Gaussian 09 GINC-KIMIK2064 CBGUSER 000260069 EM64L-G09RevD.01 20-Feb-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 306.2075999999998 0 1 AuxInfo=1/0/N:22,23,21,18,19,12,16,17,13,10,11,24,20,6,14,15,8,9,7,5,4,2,3,1/E:(1,2)(4,5)(7,8)(10,11)(17,18)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:41OOOO1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC2HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s6s8;s6s9;s6;s12;;s4s13s14;s14;s14;s16;s17;s18s19;s1;s2;s3;s5s20;s10;s11;s12;s13;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24959.inp" -scrdir="/scratch/" chk=000260069.chk nprocshared=4 mem=3GB #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 000260069 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 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 5 6 6 6 7 7 8 9 10 11 12 12 13 13 14 14 14 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 23 7 21 8 22 9 23 15 24 10 11 12 8 9 10 11 25 26 13 27 15 28 15 16 17 18 29 19 30 20 31 20 32 24 33 34 35 36 37 38 39 40 41 1.3858 1.4548 1.3662 1.453 1.373 1.4511 1.2141 1.156 1.3915 1.4075 1.476 1.4078 1.4224 1.4147 1.3967 1.0878 1.0848 1.3398 1.0999 1.4841 1.0911 1.503 1.4012 1.4022 1.3962 1.0917 1.3961 1.0939 1.405 1.0908 1.4045 1.0909 1.4354 1.0948 1.0913 1.0971 1.0931 1.0969 1.0958 1.0941 1.0979 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 10 10 11 1 1 8 2 2 7 3 3 7 6 6 8 6 6 9 6 6 13 12 12 15 15 15 16 4 4 13 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 1 1 1 33 33 34 2 2 2 36 36 37 3 3 3 39 39 40 1 2 3 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 22 23 11 12 12 8 9 9 7 10 10 7 11 11 8 25 25 9 26 26 13 27 27 15 28 28 16 17 17 13 14 14 18 29 29 19 30 30 20 31 31 20 32 32 19 24 24 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 114.4252 118.7196 117.8428 120.9232 120.6009 118.4725 119.0647 122.3665 118.3278 127.4263 111.9243 120.6446 113.812 124.9436 121.2381 119.6669 121.841 118.4897 119.1982 119.6443 121.1575 123.6272 115.408 120.9631 121.087 122.3259 116.5704 121.1416 118.5726 120.2711 122.8299 120.8686 116.2942 120.0149 120.2957 119.687 120.12 119.5624 120.3152 119.5188 120.3022 120.179 119.4032 120.3199 120.2759 120.6644 119.6379 119.6975 101.8525 110.4799 109.6909 111.9112 111.0917 111.419 109.7445 110.234 101.6188 110.8136 112.0922 111.9764 110.2844 101.5227 110.3741 110.8885 112.0566 111.2424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 5 5 24 24 20 20 31 31 -1 -2 179.9922 estimate D2E/DX2|estimate D2E/DX2 180.0538 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 21 21 7 7 7 22 22 8 8 8 23 23 9 9 9 11 11 12 12 10 10 12 12 10 10 11 11 1 1 9 9 1 1 8 8 2 2 7 7 3 3 7 7 6 6 27 27 12 12 28 28 16 16 17 17 15 15 17 17 15 15 16 16 14 14 29 29 14 14 30 30 16 16 31 31 17 17 32 32 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 21 21 21 8 8 22 22 22 9 9 23 23 23 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 9 33 34 35 7 10 36 37 38 7 11 39 40 41 8 25 8 25 9 26 9 26 13 27 13 27 2 10 2 10 3 11 3 11 6 25 6 25 6 26 6 26 15 28 15 28 4 14 4 14 4 13 4 13 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 19 24 19 24 18 24 18 24 -124.0657 61.6707 176.3975 57.3584 -65.8506 -0.4738 178.7238 66.4679 -55.8527 -174.7323 179.2739 -1.6302 -61.3721 -178.9718 62.9838 0.2728 -179.1598 179.5978 0.1652 -0.2552 179.7802 -179.5943 0.4412 46.3057 -134.1789 -134.3531 45.1623 4.3631 -174.7716 178.8595 -0.2753 -6.2692 174.5977 179.4269 0.2937 -179.261 0.1906 -0.0016 179.45 -179.0655 0.8985 -0.033 179.931 179.1634 0.7003 -0.3261 -178.7892 -18.5304 162.4436 160.0176 -19.0084 141.6595 -39.294 -36.9478 142.0987 -179.1646 0.2687 -0.5808 178.8526 179.6231 0.1753 1.0032 -178.4445 -0.1907 179.8014 -179.6275 0.3646 -0.6434 179.7042 178.8001 -0.8523 0.5483 -179.5915 -179.4438 0.4164 -0.1306 -179.9907 179.522 -0.3381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 246 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 82365 LenC2= 12338 LenP2D= 38256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.62D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00184 0.00284 0.00512 0.00757 0.00927 0.01018 0.01282 0.01673 0.01789 0.01889 0.01937 0.01951 0.01982 0.02005 0.02021 0.02035 0.02051 0.02063 0.02072 0.02083 0.02093 0.02099 0.02113 0.02124 0.02188 0.02378 0.02475 0.02655 0.02866 0.05088 0.05929 0.08331 0.09872 0.09965 0.10136 0.10438 0.10615 0.10746 0.15302 0.15534 0.15590 0.15807 0.15910 0.15977 0.15998 0.16001 0.16005 0.16023 0.16027 0.16051 0.16084 0.16125 0.16350 0.16444 0.17029 0.21097 0.22041 0.22200 0.22986 0.23345 0.23475 0.23848 0.24030 0.24353 0.24669 0.24935 0.25130 0.25263 0.25541 0.25839 0.29123 0.30597 0.32193 0.33091 0.33623 0.33789 0.33918 0.33999 0.34146 0.34261 0.34287 0.34348 0.34372 0.34408 0.34632 0.34664 0.34706 0.34722 0.34789 0.34868 0.35114 0.35514 0.38006 0.38110 0.38566 0.38762 0.39741 0.40330 0.41627 0.41645 0.42542 0.44146 0.44716 0.45145 0.45274 0.45623 0.46082 0.47114 0.48527 0.49517 0.51037 0.54453 0.57662 0.75796 0.86242 1.26956 RFO step: Lambda=-3.75610208D-09. 