Gaussian 09 GINC-KIMIK2021 CBGUSER 000125600 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.1579999999999 0 1 AuxInfo=1/0/N:10,11,7,8,14,15,17,18,9,6,13,16,12,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,17.1/rA:39O1ONNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s3;s3;s4s6;s7;s8;s1s4;s12;s13;s13;s5;s14s16;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s14;s15;s17;s18;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13297.inp" -scrdir="/scratch/" chk=000125600.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 000125600 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 12 5 39 6 7 8 9 12 33 16 38 9 19 20 10 21 22 11 23 24 25 26 27 28 29 30 31 32 13 14 15 17 34 18 35 17 18 36 37 1.228 1.372 0.9722 1.4626 1.4625 1.4624 1.4376 1.39 1.0142 1.4103 1.0122 1.5216 1.0984 1.0954 1.5192 1.0927 1.0971 1.5194 1.0973 1.095 1.0958 1.092 1.0956 1.0943 1.0961 1.0962 1.0955 1.0944 1.4857 1.3794 1.3795 1.3949 1.0859 1.3949 1.0849 1.395 1.3949 1.087 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 7 9 9 12 2 2 16 3 3 3 9 9 19 3 3 3 10 10 21 3 3 3 11 11 23 4 4 4 6 6 25 7 7 7 27 27 28 8 8 8 30 30 31 1 1 4 12 12 14 13 13 17 13 13 18 5 5 17 14 14 16 15 15 16 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 39 7 8 8 12 33 33 16 38 38 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 6 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 4 13 13 14 15 15 17 34 34 18 35 35 17 18 18 16 36 36 16 37 37 101.8487 110.456 110.4492 110.4573 122.6687 116.4295 120.7198 122.483 117.1582 120.3303 110.3379 111.3871 111.4998 110.2282 106.1485 107.0653 111.178 111.5113 112.1533 103.9338 109.9355 107.7686 111.1843 111.9832 110.5981 109.583 105.6578 107.5805 111.2256 107.1125 105.6989 110.8948 113.3179 108.266 111.8016 112.4842 109.5924 108.9816 107.2739 106.4379 109.446 111.8811 112.5417 107.192 106.3502 109.1447 124.6389 119.2489 116.1024 118.8631 118.8736 122.2633 118.8688 122.0398 119.0906 118.8716 123.3952 117.6978 119.9985 120.0043 119.9971 120.0003 119.3186 120.681 119.9989 118.5822 121.4173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 12 12 12 33 33 33 9 9 33 33 2 2 38 38 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 1 1 4 4 12 12 15 15 12 12 14 14 13 13 34 34 13 13 35 35 5 5 18 18 5 5 17 17 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 16 38 9 19 20 9 19 20 10 21 22 10 21 22 11 23 24 11 23 24 6 25 26 6 25 26 1 13 1 13 17 18 17 18 4 25 26 4 25 26 4 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 15 14 15 17 34 17 34 18 35 18 35 16 36 16 36 16 37 16 37 14 36 14 36 15 37 15 37 118.1622 -63.7769 59.11 -63.6542 176.8078 -178.3962 58.8395 -60.6984 -177.5008 -62.0155 58.9576 60.0102 175.4955 -63.5314 57.5031 -65.46 174.5603 179.9961 57.0329 -62.9468 90.0022 -148.6717 -33.3824 -85.121 36.205 151.4944 -0.0045 -178.8508 174.9151 -3.9312 178.727 -1.2868 0.726 -179.2878 178.7879 59.6998 -62.2978 -57.7724 -176.8605 61.142 57.8408 -61.2473 176.7551 48.2693 -74.7349 167.0753 -71.816 165.1798 46.99 173.068 50.0638 -68.126 166.2136 47.5555 -75.7667 -69.4545 171.8873 48.5652 46.1819 -72.4762 164.2016 -25.9448 154.0857 152.9674 -27.0021 -179.9636 -0.3103 0.0048 179.6582 179.9658 -2.2512 -0.0026 177.7804 -0.0118 179.9124 -179.6756 0.2486 0.0076 179.5608 -177.902 1.6512 -179.9969 0.08 0.0169 -179.9063 179.999 0.4588 -0.0147 -179.555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 234 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= 11325 NPrTT= 57057 LenC2= 9359 LenP2D= 29709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.33D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00220 0.00420 0.00493 0.00704 0.00811 0.00898 0.00965 0.01132 0.01326 0.01368 0.01825 0.01909 0.01980 0.02148 0.02158 0.02163 0.02204 0.02252 0.02273 0.02328 0.02399 0.02768 0.04271 0.04320 0.04478 0.04816 0.05036 0.05554 0.05577 0.05594 0.05604 0.05642 0.05674 0.05709 0.05737 0.09152 0.09546 0.09659 0.09738 0.12536 0.12709 0.12959 0.12988 0.13912 0.15706 0.15846 0.15935 0.15982 0.16002 0.16003 0.16011 0.16020 0.16059 0.16158 0.16244 0.17774 0.18923 0.19932 0.21339 0.21867 0.22008 0.22421 0.22660 0.22821 0.23202 0.23911 0.24807 0.25000 0.25206 0.25481 0.26617 0.30483 0.30534 0.31091 0.33784 0.33887 0.34000 0.34093 0.34118 0.34153 0.34167 0.34186 0.34220 0.34300 0.34378 0.34390 0.34571 0.34643 0.34854 0.35176 0.35283 0.35287 0.35416 0.37096 0.37667 0.38324 0.40910 0.41553 0.42521 0.43758 0.45310 0.45707 0.46441 0.46780 0.47129 0.48588 0.49119 0.50830 0.53018 0.88232 RFO step: Lambda=-3.21172111D-08. 1 2 0.00139378 0.00000096 0.00000064 0.00000020 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 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 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 2.41168 2.77730 1.87899 2.80101 2.81726 2.80766 2.78112 2.62404 1.92716 2.68159 1.94443 2.93185 2.10713 2.08999 2.91103 2.08921 2.11495 2.91176 2.11673 2.08889 2.08688 2.08424 2.08622 2.08936 2.09040 2.09059 2.08620 2.08933 2.83894 2.68438 2.68287 2.65122 2.06893 2.66161 2.07324 2.69202 2.68065 2.07284 2.06495 1.80455 1.95878 1.98847 1.97598 2.11289 2.07485 2.08791 1.99941 1.87638 2.01160 1.92895 1.95920 1.90695 1.89200 1.90597 1.86928 1.96987 1.88248 1.93678 1.90268 1.91701 1.85054 1.97022 1.94728 1.87715 1.91586 1.89269 1.85585 1.97035 1.91390 1.87403 1.91277 1.90292 1.88779 1.92167 1.95386 1.92727 1.88259 1.89772 1.87906 1.92961 1.92012 1.95238 1.89912 1.87722 1.88376 2.11505 2.12697 2.04116 2.05172 2.16692 2.06419 2.11484 2.05641 2.11187 2.11742 2.10719 2.05758 2.06723 2.12756 2.08707 2.09334 2.09489 2.09493 2.08911 2.11104 2.08232 2.00997 -2.01306 1.46797 -0.64662 -2.71756 -2.54043 1.62817 -0.44277 -2.64485 -0.54191 1.47797 1.35718 -2.82308 -0.80320 