Gaussian 09 GINC-KIMIK2034 CBGUSER 000290635 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.2154999999998 0 1 AuxInfo=1/0/N:22,23,21,19,20,17,18,5,11,12,16,15,6,8,7,13,14,10,9,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:39OON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s4s7;s6;s8;s1s11;s2s12s13;s10;s3s4;s15;s15;s17;s18;s19s20;s1;s2;s5;s5;s11;s12;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17004.inp" -scrdir="/scratch/" chk=000290635.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 000290635 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 10 11 11 12 12 13 15 15 16 17 17 18 18 19 19 20 20 21 22 22 22 23 23 23 13 22 14 23 9 16 10 16 6 7 24 25 8 11 9 10 9 12 15 13 26 14 27 14 17 18 28 19 29 20 30 21 31 21 32 33 34 35 36 37 38 39 1.3695 1.4516 1.3876 1.4486 1.3455 1.3802 1.3802 1.3538 1.5132 1.505 1.1088 1.1076 1.4222 1.3857 1.4425 1.3912 1.4666 1.3926 1.4807 1.4097 1.0883 1.3978 1.0895 1.4256 1.4038 1.4034 1.102 1.3969 1.0889 1.3975 1.0909 1.3991 1.0888 1.3984 1.0891 1.0888 1.0959 1.0953 1.0953 1.0973 1.0941 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 9 10 6 6 6 7 7 24 5 5 8 5 5 9 6 6 9 3 3 7 4 4 7 6 6 13 8 8 14 1 1 11 2 2 12 10 10 17 3 3 4 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 1 1 34 34 35 2 2 2 37 37 38 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 22 22 22 23 23 23 23 23 23 22 23 16 16 7 24 25 24 25 25 8 11 11 9 10 10 9 12 12 7 8 8 7 15 15 13 26 26 14 27 27 11 14 14 12 13 13 17 18 18 4 28 28 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 118.6261 117.0955 115.0561 118.5401 102.994 111.9134 111.713 111.6908 112.216 106.4479 110.7648 128.6892 120.546 109.8169 132.1998 117.9747 107.9997 121.6127 130.3875 122.8589 128.7165 108.4235 119.5353 116.8535 123.6094 118.4309 122.3905 119.1785 118.1304 119.5356 122.3339 111.9437 127.3604 120.6959 124.4911 114.9248 120.5841 119.9903 119.9423 120.0668 126.0317 116.4787 117.4895 119.783 120.1256 120.0852 119.7759 119.8135 120.4072 120.175 119.8584 119.9661 120.1751 119.7928 120.0312 120.0162 119.9771 120.0058 101.7234 109.9985 110.0034 111.8338 111.8324 111.074 101.5827 110.4322 110.4397 111.0122 111.022 111.9054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 13 13 13 23 23 14 14 14 16 16 9 9 16 16 10 10 7 7 24 24 25 25 6 6 24 24 25 25 5 5 11 11 5 5 8 8 5 5 10 10 5 5 9 9 6 6 12 12 6 6 9 9 4 4 7 7 6 6 26 26 8 8 27 27 1 1 11 11 10 10 18 18 10 10 17 17 15 15 29 29 15 15 30 30 17 17 31 31 18 18 32 32 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 13 13 22 22 22 14 14 23 23 23 9 9 16 16 10 10 16 16 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 11 14 34 35 36 12 13 37 38 39 7 8 4 28 7 15 3 28 8 11 8 11 8 11 9 10 9 10 9 10 9 12 9 12 13 26 13 26 3 8 3 8 4 15 4 15 3 7 3 7 14 27 14 27 17 18 17 18 1 14 1 14 2 13 2 13 2 12 2 12 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 33 179.8605 -0.1773 -179.9418 61.39 -61.2732 -0.2498 179.7678 -179.9087 62.255 -62.0579 -0.4347 179.1206 0.1262 -179.8173 -0.6076 179.8609 0.3987 -179.6583 -0.014 179.9074 120.097 -59.9816 -120.6485 59.2729 0.2237 179.1019 -120.0404 58.8378 120.5132 -60.6086 -0.195 179.9182 179.8762 -0.0106 -179.8982 0.1456 0.0165 -179.9397 179.2836 -0.3507 0.2246 -179.4097 -178.486 1.0121 0.319 179.8171 -179.2705 0.3358 0.603 -179.7908 -0.0064 179.9898 -179.8651 0.1312 -128.063 51.6571 52.4265 -127.8534 179.959 -0.006 -0.0834 179.9516 -179.9646 0.0169 0.0393 -179.9792 0.013 -179.9701 179.9722 -0.011 -179.4814 1.4214 0.7988 -178.2984 179.2479 -1.425 -1.0322 178.295 -0.045 -179.8009 179.0526 -0.7033 0.5127 -179.8425 -178.8103 0.8345 -0.4745 179.8642 179.2811 -0.3802 0.2394 179.9005 -179.4046 0.2566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12087 LenP2D= 38369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.99D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00102 0.00492 0.00912 0.00989 0.01136 0.01405 0.01579 0.01712 0.01812 0.01873 0.01933 0.01951 0.01959 0.02034 0.02045 0.02081 0.02090 0.02094 0.02104 0.02111 0.02120 0.02126 0.02137 0.02151 0.02218 0.02282 0.02393 0.02746 0.04232 0.05342 0.07050 0.08622 0.08972 0.09917 0.09985 0.10555 0.10614 0.14213 0.15606 0.15762 0.15881 0.15949 0.15994 0.16001 0.16004 0.16008 0.16035 0.16080 0.16101 0.16257 0.16461 0.21750 0.21951 0.21988 0.23003 0.23193 0.23605 0.23825 0.23895 0.24345 0.24847 0.24965 0.25074 0.25189 0.26076 0.29284 0.30333 0.30717 0.31693 0.32750 0.32875 0.33504 0.33900 0.34008 0.34062 0.34216 0.34348 0.34405 0.34519 0.34763 0.34929 0.34949 0.34966 0.35003 0.35040 0.35371 0.36095 0.37000 0.37853 0.38984 0.39823 0.40486 0.41517 0.41724 0.42278 0.44065 0.44552 0.45289 0.45396 0.45856 0.45929 0.46575 0.47439 0.48072 0.49355 0.51105 0.53376 0.54410 0.63575 0.67862 RFO step: Lambda=-2.05805614D-08. 