Gaussian 09 GINC-KIMIK2033 CBGUSER 000133385 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 320.2555999999998 0 1 AuxInfo=1/0/N:26,25,24,23,19,18,17,14,16,21,22,12,20,11,8,15,7,10,5,6,13,4,3,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3/rA:42OOC3C3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;;s5s6;s3;s1s6;s4;s4;s6s8;s2s9;s5;s10;s7;s10s14;s8;s11s18;s15;s13s16;s11s20;s15;s20;s23;s24s25;s9;s12;s13;s14;s16;s17;s18;s19;s21;s22;s23;s24;s1;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32431.inp" -scrdir="/scratch/" chk=000133385.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000133385 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 22 23 23 24 24 25 25 26 9 39 13 40 4 5 8 10 11 7 14 7 9 12 16 12 18 13 27 15 17 19 22 28 21 29 17 30 20 23 21 31 32 19 33 34 22 24 35 36 25 37 26 38 26 41 42 1.4278 0.9725 1.4264 0.9725 1.4305 1.4187 1.416 1.418 1.4137 1.4291 1.4069 1.4104 1.5135 1.3978 1.4774 1.3967 1.3973 1.535 1.0973 1.4395 1.4064 1.3979 1.3977 1.0895 1.4977 1.0965 1.3984 1.0868 1.4154 1.4189 1.3395 1.0826 1.0871 1.3903 1.0883 1.0883 1.3973 1.4061 1.0863 1.0907 1.3975 1.087 1.3911 1.0886 1.3855 1.0861 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 4 4 5 3 3 10 3 3 7 7 7 9 5 5 6 3 3 12 1 1 1 6 6 13 4 4 15 4 4 19 6 6 8 2 2 2 9 9 21 5 5 17 10 10 20 7 7 21 10 10 14 8 8 19 11 11 18 15 15 22 13 13 16 11 11 20 15 15 25 20 20 26 23 23 26 24 24 25 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 39 40 5 8 8 10 11 11 7 14 14 9 12 12 6 16 16 12 18 18 6 13 27 13 27 27 15 17 17 19 22 22 8 28 28 9 21 29 21 29 29 17 30 30 20 23 23 21 31 31 14 32 32 19 33 33 18 34 34 22 24 24 16 35 35 20 36 36 25 37 37 26 38 38 26 41 41 25 42 42 107.5133 107.5745 121.1293 119.2802 119.5905 121.2579 119.3425 119.3996 119.4487 116.5937 123.9563 121.3623 119.7941 118.7902 119.915 122.5748 117.5091 120.1307 120.0275 119.8417 106.9718 109.4444 107.7786 113.5287 109.1936 109.7385 120.0674 116.5126 123.4199 120.0258 120.0838 119.8904 121.1174 119.0195 119.8622 109.0825 108.8166 107.5766 112.7758 110.0262 108.423 122.1923 121.4825 116.3245 119.0552 124.3947 116.5501 121.5928 119.8743 118.5114 122.3125 121.3267 116.3607 120.6298 120.7949 118.5753 120.694 120.763 118.543 119.8565 120.6639 119.4796 123.0152 117.7639 119.2203 121.5374 119.1942 119.2684 122.2838 121.1534 116.5628 121.0891 120.5233 118.3876 119.9229 119.9438 120.1333 119.4903 120.199 120.3108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 39 39 39 40 40 40 5 5 8 8 4 4 8 8 4 4 5 5 3 3 11 11 3 3 10 10 3 3 14 14 3 3 7 7 9 9 12 12 7 7 7 12 12 12 7 7 9 9 5 5 6 6 3 3 18 18 3 3 12 12 1 1 1 6 6 6 27 27 27 4 4 17 17 4 4 15 15 4 4 22 22 4 4 19 19 2 2 9 9 29 29 5 5 30 30 10 10 23 23 10 10 20 20 7 7 31 31 8 8 33 33 15 15 24 24 15 15 22 22 15 15 37 37 20 20 38 38 23 23 41 41 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 9 9 9 13 13 13 4 4 4 4 5 5 5 5 8 8 8 8 10 10 10 10 11 11 11 11 7 7 7 7 14 14 14 14 7 7 7 7 9 9 9 9 9 9 12 12 12 12 16 16 16 16 12 12 12 12 18 18 18 18 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 22 22 22 22 21 21 21 21 21 21 17 17 17 17 20 20 20 20 23 23 23 23 21 21 21 21 19 19 19 19 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 6 13 27 9 21 29 10 11 10 11 7 14 7 14 12 18 12 18 15 17 15 17 19 22 19 22 6 16 6 16 17 30 17 30 5 16 5 16 1 13 27 1 13 27 8 28 8 28 21 31 21 31 6 28 6 28 19 33 19 33 2 21 29 2 21 29 2 21 29 20 23 20 23 14 32 14 32 18 34 18 34 20 36 20 36 16 35 16 35 16 35 10 32 10 32 22 24 22 24 25 37 25 37 13 35 13 35 11 34 11 34 11 36 11 36 26 38 26 38 26 41 26 41 25 42 25 42 24 42 24 42 -175.2395 61.3678 -57.9278 62.0374 -174.5514 -57.2827 -0.1873 179.8413 179.8237 -0.1477 -179.9522 0.4492 0.0368 -179.5619 -179.9253 0.1628 0.0856 -179.8263 179.9685 -0.1159 -0.0602 179.8554 0.046 -179.9645 -179.9259 0.0636 -0.4432 179.1686 179.1241 -1.2641 -0.428 179.2577 179.9934 -0.3209 178.0385 -1.5926 0.7285 -178.9027 -94.0665 26.7637 149.5566 83.2699 -155.8999 -33.107 -0.6125 179.062 -177.9917 1.6828 165.8444 -12.4455 -14.535 167.1751 0.2031 -179.4687 -179.8848 0.4434 -0.0755 179.9429 -179.9876 0.0307 -155.3032 83.6724 -37.5157 85.2682 -35.7562 -156.9443 -37.224 -158.2485 80.5634 0.0209 -179.9643 -179.8886 0.1262 0.1437 -179.7502 -179.9438 0.1623 0.0431 -179.9945 -179.9465 0.0159 -0.0277 179.9787 179.9618 -0.0317 -98.2554 82.0096 22.9204 -156.8146 145.0157 -34.7193 0.1367 -179.9645 -179.5643 0.3345 0.0154 179.9989 -179.9983 -0.0147 179.9933 0.0067 0.0077 -179.9788 2.8677 -177.401 -178.8199 0.9114 -0.029 -179.9922 179.9531 -0.0102 -0.0122 179.9813 -179.9959 -0.0024 0.0106 -179.991 179.9942 -0.0074 0.004 179.9975 179.9911 -0.0154 0.0015 179.9968 -179.997 -0.0017 -0.0087 179.9961 179.9979 0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 14908 LenP2D= 47598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.03D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00378 0.00590 0.01186 0.01314 0.01333 0.01556 0.01689 0.01739 0.01796 0.01810 0.01817 0.01835 0.01871 0.01885 0.01944 0.01954 0.01984 0.01992 0.02032 0.02041 0.02045 0.02062 0.02064 0.02067 0.02071 0.02107 0.02122 0.02129 0.02132 0.02147 0.02159 0.02180 0.02193 0.02206 0.02246 0.04315 0.04476 0.05493 0.06550 0.08057 0.08182 0.13382 0.14288 0.15916 0.15989 0.15998 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16022 0.16173 0.16368 0.17296 0.19353 0.21170 0.22002 0.22423 0.22626 0.22688 0.23494 0.23615 0.23915 0.24497 0.24698 0.24853 0.24937 0.25003 0.25023 0.25112 0.28117 0.30300 0.31828 0.33024 0.33421 0.33945 0.34280 0.34748 0.34896 0.34978 0.35011 0.35030 0.35158 0.35182 0.35201 0.35242 0.35299 0.35403 0.35722 0.36305 0.36846 0.37918 0.39097 0.39422 0.40432 0.40726 0.41096 0.41330 0.41819 0.42660 0.43142 0.43628 0.43793 0.44802 0.44983 0.45017 0.45326 0.45492 0.45692 0.45772 0.45844 0.46468 0.47184 0.48238 0.52847 0.53792 0.55359 RFO step: Lambda=-2.12127898D-07. 1 2 3 0.00091432 0.00000267 0.00000000 0.00000264 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 2.80750 1.87785 2.80752 1.87768 2.72601 2.72795 2.72677 2.71023 2.75097 2.72316 2.72319 2.68989 2.86505 2.65671 2.77598 2.67581 2.73573 2.93237 2.10577 2.74854 2.72104 2.73897 2.65302 2.07290 2.84636 2.10754 2.62056 2.06611 2.74075 2.70807 2.57758 2.06819 2.06655 2.60616 2.07144 2.07147 2.69581 2.71388 2.06882 2.07349 2.64232 2.06741 2.63502 2.07207 2.70207 2.07025 2.06988 1.89677 1.89669 2.10622 2.08978 2.08718 2.10492 2.08520 2.09306 2.09216 2.04747 2.14354 2.09427 2.10532 2.08196 2.08078 2.13527 2.06702 2.07798 2.08592 2.11928 1.84029 1.92875 1.90572 1.99574 1.90915 1.88289 2.09417 2.05255 2.13646 2.07912 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0.00001 0.00006 0.00004 0.00009 0.00007 -0.00003 -0.00002 -0.00006 -0.00005 0.00000 -0.00003 0.00008 0.00006 -0.00003 0.00000 -0.00004 -0.00001 0.00005 0.00002 0.00008 0.00005 2.80755 1.87794 2.80739 1.87768 2.72599 2.72815 2.72699 2.71043 2.75111 2.72322 2.72310 2.68984 2.86515 2.65669 2.77605 2.67595 2.73563 2.93252 2.10576 2.74864 2.72088 2.73886 2.65315 2.07293 2.84640 2.10772 2.62068 2.06613 2.74100 2.70797 2.57765 2.06821 2.06659 2.60631 2.07146 2.07148 2.69581 