.70730 -0.70035 -0.69382 -0.66774 -0.65944 -0.62338 -0.60358 -0.58288 -0.58180 -0.54231 -0.52798 -0.51692 -0.50866 -0.48207 -0.48139 -0.47850 -0.44086 -0.43051 -0.42814 -0.42500 -0.41450 -0.40989 -0.40620 -0.39965 -0.39394 -0.38951 -0.38022 -0.37377 -0.36784 -0.36418 -0.36040 -0.35332 -0.35139 -0.34572 -0.34143 -0.33586 -0.32952 -0.32228 -0.31741 -0.30993 -0.30670 -0.30327 -0.30043 -0.29627 -0.29182 -0.28029 -0.26526 -0.25489 -0.24248 -0.23771 -0.22478 -0.21094 -0.15412 -0.05915 -0.04551 -0.02311 -0.00763 0.04012 0.04756 0.07484 0.07824 0.08834 0.09258 0.10122 0.10413 0.10597 0.10920 0.11462 0.12198 0.12438 0.12813 0.13518 0.13602 0.13969 0.14616 0.14960 0.15116 0.15524 0.16030 0.16201 0.16626 0.16744 0.17872 0.18143 0.18537 0.19004 0.19530 0.19789 0.20032 0.20159 0.21099 0.22199 0.22450 0.22553 0.23600 0.24194 0.24361 0.24721 0.25178 0.25913 0.26558 0.26752 0.27305 0.27473 0.27984 0.28675 0.29104 0.30167 0.30464 0.31001 0.31734 0.32216 0.32601 0.33962 0.34948 0.35348 0.35714 0.36075 0.36605 0.37449 0.38033 0.38626 0.38809 0.39320 0.40035 0.40795 0.41422 0.42629 0.43214 0.43800 0.43905 0.44199 0.45191 0.45246 0.45523 0.47240 0.48512 0.48805 0.49091 0.50711 0.51314 0.51565 0.52438 0.54318 0.54939 0.56103 0.56384 0.57740 0.59847 0.62307 0.63653 0.64577 0.65049 0.66700 0.69218 0.72533 0.73358 0.74325 0.77475 0.77882 0.78989 0.80887 0.82961 0.83997 0.85110 0.86425 0.87398 0.88187 0.88779 0.89707 0.91639 0.92674 0.93213 0.93927 0.94613 0.95794 0.96644 0.98825 0.99290 1.00061 1.01932 1.03006 1.03875 1.05178 1.06071 1.07140 1.07585 1.08451 1.09228 1.09887 1.10785 1.11528 1.12677 1.13978 1.14987 1.15526 1.18922 1.19345 1.21517 1.22416 1.24820 1.26666 1.29967 1.32523 1.33555 1.35697 1.39891 1.45828 1.48267 1.51808 1.65219 1.68724 1.73456 1.77193 1.79680 22.30555 22.39278 22.48403 22.49248 22.52402 22.54607 22.57281 22.57773 22.59105 22.60699 22.61642 22.65267 22.66808 22.68337 22.69952 22.70524 22.78963 31.58398 41.51436 41.52419 41.55201 41.57854 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.278086 -0.265656 -0.232400 -0.226729 -0.176979 0.169615 -0.540105 -0.505110 -0.428797 -0.426124 0.238637 0.188163 0.452519 -0.363240 -0.377198 -0.262731 -0.258019 -0.234225 -0.227003 -0.272916 -0.661675 -0.665390 0.226586 0.264402 0.254667 0.251401 0.213732 0.269923 0.225598 0.218468 0.242938 0.211892 0.234517 0.221915 0.235778 0.226437 0.216869 0.215972 0.223674 0.258791 0.224697 0.215908 0.248602 0.229676 0.221007 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 O N C C C C C C C C C C C C C C C C C -0.278086 -0.265656 -0.232400 -0.226729 -0.176979 0.169615 -0.049117 0.000958 0.054858 0.017942 0.238637 0.188163 0.452519 -0.120302 -0.165306 0.193700 0.204195 -0.017357 -0.011031 -0.049242 0.037720 0.033896 0.00000 -1.08091195e+00 2.78303903e-01 -4.17464119e-02 2.72231197e+02 1.90888344e+01 1.63255832e+02 -5.89198397e+00 6.97772125e+00 1.78313532e+02 -11.6880 -6.2300 -0.0009 -0.0006 -0.0006 2.3931 8.6990 26.7014 35.3225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.5582 26.4683 35.3034 37.0432 49.8737 57.9761 