1 2 3 0.00123640 0.00000126 0.00000000 0.00000111 0.00000003 0.00000003 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 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 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 2.64668 2.79476 2.65617 2.77157 2.57881 2.58989 2.63134 2.55757 2.88159 2.88305 2.09343 2.09349 2.68235 2.65111 2.71563 2.67818 2.76773 2.66476 2.82108 2.67606 2.06801 2.66763 2.06552 2.72127 2.69026 2.69191 2.06927 2.66664 2.06091 2.66091 2.06610 2.67044 2.07077 2.67445 2.07056 2.07068 2.07979 2.07955 2.09157 2.07837 2.09112 2.09175 2.08568 2.04604 1.98023 2.07951 1.80101 1.94793 1.94487 1.95261 1.95282 1.86645 1.92379 2.27050 2.08888 1.89828 2.33253 2.05237 1.89174 2.12405 2.26734 2.16963 2.20360 1.90996 2.06218 2.01072 2.21028 2.09117 2.14321 2.04880 2.07213 2.08089 2.13001 2.01537 2.17022 2.09495 2.15932 2.02887 2.09472 2.15494 2.06739 2.06085 2.22244 2.02904 2.03170 2.10877 2.11106 2.06336 2.11270 2.05246 2.11802 2.10205 2.08655 2.09459 2.09935 2.08925 2.09458 2.08264 2.09933 2.10122 1.82309 1.93959 1.92521 1.93781 1.91789 1.91847 1.83413 1.93786 1.94271 1.91707 1.91665 1.91404 2.39830 -0.82157 -3.02848 1.16389 -0.96844 0.02983 -3.08653 3.11040 1.03865 -1.09902 0.00098 -3.13871 -0.00032 3.14104 0.00119 -3.14147 -0.00078 3.14105 -0.00033 -3.13473 2.09923 -1.03518 -2.09859 1.05019 0.00050 -3.13904 -2.09585 1.04779 2.09331 -1.04623 0.00004 3.13053 3.13530 -0.01740 -3.14089 0.00190 0.00847 -3.13193 -3.14047 -0.00051 -0.00055 3.13941 3.13882 -0.00157 -0.00058 -3.14097 3.14022 0.00030 0.01094 -3.12898 0.00085 -3.12183 3.12871 0.00602 3.13686 -0.00427 -0.00590 3.13615 3.08317 0.01623 -0.05956 -3.12650 -3.09145 0.02401 0.03068 -3.13705 0.02456 -3.09279 3.08451 -0.03284 -3.14118 0.00054 -0.00004 -3.14151 3.14127 -0.00008 0.00012 -3.14124 0.00006 -3.14113 3.14153 0.00034 -0.00020 3.14148 3.14115 -0.00035 -0.00014 -3.14142 3.14105 -0.00023 0.00021 3.14149 -3.14147 -0.00020 -0.00006 -0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00004 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00011 -0.00002 0.00000 0.00000 -0.00001 0.00004 -0.00004 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 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0.00014 0.00009 0.00001 -0.00007 -0.00015 0.00001 0.00005 -0.00010 -0.00006 0.00008 0.00003 0.00016 0.00011 0.00000 0.00000 -0.00004 -0.00003 -0.00004 -0.00005 0.00001 0.00000 -0.00016 -0.00015 0.00007 -0.00005 0.00004 -0.00007 0.00000 0.00004 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00018 -0.00009 -0.00001 0.00000 0.00000 0.00003 -0.00005 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00003 -0.00002 0.00005 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00009 -0.00006 -0.00004 -0.00001 0.00005 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00009 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00002 0.00038 0.00039 0.00020 0.00021 0.00019 -0.00034 -0.00040 0.00047 0.00048 0.00047 -0.00006 0.00006 0.00000 -0.00004 0.00006 0.00004 -0.00001 0.00004 0.00004 0.00004 0.00009 0.00009 0.00009 0.00008 0.00001 -0.00008 -0.00004 -0.00013 -0.00006 -0.00015 -0.00008 -0.00008 -0.00007 -0.00007 0.00001 0.00007 0.00000 0.00007 0.00005 -0.00006 0.00012 0.00001 -0.00002 0.00000 -0.00011 -0.00009 -0.00002 0.00009 -0.00002 0.00009 0.00007 0.00016 0.00007 0.00016 0.00038 0.00048 0.00036 0.00046 0.00009 0.00007 0.00003 0.00001 -0.00006 0.00000 -0.00015 -0.00009 -0.00003 -0.00009 -0.00002 -0.00007 0.00012 0.00017 0.00003 0.00007 -0.00013 -0.00010 -0.00003 -0.00001 0.00001 0.00001 -0.00004 -0.00004 0.00001 0.00004 -0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00003 -0.00019 -0.00016 0.00007 -0.00005 0.00003 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00004 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00029 -0.00011 -0.00002 0.00000 -0.00001 0.00007 -0.00009 0.00003 -0.00004 0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00004 -0.00002 0.00003 0.00001 -0.00004 -0.00001 0.00002 -0.00002 -0.00004 0.00011 -0.00007 -0.00003 -0.00003 0.00006 -0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00006 0.00004 0.00009 -0.00009 0.00007 -0.00005 0.00000 0.00005 0.00000 -0.00002 0.00001 -0.00003 0.00118 0.00117 0.00196 0.00208 0.00206 -0.00054 -0.00058 0.00071 0.00071 0.00072 -0.00016 -0.00011 -0.00004 -0.00011 0.00004 0.00023 0.00010 0.00017 0.00016 0.00020 0.00022 0.00026 0.00025 0.00030 -0.00010 -0.00038 -0.00019 -0.00047 -0.00024 -0.00051 -0.00015 0.00001 -0.00019 -0.00003 -0.00008 -0.00009 -0.00003 -0.00004 0.00007 0.00002 0.00029 0.00025 0.00008 -0.00013 -0.00022 -0.00043 0.00003 0.00008 -0.00015 -0.00010 0.00007 0.00016 0.00027 0.00036 0.00117 0.00110 0.00138 0.00131 0.00005 0.00005 0.00006 0.00006 -0.00008 -0.00005 -0.00018 -0.00014 0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00014 0.00005 0.00021 -0.00004 -0.00009 -0.00010 -0.00016 0.00002 0.00005 -0.00014 -0.00010 0.00009 0.00007 0.00015 0.00012 -0.00003 0.00000 -0.00007 -0.00004 -0.00002 -0.00005 0.00000 -0.00003 2.64650 2.79459 