2.71387 2.06888 2.07351 2.64245 2.06743 2.63515 2.07210 2.70203 2.07029 2.06992 1.89677 1.89684 2.10623 2.08979 2.08716 2.10486 2.08524 2.09309 2.09209 2.04747 2.14361 2.09433 2.10532 2.08191 2.08088 2.13516 2.06703 2.07792 2.08584 2.11942 1.84025 1.92893 1.90598 1.99561 1.90910 1.88271 2.09411 2.05260 2.13647 2.07905 2.08612 2.11801 2.12293 2.08141 2.07864 1.94726 1.85420 1.90413 1.96835 1.87576 1.91370 2.12570 2.09009 2.06739 2.07672 2.14903 2.05744 2.14318 2.07435 2.06540 2.12948 2.08740 2.06631 2.11289 2.06488 2.10542 2.11357 2.06365 2.10597 2.08995 2.08628 2.10695 2.11962 2.05017 2.11182 2.12636 2.08314 2.07369 2.11972 2.09319 2.07028 2.11218 2.06923 2.10178 2.10212 2.09229 2.08878 2.08864 2.10255 2.09200 -3.10771 1.01041 -1.05802 1.14108 -2.99044 -0.92873 0.00011 -3.14010 3.13783 -0.00238 -3.13964 0.00715 0.00582 -3.13058 3.13912 0.00131 -0.00630 3.13907 3.13835 -0.00533 -0.00463 3.13487 0.00183 -3.14034 -3.13839 0.00263 0.00304 -3.12169 3.13913 0.01440 -0.00945 3.12804 3.13751 -0.00819 3.06844 -0.08935 -0.01157 3.11382 -1.62396 0.49843 2.61165 1.45688 -2.70392 -0.59070 0.01129 3.13148 -3.06915 0.05104 2.95100 -0.16593 -0.17385 2.99240 -0.00218 -3.12241 3.13555 0.01533 0.00035 3.13977 -3.13736 0.00205 -2.76685 1.43102 -0.68018 1.44344 -0.64187 -2.75308 -0.68429 -2.76961 1.40237 0.00325 -3.13774 -3.13615 0.00605 0.00319 -3.13606 -3.14055 0.00339 -0.00019 3.14157 -3.14119 0.00057 0.00079 -3.14092 -3.14139 0.00009 -1.71283 1.36896 0.42555 -2.77585 2.51499 -0.68641 0.00437 -3.13954 -3.13316 0.00611 0.00011 3.14128 3.14113 -0.00088 3.14145 0.00088 0.00045 -3.14011 -0.01439 -3.09408 3.10266 0.02297 -0.00091 3.14051 -3.14028 0.00114 -0.00215 3.13956 3.13987 -0.00161 0.00074 -3.14084 -3.14128 0.00032 0.00015 -3.14096 3.14073 -0.00038 -0.00013 3.14118 3.14145 -0.00043 -0.00032 3.14156 3.14079 -0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000019 0.009154 0.000914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.619927e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 22 23 23 24 24 25 25 26 9 39 13 40 4 5 8 10 11 7 14 7 9 12 16 12 18 13 27 15 17 19 22 28 21 29 17 30 20 23 21 31 32 19 33 34 22 24 35 36 25 37 26 38 26 41 42 1.4857 0.9937 1.4857 0.9936 1.4425 1.4436 1.4429 1.4342 1.4558 1.441 1.441 1.4234 1.5161 1.4059 1.469 1.416 1.4477 1.5517 1.1143 1.4545 1.4399 1.4494 1.4039 1.0969 1.5062 1.1153 1.3867 1.0933 1.4503 1.433 1.364 1.0944 1.0936 1.3791 1.0962 1.0962 1.4266 1.4361 1.0948 1.0972 1.3983 1.094 1.3944 1.0965 1.4299 1.0955 1.0953 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 13 4 4 5 3 3 10 3 3 7 7 7 9 5 5 6 3 3 12 1 1 1 6 6 13 4 4 15 4 4 19 6 6 8 2 2 2 9 9 21 5 5 17 10 10 20 7 7 21 10 10 14 8 8 19 11 11 18 15 15 22 13 13 16 11 11 20 15 15 25 20 20 26 23 23 26 24 24 25 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 39 40 5 8 8 10 11 11 7 14 14 9 12 12 6 16 16 12 18 18 6 13 27 13 27 27 15 17 17 19 22 22 8 28 28 9 21 29 21 29 29 17 30 30 20 23 23 21 31 31 14 32 32 19 33 33 18 34 34 22 24 24 16 35 35 20 36 36 25 37 37 26 38 38 26 41 41 25 42 42 108.6768 108.6721 120.6775 119.7356 119.5865 120.6033 119.4731 119.9236 119.8717 117.3116 122.8159 119.993 120.6261 119.2874 119.2198 122.3419 118.4316 119.0596 119.5143 121.4257 105.4409 110.5095 109.1899 114.3474 109.3861 107.8817 119.9873 117.6027 122.4099 119.1246 119.5276 121.3479 121.6323 119.2534 119.1034 111.5692 106.2234 109.0815 112.7814 107.4814 109.667 121.7939 119.7446 118.4611 118.9854 123.136 117.8786 122.8016 118.853 118.331 122.0083 119.593 118.3985 121.0563 118.2964 120.6473 121.096 118.2229 120.6811 119.7475 119.5423 120.7103 121.4389 117.4765 120.9945 121.8282 119.3638 118.808 121.4501 119.9294 118.6205 121.0155 118.5535 120.431 120.4447 119.8901 119.6653 119.6688 120.4804 119.8509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 39 39 39 40 40 40 5 5 8 8 4 4 8 8 4 4 5 5 3 3 11 11 3 3 10 10 3 3 14 14 3 3 7 7 9 9 12 12 7 7 7 12 12 12 7 7 9 9 5 5 6 6 3 3 18 18 3 3 12 12 1 1 1 6 6 6 27 27 27 4 4 17 17 4 4 15 15 4 4 22 22 4 4 19 19 2 2 9 9 29 29 5 5 30 30 10 10 23 23 10 10 20 20 7 7 31 31 8 8 33 33 15 15 24 24 15 15 22 22 15 15 37 37 20 20 38 38 23 23 41 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 9 9 9 13 13 13 4 4 4 4 5 5 5 5 8 8 8 8 10 10 10 10 11 11 11 11 7 7 7 7 14 14 14 14 7 7 7 7 9 9 9 9 9 9 12 12 12 12 16 16 16 16 12 12 12 12 18 18 18 18 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 22 22 22 22 21 21 21 21 21 21 17 17 17 17 20 20 20 20 23 23 23 23 21 21 21 21 19 19 19 19 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 6 13 27 9 21 29 10 11 10 11 7 14 7 14 12 18 12 18 15 17 15 17 19 22 19 22 6 16 6 16 17 30 17 30 5 16 5 16 1 13 27 1 13 27 8 28 8 28 21 31 21 31 6 28 6 28 19 33 19 33 2 21 29 2 21 29 2 21 29 20 23 20 23 14 32 14 32 18 34 18 34 20 36 20 36 16 35 16 35 16 35 10 32 10 32 22 24 22 24 25 37 25 37 13 35 13 35 11 34 11 34 11 36 11 36 26 38 26 38 26 41 26 41 25 42 25 42 24 42 24 -177.8166 58.1292 -60.3808 64.9951 -171.7295 -53.5951 0.0028 -179.9196 179.7857 -0.1366 -179.8804 0.4302 0.3363 -179.3531 179.8519 0.0703 -0.3627 179.8556 179.8043 -0.3188 -0.2737 179.6032 0.1089 -179.925 -179.814 0.1521 0.1652 -178.8761 179.8368 0.7955 -0.5623 179.206 179.7582 -0.4736 175.8107 -5.1103 -0.6496 178.4293 -93.0579 28.5401 149.6389 83.4499 -154.9521 -33.8533 0.6352 179.4205 -175.8499 2.9354 169.097 -9.4965 -9.9515 171.455 -0.1192 -178.9062 179.6581 0.8711 0.0265 179.9002 -179.7498 0.1239 -158.5363 82.0007 -38.9951 82.6943 -36.7686 -157.7644 -39.2319 -158.6949 80.3093 0.1957 -179.7671 -179.6751 0.3621 0.1961 -179.6648 -179.9302 0.2089 -0.0132 179.9962 -179.9787 0.0307 0.0499 -179.9578 -179.9848 0.0076 -98.1228 78.4595 24.3887 -159.029 144.131 -39.2867 0.2547 -179.8829 -179.5164 0.346 0.0029 179.9802 179.9677 -0.0551 179.9926 0.0565 0.0294 -179.9067 -0.8417 -177.3043 177.7588 1.2962 -0.0549 179.9355 -179.9256 0.0648 -0.1269 179.8808 179.8961 -0.0963 0.0442 -179.9556 -179.9787 0.0214 0.0087 -179.9619 179.9456 -0.0251 -0.0057 179.9763 179.9942 -0.0238 -0.0212 179.9967 179.9495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.2555999999998 AuxInfo=1/0/N:26,25,24,23,19,18,17,14,16,21,22,12,20,11,8,15,7,10,5,6,13,4,3,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3/rA:42OOC3C3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;;s5s6;s3;s1s6;s4;s4;s6s8;s2s9;s5;s10;s7;s10s14;s8;s11s18;s15;s13s16;s11s20;s15;s20;s23;s24s25;s9;s12;s13;s14;s16;s17;s18;s19;s21;s22;s23;s24;s1;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.614110 0.000000 4.923742 5.594117 0.000000 6.305491 6.935067 1.430497 0.000000 4.482250 4.846573 1.418682 2.481388 0.000000 2.364541 3.197404 2.829995 4.260198 2.458018 0.000000 3.263027 3.587918 2.459361 3.778878 1.429080 1.410391 0.000000 4.355839 5.333683 1.416034 2.456190 2.449855 2.433579 2.820545 0.000000 1.427813 2.413029 4.342557 5.772343 3.857105 1.513532 2.549892 3.804369 0.000000 7.180085 7.585247 2.482360 1.417996 2.899705 5.157337 4.328351 3.763259 6.647850 0.000000 7.035734 7.843491 2.454956 1.413695 3.761247 5.086932 4.913801 2.815806 6.552473 2.444866 0.000000 3.122757 4.244110 2.437501 3.736921 2.817789 