1 2 0.00056754 0.00000041 0.00000037 0.00000000 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 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 2.64228 2.80180 2.65216 2.79864 2.65351 2.77280 2.41593 2.26060 2.68331 2.69335 2.76234 2.70153 2.70520 2.65956 2.66257 2.06604 2.06815 2.59602 2.07992 2.79420 2.06767 2.85767 2.68583 2.68703 2.66014 2.06665 2.65288 2.06842 2.68691 2.06800 2.69158 2.06806 2.72057 2.07909 2.08955 2.08044 2.08177 2.09203 2.07944 2.09094 2.07802 2.09160 2.06065 2.05148 2.05214 2.07176 2.15066 2.06069 2.05475 2.15741 2.06983 2.13794 2.03811 2.10420 2.01853 2.16547 2.09917 2.10961 2.12617 2.04734 2.11028 2.06961 2.10327 2.23095 2.03687 2.01536 2.10069 2.10463 2.07783 2.16162 2.04981 2.07169 2.12262 2.07614 2.08442 2.10813 2.10910 2.06586 2.11315 2.05349 2.11654 2.09465 2.10223 2.08630 2.09151 2.10540 2.08628 2.08722 2.09645 2.09951 1.82677 1.91750 1.93110 1.92064 1.93641 1.92904 1.93620 1.92002 1.82946 1.92443 1.93430 1.91745 1.93831 1.83262 1.94290 1.91530 1.91685 1.91622 3.14186 3.14126 -2.25747 0.93753 3.07697 1.01545 -1.11928 -1.00325 2.22011 1.05822 -1.07581 -3.13632 3.10738 -0.02997 -1.04804 -3.11703 1.09370 0.02614 -3.12763 -3.12928 0.00014 -0.02132 3.11164 3.13338 -0.01684 0.04475 -3.09929 -3.11059 0.02855 0.08438 3.14118 -3.10787 -0.05107 0.00592 -3.13974 -3.08183 0.05569 3.07186 -0.05809 0.01036 -3.11959 3.11724 -0.01556 -0.01993 3.13046 -3.13462 -0.00235 0.00939 -3.14152 0.04273 -3.10407 -3.08968 0.04671 -3.01715 0.12951 0.11125 -3.02527 3.13014 0.00293 0.00190 -3.12531 -3.13484 0.00263 -0.00574 3.13173 0.00340 -3.13649 3.13096 -0.00893 0.00422 -3.13827 -3.13311 0.00760 -0.00495 3.13856 3.13496 -0.00472 0.00117 3.14085 -3.13954 0.00013 0.00001 0.00000 -0.00001 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 0.00000 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 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 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0.00000 0.00005 -0.00005 -0.00001 0.00002 -0.00006 0.00006 -0.00002 -0.00002 0.00002 0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00005 0.00087 0.00092 0.00107 0.00105 0.00101 0.00001 -0.00004 -0.00034 -0.00036 -0.00038 -0.00020 -0.00025 0.00015 0.00015 0.00015 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00006 0.00003 0.00008 0.00005 0.00004 0.00009 -0.00001 0.00004 -0.00015 -0.00011 -0.00010 -0.00006 0.00004 0.00005 -0.00001 0.00000 0.00010 0.00007 0.00005 0.00002 -0.00002 0.00001 0.00000 0.00004 0.00003 0.00006 -0.00001 0.00003 0.00004 0.00000 0.00003 0.00000 -0.00002 -0.00004 -0.00002 -0.00004 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00005 0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00003 2.64233 2.80183 2.65216 2.79865 2.65350 2.77280 2.41594 2.26060 2.68331 2.69336 2.76234 2.70151 2.70520 2.65956 2.66257 2.06605 2.06815 2.59601 2.07992 2.79421 2.06767 2.85766 2.68584 2.68702 2.66013 2.06665 2.65289 2.06842 2.68691 2.06800 2.69158 2.06806 2.72058 2.07909 2.08955 2.08045 2.08178 2.09203 2.07944 2.09094 2.07802 2.09160 2.06047 2.05138 2.05213 2.07178 2.15064 2.06069 2.05482 2.15731 2.06985 2.13791 2.03817 2.10419 2.01852 2.16549 2.09917 2.10960 2.12616 2.04736 2.11026 2.06962 2.10328 2.23095 2.03687 2.01536 2.10070 2.10467 2.07778 2.16159 2.04982 2.07170 2.12263 2.07613 2.08442 2.10813 2.10907 2.06590 2.11314 2.05351 2.11653 2.09465 2.10224 2.08630 2.09151 2.10541 2.08627 2.08723 2.09645 2.09951 1.82682 1.91745 1.93109 1.92065 1.93634 1.92911 1.93618 1.92000 1.82948 1.92447 1.93426 1.91747 1.93830 1.83262 1.94291 1.91530 1.91685 1.91622 3.14186 3.14122 -2.25660 0.93845 3.07804 1.01650 -1.11827 -1.00324 2.22007 1.05788 -1.07617 -3.13670 3.10718 -0.03022 -1.04789 -3.11688 1.09384 0.02614 -3.12764 -3.12926 0.00015 -0.02134 3.11165 3.13334 -0.01685 0.04480 -3.09926 -3.11052 0.02861 0.08441 3.14127 -3.10788 -0.05103 0.00577 -3.13985 -3.08193 0.05564 3.07190 -0.05804 0.01035 -3.11959 3.11733 -0.01549 -0.01988 3.13048 -3.13464 -0.00234 0.00940 -3.14149 0.04276 -3.10400 -3.08968 0.04674 -3.01711 0.12951 0.11129 -3.02528 3.13012 0.00289 