2.65624 2.77152 2.57884 2.58986 2.63136 2.55759 2.88161 2.88307 2.09342 2.09349 2.68236 2.65108 2.71561 2.67817 2.76771 2.66476 2.82110 2.67610 2.06801 2.66761 2.06552 2.72126 2.69026 2.69191 2.06927 2.66664 2.06091 2.66093 2.06609 2.67045 2.07077 2.67445 2.07056 2.07068 2.07981 2.07956 2.09154 2.07837 2.09114 2.09176 2.08597 2.04593 1.98022 2.07950 1.80100 1.94800 1.94478 1.95264 1.95278 1.86649 1.92378 2.27049 2.08889 1.89828 2.33250 2.05239 1.89174 2.12402 2.26736 2.16963 2.20358 1.90997 2.06216 2.01076 2.21026 2.09120 2.14323 2.04876 2.07212 2.08091 2.12999 2.01534 2.17033 2.09488 2.15929 2.02884 2.09478 2.15492 2.06743 2.06084 2.22246 2.02904 2.03168 2.10880 2.11103 2.06336 2.11270 2.05249 2.11799 2.10204 2.08654 2.09460 2.09936 2.08924 2.09458 2.08263 2.09933 2.10122 1.82303 1.93963 1.92531 1.93772 1.91795 1.91841 1.83413 1.93791 1.94272 1.91705 1.91666 1.91401 2.39948 -0.82041 -3.02652 1.16597 -0.96639 0.02929 -3.08710 3.11111 1.03937 -1.09830 0.00082 -3.13882 -0.00036 3.14093 0.00124 -3.14124 -0.00068 3.14122 -0.00017 -3.13453 2.09944 -1.03492 -2.09834 1.05048 0.00040 -3.13943 -2.09604 1.04732 2.09308 -1.04675 -0.00012 3.13054 3.13511 -0.01742 -3.14097 0.00181 0.00843 -3.13197 -3.14041 -0.00049 -0.00026 3.13966 3.13890 -0.00170 -0.00080 -3.14140 3.14026 0.00038 0.01079 -3.12908 0.00092 -3.12167 3.12898 0.00639 3.13803 -0.00317 -0.00453 3.13746 3.08322 0.01628 -0.05950 -3.12644 -3.09153 0.02396 0.03050 -3.13720 0.02459 -3.09279 3.08453 -0.03285 -3.14120 0.00068 0.00001 -3.14130 3.14123 -0.00017 0.00001 -3.14140 0.00007 -3.14108 3.14139 0.00024 -0.00011 3.14155 3.14129 -0.00023 -0.00017 -3.14142 3.14098 -0.00027 0.00019 3.14143 -3.14147 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000007 0.006431 0.001236 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.629577e-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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 10 11 11 12 12 13 15 15 16 17 17 18 18 19 19 20 20 21 22 22 22 23 23 23 13 22 14 23 9 16 10 16 6 7 24 25 8 11 9 10 9 12 15 13 26 14 27 14 17 18 28 19 29 20 30 21 31 21 32 33 34 35 36 37 38 39 1.4006 1.4789 1.4056 1.4667 1.3646 1.3705 1.3924 1.3534 1.5249 1.5256 1.1078 1.1078 1.4194 1.4029 1.437 1.4172 1.4646 1.4101 1.4929 1.4161 1.0943 1.4117 1.093 1.44 1.4236 1.4245 1.095 1.4111 1.0906 1.4081 1.0933 1.4131 1.0958 1.4153 1.0957 1.0958 1.1006 1.1005 1.1068 1.0998 1.1066 1.1069 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 9 10 6 6 6 7 7 24 5 5 8 5 5 9 6 6 9 3 3 7 4 4 7 6 6 13 8 8 14 1 1 11 2 2 12 10 10 17 3 3 4 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 1 1 34 34 35 2 2 2 37 37 38 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 22 22 22 23 23 23 23 23 23 22 23 16 16 7 24 25 24 25 25 8 11 11 9 10 10 9 12 12 7 8 8 7 15 15 13 26 26 14 27 27 11 14 14 12 13 13 17 18 18 4 28 28 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 119.5004 117.2296 113.4591 119.1469 103.1904 111.6083 111.4327 111.8762 111.8883 106.9397 110.225 130.0898 119.6839 108.7635 133.644 117.5923 108.3885 121.699 129.9089 124.3106 126.2567 109.4326 118.1544 115.2058 126.6397 119.8154 122.7971 117.3875 118.7243 119.2261 122.0403 115.4725 124.3446 120.0318 123.7201 116.2455 120.0188 123.4689 118.453 118.0781 127.3366 116.2556 116.4078 120.8238 120.9546 118.2216 121.0491 117.5974 121.3535 120.4385 119.5502 120.0112 120.2841 119.7052 120.0107 119.3263 120.2827 120.391 104.4554 111.1303 110.3066 111.0284 109.8867 109.92 105.0879 111.0315 111.3092 109.8401 109.8157 109.6665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 13 13 13 23 23 14 14 14 16 16 9 9 16 16 10 10 7 7 24 24 25 25 6 6 24 24 25 25 5 5 11 11 5 5 8 8 5 5 10 10 5 5 9 9 6 6 12 12 6 6 9 9 4 4 7 7 6 6 26 26 8 8 27 27 1 1 11 11 10 10 18 18 10 10 17 17 15 15 29 29 15 15 30 30 17 17 31 31 18 18 32 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 13 13 22 22 22 14 14 23 23 23 9 9 16 16 10 10 16 16 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 11 14 34 35 36 12 13 37 38 39 7 8 4 28 7 15 3 28 8 11 8 11 8 11 9 10 9 10 9 10 9 12 9 12 13 26 13 26 3 8 3 8 4 15 4 15 3 7 3 7 14 27 14 27 17 18 17 18 1 14 1 14 2 13 2 13 2 12 2 12 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 137.4124 -47.0728 -173.5191 66.6857 -55.4878 1.7092 -176.8449 178.2128 59.5105 -62.9694 0.0559 -179.8349 -0.0181 179.9685 0.0684 -179.9927 -0.0445 179.9689 -0.0187 -179.6068 120.2768 -59.3113 -120.2405 60.1714 0.0288 -179.854 -120.0832 60.034 119.9381 -59.9447 0.002 179.366 179.6394 -0.9967 -179.9597 0.109 0.4851 -179.4461 -179.9358 -0.0292 -0.0315 179.8751 179.8413 -0.0897 -0.0334 -179.9645 179.9214 0.0171 0.6269 -179.2774 0.0486 -178.868 179.2617 0.3452 179.7289 -0.2447 -0.3383 179.6881 176.6527 0.9299 -3.4124 -179.1352 -177.1268 1.3755 1.7577 -179.74 1.407 -177.2041 176.7295 -1.8816 -179.9762 0.031 -0.0025 -179.9954 179.9817 -0.0049 0.0066 -179.9799 0.0032 -179.9737 179.9963 