1.397777 2.429427 1.396678 2.506452 4.919263 4.212395 0.000000 2.419559 1.426411 5.182922 6.582258 4.342248 2.549931 2.930210 4.955969 1.535048 7.226994 7.547151 3.803464 0.000000 5.628849 5.723561 2.403944 2.788230 1.406879 3.771668 2.503517 3.707683 5.052674 2.456827 4.201752 4.222872 5.254290 0.000000 8.562724 8.981896 3.794387 2.475555 4.339042 6.555353 5.767397 4.931225 8.056766 1.439532 2.833243 6.194561 8.662294 3.789948 0.000000 3.485987 3.277711 3.832743 5.029963 2.549197 2.469160 1.477388 4.296654 2.880777 5.293302 6.271156 3.759776 2.494708 3.011463 6.709244 0.000000 6.844512 7.012857 2.788300 2.401890 2.455839 4.912571 3.783439 4.204106 6.297766 1.406384 3.702306 5.066158 6.610652 1.398405 2.506049 4.409815 0.000000 5.373874 6.479235 2.436763 2.815146 3.728128 3.704343 4.217758 1.397288 4.922129 4.232933 2.423089 2.417713 6.187653 4.840551 5.093896 5.693458 5.035765 0.000000 6.629392 7.636006 2.814413 2.435241 4.232938 4.855139 5.077454 2.421784 6.186927 3.724705 1.397899 3.693415 7.367585 5.035591 4.231023 6.535680 4.837011 1.390342 0.000000 9.087864 9.677351 4.267608 2.837393 5.162550 7.096173 6.547717 5.094840 8.607226 2.460638 2.439075 6.465977 9.393130 4.916420 1.415420 7.666775 3.772594 4.861842 3.708843 0.000000 3.165222 2.378183 4.912167 6.203808 3.756445 2.848802 2.459788 5.098118 2.525747 6.574574 7.364446 4.243202 1.497673 4.328528 7.999259 1.339535 5.725071 6.459267 7.460897 8.910212 0.000000 8.401259 9.159988 3.736288 2.435788 4.916704 6.458739 6.177681 4.213426 7.936786 2.810531 1.397710 5.609925 8.889209 5.062098 2.434135 7.464198 4.215248 3.695746 2.419730 1.397293 8.618701 0.000000 9.617816 9.886047 5.009280 3.802849 5.285010 7.648636 6.694961 6.245522 9.117419 2.528454 4.249774 7.444200 9.568248 4.413849 1.418881 7.424897 3.015643 6.498659 5.646854 2.410807 8.738080 3.700293 0.000000 10.475781 11.056245 5.673183 4.243249 6.546093 8.500903 7.942210 6.457989 10.011272 3.756171 3.713263 7.840725 10.793873 6.198689 2.451678 9.027128 4.955476 6.100603 4.840477 1.406139 10.284730 2.421456 2.767409 0.000000 10.932922 11.234725 6.247743 4.940800 6.641889 8.962476 8.061329 7.394702 10.447639 3.805908 5.087146 8.659367 10.942084 5.810389 2.466648 8.820912 4.412518 7.464861 6.441991 2.799244 10.133236 4.196186 1.397489 2.398407 0.000000 11.321395 11.768681 6.526896 5.118729 7.183292 9.339771 8.610450 7.486520 10.850230 4.285324 4.874020 8.833665 11.499455 6.577190 2.846457 9.540457 5.218022 7.295783 6.105815 2.435690 10.836360 3.702009 2.409193 1.391118 1.385480 0.000000 2.049255 2.508556 4.810719 6.208318 4.567912 2.141685 3.388142 4.010360 1.097285 7.216348 6.811724 2.633877 2.167517 5.842907 8.583942 3.866099 7.013180 4.914016 6.254176 9.002483 3.435142 8.206221 9.721812 10.391551 11.014116 11.316742 0.000000 3.155561 4.489144 3.424757 4.611274 3.907220 2.149000 3.411611 2.157068 2.681589 5.880963 4.840192 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0.73735 0.66554 0.91264 0.92457 0.75109 0.17919 0.18054 0.07290 1.17426 0.81368 0.75277 0.42707 0.92658 0.93452 0.78248 -0.17723 -0.23082 0.21042 1.17424 0.81367 0.75693 0.37496 0.94749 0.93741 0.77972 -0.17498 -0.35851 0.19721 1.17431 0.81380 0.74772 0.61186 0.93519 0.94304 0.76408 0.27430 0.25313 0.25550 1.17436 0.81398 0.74192 0.61225 0.93923 0.91420 0.73596 0.20588 0.06573 0.03262 1.17432 0.81391 0.74702 0.56642 0.93291 0.94107 0.76156 0.19322 0.13376 0.24713 1.17427 0.81369 0.75140 0.44137 0.92462 0.92857 0.78482 -0.08471 -0.08883 0.21199 1.17436 0.81393 0.75519 0.52487 0.93845 0.92314 0.76655 0.03060 0.15328 0.22867 1.17432 0.81391 0.74706 0.56689 0.93322 0.94158 0.76056 0.19770 0.13117 0.24494 1.17432 0.81390 0.74857 0.57637 0.94229 0.93823 0.76028 0.19541 0.14470 0.24962 1.17432 0.81390 0.74872 0.57532 0.94191 0.93829 0.76042 0.19578 0.14078 0.24818 1.17425 0.81367 0.75663 0.40342 0.94234 0.93817 0.77757 -0.13894 -0.36175 0.19762 1.17436 0.81401 0.75252 0.50616 0.93111 0.90438 0.78010 0.04145 0.06633 0.21857 1.17430 0.81379 0.74583 0.61593 0.93538 0.93972 0.76590 0.33985 0.24890 0.25469 1.17434 0.81397 0.75063 0.54147 0.92905 0.93917 0.76095 0.03676 0.17485 0.24523 1.17433 0.81393 0.75210 0.55347 0.92695 0.94657 0.76135 0.08453 0.21032 0.24725 1.17436 0.81406 0.75396 0.51823 0.93084 0.94093 0.75972 0.03927 0.08925 0.24382 1.17436 0.81408 0.75408 0.52371 0.94958 0.92760 0.75756 0.15584 -0.04071 0.24001 0.52464 0.25854 0.51986 0.23071 0.52357 0.28095 0.52203 0.24857 0.52342 0.25144 0.52215 0.24873 0.52046 0.23165 0.52050 0.23107 0.51992 0.25487 0.51931 0.23127 0.52284 0.24826 0.52069 0.23027 0.50093 0.16451 0.50135 0.16613 0.52033 0.24503 0.52091 0.24224 -1.5381 1.0753 0.0936 1.8791 -107.2136 -129.7734 -162.8118 -8.5644 0.9254 6.5214 26.0527 3.4929 -29.5455 -8.5644 0.9254 6.5214 -131.8372 -0.3363 0.6955 18.4852 56.3501 -6.6466 11.5280 8.0839 -3.1700 -21.9982 -9023.4467 -2019.5351 -402.8688 -386.0657 103.6409 13.3147 22.3065 -6.8879 4.5772 -2090.3485 -2190.0717 -494.9862 128.1374 16.8954 -36.0719 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2555999999998 AuxInfo=1/0/N:26,25,24,23,19,18,17,14,16,21,22,12,20,11,8,15,7,10,5,6,13,4,3,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3/rA:42OOC3C3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;;s5s6;s3;s1s6;s4;s4;s6s8;s2s9;s5;s10;s7;s10s14;s8;s11s18;s15;s13s16;s11s20;s15;s20;s23;s24s25;s9;s12;s13;s14;s16;s17;s18;s19;s21;s22;s23;s24;s1;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.778868 0.000000 4.922406 5.693677 0.000000 6.306378 7.044062 1.442542 0.000000 4.466764 4.914379 1.443568 2.507934 0.000000 2.388563 3.278115 2.854898 4.297381 2.470906 0.000000 3.261947 3.640113 2.496523 3.820413 1.441034 1.423431 0.000000 4.374313 5.443809 1.442946 2.495570 2.494571 2.463643 2.873739 0.000000 1.485667 2.512007 4.368954 5.811013 3.862898 1.516121 2.546059 3.838643 0.000000 7.159123 7.669380 2.498866 1.434191 2.909201 5.184133 4.350102 3.811784 6.670105 0.000000 7.079824 7.999408 2.503316 1.455752 3.831112 5.163801 4.999596 2.874530 6.634966 2.501824 0.000000 3.148103 4.331496 2.464123 3.781878 2.843522 1.405868 2.457953 1.415977 2.521999 4.962940 4.290480 0.000000 2.496106 1.485676 5.237688 6.646613 4.373339 2.578054 2.945915 5.016694 1.551743 7.271492 7.655519 3.837845 0.000000 5.621057 5.789286 2.463632 2.841053 1.441050 3.811453 2.530612 3.789948 5.075551 2.472480 4.296771 4.283540 5.292254 0.000000 8.555679 9.083497 3.826351 2.501509 4.363628 6.601098 5.804456 4.996897 8.098532 1.454464 2.887344 6.260110 8.723268 3.808861 0.000000 3.519282 3.284779 3.859028 5.056932 2.549396 2.484989 1.468988 4.341564 2.883148 5.295049 6.343535 3.783748 2.504479 3.008061 6.721686 0.000000 6.818926 7.074263 2.835960 2.458444 2.470911 4.941399 3.798524 4.278886 6.312271 1.439914 3.799337 5.120634 6.640153 1.386738 2.536493 4.394768 0.000000 5.449192 6.646159 2.497215 2.871644 3.815302 3.791223 4.321422 1.447687 5.017095 4.305683 2.463228 2.497676 6.304980 4.960545 5.175546 5.789151 5.146490 0.000000 6.675196 7.788205 2.870962 2.504768 4.314238 4.924744 5.167664 2.461242 6.262678 3.817170 1.449401 3.755768 7.469710 5.155033 4.336642 