0.00188 -3.12535 -3.13483 0.00265 -0.00573 3.13175 0.00342 -3.13648 3.13101 -0.00889 0.00421 -3.13826 -3.13312 0.00759 -0.00497 3.13858 3.13495 -0.00469 0.00118 3.14082 -3.13954 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.004363 0.000568 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.836180e-09 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 5 6 6 6 7 7 8 9 10 11 12 12 13 13 14 14 14 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 23 7 21 8 22 9 23 15 24 10 11 12 8 9 10 11 25 26 13 27 15 28 15 16 17 18 29 19 30 20 31 20 32 24 33 34 35 36 37 38 39 40 41 1.3982 1.4826 1.4035 1.481 1.4042 1.4673 1.2785 1.1963 1.4199 1.4253 1.4618 1.4296 1.4315 1.4074 1.409 1.0933 1.0944 1.3738 1.1006 1.4786 1.0942 1.5122 1.4213 1.4219 1.4077 1.0936 1.4038 1.0946 1.4219 1.0943 1.4243 1.0944 1.4397 1.1002 1.1057 1.1009 1.1016 1.1071 1.1004 1.1065 1.0996 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 9 10 10 11 1 1 8 2 2 7 3 3 7 6 6 8 6 6 9 6 6 13 12 12 15 15 15 16 4 4 13 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 1 1 1 33 33 34 2 2 2 36 36 37 3 3 3 39 39 40 1 2 3 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 22 23 11 12 12 8 9 9 7 10 10 7 11 11 8 25 25 9 26 26 13 27 27 15 28 28 16 17 17 13 14 14 18 29 29 19 30 30 20 31 31 20 32 32 19 24 24 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 118.0665 117.5414 117.5788 118.703 123.2238 118.0686 117.7284 123.6103 118.5926 122.4952 116.7754 120.5619 115.6533 124.0726 120.2737 120.8718 121.8206 117.3041 120.9101 118.5798 120.5083 127.824 116.7041 115.4718 120.3606 120.5865 119.0507 123.8517 117.4452 118.6989 121.617 118.9539 119.4285 120.7872 120.8426 118.3653 121.0745 117.6561 121.2689 120.0146 120.449 119.5363 119.8347 120.6305 119.5348 119.589 120.1179 120.293 104.6663 109.8649 110.6438 110.0444 110.9479 110.526 110.9359 110.009 104.8204 110.2619 110.827 109.862 111.0571 105.0016 111.32 109.7386 109.8274 109.7914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 5 24 20 31 -1 180.015 -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 21 21 7 7 7 22 22 8 8 8 23 23 9 9 9 11 11 12 12 10 10 12 12 10 10 11 11 1 1 9 9 1 1 8 8 2 2 7 7 3 3 7 7 6 6 27 27 12 12 28 28 16 16 17 17 15 15 17 17 15 15 16 16 14 14 29 29 14 14 30 30 16 16 31 31 17 17 32 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 21 21 21 8 8 22 22 22 9 9 23 23 23 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 9 33 34 35 7 10 36 37 38 7 11 39 40 41 8 25 8 25 9 26 9 26 13 27 13 27 2 10 2 10 3 11 3 11 6 25 6 25 6 26 6 26 15 28 15 28 4 14 4 14 4 13 4 13 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 19 24 19 24 18 24 18 -129.3434 53.7166 176.2976 58.181 -64.1303 -57.4821 127.2032 60.6316 -61.6395 -179.6981 178.0396 -1.7173 -60.0483 -178.5926 62.6642 1.498 -179.1998 -179.2944 0.0078 -1.2217 178.2838 179.5294 -0.965 2.5637 -177.5764 -178.2239 1.636 4.8345 179.9763 -178.0679 -2.926 0.3393 -179.8939 -176.5758 3.191 176.0045 -3.3283 0.5936 -178.7392 178.6044 -0.8916 -1.1419 179.3621 -179.6004 -0.1347 0.5382 -179.9961 2.4483 -177.8499 -177.0255 2.6762 -172.8697 7.4206 6.3743 -173.3354 179.3439 0.1678 0.1088 -179.0673 -179.6131 0.1508 -0.3289 179.435 0.1947 -179.7079 179.3908 -0.5118 0.2416 -179.8094 -179.5138 0.4353 -0.2835 179.8263 179.62 -0.2702 0.0672 179.9572 -179.8823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:22,23,21,18,19,12,16,17,13,10,11,24,20,6,14,15,8,9,7,5,4,2,3,1/E:(1,2)(4,5)(7,8)(10,11)(17,18)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:41OOOO1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC2HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s6s8;s6s9;s6;s12;;s4s13s14;s14;s14;s16;s17;s18s19;s1;s2;s3;s5s20;s10;s11;s12;s13;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.915409 0.000000 2.723156 4.827189 0.000000 8.524986 7.459462 7.479380 0.000000 13.360800 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9.499428 8.236420 9.691687 7.056929 8.701707 6.454091 5.097680 3.452438 4.762253 2.177270 3.919181 1.094341 3.449548 2.180225 11.652829 9.275234 11.542572 2.699705 6.110168 9.098027 7.104093 4.486278 2.481922 5.013331 0.000000 12.651909 10.934561 12.088651 4.840605 3.549337 8.522785 11.298235 10.374219 10.934681 8.978154 9.615015 7.156412 5.998535 3.453770 4.683738 3.923724 2.175764 3.449176 1.094372 2.182457 13.575672 11.995846 12.044381 2.705683 8.396932 9.513439 7.165238 6.196081 5.017043 2.529582 4.350248 0.000000 2.057845 4.472335 3.827265 10.372443 15.856967 6.133885 3.335866 4.351799 4.103193 5.651987 5.463096 7.573665 8.560753 11.088197 