0.0194 -0.0116 179.9937 179.9745 -0.0202 -0.008 -179.9898 179.9688 -0.0131 0.0121 179.9939 -179.9933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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13.553243 14.067182 5.204703 3.404583 4.732617 0.000000 4.790072 2.130838 5.132179 7.496057 6.463688 5.131073 6.367496 4.157728 5.089803 7.489302 5.103069 2.831089 4.089788 2.757449 8.892828 6.446073 9.399114 9.946778 10.795387 11.272976 11.666385 4.978494 1.106575 7.238463 6.958239 6.087623 2.359549 6.815041 8.841912 9.791166 11.293372 12.096229 12.739799 5.898919 4.240359 5.363123 1.805616 0.000000 4.857851 2.134531 5.173166 7.569176 6.565782 5.219776 6.457418 4.222276 5.156411 7.579668 5.185039 2.859871 4.142028 2.786455 8.996028 6.496904 9.512509 10.047720 10.915039 11.382042 11.784227 4.695452 1.106904 7.122180 7.291298 6.176421 2.348642 6.849131 8.955952 9.881932 11.417664 12.203058 12.861517 5.719432 3.996229 4.716048 1.805617 1.809473 0.000000 0.6382073 0.1177434 0.0999512 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= 251 251 251 251 251 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 11980 LenP2D= 37994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.05D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 250 250 250 250 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -991.970336286477 -992.055521571071 -0.085185284594 -992.196814358950 -0.141292787879 -992.210992925991 -0.014178567041 -992.235766892451 -0.024773966460 -992.238072581997 -0.002305689546 -992.238239938441 -0.000167356445 -992.238255607388 -0.000015668947 -992.238262386424 -0.000006779036 -992.238353108479 -0.000090722055 -992.238353554320 -0.000000445841 -992.238353438284 0.000000116036 -992.238353888629 -0.000000450345 -992.238353906187 -0.000000017558 -992.238353907187 -0.000000001000 -992.238353907313 -0.000000000126 -992.238353907341 -0.000000000029 -992.238353907330 0.000000000011 -992.238353907 18 9.883076685110e+02 -5.807056980867e+03 2.078640233975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20522955e+00 7.20696722e-01 2.13838494e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003094750 0.005311374 -0.000181732 0.003592031 -0.006444896 0.000220625 -0.001143316 -0.020482213 0.000570968 -0.005785950 -0.010328336 0.002803170 -0.002973666 0.006889851 0.000156223 -0.006554121 -0.004588868 0.000230423 0.010459394 -0.002559317 -0.002546241 -0.015959624 -0.000183609 0.000061394 -0.004622262 0.016130891 -0.000806857 -0.004249601 -0.004156222 0.000160414 -0.001514644 -0.004495271 0.000126318 0.003798480 -0.007204593 0.000331396 -0.017980488 0.006594063 -0.000274727 0.000023564 0.006201641 -0.000270479 0.009683212 -0.005578119 0.000036979 0.007505342 0.003204544 0.000412659 0.003900746 0.003282864 -0.002375671 -0.001142134 -0.006424062 0.004975410 -0.001375932 0.007171573 -0.007884637 -0.006300971 -0.002667050 0.007621136 -0.008722364 0.006694996 -0.000620804 0.009095740 0.015883653 -0.000555970 0.010131818 0.007385712 -0.000325723 -0.000817301 0.000080591 -0.001072583 0.000321027 0.000355536 0.001343847 0.001426737 0.003553196 -0.000114197 0.000968237 -0.002232198 0.000092680 0.000279537 0.005139989 -0.000237955 0.002844106 0.000102833 -0.003387443 0.001429192 -0.002147888 0.001186196 -0.000857367 0.003113557 -0.003588002 -0.003229947 -0.000382413 0.003187137 -0.003986123 0.002740158 -0.000115953 0.007696445 0.001615646 -0.000020554 0.005755348 0.000125938 -0.000996932 0.005753941 0.000199499 0.001059157 0.002896273 -0.008155463 0.000293899 -0.001709582 -0.007055925 -0.004615903 -0.001730528 -0.006691663 0.005122333 0.020482213 0.005543372 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -992.253060871281 -992.253101086821 -0.000040215540 -992.253104986540 -0.000003899719 -992.253102069190 0.000002917350 -992.253105813837 -0.000003744647 -992.253105784776 0.000000029061 -992.253105835969 -0.000000051193 -992.253105838133 -0.000000002164 -992.253105838292 -0.000000000160 -992.253105838357 -0.000000000064 -992.253105838 10 9.874348457794e+02 -5.764994987047e+03 2.058120715636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803650 -18.787324 -14.002002 -13.999076 -9.975450 -9.972189 -9.962206 -9.958754 -9.958685 -9.953104 -9.940162 -9.930523 -9.925419 -9.923027 -9.921536 -9.916673 -9.914712 -9.912811 -9.912490 -9.911656 -9.911477 -9.908732 -9.902686 -0.981755 -0.956878 -0.903207 -0.821748 -0.803241 -0.777914 -0.755090 -0.704776 -0.697064 -0.680863 -0.677686 -0.662039 -0.634124 -0.633280 -0.592790 -0.569778 -0.560930 -0.545032 -0.536216 -0.522234 -0.490771 -0.479185 -0.471923 -0.449818 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0.85058 0.09599 0.08137 0.27145 1.15975 0.83029 0.88502 0.75666 1.12677 0.94652 0.85322 0.23160 -0.00731 0.28683 1.17421 0.81406 0.71846 0.70790 0.87406 0.89634 0.92972 0.17528 0.16985 0.23381 1.17435 0.81376 0.74945 0.43122 