6.616509 4.962739 1.379120 0.000000 9.115794 9.819812 4.316574 2.874224 5.216995 7.170962 6.618288 5.171981 8.683829 2.502678 2.473557 6.554651 9.490927 4.974851 1.450342 7.716004 3.840698 4.936703 3.804156 0.000000 3.221596 2.392977 4.978429 6.273066 3.796242 2.895003 2.487839 5.177665 2.546899 6.617159 7.479601 4.296853 1.506228 4.360909 8.052957 1.363998 5.746300 6.592608 7.579079 9.003256 0.000000 8.441166 9.313998 3.781863 2.470768 4.978418 6.535763 6.256908 4.278439 8.019972 2.863182 1.403917 5.694375 8.995447 5.140821 2.488324 7.526767 4.301982 3.745391 2.487755 1.426562 8.725765 0.000000 9.583069 9.954105 5.037326 3.833298 5.290476 7.676390 6.706884 6.310954 9.135011 2.539250 4.318911 7.500862 9.598940 4.396277 1.433049 7.404102 3.009615 6.590268 5.768304 2.469989 8.754443 3.778307 0.000000 10.532370 11.225667 5.752666 4.310345 6.623095 8.606909 8.036577 6.572012 10.119513 3.815390 3.782208 7.966947 10.918116 6.267051 2.493976 9.093996 5.029439 6.214042 4.975357 1.436121 10.396741 2.487985 2.828590 0.000000 10.903153 11.309620 6.278433 4.970657 6.650612 8.996904 8.077605 7.465344 10.473097 3.815694 5.150004 8.724923 10.978187 5.794112 2.469757 8.801648 4.407586 7.558231 6.566139 2.842175 10.151549 4.268737 1.398254 2.441862 0.000000 11.340895 11.899733 6.586188 5.169213 7.232842 9.416835 8.673151 7.582640 10.924732 4.324441 4.936994 8.935395 11.588099 6.611050 2.870501 9.572309 5.260937 7.399743 6.234155 2.463830 10.909948 3.765157 2.454751 1.394394 1.429875 0.000000 2.130087 2.591840 4.864902 6.280455 4.601862 2.159148 3.407111 4.063175 1.114328 7.276296 6.925287 2.663041 2.170603 5.898055 8.667329 3.875060 7.065293 5.026384 6.352305 9.119820 3.454505 8.326070 9.784741 10.545592 11.088015 11.438944 0.000000 3.204741 4.583257 3.457063 4.664082 3.940357 2.164931 3.445836 2.172369 2.708942 5.935288 4.922061 1.096930 4.160825 5.380382 7.165230 4.649276 6.190443 2.718513 4.092209 7.309998 4.929303 6.306455 8.458746 8.686376 9.634670 9.740542 2.440705 0.000000 2.561645 2.129409 6.214499 7.633777 5.354704 3.474029 3.913835 5.921960 2.165977 8.263883 8.620203 4.665794 1.115264 6.241271 9.718270 3.340933 7.604811 7.162803 8.374427 10.486933 2.154820 9.972472 10.580304 11.916388 11.964347 12.586779 2.616207 4.833019 0.000000 5.754870 5.648997 3.461470 3.934039 2.198950 4.188629 2.776829 4.684928 5.224875 3.449080 5.389764 4.943309 5.137571 1.093337 4.671797 2.674849 2.136242 5.945932 6.225984 5.936208 3.965721 6.202483 5.017428 7.162953 6.401026 7.364359 6.136078 6.025479 6.015779 0.000000 4.467157 4.179851 4.219248 5.199164 2.785864 3.466066 2.215259 4.989153 3.965865 5.136747 6.589240 4.663752 3.489597 2.681931 6.488103 1.094439 4.009055 6.419288 7.077954 7.629796 2.115457 7.643275 6.974221 8.943652 8.365969 9.268102 4.969299 5.605857 4.222870 1.992493 0.000000 7.693715 7.802221 3.929326 3.453973 3.448193 5.904528 4.664931 5.372244 7.208233 2.196471 4.690844 6.182560 7.386510 2.135752 2.773382 5.012678 1.093571 6.217067 5.946765 4.211554 6.343818 4.960664 2.682176 5.180159 4.025865 5.115912 8.009549 7.261082 8.321366 2.427892 4.417323 0.000000 5.470080 6.790824 3.479194 3.967576 4.682836 4.118916 4.938043 2.191309 5.096811 5.401700 3.462327 2.716481 6.487524 5.927732 6.247905 6.374156 6.210579 1.096157 2.155167 5.915983 7.003980 4.639906 7.669394 7.127827 8.601434 8.366841 4.893608 2.475310 7.254083 6.863838 7.120367 7.289187 0.000000 7.539248 8.715455 3.966987 3.488448 5.410358 5.903757 6.238836 3.460613 7.170611 4.689521 2.192043 4.650280 8.434247 6.220775 4.958372 7.694982 5.933410 2.155538 1.096174 4.131935 8.623628 2.708200 6.357935 5.070322 6.972028 6.420847 7.159984 4.803002 9.311702 7.299428 8.172803 6.868461 2.497220 0.000000 4.046323 2.882954 5.956034 7.187858 4.684483 3.989302 3.483970 6.248201 3.522636 7.389787 8.452242 5.391612 2.233578 5.011886 8.794303 2.144049 6.379105 7.672000 8.625922 9.834451 1.094771 9.654973 9.369820 11.199211 10.765044 11.618173 4.365332 6.006437 2.482656 4.408970 2.447359 6.834223 8.098142 9.681312 0.000000 9.128920 10.092516 4.664914 3.466118 5.950678 7.292680 7.161280 4.912762 8.736677 3.960416 2.164635 6.309442 9.801695 6.210602 3.476575 8.485466 5.399163 4.084387 2.710641 2.178892 9.640192 1.097243 4.647059 2.702572 4.892173 4.092733 8.945185 6.776291 10.761485 7.281002 8.664412 6.043714 4.794768 2.467362 10.602402 0.000000 9.451963 9.672754 5.196891 4.210301 5.145161 7.605963 6.489049 6.574509 8.999397 2.787036 4.986572 7.632342 9.303210 4.019377 2.194304 6.982501 2.690983 7.070064 6.417154 3.468946 8.322962 4.674729 1.094028 3.922270 2.148839 3.437333 9.730406 8.653243 10.259191 4.428547 6.416750 2.000746 8.165200 7.121962 8.834068 5.618737 0.000000 11.063968 11.854679 6.345525 4.929167 7.361955 9.169017 8.736896 6.974657 10.669493 4.684253 4.102729 8.389711 11.566361 7.156673 3.479608 9.881912 5.985698 6.395274 5.063015 2.184054 11.153430 2.701632 3.925035 1.096494 3.442271 2.166900 11.012369 9.003543 12.558452 8.102292 9.813613 6.221621 7.199251 4.918079 12.005082 2.451074 5.018761 0.000000 0.993715 3.890146 5.898802 7.292198 5.407232 3.262608 4.133567 5.302882 2.034748 8.140369 8.047748 4.013795 2.657955 6.523511 9.543182 4.174257 7.757990 6.321935 7.585842 10.107028 3.579974 9.415890 10.556404 11.524188 11.883731 12.333498 2.392506 3.906889 2.303892 6.572301 5.107308 8.605002 6.241508 8.413607 4.224154 10.083130 10.398137 12.047692 0.000000 3.929346 0.993624 6.240733 7.609362 5.627753 3.709313 4.357562 5.778093 2.730794 8.358708 8.439064 4.562618 2.034635 6.619629 9.762462 4.172588 7.875843 6.850569 8.067354 10.398194 3.258995 9.781833 10.708041 11.807318 12.045798 12.557885 2.412628 4.577949 2.349724 6.560814 5.120679 8.657525 6.838004 8.923065 3.731517 10.487633 10.490076 12.371876 3.877890 0.000000 11.706847 12.018215 7.195701 5.948359 7.426147 9.833245 8.825202 8.440938 11.281773 4.700414 6.221896 9.657334 11.689653 6.428959 3.459098 9.421427 5.057421 8.607431 7.647160 3.937700 10.766853 5.364258 2.163803 3.430550 1.095531 2.189823 11.943816 10.600360 12.662201 6.895744 8.883195 4.468442 9.661617 8.067255 11.299431 5.969392 2.468266 4.344186 12.675557 12.796586 0.000000 12.416020 12.981182 7.663411 6.237952 8.328133 10.501221 9.768372 8.621589 12.010687 5.419770 5.908815 9.988896 12.682366 7.691362 3.965757 10.661427 6.331799 8.359998 7.139872 3.459131 12.000610 4.652135 3.442038 2.166458 2.191670 1.095333 12.511330 10.767800 13.681933 8.419073 10.339011 6.123947 9.290349 7.215602 12.698977 4.793518 4.331653 2.505369 13.409215 13.634199 2.517284 0.000000 0.5533975 0.1101557 0.0955398 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= 277 277 277 278 278 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 14843 LenP2D= 47301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.11D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 277 277 277 277 278 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1072.84952762026 -1072.97376872235 -0.124241102091 -1073.17198252626 -0.198213803911 -1073.18683306185 -0.014850535596 -1073.19087003468 -0.004036972825 -1073.19289143789 -0.002021403213 -1073.19293388932 -0.000042451431 -1073.19299502303 -0.000061133705 -1073.19282263406 0.000172388967 -1073.19282272649 -0.000000092432 -1073.19282304380 -0.000000317304 -1073.19282347818 -0.000000434380 -1073.19282357515 -0.000000096970 -1073.19282357855 -0.000000003407 -1073.19282357889 -0.000000000335 -1073.19282357889 -0.000000000001 -1073.19282357886 0.000000000031 -1073.19282358 17 1.069511139166e+03 -6.712496643070e+03 2.462950615858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.05146696e-01 4.23061277e-01 3.68254914e-02 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009855745 0.005275469 -0.031133338 0.005501252 -0.015874623 0.031873813 0.010772623 -0.001554397 0.000169671 -0.010597517 -0.012219910 -0.000874448 -0.010736039 0.004344289 -0.000727673 -0.002897270 0.004861251 0.002210613 -0.009696619 -0.013885207 -0.004228543 -0.014707339 -0.004014824 -0.001329645 0.010374549 -0.010047821 0.004343804 0.003539066 0.002892440 0.000224140 0.028327457 0.002848868 0.000814525 -0.013567166 -0.003166135 0.001299659 0.007492872 -0.001109244 -0.007768885 0.020418443 -0.020371396 -0.000935864 -0.000804179 -0.017081323 -0.000984001 0.023144343 0.011912290 0.001738559 -0.020077148 -0.018978469 -0.001467607 0.033887362 0.029223119 0.002468527 -0.033300982 0.030106613 0.000998959 0.004073230 0.011470973 0.000717706 -0.019514591 -0.004890483 -0.000519290 -0.007271032 0.013869028 0.000614669 0.000930028 -0.012696364 -0.000705403 0.023535227 -0.001660116 0.000433135 -0.015653967 -0.023306101 -0.001643573 0.013496479 0.025813259 0.001771817 -0.002634653 0.006011887 0.012106447 -0.001247748 0.004727596 0.000155895 -0.009408539 0.002282308 -0.011743101 -0.005033242 -0.003139103 -0.000127547 0.005669202 -0.006548258 -0.001034673 0.004919452 -0.003185766 -0.000041060 -0.005175575 0.002823458 -0.000029259 0.005217591 0.002782403 0.000273671 -0.005670647 -0.004236929 0.000527351 0.001690546 0.003560644 0.000252778 -0.005556334 -0.003858746 -0.000345965 -0.000917868 0.006171305 0.000343117 -0.017603198 0.002668730 -0.006269567 -0.009909435 0.013142209 0.008652788 0.002409383 -0.005922194 -0.000285567 0.006726240 0.000959269 0.000203364 0.033887362 0.011344534 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1073.21638067633 -1073.21639896439 -0.000018288054 -1073.21639844522 0.000000519169 -1073.21639919235 -0.000000747134 -1073.21639921785 -0.000000025494 -1073.21639923136 -0.000000013516 -1073.21639923191 -0.000000000550 -1073.21639923198 -0.000000000064 -1073.21639923200 -0.000000000023 -1073.21639923 9 1.067841010094e+03 -6.656800152007e+03 2.436139704691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.766839 -18.766437 -9.964166 -9.963267 -9.920817 -9.920663 -9.920613 -9.919984 -9.919601 -9.919204 -9.918892 -9.918644 -9.918093 -9.915445 -9.910446 -9.909077 -9.908900 -9.908605 -9.908600 -9.908478 -9.908211 -9.907873 -9.907601 -9.906858 -9.906779 -9.906286 -0.938109 -0.925606 -0.816671 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1.160378 1.176488 1.182459 1.195665 1.215940 1.227773 1.230677 1.264030 1.273384 1.286580 1.292946 1.325070 1.350728 1.379401 1.386905 1.412622 1.426955 1.446589 1.460416 1.545315 1.697919 1.738883 22.242928 22.435843 22.475123 22.517254 22.537757 22.546977 22.574174 22.575948 22.625274 22.634999 22.640449 22.649097 22.670037 22.698033 22.723804 22.738410 22.764522 22.767584 22.774166 22.780072 22.795164 22.809644 22.814756 22.845601 41.500867 41.519145 29.118429 29.118286 15.959261 15.958065 15.953408 15.952794 15.952539 15.952701 15.951917 15.951679 15.952705 15.952856 15.952608 15.952159 15.953759 15.955159 15.953058 15.954861 15.953524 15.954161 15.953639 15.954225 15.954296 15.952411 15.952488 15.954839 2.433573 2.595646 1.472000 1.500907 1.534823 1.524197 1.568666 1.571025 1.613416 1.655793 1.655387 1.662160 1.729835 1.659250 1.557421 1.547410 1.437129 1.486466 1.590276 1.434694 1.529920 1.466170 1.253506 1.411098 1.473363 1.437731 1.425110 1.208651 1.397548 1.388562 1.310608 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2.152840 1.945052 1.860096 2.278929 2.213432 1.575667 1.874417 1.774043 2.092248 1.825610 1.647917 1.909873 2.322878 2.296759 2.054160 1.988450 2.064935 1.774138 1.958805 1.970513 2.283896 2.243670 2.222913 2.081048 2.267190 2.254450 2.418735 1.860035 2.406989 2.609933 2.607595 2.807200 2.794720 2.371043 2.546270 2.275344 2.315601 3.288532 2.403588 3.383044 2.388466 2.381505 2.127801 2.381441 2.355950 2.713754 2.476860 2.485434 2.159609 2.415229 2.515817 3.197188 2.645546 2.429414 2.529154 2.553742 2.739947 2.784079 2.790466 2.809082 2.879183 2.820924 2.857087 2.848764 2.832050 2.895685 2.817532 2.921836 2.936308 2.618696 2.820737 2.896914 2.787023 2.894852 2.762316 2.839859 2.797844 2.675664 2.719524 3.093972 3.032961 3.069252 2.848977 3.103122 2.961561 3.117792 3.007109 3.095348 3.102336 2.906332 3.023859 2.881005 2.939395 2.884955 2.870380 2.938262 4.891131 4.957791 57.413606 57.408903 57.409265 57.404450 57.411728 57.403123 57.399070 57.398180 57.410412 57.409149 57.400099 57.415307 57.405011 57.411811 57.406492 57.393189 57.395511 57.400948 57.402658 57.400106 57.390952 57.389780 57.393928 57.383228 105.849004 105.847806 1.067841010094D+03 PT4186.899S Sat Jul 8 17:59:01 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.404804 -0.395434 0.007484 -0.016144 0.369782 0.509529 0.093753 0.540189 -0.412037 0.386274 0.551859 -0.772930 -0.236128 -0.511321 0.142803 -0.309024 -0.511355 -0.543679 -0.537629 0.497016 -0.188994 -0.834289 -0.366403 -0.470801 -0.264447 -0.256107 0.216819 0.249431 0.195475 0.229404 0.225132 0.229117 0.247885 0.248425 0.225214 0.249418 0.228902 0.249040 0.334564 0.332523 0.234643 0.236846 0.00000 -9.92066 -9.92061 -9.91998 -9.91960 -9.91920 -9.91889 -9.91864 -9.91809 -9.91544 -9.91045 -9.90908 -9.90890 -9.90860 -9.90860 -9.90848 -9.90821 -9.90787 -9.90760 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6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13242 0.85936 0.95109 0.92188 1.04917 1.34555 1.02263 0.28603 0.53247 0.32581 1.13243 0.85937 0.95173 0.91932 1.23919 1.17605 1.00177 0.43688 0.39584 0.30368 1.17430 0.81363 0.74500 0.52207 0.91924 0.91839 0.77885 -0.08513 -0.01872 0.21644 1.17430 0.81364 0.74465 0.51868 0.91876 0.91708 0.77966 -0.07695 -0.02025 0.22020 1.17432 0.81371 0.74955 0.48024 0.92002 0.91768 0.77521 -0.13268 -0.24528 0.21885 1.17432 0.81372 0.75117 0.43114 0.89571 0.92788 0.78120 -0.18911 -0.26629 0.19849 1.17432 0.81372 0.74849 0.50311 0.91716 0.91421 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0.25075 1.17434 0.81375 0.75245 0.46281 0.92465 0.91824 0.76885 -0.13805 -0.34731 0.20372 1.17439 0.81404 0.75175 0.52695 0.92197 0.90085 0.77031 0.04347 0.06267 0.22885 1.17433 0.81384 0.74481 0.62313 0.92830 0.92952 0.76501 0.33004 0.25427 0.26065 1.17436 0.81399 0.75074 0.54627 0.92761 0.93052 0.76073 0.03262 0.16200 0.24786 1.17437 0.81397 0.75209 0.56278 0.91414 0.94224 0.75808 0.08919 0.20215 0.25164 1.17441 0.81409 0.75292 0.54146 0.92441 0.92669 0.75367 0.03423 0.09240 0.24770 1.17440 0.81413 0.75352 0.54071 0.94105 0.91256 0.75370 