9.961272 11.048211 12.405564 12.301059 13.537527 13.497721 1.100210 4.363736 5.142013 14.774606 6.459542 6.208617 8.041722 8.446148 10.147586 12.583049 12.442017 14.537209 0.000000 2.129574 3.978197 3.416290 9.191727 14.655663 5.119866 2.753594 3.649804 3.389250 4.737817 4.538291 6.472333 7.425762 9.889629 8.780242 9.864513 11.194139 11.117767 12.317324 12.290662 1.105744 4.476888 4.673604 13.569897 5.544543 5.280475 6.937327 7.348462 8.988205 11.378601 11.287023 13.309640 1.807505 0.000000 2.135700 4.814529 2.247710 9.261568 15.381017 5.237124 2.805082 4.149442 2.913853 5.176684 4.254660 6.591349 7.748066 10.309070 9.041548 10.486628 11.537873 11.819367 12.763898 12.901332 1.100919 5.058373 3.417264 14.248649 6.161890 4.786535 6.852505 7.857201 9.701007 11.578300 12.112650 13.704322 1.813441 1.813386 0.000000 2.246560 2.138410 4.866814 9.288232 13.717609 5.143373 2.877987 2.778434 4.234937 4.084930 5.182597 6.508163 7.117316 9.443288 8.583448 9.147213 10.815183 10.264523 11.780509 11.537300 3.429222 1.101624 6.292191 12.706670 4.488078 6.212343 7.299662 6.684014 8.177471 11.184169 10.263517 12.823614 3.418003 3.869029 4.279701 0.000000 3.500741 2.130925 5.546276 8.483342 12.452602 4.761252 3.459682 2.773901 4.627204 3.606979 5.164790 5.907742 6.285273 8.406592 7.687902 8.052204 9.743870 9.098857 10.630158 10.345262 4.912586 1.107055 6.819136 11.469121 3.710600 6.185263 6.784310 5.748702 7.120993 10.168195 9.085407 11.660315 5.107780 5.306095 5.616337 1.812136 0.000000 3.813352 2.058605 6.361246 9.448028 12.835704 5.659672 4.082383 3.338051 5.467054 4.329917 6.115998 6.835349 7.106700 9.136158 8.543270 8.579927 10.532317 9.526293 11.323554 10.872499 4.920053 1.100394 7.756971 11.912518 4.283660 7.200984 7.791028 6.424897 7.544737 11.065080 9.348434 12.396063 4.930109 5.057642 5.866272 1.812855 1.806714 0.000000 4.776796 6.426195 2.131652 6.798943 14.032766 4.199063 4.092758 5.103760 2.767126 5.142836 2.854774 4.894221 6.249606 8.576475 7.091391 9.280878 9.470813 10.682751 10.845798 11.406518 5.032713 6.892322 1.106479 12.840408 6.175326 2.357018 4.524579 6.875519 8.869444 9.160655 11.314971 11.586618 5.890503 5.523942 4.280157 6.557275 6.816196 7.970968 0.000000 4.689871 6.931237 2.048774 8.304488 15.477376 5.368763 4.448255 5.739147 3.330196 6.109661 3.947699 6.258835 7.627941 10.031855 8.555176 10.654250 10.981070 12.061558 12.349787 12.855500 4.421086 7.320270 1.099639 14.286834 7.198170 3.645404 5.967599 8.172088 10.156987 10.700362 12.632811 13.116981 5.154334 4.934950 3.419794 6.755371 7.455884 8.344972 1.804259 0.000000 4.810878 6.482926 2.135174 6.819774 14.022040 4.237427 4.128735 5.170614 2.789810 5.208167 2.871748 4.918794 6.273557 8.583365 7.107629 9.255055 9.501644 10.654700 10.868269 11.401929 4.664115 7.213929 1.106826 12.832129 6.248430 2.342046 4.536515 6.906747 8.818307 9.215469 11.267306 11.623702 5.636262 4.833847 3.869468 6.872686 7.390847 8.211102 1.811120 1.805129 0.000000 0.5260540 0.0747324 0.0662066 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 257 257 257 257 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 82365 LenC2= 12133 LenP2D= 37513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.21D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 254 254 255 255 255 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1088.04921253751 -1088.15251363192 -0.103301094415 -1088.23890607264 -0.086392440716 -1087.29943851405 0.939467558585 -1088.25523077880 -0.955792264746 -1088.33458235023 -0.079351571436 -1088.36098026419 -0.026397913952 -1088.36262892927 -0.001648665089 -1088.36280137597 -0.000172446697 -1088.36283857876 -0.000037202792 -1088.36278641126 0.000052167504 -1088.36279138313 -0.000004971869 -1088.36278833440 0.000003048724 -1088.36279222301 -0.000003888606 -1088.36279235526 -0.000000132253 -1088.36279235665 -0.000000001389 -1088.36279235700 -0.000000000346 -1088.36279235701 -0.000000000011 -1088.36279235704 -0.000000000032 -1088.36279236 19 1.084461082856e+03 -6.159756490093e+03 2.176640319155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.87812148e+00 3.16830946e-01 7.18597008e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 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 1 0.004726799 0.004614863 -0.004555110 -0.002065290 -0.009262461 -0.002670037 0.011607093 0.002995845 0.000566168 -0.002512585 0.079674133 -0.019072875 -0.076932435 -0.043324841 0.013929989 -0.013555526 0.009583597 -0.002422538 -0.010997137 0.001428089 -0.006849547 -0.017227399 0.010213824 -0.002310913 -0.005785301 -0.008597331 0.000606086 0.003958412 -0.002638398 0.003934716 0.004699779 0.003697339 -0.002293261 0.028438956 0.004628642 -0.005887476 -0.023473531 -0.006734693 0.002935652 0.008577812 0.006479313 0.000586938 0.002299155 -0.068937652 0.016485280 0.004998567 -0.008191590 -0.002010220 -0.004706268 0.009565103 0.002917059 0.002875096 -0.008917762 -0.005151516 -0.003443268 0.009738978 0.004521714 -0.012192909 -0.007706285 0.001864714 0.015439475 -0.001113863 -0.004552460 -0.003574566 -0.011333905 -0.008776348 0.012705745 -0.004875453 0.000759034 0.071686597 0.040186731 -0.012961345 -0.001956548 -0.002036070 -0.001477865 -0.000593755 0.005827145 0.000885999 -0.004912280 0.002346583 0.003304930 0.002980747 -0.004020253 0.000455820 0.001939264 -0.000792198 -0.000859053 0.001233108 0.000466097 -0.000380613 -0.001257007 -0.002070130 -0.000571552 -0.002135249 0.000041218 0.001142918 0.005654692 -0.002242799 0.007433342 -0.003933230 -0.004090035 0.008835538 0.001803969 0.000666210 0.003883622 0.005126861 -0.004642889 0.004692478 0.003145408 -0.004026045 -0.000159021 0.004754655 -0.006797983 0.000848651 -0.002435626 0.006508934 -0.004254962 -0.000315728 0.008366616 0.001482083 -0.004646552 0.005323376 0.005143980 0.079674133 0.016044372 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1088.39271837627 -1088.39273860621 -0.000020229940 -1088.39273849711 0.000000109102 -1088.39273866779 -0.000000170679 -1088.39273870300 -0.000000035207 -1088.39273871066 -0.000000007662 -1088.39273871105 -0.000000000392 -1088.39273871106 -0.000000000004 -1088.39273871109 -0.000000000036 -1088.39273871 9 1.083083569590e+03 -6.091046070146e+03 2.143141350509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814126 -18.800572 -18.787545 -18.749724 -14.023182 -9.990996 -9.986388 -9.981518 -9.977010 -9.968344 -9.965425 -9.955237 -9.950582 -9.941544 -9.939890 -9.939673 -9.937336 -9.936581 -9.936576 -9.931385 -9.927194 -9.924554 -9.917220 -9.917093 -0.993819 -0.974632 -0.955765 -0.942664 -0.844741 -0.808010 -0.797829 -0.742095 -0.727846 -0.705320 -0.703353 -0.693526 -0.663633 -0.644446 -0.630707 -0.617989 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2.611331 2.641101 2.588248 2.682697 2.929880 2.678824 2.814125 3.321777 2.886217 2.652824 2.843963 2.939210 2.907437 2.761106 2.818100 2.901118 2.902938 2.854856 2.831051 2.800319 2.630001 2.846323 3.042570 2.813242 2.957798 2.846254 2.784410 2.692333 2.888992 2.719391 2.791491 2.783203 2.953492 2.875128 2.740350 2.849676 2.776079 2.834713 2.841843 2.753294 3.011582 2.834710 3.401305 3.292772 2.864265 2.909526 2.903284 2.904172 5.150175 5.400263 5.380368 5.438202 57.412595 57.409238 57.414397 57.391566 57.405889 57.394059 57.391326 57.410350 57.407296 57.407920 57.407036 57.399237 57.394633 57.388146 57.398232 57.399060 57.394049 57.384308 57.385467 80.059417 105.842562 105.842057 105.844108 105.840698 1.083083569590D+03 PT21056.700S 2018-02-20T12:02:09.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O 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 H -0.290951 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114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81413 -18.80057 -18.78754 -18.74972 -14.02318 -9.99100 -9.98639 -9.98152 -9.97701 -9.96834 -9.96543 -9.95524 -9.95058 -9.94154 -9.93989 -9.93967 -9.93734 -9.93658 -9.93658 -9.93138 -9.92719 -9.92455 -9.91722 -9.91709 -0.99382 -0.97463 -0.95577 -0.94266 -0.84474 -0.80801 -0.79783 -0.74209 -0.72785 -0.70532 -0.70335 -0.69353 -0.66363 -0.64445 -0.63071 -0.61799 -0.58676 -0.57269 -0.55544 -0.53717 -0.51649 -0.50387 -0.48969 -0.47369 -0.46496 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13230 0.85944 0.93896 0.90855 1.02002 1.27328 1.14098 0.21174 0.43345 0.37287 1.13232 0.85942 0.94162 0.90720 1.26659 1.00434 1.15881 0.41465 0.23283 0.37362 1.13232 0.85938 0.94225 0.90778 1.12108 0.99871 1.31237 0.34601 0.18695 0.48107 1.13254 0.85917 0.97431 0.86956 1.33920 1.04602 0.97770 0.46837 0.21907 0.36426 1.16046 0.82961 0.95434 0.76765 1.02831 0.84833 0.82193 0.16508 0.20976 0.22863 1.17434 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0.90835 0.94637 0.75079 0.05388 0.18069 0.23023 1.17440 0.81398 0.75315 0.58327 0.94944 0.90865 0.74697 0.15531 0.05875 0.23123 1.17433 0.81406 0.75784 0.39358 0.87763 0.93065 0.81080 -0.11096 -0.25641 0.21343 1.17438 0.81430 0.74965 0.69214 0.83602 0.99029 0.79765 0.14158 0.19696 0.12068 1.17438 0.81431 0.74852 0.69334 0.90235 0.91855 0.80495 0.16316 0.18107 0.12239 1.17435 0.81430 0.74876 0.69098 0.98308 0.68202 