0.89830 0.91318 0.78367 -0.11866 -0.22325 0.18806 1.17434 0.81374 0.74942 0.41171 0.92387 0.88672 0.78283 -0.11778 -0.04437 0.20562 1.17429 0.81370 0.74800 0.47743 0.91641 0.90749 0.80616 -0.07182 -0.24296 0.18358 1.17440 0.81369 0.76573 0.42557 0.93171 0.88025 0.76019 0.15954 0.07816 0.21481 1.17441 0.81370 0.75884 0.49511 0.93698 0.85989 0.76109 -0.00314 0.00454 0.20013 1.17431 0.81399 0.74412 0.58872 0.90162 0.94178 0.79770 0.13442 0.23841 0.24427 1.17427 0.81396 0.74185 0.57947 0.90705 0.93925 0.80287 0.13806 0.20112 0.26348 1.17442 0.81396 0.76801 0.34185 0.86401 0.84708 0.82193 -0.03818 0.00749 0.19317 1.17442 0.81390 0.76675 0.33794 0.77775 0.91536 0.84692 0.00003 -0.06801 0.20405 1.17436 0.81378 0.75280 0.47053 0.90516 0.90933 0.78538 -0.11490 -0.19867 0.19633 1.17445 0.81414 0.78270 0.48064 0.85089 0.95282 0.75814 0.21536 0.18921 0.20640 1.17437 0.81395 0.75209 0.56940 0.94319 0.91017 0.76305 0.08074 0.08200 0.24722 1.17439 0.81396 0.75471 0.56521 0.90944 0.95717 0.74035 0.02055 0.20659 0.22092 1.17440 0.81409 0.75209 0.53951 0.91394 0.92969 0.76517 -0.02065 0.16406 0.24165 1.17441 0.81411 0.75341 0.54148 0.93762 0.90945 0.75943 0.11641 -0.00408 0.23611 1.17443 0.81413 0.75692 0.53751 0.93371 0.91143 0.75213 0.11017 0.01358 0.22746 1.17438 0.81432 0.74981 0.68713 0.75969 0.98496 0.88178 0.10349 0.19953 0.15990 1.17435 0.81430 0.74876 0.68971 0.96146 0.70782 0.96388 0.22038 0.06700 0.18707 0.50496 0.24101 0.50465 0.23919 0.51171 0.21470 0.51105 0.19886 0.51673 0.23645 0.52367 0.22630 0.50926 0.19751 0.51623 0.25762 0.51592 0.25498 0.51581 0.25362 0.51408 0.25544 0.50920 0.22933 0.51262 0.27437 0.51302 0.24428 0.51104 0.25628 0.51155 0.26117 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 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.282513 -0.283035 0.000558 -0.069350 -0.693684 0.389936 0.213903 0.287726 -0.204043 -0.001538 -0.579344 -0.561381 0.206245 0.230886 0.305900 -0.424747 -0.336185 -0.363288 -0.273951 -0.238329 -0.231466 -0.514976 -0.534732 0.254030 0.256156 0.273588 0.290090 0.246824 0.250023 0.293236 0.226153 0.229103 0.230568 0.230480 0.261475 0.213010 0.242706 0.232685 0.227283 0.00000 7.89811848e-01 6.47457293e-01 2.24949813e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0075 1.6457 0.5718 2.6580 -104.9890 -125.5424 -139.5623 -11.7394 7.2659 1.2284 18.3755 -2.1779 -16.1977 -11.7394 7.2659 1.2284 54.4495 -36.7763 14.7306 6.0045 -23.2045 34.3254 0.8553 -22.5923 5.5523 21.7121 -9380.4104 -2046.5282 -284.5798 -342.9056 326.7654 -167.5870 177.5867 229.4110 204.5546 -1934.6838 -2076.7248 -418.2821 82.2095 106.6106 -51.3092 0 -992.2531058 8.868E-9 1.305E-5 13.6617698,-1.6191812,-12.0425886,-8.7279363,5.4020234,0.9132567 C01 [X(C19H16N2O2)] 0.7898118 0.6474573 0.2249498 @ 0.000003148 -0.000040369 0.000046710 0.000030495 -0.000010894 -0.000014514 -0.000005424 -0.000023755 -0.000003223 0.000000684 -0.000011366 -0.000004311 -0.000008975 0.000011573 -0.000005684 0.000007125 0.000001345 -0.000006094 0.000000884 -0.000020842 -0.000004690 -0.000005475 -0.000005914 -0.000007147 -0.000006810 0.000029304 0.000010991 0.000003226 0.000013456 -0.000005772 -0.000013678 -0.000009626 0.000007736 0.000014397 -0.000001433 0.000003674 0.000055086 0.000058107 -0.000006653 -0.000041101 -0.000004662 0.000010811 -0.000000106 0.000000363 0.000002640 0.000015436 0.000003946 -0.000002194 -0.000004328 0.000005946 0.000000008 0.000001583 -0.000004539 -0.000002584 0.000003471 0.000003215 0.000002783 -0.000005494 0.000001804 -0.000000680 -0.000000751 -0.000000928 -0.000000124 -0.000032900 -0.000005277 -0.000023033 -0.000011140 0.000017791 0.000003176 0.000003284 0.000000143 0.000005115 0.000000994 -0.000000809 0.000005177 0.000002442 0.000001396 0.000002917 0.000001968 -0.000002819 -0.000009475 0.000000805 -0.000003136 -0.000007833 -0.000000321 -0.000003385 0.000001484 -0.000001452 0.000003831 -0.000005955 0.000000742 0.000000170 0.000003047 0.000000710 -0.000000364 -0.000001763 -0.000000118 0.000000449 0.000000673 -0.000003848 0.000003033 0.000000265 0.000003039 0.000004440 0.000006642 -0.000003195 -0.000004081 0.000006089 -0.000000394 0.000001520 -0.000001114 0.000001374 -0.000004136 -0.000005311 -0.000005382 -0.000003497 -0.000001781 288.2154999999998 AuxInfo=1/0/N:22,23,21,19,20,17,18,5,11,12,16,15,6,8,7,13,14,10,9,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:39OON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s4s7;s6;s8;s1s11;s2s12s13;s10;s3s4;s15;s15;s17;s18;s19s20;s1;s2;s5;s5;s11;s12;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000290635 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:22,23,21,19,20,17,18,5,11,12,16,15,6,8,7,13,14,10,9,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:39OON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s4s7;s6;s8;s1s11;s2s12s13;s10;s3s4;s15;s15;s17;s18;s19s20;s1;s2;s5;s5;s11;s12;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19164.inp" -scrdir="/scratch/" chk=000290635-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 