1.30045 -0.86677 -2.89562 -2.71650 1.39946 -0.62939 1.50539 -2.63965 -0.59244 -1.50401 0.63414 2.68135 -0.00999 3.13414 2.99843 -0.14063 2.79495 -0.40216 0.60383 -2.59328 -2.97951 1.16490 -0.89832 -0.82551 -2.96429 1.25568 1.20543 -0.93335 -2.99657 1.03373 -1.06031 3.12951 -1.05761 3.13154 1.03817 -3.07822 1.11093 -0.98244 3.11788 1.01985 -1.07365 -0.98094 -3.07896 1.11072 1.03975 -1.05827 3.13141 -0.28875 2.82370 2.85028 -0.32046 3.13741 0.00775 0.02319 -3.10646 -3.13489 -0.04215 -0.02264 3.07011 -0.00279 3.13158 3.12649 -0.02233 0.00162 3.10226 -3.09247 0.00818 3.06867 -0.06569 -0.01872 3.13010 -3.06620 0.11566 0.01926 -3.08207 0.00000 -0.00006 -0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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-0.00003 0.00004 -0.00003 -0.00004 -0.00009 0.00004 0.00007 0.00002 0.00003 -0.00003 0.00001 -0.00007 0.00004 0.00013 0.00001 0.00005 0.00001 -0.00019 -0.00002 0.00002 0.00009 0.00001 0.00002 -0.00006 -0.00008 -0.00005 -0.00003 0.00012 -0.00004 -0.00008 0.00006 -0.00005 -0.00006 0.00011 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00015 -0.00012 0.00006 -0.00004 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00014 0.00012 -0.00126 -0.00065 0.00061 0.00073 0.00074 0.00025 0.00037 0.00038 -0.00013 -0.00024 -0.00019 0.00016 0.00006 0.00011 -0.00119 -0.00124 -0.00129 -0.00159 -0.00163 -0.00168 0.00068 0.00080 0.00080 -0.00046 -0.00034 -0.00033 -0.00045 -0.00024 0.00069 0.00089 -0.00006 -0.00011 -0.00066 -0.00070 0.00024 0.00012 0.00025 0.00009 -0.00003 0.00011 0.00017 0.00005 0.00018 -0.00006 -0.00016 -0.00013 0.00001 -0.00009 -0.00005 -0.00005 -0.00015 -0.00011 -0.00081 -0.00071 -0.00085 -0.00075 -0.00066 -0.00080 -0.00074 -0.00064 -0.00078 0.00113 0.00125 0.00092 0.00105 0.00005 0.00003 -0.00007 -0.00008 -0.00011 -0.00002 0.00001 0.00010 0.00010 0.00014 0.00011 0.00015 0.00003 0.00000 -0.00007 -0.00010 -0.00010 -0.00015 -0.00006 -0.00010 0.00004 0.00008 0.00000 0.00003 2.41173 2.77713 1.87897 2.80113 2.81737 2.80764 2.78103 2.62397 1.92714 2.68149 1.94437 2.93186 2.10710 2.08996 2.91102 2.08920 2.11492 2.91175 2.11674 2.08888 2.08687 2.08426 2.08622 2.08935 2.09042 2.09059 2.08620 2.08932 2.83894 2.68435 2.68285 2.65122 2.06892 2.66163 2.07323 2.69200 2.68064 2.07284 2.06496 1.80460 1.95859 1.98847 1.97585 2.11294 2.07482 2.08800 1.99969 1.87647 2.01183 1.92875 1.95917 1.90701 1.89203 1.90614 1.86925 1.96991 1.88245 1.93674 1.90260 1.91705 1.85061 1.97024 1.94731 1.87712 1.91587 1.89262 1.85589 1.97048 1.91391 1.87408 1.91279 1.90273 1.88776 1.92169 1.95395 1.92728 1.88261 1.89765 1.87898 1.92956 1.92009 1.95251 1.89908 1.87714 1.88383 2.11501 2.12691 2.04127 2.05169 2.16694 2.06420 2.11484 2.05640 2.11188 2.11740 2.10733 2.05746 2.06729 2.12752 2.08705 2.09336 2.09489 2.09491 2.08913 2.11090 2.08244 2.00871 -2.01371 1.46857 -0.64589 -2.71681 -2.54018 1.62854 -0.44239 -2.64498 -0.54215 1.47778 1.35734 -2.82302 -0.80309 1.29926 -0.86801 -2.89691 -2.71809 1.39782 -0.63107 1.50606 -2.63886 -0.59164 -1.50447 0.63380 2.68101 -0.01044 3.13390 2.99911 -0.13973 2.79489 -0.40227 0.60317 -2.59398 -2.97927 1.16502 -0.89807 -0.82542 -2.96431 1.25578 1.20559 -0.93330 -2.99639 1.03367 -1.06047 3.12938 -1.05760 3.13145 1.03811 -3.07827 1.11079 -0.98255 3.11707 1.01914 -1.07450 -0.98169 -3.07962 1.10992 1.03901 -1.05891 3.13062 -0.28762 2.82495 2.85120 -0.31941 3.13745 0.00778 0.02313 -3.10654 -3.13501 -0.04217 -0.02263 3.07021 -0.00269 3.13172 3.12660 -0.02217 0.00164 3.10226 -3.09254 0.00808 3.06857 -0.06584 -0.01878 3.12999 -3.06616 0.11573 0.01925 -3.08204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000008 0.005100 0.001394 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.433479e-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 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 12 5 39 6 7 8 9 12 33 16 38 9 19 20 10 21 22 11 23 24 25 26 27 28 29 30 31 32 13 14 15 17 34 18 35 17 18 36 37 1.2762 1.4697 0.9943 1.4822 1.4908 1.4858 1.4717 1.3886 1.0198 1.419 1.0289 1.5515 1.115 1.106 1.5405 1.1056 1.1192 1.5408 1.1201 1.1054 1.1043 1.1029 1.104 1.1056 1.1062 1.1063 1.104 1.1056 1.5023 1.4205 1.4197 1.403 1.0948 1.4085 1.0971 1.4246 1.4185 1.0969 1.0927 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 6 7 9 9 12 2 2 16 3 3 3 9 9 19 3 3 3 10 10 21 3 3 3 11 11 23 4 4 4 6 6 25 7 7 7 27 27 28 8 8 8 30 30 31 1 1 4 12 12 14 13 13 17 13 13 18 5 5 17 14 14 16 15 15 16 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 39 7 8 8 12 33 33 16 38 38 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 6 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 4 13 13 14 15 15 17 34 34 18 35 35 17 18 18 16 36 36 16 37 37 103.3931 112.2299 113.9309 113.2153 121.0594 118.88 119.6283 114.558 107.5084 115.2564 110.5206 112.2538 109.2601 108.4034 109.2041 107.1017 112.8652 107.858 110.9693 109.0156 109.8365 106.0282 112.8855 111.5709 107.5528 109.7707 108.443 106.3322 112.893 109.6582 107.3739 109.5938 109.0294 108.1622 110.1034 111.948 110.4242 107.8645 108.7311 107.6622 110.5585 110.0147 111.8634 108.8114 107.5567 107.9317 121.1836 121.8664 116.9499 117.5549 124.1554 118.2694 121.1717 117.8237 121.001 121.3193 120.7331 117.8908 118.4433 121.9003 119.5806 119.9397 120.0284 120.0306 119.6972 120.9534 119.3084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 12 12 12 33 33 33 9 9 33 33 2 2 38 38 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 1 1 4 4 12 12 15 15 12 12 14 14 13 13 34 34 13 13 35 35 5 5 18 18 5 5 17 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 16 38 9 19 20 9 19 20 10 21 22 10 21 22 11 23 24 11 23 24 6 25 26 6 25 26 1 13 1 13 17 18 17 18 4 25 26 4 25 26 4 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 