0.96816 0.22881 0.05627 0.18698 1.17459 0.81362 0.78684 0.33753 0.93008 0.80968 0.78950 0.15639 0.24919 0.21093 0.51246 0.23343 0.51381 0.23332 0.50980 0.21810 0.51838 0.26997 0.51698 0.25263 0.50757 0.20445 0.51307 0.22847 0.51282 0.22729 0.51401 0.25395 0.51208 0.26522 0.50848 0.22729 0.50803 0.22687 0.51276 0.27218 0.51400 0.25500 0.51111 0.25708 0.51259 0.24045 0.51148 0.26220 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O 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 H -0.291589 -0.291411 -0.287898 -0.250190 -0.014104 0.609638 0.053908 0.244487 0.278696 -0.564278 -0.580776 -0.289879 -0.315524 0.306989 0.095877 -0.327487 -0.341220 -0.389082 -0.375158 0.395036 -0.513649 -0.523006 -0.533701 -0.258346 0.254114 0.252868 0.272095 0.211647 0.230385 0.287983 0.258467 0.259893 0.232036 0.222691 0.264234 0.265097 0.215065 0.231005 0.231812 0.246956 0.226317 0.00000 3.35466832e+00 2.85704904e-01 8.24117495e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.5267 0.7262 0.2095 8.5601 -162.9224 -132.0793 -140.3108 -0.8467 5.3001 3.6643 -17.8183 13.0249 4.7934 -0.8467 5.3001 3.6643 700.2490 3.8815 -5.4432 77.6720 163.2096 46.7419 22.5365 -5.9339 -16.1568 20.3765 -21642.2332 -2340.5385 -312.6986 -1008.7142 207.8126 364.9823 -70.5290 -91.8856 -132.9823 -2990.7246 -2944.9287 -441.7876 -41.4460 -68.7272 54.9762 0 -1088.3927387 3.685E-9 3.296E-6 -13.2474459,9.6836779,3.5637681,-0.6295238,3.9404661,2.724333 C01 [X(C19H17N1O4)] 3.3546683 0.2857049 0.0824117 @ 0.000007297 -0.000008045 -0.000010535 -0.000000439 0.000000005 0.000004009 0.000002377 0.000001475 0.000000331 -0.000002549 0.000004355 0.000004740 -0.000000749 -0.000001555 -0.000002582 -0.000001486 -0.000000546 0.000001824 -0.000008299 -0.000000214 0.000005560 -0.000000841 -0.000000387 -0.000004136 -0.000000950 -0.000000762 -0.000001338 0.000000310 0.000004205 -0.000002827 0.000000889 0.000003834 0.000000830 -0.000000699 -0.000004821 0.000000209 0.000011191 -0.000001626 0.000000611 -0.000005666 0.000003909 0.000002649 -0.000001849 -0.000005400 -0.000003337 -0.000001953 -0.000009230 0.000001169 0.000007933 0.000000172 0.000002262 -0.000000721 -0.000000285 -0.000000414 -0.000002190 0.000000008 0.000001910 0.000003222 0.000000829 -0.000005104 -0.000004761 -0.000001391 0.000000956 -0.000001664 0.000008165 -0.000003889 -0.000001057 -0.000000701 0.000003705 -0.000000513 -0.000002325 0.000003107 -0.000001209 0.000000284 -0.000000552 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AuxInfo=1/0/N:22,23,21,18,19,12,16,17,13,10,11,24,20,6,14,15,8,9,7,5,4,2,3,1/E:(1,2)(4,5)(7,8)(10,11)(17,18)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:41OOOO1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC2HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s6s8;s6s9;s6;s12;;s4s13s14;s14;s14;s16;s17;s18s19;s1;s2;s3;s5s20;s10;s11;s12;s13;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000260069 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2075999999998 0 1 AuxInfo=1/0/N:22,23,21,18,19,12,16,17,13,10,11,24,20,6,14,15,8,9,7,5,4,2,3,1/E:(1,2)(4,5)(7,8)(10,11)(17,18)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:41OOOO1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC2HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s6s8;s6s9;s6;s12;;s4s13s14;s14;s14;s16;s17;s18s19;s1;s2;s3;s5s20;s10;s11;s12;s13;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26878.inp" -scrdir="/scratch/" chk=000260069-Freq.chk nprocshared=4 mem=3GB #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 000260069 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 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000110 0.000029 0.092890 0.026670 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.191430e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1776.4283833472 274 644 274 85 85 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:22,23,21,18,19,12,16,17,13,10,11,24,20,6,14,15,8,9,7,5,4,2,3,1/E:(1,2)(4,5)(7,8)(10,11)(17,18)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:41OOOO1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC2HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s6s8;s6s9;s6;s12;;s4s13s14;s14;s14;s16;s17;s18s19;s1;s2;s3;s5s20;s10;s11;s12;s13;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.836490 0.000000 2.815246 4.883684 0.000000 8.553418 7.626831 7.449861 0.000000 14.019711 11.758762 14.112390 7.647398 0.000000 4.259802 3.710152 3.776762 4.302344 10.346289 0.000000 1.398234 2.483785 2.400302 7.155281 12.798373 2.862933 0.000000 2.420510 1.403464 