0.14920 -0.03250 0.24493 0.51592 0.27650 0.51598 0.23982 0.51452 0.29764 0.51905 0.25622 0.51916 0.26638 0.51922 0.25741 0.51622 0.24032 0.51618 0.24033 0.51525 0.25953 0.51564 0.23814 0.51954 0.25595 0.51668 0.23789 0.49060 0.17765 0.49093 0.17769 0.51607 0.25605 0.51605 0.25409 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 O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.426417 -0.416250 0.015935 0.010231 0.328385 0.481785 0.127662 0.506502 -0.376096 0.338770 0.524707 -0.755187 -0.222127 -0.488453 0.154603 -0.288758 -0.478929 -0.507052 -0.507018 0.466550 -0.195266 -0.823904 -0.346695 -0.460659 -0.261979 -0.251705 0.207581 0.244201 0.187841 0.224732 0.214463 0.223366 0.243455 0.243488 0.225227 0.246221 0.224506 0.245427 0.331746 0.331377 0.227880 0.229855 0.00000 -6.17814669e-01 3.78108129e-01 3.41598229e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5703 0.9611 0.0868 1.8431 -106.1972 -129.6828 -163.4447 -7.9373 1.2234 6.4504 26.9110 3.4254 -30.3365 -7.9373 1.2234 6.4504 -138.1401 -1.9092 -0.2068 22.4434 52.2477 -10.9006 4.6100 7.3306 -2.5657 -20.6872 -9096.3323 -2105.7515 -418.0123 -373.7334 125.2154 2.3314 22.2468 5.5502 1.4526 -2141.9415 -2194.3841 -521.4794 129.8344 17.8038 -42.9902 0 -1073.2163992 9.7E-9 4.573E-5 20.0077061,2.5467202,-22.5544263,-5.9011966,0.9095688,4.795715 C01 [X(C24H16O2)] -0.6178147 0.3781081 0.0341598 @ 0.000058129 0.000017780 0.000087541 0.000082474 0.000039013 -0.000109724 0.000087112 -0.000013399 -0.000007863 -0.000069948 -0.000002358 -0.000001757 -0.000005454 -0.000068707 0.000010411 0.000037037 -0.000030510 0.000001918 -0.000034981 0.000038244 0.000012470 -0.000035439 0.000094608 -0.000004685 -0.000016989 0.000046058 -0.000218762 -0.000031622 -0.000080063 -0.000002380 0.000043921 0.000079015 0.000002292 -0.000040718 -0.000039768 0.000010699 -0.000033308 -0.000036025 0.000273835 -0.000018036 0.000000605 -0.000007932 0.000024657 -0.000085479 -0.000001788 0.000020665 -0.000015348 0.000003096 0.000030421 0.000025590 0.000008296 -0.000000323 -0.000013772 -0.000007188 0.000006893 -0.000012115 -0.000003143 0.000039302 0.000109950 0.000007171 -0.000014217 -0.000019943 -0.000038497 0.000003586 -0.000027688 -0.000002645 -0.000047418 0.000007219 0.000004201 -0.000004945 -0.000003425 0.000000953 0.000038512 0.000011646 0.000006349 0.000006646 -0.000035044 0.000001471 -0.000001348 0.000006104 0.000048575 0.000002546 0.000015459 -0.000010096 -0.000028694 0.000016491 -0.000067272 0.000000267 -0.000007866 0.000008453 0.000017380 -0.000004858 -0.000002587 0.000005103 -0.000011785 0.000003868 0.000005131 0.000016766 -0.000010566 -0.000009420 0.000017457 -0.000007952 -0.000016944 -0.000010061 0.000010163 -0.000003300 0.000014854 -0.000005542 -0.000007424 -0.000005995 0.000008994 0.000006210 0.000009905 -0.000001019 -0.000042849 -0.000030328 -0.000023804 -0.000057693 -0.000013064 0.000013253 -0.000008686 -0.000021344 0.000007126 0.000013763 0.000022180 0.000004066 320.2555999999998 AuxInfo=1/0/N:26,25,24,23,19,18,17,14,16,21,22,12,20,11,8,15,7,10,5,6,13,4,3,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3/rA:42OOC3C3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;;s5s6;s3;s1s6;s4;s4;s6s8;s2s9;s5;s10;s7;s10s14;s8;s11s18;s15;s13s16;s11s20;s15;s20;s23;s24s25;s9;s12;s13;s14;s16;s17;s18;s19;s21;s22;s23;s24;s1;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000133385 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C24H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.2555999999998 0 1 AuxInfo=1/0/N:26,25,24,23,19,18,17,14,16,21,22,12,20,11,8,15,7,10,5,6,13,4,3,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3/rA:42OOC3C3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;;s5s6;s3;s1s6;s4;s4;s6s8;s2s9;s5;s10;s7;s10s14;s8;s11s18;s15;s13s16;s11s20;s15;s20;s23;s24s25;s9;s12;s13;s14;s16;s17;s18;s19;s21;s22;s23;s24;s1;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-593.inp" -scrdir="/scratch/" chk=000133385-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 000133385 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000273 0.000046 0.013992 0.002002 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.023450e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2079.6030797898 292 688 292 88 88 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 42 42 42 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 0 320.2555999999998 AuxInfo=1/0/N:26,25,24,23,19,18,17,14,16,21,22,12,20,11,8,15,7,10,5,6,13,4,3,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3/rA:42OOC3C3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;;s5s6;s3;s1s6;s4;s4;s6s8;s2s9;s5;s10;s7;s10s14;s8;s11s18;s15;s13s16;s11s20;s15;s20;s23;s24s25;s9;s12;s13;s14;s16;s17;s18;s19;s21;s22;s23;s24;s1;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.778868 0.000000 4.922407 5.693678 0.000000 6.306378 7.044062 1.442542 0.000000 4.466764 4.914379 1.443568 2.507934 0.000000 2.388563 3.278116 2.854898 4.297380 2.470906 0.000000 3.261947 3.640114 2.496523 3.820413 1.441034 1.423431 0.000000 4.374313 5.443809 1.442946 2.495570 2.494571 2.463643 2.873740 0.000000 1.485666 2.512007 4.368954 5.811013 3.862899 1.516122 2.546060 3.838643 0.000000 7.159123 7.669380 2.498865 1.434191 2.909201 5.184133 4.350102 3.811784 6.670105 0.000000 7.079824 7.999408 2.503316 1.455752 3.831112 5.163801 4.999596 2.874530 6.634967 2.501824 0.000000 3.148102 4.331496 2.464124 3.781878 2.843522 1.405868 2.457953 1.415977 2.521999 4.962940 4.290480 0.000000 2.496107 1.485676 5.237689 6.646613 4.373340 2.578055 2.945916 5.016694 1.551744 7.271493 7.655519 3.837845 0.000000 5.621057 5.789285 2.463631 2.841053 1.441049 3.811453 2.530611 3.789948 5.075551 2.472481 4.296771 4.283540 5.292254 0.000000 8.555679 9.083497 3.826350 2.501509 4.363627 6.601098 5.804456 4.996897 8.098532 1.454464 2.887344 6.260109 8.723268 3.808862 0.000000 3.519282 3.284779 3.859027 5.056931 2.549395 2.484989 1.468987 4.341564 2.883148 5.295048 6.343534 3.783748 2.504479 3.008060 6.721686 0.000000 6.818926 7.074264 2.835959 2.458443 2.470910 4.941399 3.798524 4.278885 6.312271 1.439914 3.799337 5.120633 6.640153 1.386739 2.536493 4.394768 0.000000 5.449192 6.646159 2.497215 2.871644 3.815302 3.791222 4.321422 1.447687 5.017095 4.305683 2.463228 2.497676 6.304980 4.960544 5.175546 5.789151 5.146490 0.000000 6.675196 7.788205 2.870962 2.504768 4.314238 4.924744 5.167664 2.461242 6.262678 3.817170 1.449401 3.755768 7.469710 5.155033 4.336641 6.616508 4.962738 1.379120 0.000000 9.115794 9.819812 4.316574 2.874225 5.216995 7.170962 6.618288 5.171981 8.683830 2.502678 2.473558 6.554652 9.490927 4.974851 1.450341 7.716004 3.840697 4.936703 3.804156 0.000000 3.221596 2.392978 4.978429 6.273066 3.796242 2.895003 2.487839 5.177665 2.546899 6.617159 7.479601 4.296853 1.506228 4.360908 8.052957 1.363998 5.746300 6.592607 7.579079 9.003256 0.000000 8.441165 9.313998 3.781862 2.470768 4.978418 6.535762 6.256908 4.278439 8.019972 2.863182 1.403917 5.694375 8.995447 5.140821 2.488324 7.526766 4.301981 3.745391 2.487755 1.426562 8.725765 0.000000 9.583070 9.954106 5.037326 3.833298 5.290476 7.676389 