15 14 15 17 34 17 34 18 35 18 35 16 36 16 36 16 37 16 37 14 36 14 36 15 37 15 115.163 -115.3398 84.1082 -37.0486 -155.7046 -145.5561 93.2871 -25.3689 -151.5385 -31.0492 84.6812 77.7605 -161.7503 -46.0199 74.5103 -49.6624 -165.9069 -155.6442 80.1831 -36.0614 86.2522 -151.2409 -33.9445 -86.1735 36.3334 153.6298 -0.5727 179.573 171.7971 -8.0572 160.1387 -23.0421 34.5967 -148.5842 -170.7133 66.7439 -51.4702 -47.2982 -169.841 71.9449 69.066 -53.4769 -171.6909 59.2284 -60.7511 179.3075 -60.5966 179.4239 59.4826 -176.3687 63.6518 -56.2896 178.6412 58.4334 -61.5157 -56.2038 -176.4116 63.6393 59.5732 -60.6346 179.4163 -16.5443 161.786 163.309 -18.3607 179.7601 0.444 1.3289 -177.9871 -179.6161 -2.4151 -1.297 175.9041 -0.1596 179.4263 179.1348 -1.2793 0.0926 177.7467 -177.1854 0.4687 175.8221 -3.7638 -1.0728 179.3413 -175.6805 6.6266 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.1579999999999 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AuxInfo=1/0/N:10,11,7,8,14,15,17,18,9,6,13,16,12,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,17.1/rA:39O1ONNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s3;s3;s4s6;s7;s8;s1s4;s12;s13;s13;s5;s14s16;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s14;s15;s17;s18;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.433823 0.000000 4.386525 10.883327 0.000000 2.322065 7.178857 3.803741 0.000000 6.486974 1.469685 10.120095 6.560517 0.000000 3.432754 9.459750 1.482231 2.519811 8.704156 0.000000 4.215285 11.328123 1.490832 4.425505 10.445216 2.468116 0.000000 5.710419 11.871252 1.485750 4.960995 11.114132 2.488184 2.485214 0.000000 2.813767 8.645086 2.493253 1.471708 8.017181 1.551470 3.211343 3.757725 0.000000 5.369136 12.571955 2.525923 5.592985 11.738453 3.787462 1.540452 3.195833 4.253103 0.000000 6.574357 12.074380 2.522343 5.302819 11.476404 3.168458 3.818251 1.540839 4.157965 4.321213 0.000000 1.276204 6.577020 4.552180 1.388580 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4.002310 3.021813 4.261785 4.974855 5.162301 6.903924 6.268627 6.425400 0.000000 4.224684 9.437375 2.121712 2.847127 8.758510 1.105974 3.381458 2.524508 2.181528 4.629551 2.756498 3.838844 4.934988 5.956839 5.402645 7.451584 7.133226 6.679643 1.786560 0.000000 3.251516 10.542137 2.110857 3.846605 9.639182 2.496211 1.105560 3.396424 2.814200 2.169114 4.623000 3.976879 5.446352 6.036788 6.509517 8.245796 7.438174 7.835387 2.434925 3.573673 0.000000 4.582166 11.652852 2.160872 5.025744 10.670781 2.953259 1.119184 2.666533 3.987050 2.189892 4.180368 5.232518 6.617956 7.113338 7.681325 9.321809 8.474483 8.965847 2.739901 3.740441 1.777108 0.000000 5.801052 11.756127 2.164681 5.180002 10.923869 2.708811 2.941431 1.120124 4.200129 3.907133 2.190087 5.880212 7.094424 7.852539 7.798776 9.635343 9.089482 9.048385 2.926412 2.583806 3.772364 2.718590 0.000000 6.369108 12.853083 2.102367 5.857789 12.063813 3.402089 2.538893 1.105391 4.563482 2.755968 2.161884 6.607909 7.988575 8.807572 8.723913 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2.183902 5.092563 4.592915 1.786087 0.000000 5.607408 12.981385 3.476830 6.233005 12.079052 4.600259 2.187684 4.156508 5.003598 1.106192 5.379370 6.427700 7.899062 8.426992 8.952460 10.688266 9.825522 10.288794 4.724475 5.522187 2.509122 2.508068 4.717823 3.647021 5.403128 4.326026 1.796320 1.785572 0.000000 7.567836 12.930817 3.473779 6.321708 12.327446 4.143610 4.630685 2.189811 5.233393 5.036704 1.106293 7.388366 8.561932 9.575888 8.945205 11.053206 10.762208 10.206298 4.857710 3.637811 5.529253 4.811834 2.509436 2.503270 4.983328 5.826690 5.283434 4.496141 6.044737 0.000000 6.818292 12.393976 2.774066 5.495092 11.868591 3.584769 3.986775 2.181131 4.232248 4.163803 1.103969 6.644537 7.911010 9.033383 8.265671 10.533733 10.271288 9.603494 4.558077 3.350684 4.754238 4.571446 3.106201 2.500873 3.748797 4.696583 4.063051 3.804968 5.259427 1.797294 0.000000 6.289427 11.221133 2.826578 4.735004 10.685558 2.923974 4.278537 2.205768 3.808559 5.024192 1.105626 5.905653 6.987482 8.096386 7.249514 9.417556 9.233331 8.500240 3.780663 2.187647 4.894262 4.667058 2.576663 3.099162 3.496678 4.606310 5.093926 4.861692 6.081546 1.784438 1.786827 0.000000 3.227126 6.758054 4.385251 1.019808 6.284227 3.043584 5.222820 5.356922 2.157705 6.390243 5.446387 2.090049 2.617593 3.985425 2.612438 4.959504 4.968655 3.950821 3.294518 3.004214 4.761366 5.803113 5.535901 6.337365 2.416290 2.974942 6.182630 7.039546 7.109905 6.411275 5.661384 4.703104 0.000000 2.497486 5.842721 6.623389 4.002754 4.619129 5.478554 6.465842 7.777217 5.025806 7.712597 8.623466 2.651558 2.160630 1.094832 3.420721 3.448482 2.179271 3.919577 4.742562 6.004884 5.549614 6.566912 7.611762 8.507149 5.974796 4.924909 7.834681 8.635661 7.837106 9.532770 9.022575 8.184916 4.485144 0.000000 4.074762 4.849075 6.425314 2.690910 4.629287 5.081671 7.115379 7.442718 4.056637 8.247187 7.496235 2.840108 2.193451 3.442007 1.097113 3.425370 3.915472 2.152467 5.149545 5.056727 6.482950 7.676915 7.578130 8.415583 4.245459 4.589080 7.963407 8.989904 8.862331 8.438667 7.666111 6.692107 2.088784 4.337276 0.000000 4.904706 4.071689 8.938923 5.861528 2.667057 7.659507 8.925365 10.011100 7.141296 10.203646 10.706753 4.670397 3.450833 2.170650 3.916575 2.190108 1.096898 3.451906 6.963817 7.975374 8.039260 9.003699 9.766033 10.828181 7.956890 7.193055 10.287703 11.109592 10.352254 11.577306 11.146117 10.112294 5.993837 2.515895 5.012247 0.000000 5.849386 2.476718 8.768727 5.032232 2.717848 7.357956 9.383521 9.730269 6.469076 10.588093 9.796562 4.760250 3.457792 3.917089 2.181975 2.173441 3.443455 1.092725 7.228267 7.266097 8.687227 9.822566 9.719873 10.732632 6.725796 