3.710500 6.627405 11.609470 2.459227 1.429586 0.000000 2.494052 3.766230 1.404175 6.458742 12.803061 2.465707 1.431532 2.460045 0.000000 3.717054 2.393753 4.232939 5.276946 10.341241 1.419948 2.463831 1.407376 2.831354 0.000000 3.764652 4.227910 2.484698 5.061657 11.656977 1.425261 2.463358 2.827106 1.408971 2.447765 0.000000 5.721056 4.927631 4.960285 2.845250 9.228782 1.461767 4.323601 3.817055 3.780354 2.535259 2.475627 0.000000 6.671128 5.324301 6.258340 2.408896 7.876244 2.546932 5.304554 4.488687 5.002100 3.084339 3.786398 1.373755 0.000000 9.206793 7.548886 8.799884 2.406882 5.482353 5.128665 7.860499 6.931217 7.575949 5.533167 6.315777 3.842268 2.582707 0.000000 8.091427 6.795807 7.412896 1.278457 6.992656 3.874620 6.708283 5.959156 6.255456 4.557962 4.934258 2.475259 1.478625 1.512213 0.000000 9.188756 7.169316 9.211547 3.715915 4.912925 5.441865 7.923517 6.808388 7.892711 5.484468 6.775356 4.406834 3.036537 1.421281 2.588692 0.000000 10.523920 8.953541 9.914708 2.793286 4.911680 6.359045 9.157667 8.292371 8.761047 6.887120 7.439693 4.981659 3.854190 1.421915 2.508131 2.445980 0.000000 10.459915 8.278928 10.601794 4.863943 3.568164 6.829503 9.233426 8.056396 9.270213 6.779719 8.176291 5.813999 4.443025 2.459624 3.870683 1.407684 2.824874 0.000000 11.654029 9.870538 11.218659 4.195909 3.572625 7.582239 10.315151 9.348631 10.021226 7.961134 8.735137 6.261153 5.038741 2.460337 3.815675 2.829377 1.403846 2.459742 0.000000 11.633068 9.576750 11.538874 5.063632 2.635925 7.793104 10.357099 9.251812 10.257339 7.922049 9.068419 6.619728 5.283795 2.846430 4.357003 2.450642 2.447246 1.421853 1.424325 0.000000 1.482650 4.008766 2.912017 9.341193 15.015298 5.153832 2.470642 3.610401 3.103028 4.802929 4.434605 6.570809 7.600404 10.137988 8.971941 10.167634 11.432462 11.451917 12.592126 12.609317 0.000000 2.936612 1.480975 5.344240 8.738055 12.733725 4.798042 3.103897 2.466809 4.453712 3.564978 5.137834 6.048068 6.472774 8.665318 7.927969 8.267780 10.047516 9.326399 10.940982 10.621830 4.213222 0.000000 4.282171 6.192495 1.467302 7.247750 14.378187 4.300850 3.744171 4.914121 2.456102 5.128966 2.876192 5.159410 6.528978 8.935916 7.463516 9.555958 9.900773 10.963413 11.263966 11.757144 4.257671 6.717945 0.000000 12.924519 10.743223 12.941307 6.469625 1.196259 9.181750 11.679914 10.523080 11.642724 9.228584 10.479259 8.042525 6.695484 4.286094 5.796491 3.766397 3.764618 2.479636 2.483954 1.439666 13.912996 11.749003 13.187928 0.000000 4.561820 2.557486 5.324388 5.220276 9.474284 2.201963 3.434781 2.141880 3.923977 1.093303 3.454792 2.812713 2.840900 4.997430 4.284808 4.717022 6.397590 5.930568 7.343502 7.150425 5.683378 3.732309 6.206426 8.396772 0.000000 4.666229 5.321768 2.760093 4.759091 11.839985 2.172904 3.459009 3.921320 2.179125 3.433461 1.094419 2.657100 4.029727 6.386843 4.912638 7.055922 7.360044 8.462369 8.716307 9.213986 5.166006 6.208290 2.551482 10.647607 4.357669 0.000000 6.274825 5.865751 5.006792 2.443529 9.595180 2.189564 4.891734 4.648609 4.049080 3.491186 2.641485 1.100644 2.097416 4.113977 2.609786 4.964761 5.016174 6.344599 6.382831 6.959598 7.000482 6.942154 4.885116 8.399046 3.894018 2.348622 0.000000 6.546729 4.774569 6.602997 3.370943 7.576568 2.834913 5.257849 4.200086 5.253313 2.832267 4.231390 2.148042 1.094164 2.776948 2.225923 2.681167 4.179826 4.030602 5.154697 5.100942 7.557298 5.918809 7.086968 6.437254 2.221623 4.706502 3.086263 0.000000 8.313948 6.167310 8.581366 4.098716 5.714292 4.830639 7.103216 5.913035 7.220338 4.654395 6.222024 4.031494 2.719013 2.193129 2.842058 1.093622 3.446764 2.154151 3.922758 3.431174 9.306482 7.277996 9.069457 4.631861 3.796680 6.652320 4.790066 2.019788 0.000000 10.716917 9.402183 9.820926 2.404324 5.750536 6.472053 9.326894 8.602460 8.768485 7.199759 7.394007 5.028163 4.121849 2.159798 2.653232 3.425847 1.094560 3.919015 2.182659 3.449520 11.576824 10.490807 9.646946 4.662602 6.859329 7.155882 4.823728 4.687583 4.338581 0.000000 10.646862 8.274688 11.059446 5.841830 3.542520 7.310380 9.499428 8.236419 9.691688 7.056930 8.701707 6.454091 5.097681 3.452439 4.762253 2.177270 3.919182 1.094341 3.449549 2.180225 11.652829 9.275233 11.542572 2.699705 6.110168 9.098026 7.104093 4.486278 2.481922 5.013332 0.000000 12.651909 10.934561 12.088652 4.840605 3.549337 8.522786 11.298236 10.374219 10.934682 8.978155 9.615015 7.156412 5.998535 3.453770 4.683738 3.923724 2.175764 3.449176 1.094372 2.182457 13.575673 11.995846 12.044381 2.705683 8.396932 9.513439 7.165238 6.196081 5.017043 2.529582 4.350249 