6.706884 6.310954 9.135011 2.539250 4.318911 7.500862 9.598940 4.396277 1.433049 7.404102 3.009615 6.590268 5.768304 2.469989 8.754443 3.778307 0.000000 10.532370 11.225667 5.752666 4.310345 6.623094 8.606909 8.036577 6.572012 10.119513 3.815389 3.782208 7.966947 10.918117 6.267051 2.493976 9.093995 5.029438 6.214042 4.975357 1.436121 10.396740 2.487985 2.828589 0.000000 10.903154 11.309620 6.278433 4.970657 6.650612 8.996904 8.077605 7.465344 10.473098 3.815694 5.150004 8.724923 10.978188 5.794112 2.469758 8.801647 4.407586 7.558231 6.566139 2.842176 10.151549 4.268737 1.398254 2.441862 0.000000 11.340895 11.899733 6.586187 5.169213 7.232841 9.416835 8.673150 7.582640 10.924732 4.324440 4.936994 8.935395 11.588099 6.611050 2.870501 9.572309 5.260936 7.399742 6.234154 2.463829 10.909947 3.765157 2.454750 1.394394 1.429875 0.000000 2.130087 2.591841 4.864903 6.280456 4.601863 2.159148 3.407112 4.063175 1.114329 7.276296 6.925287 2.663041 2.170604 5.898055 8.667329 3.875060 7.065293 5.026384 6.352305 9.119820 3.454505 8.326069 9.784742 10.545592 11.088015 11.438944 0.000000 3.204741 4.583257 3.457063 4.664082 3.940357 2.164931 3.445837 2.172369 2.708942 5.935288 4.922061 1.096931 4.160826 5.380382 7.165229 4.649276 6.190443 2.718512 4.092209 7.309998 4.929304 6.306455 8.458746 8.686376 9.634671 9.740542 2.440705 0.000000 2.561645 2.129409 6.214499 7.633776 5.354704 3.474029 3.913834 5.921959 2.165977 8.263883 8.620203 4.665794 1.115263 6.241270 9.718269 3.340933 7.604811 7.162803 8.374427 10.486933 2.154819 9.972471 10.580304 11.916388 11.964347 12.586778 2.616207 4.833019 0.000000 5.754870 5.648997 3.461469 3.934039 2.198950 4.188629 2.776829 4.684927 5.224875 3.449080 5.389764 4.943309 5.137572 1.093337 4.671796 2.674849 2.136242 5.945932 6.225983 5.936208 3.965721 6.202482 5.017428 7.162953 6.401025 7.364358 6.136078 6.025479 6.015778 0.000000 4.467157 4.179852 4.219248 5.199165 2.785864 3.466066 2.215259 4.989153 3.965865 5.136747 6.589240 4.663752 3.489597 2.681931 6.488103 1.094439 4.009055 6.419288 7.077954 7.629796 2.115457 7.643275 6.974221 8.943652 8.365969 9.268101 4.969300 5.605858 4.222870 1.992493 0.000000 7.693716 7.802221 3.929327 3.453973 3.448193 5.904528 4.664932 5.372245 7.208234 2.196472 4.690844 6.182561 7.386511 2.135753 2.773383 5.012679 1.093572 6.217067 5.946765 4.211554 6.343818 4.960664 2.682176 5.180159 4.025864 5.115911 8.009550 7.261083 8.321366 2.427892 4.417323 0.000000 5.470080 6.790824 3.479194 3.967576 4.682836 4.118915 4.938043 2.191308 5.096811 5.401699 3.462326 2.716481 6.487524 5.927732 6.247904 6.374155 6.210579 1.096157 2.155167 5.915983 7.003980 4.639905 7.669394 7.127827 8.601434 8.366841 4.893608 2.475310 7.254083 6.863837 7.120367 7.289187 0.000000 7.539248 8.715454 3.966987 3.488448 5.410357 5.903757 6.238836 3.460613 7.170611 4.689520 2.192042 4.650279 8.434247 6.220775 4.958371 7.694981 5.933409 2.155537 1.096173 4.131935 8.623627 2.708200 6.357934 5.070323 6.972028 6.420846 7.159983 4.803001 9.311702 7.299427 8.172803 6.868461 2.497220 0.000000 4.046323 2.882953 5.956034 7.187858 4.684483 3.989302 3.483970 6.248200 3.522636 7.389787 8.452242 5.391611 2.233578 5.011886 8.794302 2.144049 6.379105 7.672000 8.625921 9.834450 1.094771 9.654972 9.369819 11.199210 10.765043 11.618172 4.365332 6.006437 2.482656 4.408970 2.447359 6.834223 8.098141 9.681311 0.000000 9.128921 10.092516 4.664914 3.466118 5.950678 7.292680 7.161280 4.912762 8.736677 3.960416 2.164635 6.309442 9.801696 6.210602 3.476574 8.485465 5.399162 4.084387 2.710641 2.178892 9.640192 1.097243 4.647058 2.702572 4.892173 4.092732 8.945185 6.776291 10.761485 7.281001 8.664412 6.043714 4.794769 2.467363 10.602402 0.000000 9.451963 9.672754 5.196891 4.210302 5.145161 7.605963 6.489048 6.574510 8.999397 2.787036 4.986572 7.632342 9.303210 4.019377 2.194305 6.982501 2.690983 7.070064 6.417154 3.468946 8.322961 4.674730 1.094029 3.922270 2.148839 3.437333 9.730406 8.653244 10.259190 4.428547 6.416750 2.000745 8.165200 7.121963 8.834068 5.618737 0.000000 11.063968 11.854679 6.345524 4.929166 7.361955 9.169017 8.736895 6.974656 10.669493 4.684252 4.102729 8.389710 11.566361 7.156673 3.479607 9.881911 5.985697 6.395274 5.063014 2.184053 11.153430 2.701632 3.925034 1.096494 3.442271 2.166900 11.012368 9.003543 12.558452 8.102291 9.813613 6.221620 7.199250 4.918078 12.005081 2.451073 5.018761 0.000000 0.993715 3.890146 5.898803 7.292199 5.407232 3.262608 4.133567 5.302882 2.034748 8.140370 8.047748 4.013795 2.657955 6.523511 9.543182 4.174257 7.757990 6.321936 7.585843 10.107028 3.579974 9.415890 10.556404 11.524188 11.883731 12.333498 2.392506 3.906890 2.303892 6.572301 5.107308 8.605003 6.241508 8.413607 4.224154 10.083131 10.398137 12.047692 0.000000 3.929345 0.993625 6.240733 7.609362 5.627753 3.709313 4.357562 5.778093 2.730794 8.358708 8.439064 4.562617 2.034635 6.619628 9.762461 4.172588 7.875844 6.850568 8.067353 10.398194 3.258996 9.781832 10.708041 11.807318 12.045798 12.557884 2.412627 4.577949 2.349725 6.560814 5.120679 8.657525 6.838004 8.923064 3.731517 10.487633 10.490076 12.371876 3.877890 0.000000 11.706847 12.018215 7.195700 5.948358 7.426146 9.833244 8.825201 8.440937 11.281773 4.700414 6.221896 9.657333 11.689653 6.428959 3.459099 9.421427 5.057421 8.607430 7.647160 3.937699 10.766852 5.364258 2.163802 3.430550 1.095531 2.189823 11.943816 10.600360 12.662200 6.895743 8.883195 4.468441 9.661617 8.067255 11.299431 5.969391 2.468266 4.344186 12.675557 12.796586 0.000000 12.416020 12.981182 7.663410 6.237952 8.328132 10.501221 9.768371 8.621589 12.010687 5.419770 5.908815 9.988896 12.682366 7.691362 3.965757 10.661426 6.331799 8.359997 7.139871 3.459131 12.000610 4.652135 3.442037 2.166458 2.191671 1.095333 12.511330 10.767799 13.681932 8.419073 10.339010 6.123947 9.290348 7.215601 12.698976 4.793517 4.331653 2.505369 13.409214 13.634199 2.517284 0.000000 C24H16O2 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 0 320.2555999999998 AuxInfo=1/0/N:26,25,24,23,19,18,17,14,16,21,22,12,20,11,8,15,7,10,5,6,13,4,3,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3/rA:42OOC3C3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;;s5s6;s3;s1s6;s4;s4;s6s8;s2s9;s5;s10;s7;s10s14;s8;s11s18;s15;s13s16;s11s20;s15;s20;s23;s24s25;s9;s12;s13;s14;s16;s17;s18;s19;s21;s22;s23;s24;s1;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5533975 0.1101557 0.0955398 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= 17766 NPrTT= 92400 LenC2= 14843 LenP2D= 47301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.11D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 277 277 277 277 278 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1072.90283233422 -1073.01565312996 -0.112820795736 -1073.18933219414 -0.173679064184 -1073.20832226891 -0.018990074771 -1073.21286663590 -0.004544366987 -1073.21647704177 -0.003610405873 -1073.21653936661 -0.000062324837 -1073.21658329744 -0.000043930830 -1073.21640052348 0.000182773962 -1073.21640094231 -0.000000418830 -1073.21640090804 0.000000034272 -1073.21640147560 -0.000000567557 -1073.21640150150 -0.000000025907 -1073.21640150261 -0.000000001106 -1073.21640150278 -0.000000000173 -1073.21640150288 -0.000000000097 -1073.21640150282 0.000000000060 -1073.21640150 17 1.067840997400e+03 -6.656800193475e+03 2.436139714782e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 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= 42778 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589361. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 3.32D+03 4.75D+01. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 7.55D+02 5.05D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 6.05D+00 1.88D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 2.62D-03 2.84D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 107 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 3.99D-07 4.70D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 20 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 1.07D-10 5.55D-07. 2 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.70D-14 9.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 633 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 333.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 593.216 2.581 288.310 2.420 8.466 117.588 1386.335 61.358 695.719 11.050 27.062 194.488 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5505.300S Sat Jul 8 18:25:37 2017 -18.76684 -18.76644 -9.96417 -9.96327 -9.92082 -9.92066 -9.92061 -9.91998 -9.91960 -9.91920 -9.91889 -9.91864 -9.91809 -9.91544 -9.91045 -9.90908 -9.90890 -9.90860 -9.90860 -9.90848 -9.90821 -9.90787 -9.90760 -9.90686 -9.90678 -9.90629 -0.93811 -0.92561 -0.81667 -0.79298 -0.76952 -0.75659 -0.73929 -0.71034 -0.70804 -0.67979 -0.67924 -0.67580 -0.64907 -0.63678 -0.59097 -0.58129 -0.57302 -0.55890 -0.55253 -0.53857 -0.51274 -0.48811 -0.48146 -0.47269 -0.46851 -0.46133 -0.45334 -0.44910 -0.42844 -0.42092 -0.41406 -0.41277 -0.39678 -0.38900 -0.37970 -0.37582 -0.37396 -0.37253 -0.35718 -0.35581 -0.35351 -0.34775 -0.34302 -0.34106 -0.32317 -0.32254 -0.31414 -0.30411 -0.30251 -0.30065 -0.28941 -0.27966 -0.27662 -0.27573 -0.25217 -0.24569 -0.23669 -0.23035 -0.21924 -0.21326 -0.20715 -0.17068 -0.09855 -0.06498 -0.06004 -0.04386 -0.01997 -0.01564 0.01381 0.03504 0.04524 0.05537 0.07649 0.08881 0.09432 0.10011 0.10489 0.10534 0.11151 0.11778 0.12064 0.12236 0.13048 0.13425 0.14001 0.14407 0.15390 0.16155 0.17032 0.17840 0.18076 0.18558 0.18999 0.19468 0.20362 0.20993 0.21199 0.21989 0.22344 0.22441 0.23166 0.23893 0.24768 0.25021 0.25435 0.26149 0.26879 0.27332 0.27563 0.27943 0.28243 0.29174 0.29529 0.30080 0.30395 0.30543 0.30979 0.31436 0.32546 0.32889 0.33540 0.33747 0.33904 0.34020 0.34284 0.34784 0.35174 0.35502 0.35848 0.36094 0.36626 0.37059 0.37386 0.37875 0.37997 0.38593 0.39017 0.39273 0.39939 0.40479 0.40855 0.40927 0.41639 0.41810 0.42330 0.43077 0.43681 0.44391 0.44539 0.45650 0.46105 0.46788 0.48100 0.48918 0.49125 0.49646 0.49884 0.51200 0.51984 0.52460 0.53074 0.54279 0.55215 0.55759 0.56686 0.58160 0.59017 0.59675 0.60415 0.61003 0.61528 0.62060 0.62747 0.63205 0.63534 0.65354 0.66821 0.67207 0.68066 0.68976 0.69095 0.70184 0.70721 0.72182 0.75346 0.76867 0.77992 0.79083 0.80303 0.81377 0.81948 0.84548 0.85018 0.86948 0.89139 0.91205 0.92708 0.93454 0.93918 0.95508 0.96465 0.97085 0.97545 0.98229 0.99209 0.99616 1.00304 1.00748 1.01831 1.03020 1.03175 1.06679 1.07680 1.09244 1.10305 1.11524 1.12337 1.15158 1.16038 1.17649 1.18246 1.19566 1.21594 1.22777 1.23068 1.26403 1.27338 1.28658 1.29294 1.32507 1.35073 1.37940 1.38690 1.41262 1.42695 1.44659 1.46042 1.54532 1.69792 1.73888 22.24293 22.43584 22.47512 22.51725 22.53776 22.54698 22.57417 22.57595 22.62527 22.63500 22.64045 22.64910 22.67004 22.69803 22.72380 22.73841 22.76452 22.76758 22.77417 22.78007 22.79516 22.80964 22.81476 22.84560 41.50087 41.51914 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 O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.426414 -0.416249 0.015930 0.010225 0.328378 0.481782 0.127664 0.506508 -0.376097 0.338776 0.524704 -0.755188 -0.222132 -0.488450 0.154599 -0.288757 -0.478930 -0.507053 -0.507015 0.466546 -0.195266 -0.823899 -0.346692 -0.460656 -0.261979 -0.251704 0.207582 0.244202 0.187842 0.224732 0.214464 0.223366 0.243455 0.243488 0.225228 0.246220 0.224506 0.245427 0.331746 0.331377 0.227881 0.229855 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C C C C C C C C C C C C C C C -0.094668 -0.084871 0.015930 0.010225 0.328378 0.481782 0.127664 0.506508 -0.168515 0.338776 0.524704 -0.510986 -0.034290 -0.263718 0.154599 -0.074294 -0.255564 -0.263598 -0.263528 0.466546 0.029962 -0.577679 -0.122186 -0.215230 -0.034098 -0.021849 0.00000 -6.18133919e-01 3.77807567e-01 3.16273883e-02 5.93216009e+02 2.58065372e+00 2.88309951e+02 2.42046295e+00 8.46550880e+00 1.17588017e+02 -8.7526 -7.9648 -0.0004 -0.0001 0.0008 0.4571 34.6228 42.4935 64.8083 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.5584 42.4269 64.8027 85.4087 114.0691 137.1344 161.7077 180.5355 212.1794 218.2257 231.9369 258.2369 265.1688 277.2323 284.3477 314.7552 333.4004 372.2799 399.1182 400.7068 410.7807 455.5018 464.0610 488.0908 498.5286 516.1806 527.5514 537.9648 548.2720 551.1546 555.7221 574.0384 619.7405 633.3407 637.8907 679.4502 686.4173 689.4918 734.0391 758.1205 775.4610 787.0457 794.4553 815.6666 820.5140 842.0453 856.3077 865.8370 868.4513 870.8629 878.1455 900.9522 915.7634 940.4600 949.6236 960.1116 968.4737 973.1813 980.3708 986.6249 991.4785 999.0975 1026.9563 1035.2794 1058.4736 1099.8437 1122.5394 1145.8736 1163.5756 1172.1236 1172.7582 1179.5646 1187.8974 1206.0576 1214.5974 1242.6502 1261.4215 1270.0127 1280.9842 1290.5477 1302.3415 1321.9438 1328.9950 1343.4569 1353.3883 1393.2136 1397.9135 1406.3882 1416.9252 1418.3618 1425.7604 1444.0586 1447.9383 1471.5697 1480.4081 1497.0306 1523.8386 1562.5058 1577.7618 1596.1576 1611.4478 1624.2008 1631.5619 1644.8258 2914.3056 2923.8059 3117.8060 3120.0801 3122.3372 3122.6720 3133.8014 3136.5126 3144.9495 3146.0326 3152.6869 3164.0546 3166.4968 3173.1507 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0.3920 0.4920 0.5055 0.7841 0.6712 0.7129 0.8951 0.6437 0.7778 0.7430 0.8396 0.7716 1.1993 1.4599 1.4977 1.3236 1.2219 1.0202 0.6713 0.4392 0.8094 1.5993 0.8515 1.6092 0.5809 2.3990 0.7702 1.0836 2.2264 0.8277 2.1329 1.5338 1.1639 1.1533 3.0556 0.7999 0.9918 1.3328 0.8008 0.8378 0.8191 2.1259 2.3003 1.8609 1.7065 1.4416 2.0706 1.2864 1.0203 0.9192 0.8839 0.9264 1.0085 1.0928 1.1957 1.5449 1.6837 1.5844 1.1753 2.1141 1.6874 2.5558 3.2619 2.2924 1.8977 2.0971 5.1923 3.9583 2.9666 3.1008 7.9905 3.9454 4.8660 4.2143 5.2386 6.9335 5.6551 8.5584 11.0471 9.3734 10.0805 10.4563 10.8241 11.3743 5.4177 5.4631 6.2442 6.2397 6.2587 6.2468 6.2955 6.2919 6.4008 6.3465 6.3937 6.4829 6.4884 6.4954 7.7644 7.7706 1.1721 0.1111 0.1273 0.0632 0.2849 1.2535 5.7054 3.0259 3.6118 3.5849 110.1629 15.8634 68.6698 136.8296 2.2074 3.5908 15.4418 2.0240 0.2675 2.1801 6.3794 4.5024 0.1128 4.4800 1.3925 1.4022 0.0848 5.3305 2.6534 9.5169 1.9022 12.1157 9.5677 1.3052 4.0972 9.3159 23.6803 5.1025 29.4402 64.7890 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