6.940640 10.358326 11.361516 11.124375 10.670598 10.051903 8.922644 4.465441 5.011245 2.483937 4.350276 0.000000 6.830267 2.031896 10.701828 7.202041 1.028947 9.324520 10.903494 11.746713 8.629167 12.170024 12.203482 6.267377 4.800199 4.018666 4.496443 2.078069 2.636296 3.321010 8.800000 9.467098 10.042136 11.097740 11.550235 12.655797 9.237880 8.817334 12.125227 13.061040 12.427218 13.072149 12.590941 11.461289 7.035621 4.752230 5.430051 2.468950 3.635124 0.000000 7.990705 0.994319 11.219474 7.585194 1.955920 9.764722 11.745620 12.112394 9.053070 13.040950 12.253503 7.074628 5.604370 5.415905 4.679336 2.984321 4.279383 3.285181 9.443494 9.638999 11.020276 12.028955 11.937410 13.127313 9.423953 9.496360 12.915836 13.827691 13.495283 13.053795 12.626953 11.352511 7.075735 6.400811 5.234780 4.608501 2.808805 2.597942 0.000000 1.1701303 0.1208840 0.1140030 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= 211 211 211 211 211 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 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= 11325 NPrTT= 57057 LenC2= 9258 LenP2D= 29228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.49D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -821.118891374725 -821.121984955016 -0.003093580292 -821.372796908593 -0.250811953577 -820.254221879322 1.118575029271 -821.410096429386 -1.155874550064 -821.521568651264 -0.111472221878 -821.525005194316 -0.003436543052 -821.525223572174 -0.000218377857 -821.525360176171 -0.000136603997 -821.525368395838 -0.000008219668 -821.525425810324 -0.000057414486 -821.525425657436 0.000000152888 -821.525426021323 -0.000000363887 -821.525426078552 -0.000000057229 -821.525426104725 -0.000000026173 -821.525426105308 -0.000000000583 -821.525426105353 -0.000000000045 -821.525426105372 -0.000000000019 -821.525426105 18 8.188696198384e+02 -4.471255594394e+03 1.553519253584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14945465e+00 -1.66340386e+00 4.26763874e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.036924007 0.048722887 0.026519988 -0.017508457 -0.005513897 -0.030908824 -0.000799581 -0.002386210 -0.003515238 -0.014635175 -0.001270142 0.001214756 0.040467602 0.030419606 0.037334586 -0.001931326 0.000303128 -0.009923944 0.014180904 0.005836361 -0.014280074 0.006728758 -0.016193427 -0.008305679 -0.003984408 0.007361764 -0.006068850 0.010856146 0.008050438 0.003778559 0.001214558 -0.010647836 0.008667308 -0.023973666 -0.038435254 -0.017774236 0.043142588 -0.000187332 -0.012456370 -0.019798735 0.004686224 0.017944980 -0.024465644 -0.012461380 -0.009240748 -0.035828336 -0.015062763 -0.006511279 0.002190815 0.010580148 0.017056796 0.004608986 -0.010569999 -0.022356664 -0.005997259 0.006037233 0.010970223 0.002660407 -0.006589220 0.000552330 -0.009299625 -0.000466127 -0.002747261 -0.004752995 0.006130559 0.012050791 -0.001760951 0.006409056 0.013723571 0.004813689 0.006071785 -0.002630881 0.008419119 -0.001582880 -0.004801450 0.004569231 0.005633167 0.001965374 -0.000196183 -0.004637091 -0.003912997 0.005272175 -0.002478565 0.003623485 0.001514548 0.006749352 -0.000949316 0.004380207 -0.003969183 0.003851430 -0.000643626 0.000195878 -0.006118961 -0.006035209 -0.002411728 0.001198092 -0.006147759 -0.002821028 0.002264927 0.006277953 0.003238780 0.000486147 0.005090311 0.000164939 -0.004622395 -0.004592269 0.001503945 0.005306470 -0.006653334 -0.001418973 -0.001399438 -0.006415557 0.007573327 0.003234344 -0.007891907 -0.026565542 -0.003219553 0.048722887 0.013801246 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -821.562608599454 -821.562633353693 -0.000024754239 -821.562632601453 0.000000752240 -821.562633493215 -0.000000891763 -821.562633537980 -0.000000044765 -821.562633542626 -0.000000004646 -821.562633543030 -0.000000000404 -821.562633543067 -0.000000000037 -821.562633543068 -0.000000000001 -821.562633543 9 8.174799187058e+02 -4.421022523106e+03 1.529279222260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.815566 -18.719438 -14.069244 -14.018368 -13.977094 -9.990755 -9.958050 -9.921305 -9.918106 -9.913402 -9.912835 -9.911757 -9.910352 -9.909973 -9.908907 -9.906101 -9.878200 -9.872356 -0.994880 -0.931869 -0.836093 -0.821938 -0.819211 -0.764991 -0.688750 -0.683547 -0.677515 -0.666694 -0.630120 -0.581122 -0.566414 -0.550677 -0.548570 -0.525293 -0.497134 -0.493365 -0.487908 -0.475995 -0.429495 -0.422932 -0.413072 -0.406538 -0.396908 -0.393211 -0.383653 -0.380066 -0.377411 -0.368125 -0.360252 -0.351115 -0.342668 -0.333110 -0.327821 -0.324431 -0.318226 -0.308942 -0.305178 -0.302216 -0.298124 -0.282016 -0.279064 -0.267714 -0.262862 -0.233669 -0.209080 -0.194208 -0.188499 -0.151125 -0.061654 -0.043456 -0.009183 0.023511 0.047774 0.055548 0.077309 0.088923 0.093317 0.095598 0.103143 0.107812 0.112364 0.118757 0.127012 0.136395 0.145663 0.147198 0.153808 0.162698 0.164119 0.165135 0.174190 0.176927 0.180970 0.184062 0.188616 0.193421 0.195045 0.203879 0.205596 0.210368 0.219069 0.219741 0.226620 0.237975 0.250527 0.267702 0.270863 0.274245 0.281771 0.284663 0.291286 0.303237 0.308170 0.313941 0.317292 0.321021 0.327681 0.337324 0.345321 0.348245 0.358420 0.360849 0.367811 0.383755 0.384757 0.388995 0.395049 0.400828 0.407331 0.413059 0.417247 0.425971 0.432483 0.443696 0.447035 0.454540 0.456001 0.461922 0.469201 0.486488 0.496357 0.498517 0.505601 0.518013 0.526639 0.564619 0.582279 0.595248 0.620582 0.632450 0.638144 0.647288 0.670061 0.675223 0.695390 0.717960 0.733936 0.760344 0.777498 0.788485 0.806144 0.823301 0.846616 0.855084 0.859062 0.884429 0.884648 0.903058 0.917311 0.923308 0.927580 0.939770 0.952339 0.965156 0.978846 0.987119 1.004737 1.025922 1.032537 1.045787 1.061020 1.073840 