000290635 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000181 0.000044 0.123568 0.027611 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.676926e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1727.1863291895 262 616 262 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 288.2154999999998 AuxInfo=1/0/N:22,23,21,19,20,17,18,5,11,12,16,15,6,8,7,13,14,10,9,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:39OON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s4s7;s6;s8;s1s11;s2s12s13;s10;s3s4;s15;s15;s17;s18;s19s20;s1;s2;s5;s5;s11;s12;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.853822 0.000000 6.689978 5.597418 0.000000 8.287338 7.779800 2.441300 0.000000 5.035271 5.746023 3.726632 3.900813 0.000000 3.678293 4.236540 3.658558 4.707312 1.524871 0.000000 6.059873 6.104042 2.477537 2.410343 1.525644 2.390510 0.000000 4.206870 3.744151 2.524169 4.192783 2.415901 1.419437 2.368693 0.000000 5.644346 5.076820 1.364645 2.740249 2.408972 2.339133 1.437051 1.464619 0.000000 7.474011 7.429218 2.865600 1.392444 2.705682 3.799151 1.417231 3.689886 2.441373 0.000000 2.381793 3.722004 4.917376 6.110207 2.654936 1.402906 3.775635 2.440332 3.666298 5.169510 0.000000 3.778530 2.484236 3.176447 5.296490 3.760706 2.471186 3.747770 1.410128 2.604541 5.002373 2.855278 0.000000 1.400565 2.416514 5.291844 6.925907 3.908853 2.439074 4.765051 2.809953 4.255574 6.181902 1.416109 2.469904 0.000000 2.512164 1.405586 4.570583 6.578020 4.341600 2.834576 4.752879 2.427875 3.840058 6.110880 2.473916 1.411651 1.440032 0.000000 8.386458 8.698731 4.352195 2.436808 3.362409 4.755250 2.600458 4.969060 3.866700 1.492851 6.011672 6.342437 7.194303 7.334727 0.000000 7.901674 6.962457 1.370511 1.353408 4.217400 4.587622 2.721179 3.695080 2.286840 2.367773 5.945771 4.521813 6.504757 5.897640 3.692804 0.000000 8.142680 8.922196 5.343247 3.772567 3.213702 4.736075 3.124147 5.337944 4.551308 2.568930 5.781496 6.747985 7.104770 7.520962 1.423622 4.926669 0.000000 9.777734 9.929525 5.104234 2.764554 4.772315 6.121669 3.848953 6.186801 4.935962 2.506822 7.410968 7.509140 8.555205 8.596751 1.424501 4.115976 2.442316 0.000000 9.323974 10.278289 6.692857 4.898849 4.537527 6.060442 4.533387 6.737445 5.956280 3.854625 7.004807 8.146634 8.369912 8.874432 2.465099 6.150852 1.411127 2.817520 0.000000 10.779103 11.161466 6.501855 4.171571 5.746181 7.193452 5.058714 7.425996 6.253287 3.812587 8.398237 8.785212 9.629458 9.800463 2.465975 5.521519 2.821257 1.408094 2.441106 0.000000 10.583551 11.327152 7.196503 5.067603 5.658406 7.175816 5.344126 7.671085 6.692580 4.348382 8.229697 9.074129 9.555693 9.932275 2.856510 6.407938 2.451272 2.448589 1.413138 1.415258 0.000000 1.478923 2.874099 7.528467 9.299809 6.238994 4.840338 7.167393 5.160386 6.610115 8.577461 3.634601 4.466461 2.487722 3.104320 9.553295 8.799494 9.360836 10.925930 10.553217 11.960981 11.799972 0.000000 4.318620 1.466651 5.517537 7.886375 6.555017 5.130913 6.595688 4.271262 5.355139 7.792973 4.923321 2.863509 3.754389 2.452193 9.176850 6.872136 9.604936 10.288484 10.999821 11.598974 11.930344 4.233550 0.000000 5.333212 6.307998 4.429778 4.353502 1.107795 2.190115 2.194143 3.176725 3.173917 3.092193 3.021399 4.454253 4.331659 4.918620 3.438646 4.810470 3.027475 4.829766 4.223985 5.655806 5.415246 6.433669 7.195171 0.000000 5.310189 6.277381 4.428561 4.352119 1.107829 2.187941 2.194320 3.174774 3.173094 3.091940 3.023401 4.446578 4.330947 4.906524 3.438791 4.808960 3.032634 4.827044 4.227995 5.653688 5.415861 6.647087 7.142186 1.780351 0.000000 2.539655 4.566683 5.848621 6.764475 2.987874 2.197482 4.360840 3.452247 4.536445 5.674599 1.094342 3.948723 2.151441 3.448440 6.286210 6.769922 5.805723 7.709916 6.890089 8.554412 8.203777 3.818170 5.868390 3.105185 3.112738 0.000000 4.697971 2.782588 2.962001 5.328475 4.578018 3.450537 4.242739 2.165244 2.888449 5.319518 3.947741 1.093027 3.475382 2.196500 6.754682 4.325483 7.349968 7.789458 8.760911 9.130476 9.570303 5.209578 2.563928 5.295384 5.282575 5.041480 0.000000 8.787092 7.580990 2.098837 2.085429 5.310572 5.611382 3.815983 4.602865 3.277422 3.342102 6.939675 5.233389 7.388441 6.640802 4.522111 1.095011 5.843387 4.667686 6.982408 6.031697 7.071366 9.612877 7.296041 5.889821 5.888041 7.805366 4.835022 0.000000 7.178482 8.180723 5.280645 4.187285 2.441087 3.946024 2.847342 4.770591 4.262594 2.824926 4.851719 6.160288 6.219389 6.777330 2.193911 5.146333 1.090587 3.443055 2.153173 3.911426 3.425434 8.411721 8.983960 2.167684 2.179787 4.778455 6.884545 6.160735 0.000000 10.136304 9.980346 4.775533 2.334246 5.259493 6.459362 4.081626 6.281801 4.905710 2.664489 7.816391 7.509370 8.845299 8.708605 2.160458 3.595781 3.422888 1.093333 3.910619 2.186362 3.447781 11.233652 10.183784 