61.0270 81.4242 94.9475 115.2790 130.7571 161.4056 175.9707 204.1323 219.6403 229.5503 249.3312 258.5021 295.9785 316.4508 318.7197 329.4570 351.0582 386.9303 409.3958 415.1648 433.6647 442.3619 463.9733 507.2202 516.5344 544.8165 614.8511 632.1081 652.6014 688.2002 707.6636 718.2307 724.1803 745.9359 751.8030 792.5812 803.3909 809.7843 817.4695 819.5888 837.4806 863.3942 885.1756 926.8679 946.4021 952.9299 969.4197 973.4447 975.3608 991.7285 1012.7002 1021.7674 1023.9491 1033.9023 1066.5777 1088.6882 1090.9907 1096.1776 1100.1663 1131.4337 1143.4063 1156.5370 1157.1167 1170.4259 1176.6171 1188.0661 1199.9975 1217.6925 1241.7958 1250.0870 1276.1008 1278.4159 1283.0939 1321.1361 1330.6397 1339.1549 1347.0166 1354.1504 1354.5644 1363.5387 1380.9429 1391.1333 1392.6374 1393.2679 1448.1383 1456.9080 1457.7914 1462.5369 1462.9870 1470.4671 1476.2683 1483.9601 1484.9388 1485.2355 1497.0980 1502.2478 1575.7426 1620.6028 1620.9474 1639.5969 2901.3251 2931.1491 2993.1932 2993.6609 3011.0148 3018.6415 3029.9019 3032.2993 3045.7007 3083.8594 3086.3273 3087.7110 3088.9819 3094.2184 3095.2088 3101.4300 3119.0342 3119.6344 3121.7206 3126.2159 3146.4892 3158.5467 3170.1802 4.6735 4.2459 3.4109 4.2149 3.7778 3.0902 3.7765 3.7616 5.3010 4.5975 4.4343 2.4067 2.8351 1.4391 1.9303 1.8754 5.1604 2.3067 2.2908 2.4519 2.6714 3.5262 3.4864 4.7210 3.4560 5.7025 3.4205 3.6325 3.5044 2.8027 3.1175 5.2099 6.2510 3.2627 7.0640 1.8075 5.6852 4.6183 2.4026 3.1726 1.8845 1.8361 1.4615 2.1468 1.6184 1.7598 1.7689 1.5230 2.2510 3.2938 2.4290 1.3944 1.8747 1.5495 5.3207 2.9467 2.8461 2.0164 3.5196 2.0036 2.3364 2.3640 1.8663 2.1572 2.5827 3.5035 3.1465 1.6886 1.6752 1.1145 3.1702 3.0619 1.1433 1.2610 1.5521 1.3485 1.1204 1.1272 1.4980 1.3052 1.4247 1.4083 1.4098 1.2909 1.2730 1.3988 3.4008 1.2372 1.7129 1.4600 2.5826 1.0949 1.0912 1.0445 1.0466 1.0904 1.0814 1.0591 1.0548 1.1162 1.1597 2.2430 5.9083 6.2422 9.3374 9.8939 1.0710 1.0737 1.0363 1.0360 1.0632 1.0618 1.0594 1.0598 1.0890 1.1008 1.0975 1.0975 1.0973 1.1032 1.1028 1.0925 1.0843 1.1060 1.1065 1.0883 1.0923 1.0951 1.0980 0.0004 0.0018 0.0025 0.0034 0.0055 0.0061 0.0083 0.0147 0.0282 0.0360 0.0447 0.0369 0.0517 0.0353 0.0549 0.0582 0.1890 0.0908 0.1182 0.1447 0.1599 0.2255 0.2532 0.4164 0.3413 0.5791 0.3790 0.4188 0.4445 0.4248 0.4901 0.9111 1.3923 0.7681 1.7726 0.5044 1.6775 1.4036 0.7424 1.0401 0.6275 0.6796 0.5558 0.8294 0.6372 0.6965 0.7310 0.6689 1.0391 1.6672 1.2818 0.7460 1.0380 0.8651 2.9823 1.7075 1.7197 1.2403 2.1742 1.2619 1.5660 1.6509 1.3088 1.5272 1.8418 2.6425 2.4237 1.3307 1.3215 0.8995 2.5859 2.5464 0.9700 1.1016 1.4102 1.2416 1.0750 1.0854 1.4530 1.3422 1.4863 1.4881 1.5072 1.3947 1.3762 1.5323 3.8210 1.4107 1.9573 1.6698 3.1911 1.3693 1.3663 1.3164 1.3198 1.3892 1.3885 1.3741 1.3704 1.4507 1.5315 2.9824 8.6434 9.6591 14.4549 15.6708 5.3115 5.4350 5.4704 5.4705 5.6794 5.7004 5.7301 5.7413 5.9520 6.1678 6.1596 6.1649 6.1690 6.2229 6.2251 6.1916 6.2150 6.3416 6.3534 6.2664 6.3717 6.4367 6.5014 0.7993 0.7828 0.0404 2.2888 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