1.083795 1.091597 1.101511 1.118532 1.120424 1.137204 1.154864 1.181213 1.202278 1.216141 1.230485 1.268194 1.286450 1.347545 1.371146 1.378691 1.414907 1.461409 1.496600 1.554046 1.574007 1.733794 22.278407 22.504075 22.506459 22.549408 22.564612 22.571020 22.584870 22.635792 22.650516 22.660322 22.667680 22.714256 22.776976 31.466070 31.506451 31.550255 41.415536 41.584033 29.119343 29.117821 22.048295 22.045655 22.049719 15.957151 15.956175 15.958233 15.954890 15.953758 15.954717 15.959321 15.958096 15.954765 15.954593 15.959113 15.957169 15.957176 2.458268 2.421236 2.005726 1.840341 1.971450 1.713155 1.586466 1.620417 1.399823 1.635653 1.560836 1.627037 1.446812 1.452771 1.527077 1.593285 1.353365 1.181268 1.716062 1.608906 1.335608 1.066411 1.351067 1.359041 1.754719 1.302850 1.148076 1.214446 1.126215 1.269513 1.411180 1.627143 1.177721 1.250997 1.696730 1.336083 1.322233 1.253612 1.442898 1.243844 1.177003 1.286739 1.225014 2.102550 1.836292 1.147572 2.011698 2.203319 1.823020 1.700423 1.793133 1.403574 2.617718 1.955902 1.514465 1.468119 1.592727 1.117708 1.058027 1.108766 1.254896 1.686978 1.114649 1.705907 1.153890 1.262252 1.369440 1.329658 1.250400 1.275044 1.378043 1.165007 1.142067 1.280055 1.076255 1.674319 1.098569 1.120318 1.137754 1.378786 1.380276 1.164877 1.308394 1.346830 1.447975 1.633598 1.795946 1.365072 1.325085 1.560564 1.639020 1.425692 1.579489 1.611633 1.408899 1.484334 1.457725 1.454061 1.384778 1.636034 1.754178 2.033999 1.880182 1.923461 1.638199 1.911534 1.787697 1.995703 1.981858 1.885640 1.766247 2.225379 2.301722 2.194440 1.654366 2.189475 2.045332 1.990502 2.084727 1.985239 2.518948 2.305826 1.882846 2.217423 2.083837 2.105859 2.283652 2.253097 2.228663 2.189373 3.413527 2.663323 2.273280 2.223700 2.404405 2.138072 2.159055 2.363045 2.243828 2.408907 2.537984 2.355658 2.531949 2.763038 2.726469 2.710484 2.640670 2.688486 2.860290 2.911242 2.890644 2.818446 2.911795 2.783130 2.724119 2.839100 2.919713 2.932063 2.902523 2.917432 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13251 0.85921 0.96978 0.86370 1.25823 1.06684 1.05312 0.41584 0.28148 0.39296 1.13254 0.85925 0.96532 0.93573 1.23691 1.05926 1.07555 0.46139 0.29051 0.39443 1.15939 0.83093 0.82730 0.75758 0.90082 0.90096 1.20934 0.05774 0.04543 0.41715 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0.82183 0.88883 0.85148 -0.07685 -0.02063 0.01778 1.17432 0.81413 0.74444 0.55608 0.91908 0.86688 0.84773 0.12401 0.15246 0.21443 1.17433 0.81412 0.74681 0.53366 0.91384 0.87338 0.84394 0.09790 0.19834 0.18787 0.51229 0.25180 0.51820 0.28933 0.51601 0.24787 0.51303 0.29766 0.51293 0.29941 0.51787 0.27636 0.51400 0.25402 0.51007 0.24360 0.50933 0.26518 0.51251 0.28389 0.50941 0.28318 0.50955 0.28468 0.50911 0.26298 0.51283 0.28269 0.49890 0.20647 0.50951 0.21586 0.51765 0.27118 0.51398 0.25801 0.51164 0.23202 0.49796 0.20361 0.48372 0.14628 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.293665 -0.410877 -0.106658 -0.375698 -0.368690 -0.343916 -0.338771 -0.326182 -0.402708 -0.671361 -0.673363 0.157714 0.273069 -0.347362 -0.336304 0.429092 -0.413560 -0.384173 0.235909 0.192466 0.236120 0.189310 0.187655 0.205772 0.231976 0.246332 0.225493 0.203601 0.207407 0.205766 0.227909 0.204482 0.294626 0.274632 0.211164 0.228018 0.256339 0.298435 0.369999 0.00000 -9.88383724e-01 -1.36354976e+00 4.06697497e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5122 -3.4658 1.0337 4.4036 -84.5572 -105.0495 -110.6935 0.9427 -5.2155 4.5356 15.5429 -4.9494 -10.5934 0.9427 -5.2155 4.5356 -203.1321 -2.7022 -6.5337 -55.9938 -13.0414 77.0508 -12.0049 7.2991 -0.0973 -16.3038 -9464.0539 -1057.4651 -401.1869 317.8334 -330.6384 194.9100 -31.9507 -29.0255 -37.0041 -1700.7037 -1932.0185 -230.2221 20.7056 -18.7733 29.3781 0 -821.5626335 5.411E-9 1.712E-5 11.5557354,-3.6797736,-7.8759618,0.7009015,-3.8776289,3.3720929 C01 [X(C13H21N3O2)] -0.9883837 -1.3635498 0.4066975 @ 0.000000371 0.000000410 0.000013884 0.000006532 0.000025633 0.000049590 0.000032988 -0.000015393 -0.000014305 0.000011288 0.000015990 0.000023619 -0.000032909 -0.000030586 -0.000065486 -0.000017545 -0.000014326 0.000003294 -0.000011225 0.000013312 0.000035926 -0.000010299 0.000016907 0.000001007 -0.000028873 -0.000013342 -0.000008377 -0.000009511 -0.000009692 -0.000002854 -0.000013149 0.000007258 -0.000003056 0.000019021 -0.000014173 -0.000043384 -0.000050825 0.000012149 0.000016923 0.000034716 -0.000002611 -0.000015281 0.000052338 -0.000002020 -0.000007120 0.000033474 0.000018682 0.000016765 -0.000024212 -0.000019253 -0.000010197 -0.000051506 0.000010967 0.000026807 0.000002378 0.000000223 -0.000002706 0.000001312 0.000003640 0.000010662 0.000004394 -0.000000361 -0.000004956 0.000002095 -0.000001482 -0.000010452 -0.000000714 0.000002045 -0.000000047 0.000005195 -0.000004136 -0.000002626 0.000002396 0.000003351 0.000002472 0.000007697 0.000003578 0.000005482 0.000001313 0.000005014 0.000000867 0.000000729 0.000006777 0.000000385 0.000006891 0.000006939 -0.000000609 0.000001585 -0.000001594 0.000003888 0.000001912 0.000001715 0.000005004 0.000001287 -0.000006768 0.000006748 0.000005933 0.000000817 -0.000008259 -0.000005500 -0.000003772 0.000000183 -0.000014644 -0.000006343 0.000001889 0.000000258 0.000004766 -0.000005954 0.000016383 -0.000008030 -0.000012448 0.000005684 -0.000009455 0.000001209 0.000012741 0.000003162 -0.000008489 230.1579999999999 AuxInfo=1/0/N:10,11,7,8,14,15,17,18,9,6,13,16,12,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,17.1/rA:39O1ONNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s3;s3;s4s6;s7;s8;s1s4;s12;s13;s13;s5;s14s16;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s14;s15;s17;s18;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000125600 