5.432276 5.427834 8.245960 7.635804 3.928002 4.337660 0.000000 9.366222 10.608324 7.503773 5.883556 4.895584 6.375423 5.197952 7.236336 6.634807 4.737789 7.140215 8.627561 8.544590 9.209406 3.452827 7.085171 2.171940 3.913311 1.095806 3.436614 2.178715 10.601968 11.447005 4.465613 4.471866 6.856576 9.337560 7.967810 2.467296 5.006352 0.000000 11.824216 12.093739 7.199212 4.783071 6.789596 8.208904 5.999541 8.350702 7.105199 4.677278 9.444524 9.679555 10.647958 10.752240 3.454187 6.093421 3.916935 2.170791 3.436166 1.095692 2.180523 12.993696 12.456063 6.717730 6.714331 9.632171 9.948508 6.439566 5.007113 2.519994 4.345615 0.000000 11.502765 12.361860 8.289891 6.130929 6.654790 8.178804 6.422535 8.733393 7.782389 5.444050 9.174064 10.139971 10.526239 10.962487 3.952265 7.477747 3.444353 3.442555 2.181583 2.184652 1.095755 12.726159 12.998086 6.353042 6.353684 9.070644 10.655973 8.104266 4.325842 4.358132 2.513781 2.517624 0.000000 2.052095 3.855488 8.538576 10.224788 6.963932 5.642482 8.014941 6.114098 7.562005 9.425337 4.329268 5.496964 3.342637 4.123748 10.314635 9.788670 10.004857 11.711642 11.128965 12.683081 12.424973 1.100576 5.186000 7.106006 7.261052 4.269058 6.266687 10.631777 9.007421 12.083452 11.082198 13.737030 13.307823 0.000000 2.138125 2.248113 7.502607 9.474577 6.733944 5.250648 7.488761 5.294845 6.740765 8.889841 4.197184 4.342712 2.851299 2.965866 9.982499 8.831140 9.925091 11.317372 11.178798 12.429006 12.374156 1.100451 3.439007 7.051952 7.173745 4.587218 4.896630 9.556776 9.028195 11.531405 11.308819 13.432971 13.339592 1.814234 0.000000 2.132694 3.247466 7.438289 9.154967 6.170136 4.838358 7.064925 5.148575 6.533773 8.441031 3.737505 4.531500 2.765128 3.323916 9.399784 8.674451 9.216605 10.753115 10.397375 11.778584 11.625241 1.106812 4.509011 6.210271 6.719145 3.928431 5.258908 9.482429 8.289186 11.057867 10.456043 12.801019 12.546274 1.806938 1.807203 0.000000 4.737412 2.049501 6.601458 8.980920 7.571752 6.112306 7.678183 5.338602 6.452520 8.888611 5.750188 3.936963 4.464782 3.329263 10.264751 7.949039 10.661478 11.385414 12.049496 12.691957 13.004273 4.381666 1.099829 8.188090 8.124506 6.613389 3.657004 8.333858 10.009120 11.281099 12.465005 13.553243 14.067182 5.204703 3.404583 4.732617 0.000000 4.790072 2.130838 5.132178 7.496057 6.463687 5.131073 6.367496 4.157727 5.089803 7.489302 5.103069 2.831089 4.089787 2.757449 8.892827 6.446073 9.399113 9.946778 10.795387 11.272976 11.666384 4.978494 1.106575 7.238463 6.958238 6.087623 2.359549 6.815040 8.841911 9.791165 11.293372 12.096229 12.739798 5.898919 4.240359 5.363123 1.805616 0.000000 4.857851 2.134531 5.173165 7.569176 6.565782 5.219776 6.457418 4.222275 5.156411 7.579668 5.185039 2.859871 4.142028 2.786455 8.996028 6.496904 9.512509 10.047721 10.915039 11.382042 11.784227 4.695452 1.106904 7.122180 7.291297 6.176421 2.348642 6.849131 8.955951 9.881932 11.417665 12.203058 12.861517 5.719432 3.996229 4.716049 1.805616 1.809473 0.000000 C19H16N2O2 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 0 288.2154999999998 AuxInfo=1/0/N:22,23,21,19,20,17,18,5,11,12,16,15,6,8,7,13,14,10,9,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:39OON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s4s7;s6;s8;s1s11;s2s12s13;s10;s3s4;s15;s15;s17;s18;s19s20;s1;s2;s5;s5;s11;s12;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6382074 0.1177434 0.0999512 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= 14535 NPrTT= 75222 LenC2= 11980 LenP2D= 37994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.05D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 250 250 250 250 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -992.004749807963 -992.081262729426 -0.076512921463 -992.218169067959 -0.136906338533 -992.233179471643 -0.015010403683 -992.250527409014 -0.017347937372 -992.252889062035 -0.002361653020 -992.253066497420 -0.000177435385 -992.253078789233 -0.000012291813 -992.253083195202 -0.000004405969 -992.253092067963 -0.000008872761 -992.253092274846 -0.000000206883 -992.253092345581 -0.000000070735 -992.253092633771 -0.000000288189 -992.253092651144 -0.000000017374 -992.253092651989 -0.000000000844 -992.253092652065 -0.000000000076 -992.253092652108 -0.000000000044 -992.253092652103 0.000000000005 -992.253092652 18 9.874349209914e+02 -5.764995107743e+03 2.058120764910e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629130. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 1.13D+03 1.96D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 2.73D+02 2.67D+00. 117 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 9.32D-01 8.23D-02. 117 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 4.92D-04 1.53D-03. 92 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.23D-07 3.83D-05. 17 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.56D-11 3.22D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 3.73D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 579 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 424.164 1.711 249.484 -0.644 2.918 99.863 739.713 28.154 557.787 5.829 16.287 160.087 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3736.200S 2018-04-12T04:54:42.000+02:00 -18.80365 -18.78733 -14.00199 -13.99907 -9.97546 -9.97219 -9.96220 -9.95874 -9.95868 -9.95311 -9.94016 -9.93052 -9.92542 -9.92302 -9.92154 -9.91668 -9.91471 -9.91281 -9.91249 -9.91166 -9.91148 -9.90873 -9.90269 -0.98176 -0.95688 -0.90320 -0.82175 -0.80324 -0.77791 -0.75509 -0.70478 -0.69707 -0.68086 -0.67769 -0.66204 -0.63413 -0.63328 -0.59279 -0.56978 -0.56093 -0.54503 -0.53622 -0.52223 -0.49077 -0.47918 -0.47192 -0.44982 -0.43762 -0.43454 -0.42405 -0.41723 -0.40788 -0.40496 -0.40203 -0.40038 -0.39223 -0.38553 -0.37816 -0.37704 -0.37055 -0.37001 -0.36474 -0.35234 -0.34501 -0.33392 -0.31931 -0.31019 -0.30556 -0.30083 -0.30043 -0.28926 -0.27422 -0.26193 -0.24458 -0.23758 -0.23038 -0.21915 -0.21433 -0.19786 -0.18791 -0.09331 -0.06895 -0.04141 -0.03927 -0.02591 0.00009 0.02297 0.05275 0.06401 0.07522 0.08330 0.08989 0.09967 0.10405 0.11379 0.12356 0.12604 0.12738 0.13023 0.13611 0.14457 0.14681 0.15612 0.16076 0.16231 0.16334 0.17337 0.17563 0.18277 0.18517 0.19477 0.20162 0.20454 0.20951 0.21219 0.21407 0.22683 0.23243 0.23629 0.24082 0.24887 0.24987 0.25073 0.26241 0.26768 0.27442 0.28222 0.28719 0.28827 0.28943 0.29836 0.30200 0.30740 0.31016 0.31748 0.32256 0.32726 0.33165 0.33364 0.33647 0.33867 0.35112 0.35651 0.36408 0.36741 0.37262 0.37758 0.38601 0.39026 0.39385 0.40086 0.40509 0.40841 0.40943 0.41298 0.41641 0.42122 0.43397 0.43573 0.43986 0.44515 0.45042 0.47334 0.48204 0.48602 0.49122 0.51089 0.51939 0.53974 0.54409 0.54960 0.55364 0.56578 0.58378 0.59208 0.59468 0.60708 0.61085 0.61772 0.62448 0.64979 0.65083 0.66858 0.67965 0.68997 0.71166 0.71507 0.71951 0.74239 0.75167 0.75883 0.77400 0.77664 0.80743 0.82628 0.85362 0.86073 0.87917 0.89498 0.90604 0.90845 0.92341 0.93632 0.95601 0.96541 0.97968 1.00361 1.00794 1.01457 1.02121 1.02569 1.04467 1.05253 1.06314 1.06899 1.08675 1.10338 1.11583 1.12533 1.13447 1.14243 1.15383 1.17775 1.19801 1.20663 1.22077 1.23560 1.25036 1.26224 1.33627 1.35499 1.36031 1.40863 1.45940 1.47207 1.50264 1.55263 1.74474 1.79114 22.27325 22.41562 22.48660 22.49583 22.50766 22.51928 22.53421 22.55574 22.59363 22.60143 22.63448 22.65421 22.68935 22.69870 22.72263 22.74770 22.78084 22.79528 22.81667 31.54124 31.54565 41.55272 41.55575 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 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.282494 -0.283025 0.000629 -0.069294 -0.693748 0.389872 0.214047 0.287828 -0.204213 -0.001561 -0.579366 -0.561331 0.206239 0.230826 0.305900 -0.424786 -0.336234 -0.363254 -0.273956 -0.238360 -0.231445 -0.514932 -0.534735 0.254038 0.256156 0.273580 0.290114 0.246821 0.250009 0.293235 0.226167 0.229118 0.230557 0.230472 0.261441 0.213009 0.242695 0.232699 0.227283 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 O O N N C C C C C C C C C C C C C C C C C C C -0.282494 -0.283025 0.000629 -0.069294 -0.183553 0.389872 0.214047 0.287828 -0.204213 -0.001561 -0.305786 -0.271217 0.206239 0.230826 0.305900 -0.177964 -0.086225 -0.070020 -0.047789 -0.009242 -0.000887 0.189989 0.167942 0.00000 -8.02610943e-01 -5.60803452e-01 3.67450246e-01 4.24163899e+02 1.71128036e+00 2.49483851e+02 -6.43727518e-01 2.91778493e+00 9.98632973e+01 -7.8081 -4.6783 -0.0008 -0.0006 0.0008 3.0656 16.2258 37.7413 44.3958 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0150 37.7376 44.3678 70.0823 82.3656 93.2821 121.7793 141.6102 152.7097 179.2541 207.7199 217.3548 242.6479 249.4998 262.9274 286.2534 306.0827 320.2471 342.7685 391.1902 399.9601 408.8886 448.8833 460.8836 479.6067 514.6528 543.1763 579.9734 607.1014 615.3217 621.8420 633.6797 657.0517 692.2037 697.5584 713.4698 741.6651 769.4687 781.8592 811.0896 820.9579 829.3367 852.3047 882.3495 884.9508 921.5713 936.2726 948.1887 961.3255 979.4347 988.3552 989.9156 1013.8884 1015.8422 1028.9988 1063.9613 1087.6708 1105.0507 1111.0066 1113.6168 1127.2488 1145.4365 1151.4180 1159.6142 1172.1969 1173.5104 1187.0315 1194.3406 1235.1144 1245.3292 1258.7720 1275.6499 1301.3121 1323.5824 1345.1685 1382.9494 1385.7265 1401.6192 1416.5337 1430.7693 1434.7035 1437.8088 1454.6149 1461.1794 1466.0570 1473.0224 1477.7316 1482.7737 1483.7638 1521.4626 1537.9575 1585.4231 1586.3690 1611.8753 1628.0098 2966.9768 2977.1443 2982.0644 3025.1142 3058.0441 3093.8674 3126.5480 3127.4190 3133.9583 3138.8896 3150.1029 3155.4715 3157.2997 3170.8292 3173.3391 3200.3232 3.9268 4.2557 2.2000 3.0088 4.6785 3.8957 4.4004 2.0852 4.4456 2.7273 3.2286 3.6528 3.2546 2.9974 2.0561 4.6475 3.4794 3.6529 5.2354 4.9515 3.4145 3.8550 3.4957 3.9903 4.8783 3.0200 6.1499 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