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H21N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.1579999999999 0 1 AuxInfo=1/0/N:10,11,7,8,14,15,17,18,9,6,13,16,12,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,17.1/rA:39O1ONNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s3;s3;s4s6;s7;s8;s1s4;s12;s13;s13;s5;s14s16;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s14;s15;s17;s18;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14309.inp" -scrdir="/scratch/" chk=000125600-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 000125600 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000157 0.000040 0.077728 0.027737 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.206469e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1252.7007573253 222 516 222 68 68 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 0 230.1579999999999 AuxInfo=1/0/N:10,11,7,8,14,15,17,18,9,6,13,16,12,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,17.1/rA:39O1ONNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s3;s3;s4s6;s7;s8;s1s4;s12;s13;s13;s5;s14s16;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s14;s15;s17;s18;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.433823 0.000000 4.386525 10.883327 0.000000 2.322065 7.178858 3.803740 0.000000 6.486974 1.469685 10.120095 6.560517 0.000000 3.432754 9.459751 1.482231 2.519811 8.704156 0.000000 4.215285 11.328123 1.490832 4.425505 10.445217 2.468117 0.000000 5.710419 11.871252 1.485750 4.960995 11.114132 2.488184 2.485213 0.000000 2.813767 8.645086 2.493253 1.471707 8.017181 1.551470 3.211344 3.757725 0.000000 5.369136 12.571955 2.525922 5.592984 11.738453 3.787462 1.540451 3.195832 4.253102 0.000000 6.574357 12.074380 2.522343 5.302819 11.476404 3.168457 3.818251 1.540839 4.157965 4.321213 0.000000 1.276204 6.577021 4.552180 1.388581 5.765474 3.320961 4.786438 5.790175 2.490533 6.001044 6.389696 0.000000 2.431046 5.096196 5.964204 2.464938 4.265815 4.630794 6.253376 7.108771 3.841998 7.498612 7.605989 1.502301 0.000000 2.858459 4.864415 6.851315 3.725802 3.728836 5.576027 6.912811 7.985680 4.975651 8.181966 8.655462 2.499834 1.420512 0.000000 3.716678 4.229677 6.710574 2.954545 3.755366 5.324988 7.231395 7.769478 4.417267 8.440639 8.008866 2.582135 1.419715 2.437982 0.000000 5.105517 2.430473 8.738684 5.168448 1.419037 7.339761 9.056007 9.775884 6.616891 10.332752 10.168915 4.349994 2.849272 2.447983 2.444515 0.000000 4.255449 3.720304 8.189183 4.908734 2.443083 6.862817 8.302233 9.272703 6.253025 9.583570 9.869837 3.806245 2.459524 1.402964 2.819680 1.424554 0.000000 4.883600 2.828409 8.076844 4.354203 2.480601 6.664888 8.577165 9.091557 5.821216 9.812807 9.309261 3.867380 2.465397 2.825164 1.408462 1.418537 2.456971 0.000000 2.942067 9.141140 2.166139 2.672551 8.244001 1.115044 2.605718 3.058745 2.177773 4.112902 4.002310 3.021812 4.261784 4.974855 5.162301 6.903924 6.268627 6.425400 0.000000 4.224685 9.437375 2.121712 2.847127 8.758510 1.105974 3.381458 2.524507 2.181529 4.629550 2.756498 3.838844 4.934989 5.956839 5.402645 7.451584 7.133226 6.679643 1.786561 0.000000 3.251516 10.542138 2.110857 3.846605 9.639182 2.496212 1.105560 3.396424 2.814200 2.169114 4.623001 3.976879 5.446352 6.036788 6.509516 8.245797 7.438175 7.835388 2.434925 3.573673 0.000000 4.582166 11.652852 2.160871 5.025744 10.670781 2.953259 1.119183 2.666532 3.987050 2.189892 4.180367 5.232517 6.617956 7.113337 7.681324 9.321809 8.474483 8.965847 2.739901 3.740440 1.777107 0.000000 5.801052 11.756127 2.164681 5.180002 10.923868 2.708810 2.941431 1.120124 4.200129 3.907132 2.190086 5.880211 7.094424 7.852538 7.798776 9.635343 9.089482 9.048385 2.926412 2.583805 3.772364 2.718589 0.000000 6.369108 12.853083 2.102367 5.857789 12.063813 3.402088 2.538893 1.105391 4.563482 2.755968 2.161884 6.607909 7.988575 8.807572 8.723913 10.709460 10.131862 10.064482 3.885943 3.601898 3.613319 2.618990 1.781272 0.000000 3.815762 9.036369 2.798095 2.116355 8.566789 2.185345 3.758112 3.880376 1.104329 4.533166 3.895049 3.349178 4.547776 5.805044 4.842966 7.193839 7.004957 6.230653 3.088539 2.470589 3.554339 4.650770 4.508104 4.668390 0.000000 2.479247 8.992038 2.668166 2.086092 8.310645 2.177013 2.876156 4.118180 1.102934 3.731903 4.742844 2.604435 4.062575 5.039743 4.828995 6.892147 6.380051 6.219613 2.577675 3.083530 2.214319 3.752660 4.642934 4.716736 1.787549 0.000000 5.384040 12.409722 2.783977 5.412741 11.676951 3.938036 2.181932 3.638597 4.030926 1.103982 4.464425 5.920625 7.416576 8.211928 8.253283 10.259227 9.602578 9.644019 4.459120 4.774728 2.510431 3.106473 4.524383 3.335380 4.111346 3.426947 0.000000 6.319362 13.407451 2.824548 6.331779 12.587534 4.261853 2.206495 2.955890 4.938795 1.105643 3.977544 6.864434 8.354819 9.079745 9.240349 11.186368 10.474076 10.620484 4.665859 4.914857 3.105171 2.578141 3.696148 2.183902 5.092563 4.592915 1.786087 0.000000 5.607408 12.981386 3.476830 6.233005 12.079053 4.600259 2.187683 4.156508 5.003598 1.106192 5.379369 6.427700 7.899062 8.426992 8.952460 10.688266 9.825522 10.288794 4.724475 5.522187 2.509122 2.508067 4.717822 3.647021 5.403128 4.326027 1.796321 1.785572 0.000000 7.567837 12.930817 3.473780 6.321708 12.327446 4.143610 4.630685 2.189811 5.233394 5.036705 1.106293 7.388366 8.561932 9.575888 8.945205 11.053207 10.762208 10.206299 4.857710 3.637811 5.529254 4.811834 2.509436 2.503270 4.983328 5.826690 5.283434 4.496141 6.044737 0.000000 6.818291 12.393976 2.774066 5.495092 11.868590 3.584768 3.986774 2.181130 4.232248 4.163803 1.103969 6.644536 7.911010 9.033382 8.265670 10.533733 10.271288 9.603494 4.558077 3.350683 4.754238 4.571445 3.106200 2.500873 3.748796 4.696583 4.063050 3.804968 5.259426 1.797295 0.000000 6.289428 11.221134 2.826578 4.735004 10.685558 2.923974 4.278537 2.205768 3.808559 5.024192 1.105626 5.905653 6.987482 8.096386 7.249514 9.417557 9.233332 8.500241 3.780664 2.187646 4.894263 4.667057 2.576663 3.099161 3.496678 4.606311 5.093925 4.861692 6.081545 1.784438 1.786826 0.000000 3.227126 6.758054 4.385251 1.019808 6.284227 3.043584 5.222820 5.356922 2.157705 6.390243 5.446388 2.090049 2.617593 3.985424 2.612437 4.959504 4.968654 3.950821 3.294518 3.004215 4.761367 5.803113 5.535901 6.337365 2.416291 2.974942 6.182630 7.039546 7.109906 6.411276 5.661384 4.703105 0.000000 2.497485 5.842722 6.623388 4.002754 4.619129 5.478553 6.465841 7.777216 5.025806 7.712596 8.623466 2.651558 2.160629 1.094832 3.420721 3.448482 2.179271 3.919577 4.742561 6.004884 5.549614 6.566911 7.611761 8.507149 5.974796 4.924908 7.834680 8.635661 7.837106 9.532770 9.022574 8.184915 4.485143 0.000000 4.074762 4.849075 6.425315 2.690911 4.629287 5.081672 7.115380 7.442718 4.056637 8.247187 7.496235 2.840109 2.193451 3.442007 1.097113 3.425370 3.915471 2.152467 5.149546 5.056728 6.482951 7.676915 7.578130 8.415583 4.245460 4.589080 7.963407 8.989904 8.862331 8.438668 7.666111 6.692107 2.088784 4.337276 0.000000 4.904707 4.071690 8.938923 5.861528 2.667057 7.659508 8.925366 10.011101 7.141296 10.203646 10.706753 4.670398 3.450834 2.170651 3.916575 2.190108 1.096898 3.451906 6.963817 7.975375 8.039260 9.003700 9.766033 10.828181 7.956891 7.193055 10.287704 11.109592 10.352255 11.577306 11.146117 10.112295 5.993837 2.515895 5.012247 0.000000 5.849386 2.476719 8.768727 5.032232 2.717849 7.357956 9.383521 9.730269 6.469076 10.588092 9.796561 4.760251 3.457792 3.917089 2.181975 2.173441 3.443455 1.092725 7.228266 7.266097 8.687227 9.822565 9.719873 10.732632 6.725796 6.940640 10.358325 11.361516 11.124375 10.670598 10.051903 8.922644 4.465441 5.011245 2.483937 4.350277 0.000000 6.830268 2.031896 10.701828 7.202041 1.028948 9.324521 10.903495 11.746713 8.629168 12.170024 12.203482 6.267378 4.800199 4.018666 4.496443 2.078069 2.636296 3.321010 8.800000 9.467098 10.042136 11.097741 11.550236 12.655797 9.237881 8.817334 12.125228 13.061041 12.427218 13.072149 12.590941 11.461290 7.035621 4.752231 5.430051 2.468951 3.635124 0.000000 7.990705 0.994318 11.219474 7.585195 1.955920 9.764722 11.745620 12.112394 9.053070 13.040950 12.253503 7.074629 5.604370 5.415905 4.679336 2.984321 4.279382 3.285181 9.443494 9.639000 11.020276 12.028955 11.937409 13.127313 9.423953 9.496360 12.915836 13.827691 13.495283 13.053795 12.626953 11.352512 7.075734 6.400811 5.234779 4.608501 2.808806 2.597941 0.000000 C13H21N3O2 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 0 230.1579999999999 AuxInfo=1/0/N:10,11,7,8,14,15,17,18,9,6,13,16,12,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,17.1/rA:39O1ONNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s3;s3;s4s6;s7;s8;s1s4;s12;s13;s13;s5;s14s16;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s14;s15;s17;s18;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1701303 0.1208840 0.1140030 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= 11325 NPrTT= 57057 LenC2= 9258 LenP2D= 29228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.49D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -821.187020215080 -821.100417515489 0.086602699591 -821.376162428511 -0.275744913022 -821.429208585970 -0.053046157459 -821.550900597965 -0.121692011995 -821.560428447755 -0.009527849790 -821.562119475007 -0.001691027252 -821.562543183047 -0.000423708040 -821.562559453530 -0.000016270483 -821.562619782985 -0.000060329456 -821.562618285085 0.000001497900 -821.562620149203 -0.000001864118 -821.562620209679 -0.000000060476 -821.562620243433 -0.000000033755 -821.562620248231 -0.000000004798 -821.562620248454 -0.000000000223 -821.562620248458 -0.000000000005 -821.562620248483 -0.000000000024 -821.562620248 18 8.174800120348e+02 -4.421022879916e+03 1.529279490307e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 939524096 MDV= 632986700 LenX= 632986700 LenY= 632936975 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= 24753 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311924019. 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= 24753 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= 1.05D-14 1.00D-09 XBig12= 4.90D+02 1.57D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.44D+02 2.53D+00. 117 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 5.24D-01 8.52D-02. 117 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 2.23D-04 1.28D-03. 63 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 2.24D-08 2.14D-05. 4 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 3.57D-12 3.34D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.11D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 9.06D-15 Solved reduced A of dimension 537 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.974 9.504 162.963 13.649 -14.845 116.232 419.080 30.824 318.652 32.948 -51.116 200.010 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2452.500S Sun Jul 2 07:27:14 2017 -18.81556 -18.71944 -14.06924 -14.01837 -13.97708 -9.99076 -9.95805 -9.92130 -9.91810 -9.91340 -9.91283 -9.91176 -9.91035 -9.90997 -9.90891 -9.90610 -9.87820 -9.87235 -0.99488 -0.93187 -0.83609 -0.82193 -0.81921 -0.76499 -0.68875 -0.68355 -0.67752 -0.66669 -0.63012 -0.58112 -0.56641 -0.55068 -0.54857 -0.52529 -0.49713 -0.49336 -0.48791 -0.47599 -0.42949 -0.42293 -0.41307 -0.40654 -0.39691 -0.39321 -0.38365 -0.38007 -0.37741 -0.36813 -0.36025 -0.35111 -0.34266 -0.33311 -0.32782 -0.32443 -0.31823 -0.30894 -0.30518 -0.30222 -0.29812 -0.28202 -0.27906 -0.26771 -0.26286 -0.23366 -0.20908 -0.19421 -0.18850 -0.15111 -0.06165 -0.04346 -0.00918 0.02351 0.04778 0.05555 0.07731 0.08893 0.09332 0.09560 0.10315 0.10781 0.11237 0.11876 0.12701 0.13640 0.14567 0.14721 0.15381 0.16270 0.16413 0.16514 0.17419 0.17693 0.18097 0.18407 0.18862 0.19342 0.19504 0.20388 0.20559 0.21038 0.21906 0.21975 0.22663 0.23798 0.25053 0.26770 0.27086 0.27426 0.28179 0.28467 0.29128 0.30322 0.30818 0.31394 0.31730 0.32100 0.32768 0.33734 0.34533 0.34826 0.35842 0.36085 0.36781 0.38374 0.38472 0.38899 0.39504 0.40083 0.40735 0.41306 0.41725 0.42596 0.43249 0.44369 0.44703 0.45453 0.45601 0.46192 0.46921 0.48650 0.49633 0.49850 0.50559 0.51802 0.52667 0.56463 0.58229 0.59526 0.62058 0.63245 0.63813 0.64737 0.67007 0.67523 0.69537 0.71797 0.73392 0.76036 0.77750 0.78849 0.80614 0.82329 0.84660 0.85506 0.85906 0.88444 0.88464 0.90305 0.91730 0.92331 0.92757 0.93976 0.95233 0.96515 0.97884 0.98712 1.00475 1.02590 1.03255 1.04585 1.06103 1.07384 1.08379 1.09159 1.10151 1.11852 1.12042 1.13720 1.15486 1.18122 1.20228 1.21614 1.23049 1.26818 1.28644 1.34752 1.37115 1.37869 1.41490 1.46141 1.49662 1.55406 1.57400 1.73378 22.27841 22.50408 22.50646 22.54941 22.56461 22.57102 22.58487 22.63579 22.65051 22.66033 22.66768 22.71426 22.77698 31.46607 31.50645 31.55027 41.41554 41.58404 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.293620 -0.410886 -0.106699 -0.375637 -0.368683 -0.343812 -0.338835 -0.326178 -0.402794 -0.671268 -0.673417 0.157606 0.273070 -0.347380 -0.336325 0.429062 -0.413477 -0.384207 0.235894 0.192439 0.236157 0.189310 0.187671 0.205768 0.231982 0.246382 0.225471 0.203582 0.207397 0.205784 0.227924 0.204495 0.294621 0.274631 0.211184 0.228017 0.256345 0.298432 0.369993 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 O O N N N C C C C C C C C C C C C C -0.293620 -0.040893 -0.106699 -0.081016 -0.070251 0.084521 0.086632 0.067261 0.075569 -0.034818 -0.035213 0.157606 0.273070 -0.072749 -0.125141 0.429062 -0.185460 -0.127862 0.00000 9.55723415e-01 1.30796762e+00 6.14260955e-01 2.69973548e+02 9.50379299e+00 1.62962592e+02 1.36485942e+01 -1.48447299e+01 1.16232131e+02 -15.6988 -0.0001 0.0004 0.0007 2.8185 4.0918 16.9283 18.6469 28.0691 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 15.9213 18.6034 28.0673 56.7097 61.5098 76.8985 81.8909 83.4390 110.8377 124.4488 173.4749 203.7085 225.8681 240.4268 245.2083 278.1633 291.4406 301.8941 313.6127 353.6623 388.2776 398.7819 408.6730 442.3971 468.0567 474.4508 488.1399 525.1999 542.5479 585.5040 630.8624 668.5743 682.3946 735.7239 749.9026 754.8593 794.1652 798.0458 821.5567 827.3013 836.5921 855.0859 916.6931 951.5502 968.3747 981.7331 989.0134 991.2195 1011.3960 1040.8003 1066.2038 1073.7338 1077.3376 1084.3988 1118.9753 1125.0972 1143.9659 1175.0382 1183.3451 1207.0862 1248.4756 1250.6699 1275.2723 1281.4570 1290.1990 1302.6922 1303.0671 1320.7422 1329.6763 1354.1187 1363.1895 1372.5278 1378.4601 1384.8674 1387.0567 1422.1942 1436.2982 1444.3290 1461.5384 1463.0670 1471.7312 1476.8275 1480.3196 1482.5389 1488.3757 1491.7884 1510.7129 1563.6863 1598.2190 1623.9995 2851.7128 2865.5980 2909.2050 2980.4472 2981.2301 3022.6540 3028.2172 3031.9277 3033.4834 3072.0185 3073.9843 3089.4481 3090.0948 3093.2988 3120.5255 3124.7631 3162.1642 3178.1726 3453.3856 3517.6116 3566.3076 3.7061 4.4925 4.4946 4.6032 3.1761 2.5308 2.6267 3.5473 4.3439 3.5704 1.4574 1.5523 3.0363 2.7941 2.3941 2.0634 2.9853 2.3448 3.5502 1.3918 3.9298 2.8443 2.8936 3.0610 4.1619 3.1583 2.3187 1.3311 3.5250 2.9681 6.5048 2.7033 4.2110 1.7887 3.7460 2.2718 1.1449 1.2433 1.9946 1.4246 1.9761 2.7817 1.9642 1.4036 3.7616 1.3654 2.2964 4.0216 2.8646 3.3266 1.9191 2.6471 1.9075 2.1812 1.3870 1.6710 2.5147 1.9050 1.1784 2.2704 1.5313 1.8095 2.0427 1.2111 1.2264 1.2806 1.1602 1.5580 1.3488 2.7743 1.3218 1.3013 1.3230 1.2466 1.2485 4.0654 1.1842 1.3949 1.0552 1.0558 1.1320 1.6509 1.0567 1.0743 1.0817 1.0990 2.6684 5.9245 6.3620 6.3819 1.0721 1.0715 1.0687 1.0356 1.0356 1.0620 1.0865 1.0887 1.0897 1.0984 1.0980 1.1003 1.1002 1.1044 1.0893 1.0891 1.0949 1.0936 1.0770 1.0685 1.0773 0.0006 0.0009 0.0021 0.0087 0.0071 0.0088 0.0104 0.0146 0.0314 0.0326 0.0258 0.0380 0.0913 0.0952 0.0848 0.0941 0.1494 0.1259 0.2057 0.1026 0.3491 0.2665 0.2847 0.3530 0.5372 0.4189 0.3255 0.2163 0.6113 0.5995 1.5253 0.7120 1.1553 0.5705 1.2412 0.7627 0.4254 0.4666 0.7932 0.5745 0.8149 1.1983 0.9725 0.7488 2.0783 0.7753 1.3234 2.3280 1.7265 2.1232 1.2854 1.7981 1.3044 1.5112 1.0232 1.2462 1.9390 1.5497 0.9722 1.9491 1.4062 1.6676 1.9573 1.1718 1.2028 1.2804 1.1607 1.6013 1.4051 2.9972 1.4472 1.4444 1.4811 1.4086 1.4153 4.8448 1.4393 1.7144 1.3281 1.3316 1.4447 2.1214 1.3643 1.3912 1.4119 1.4410 3.5881 8.5350 9.5745 9.9167 5.1369 5.1843 5.3289 5.4202 5.4231 5.7168 5.8700 5.8965 5.9081 6.1072 6.1128 6.1874 6.1899 6.2261 6.2498 6.2652 6.4502 6.5082 7.5676 7.7899 8.0729 0.3792 0.6176 0.4497 7.4306 0.6986 0.3612 1.3320 0.8020 2.5072 1.3757 2.8769 0.7991 2.2637 0.1650 1.5539 2.8681 18.4003 3.7910 13.5646 61.4633 3.3765 5.3872 4.2969 4.3003 9.1099 14.1000 49.3241 122.6052 13.3926 224.5433 4.3780 145.2111 22.2138 9.7254 28.2427 1.2247 4.2293 11.0311 19.6146 23.6884 27.6676 49.5122 0.1751 2.2729 43.7916 1.1282 3.2477 3.4854 2.9757 5.1900 26.8772 20.3953 35.1492 2.9094 5.5120 21.1413 5.6814 27.5155 57.4055 42.4048 17.1851 15.7504 208.7477 2.6985 17.2246 18.0189 17.5131 95.0751 19.2328 5.4206 5.6712 4.3652 1.0732 25.4991 22.8153 3.7374 20.0332 16.4381 10.5342 2.6555 67.9423 260.0537 8.0537 16.5425 8.9724 10.2501 47.9456 88.3024 84.7665 144.4991 62.0230 130.4609 71.2596 37.1509 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