0.000000 2.057845 4.472335 3.827264 10.372443 15.856967 6.133885 3.335866 4.351800 4.103193 5.651987 5.463097 7.573666 8.560752 11.088198 9.961272 11.048211 12.405564 12.301059 13.537527 13.497721 1.100209 4.363736 5.142013 14.774606 6.459542 6.208618 8.041722 8.446148 10.147586 12.583049 12.442017 14.537209 0.000000 2.129575 3.978198 3.416290 9.191728 14.655663 5.119866 2.753595 3.649805 3.389250 4.737817 4.538292 6.472334 7.425762 9.889630 8.780242 9.864514 11.194139 11.117768 12.317324 12.290663 1.105744 4.476889 4.673605 13.569898 5.544543 5.280476 6.937328 7.348463 8.988206 11.378602 11.287023 13.309640 1.807504 0.000000 2.135700 4.814529 2.247709 9.261569 15.381016 5.237124 2.805082 4.149443 2.913852 5.176683 4.254660 6.591350 7.748066 10.309070 9.041549 10.486628 11.537873 11.819367 12.763898 12.901332 1.100919 5.058373 3.417265 14.248650 6.161890 4.786536 6.852505 7.857202 9.701007 11.578300 12.112650 13.704322 1.813441 1.813386 0.000000 2.246560 2.138410 4.866814 9.288232 13.717609 5.143373 2.877986 2.778434 4.234936 4.084930 5.182597 6.508164 7.117315 9.443288 8.583448 9.147214 10.815183 10.264523 11.780509 11.537299 3.429222 1.101624 6.292190 12.706671 4.488079 6.212343 7.299662 6.684014 8.177471 11.184169 10.263517 12.823615 3.418003 3.869029 4.279701 0.000000 3.500741 2.130925 5.546276 8.483342 12.452602 4.761252 3.459682 2.773901 4.627204 3.606979 5.164790 5.907742 6.285273 8.406592 7.687902 8.052204 9.743869 9.098857 10.630158 10.345262 4.912587 1.107055 6.819136 11.469122 3.710600 6.185263 6.784310 5.748702 7.120993 10.168194 9.085407 11.660315 5.107780 5.306095 5.616336 1.812137 0.000000 3.813352 2.058605 6.361246 9.448029 12.835704 5.659672 4.082383 3.338051 5.467054 4.329918 6.115998 6.835350 7.106700 9.136158 8.543270 8.579928 10.532317 9.526293 11.323554 10.872499 4.920053 1.100394 7.756972 11.912519 4.283660 7.200984 7.791028 6.424897 7.544737 11.065080 9.348434 12.396063 4.930109 5.057643 5.866272 1.812856 1.806714 0.000000 4.776797 6.426196 2.131653 6.798943 14.032765 4.199063 4.092758 5.103761 2.767126 5.142836 2.854774 4.894221 6.249606 8.576474 7.091390 9.280878 9.470813 10.682751 10.845798 11.406518 5.032714 6.892322 1.106479 12.840408 6.175326 2.357018 4.524579 6.875519 8.869444 9.160655 11.314971 11.586618 5.890504 5.523943 4.280158 6.557274 6.816196 7.970968 0.000000 4.689871 6.931237 2.048774 8.304488 15.477376 5.368762 4.448255 5.739148 3.330196 6.109660 3.947699 6.258835 7.627940 10.031855 8.555176 10.654250 10.981069 12.061558 12.349787 12.855499 4.421086 7.320270 1.099638 14.286833 7.198170 3.645404 5.967599 8.172088 10.156987 10.700362 12.632810 13.116981 5.154334 4.934950 3.419794 6.755371 7.455884 8.344972 1.804259 0.000000 4.810878 6.482926 2.135174 6.819774 14.022040 4.237426 4.128735 5.170614 2.789809 5.208166 2.871748 4.918794 6.273556 8.583364 7.107629 9.255055 9.501643 10.654700 10.868268 11.401929 4.664115 7.213928 1.106826 12.832128 6.248430 2.342046 4.536515 6.906747 8.818306 9.215469 11.267306 11.623702 5.636262 4.833848 3.869468 6.872686 7.390847 8.211102 1.811120 1.805128 0.000000 C19H17NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:22,23,21,18,19,12,16,17,13,10,11,24,20,6,14,15,8,9,7,5,4,2,3,1/E:(1,2)(4,5)(7,8)(10,11)(17,18)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:41OOOO1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC2HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s6s8;s6s9;s6;s12;;s4s13s14;s14;s14;s16;s17;s18s19;s1;s2;s3;s5s20;s10;s11;s12;s13;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5260539 0.0747324 0.0662066 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 82365 LenC2= 12133 LenP2D= 37513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.21D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 255 255 255 255 255 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1088.09264013486 -1088.12291880628 -0.030278671423 -1088.00508354074 0.117835265537 -1088.14727116616 -0.142187625415 -1088.34956430528 -0.202293139122 -1088.38329794068 -0.033733635396 -1088.38990277116 -0.006604830483 -1088.39206222024 -0.002159449079 -1088.39248580573 -0.000423585492 -1088.39260197506 -0.000116169331 -1088.39261490220 -0.000012927142 -1088.39277020103 -0.000155298833 -1088.39277325708 -0.000003056048 -1088.39277098239 0.000002274698 -1088.39277565776 -0.000004675373 -1088.39277581911 -0.000000161348 -1088.39277582881 -0.000000009704 -1088.39277582975 -0.000000000940 -1088.39277582985 -0.000000000100 -1088.39277582984 0.000000000009 -1088.39277583 20 1.083083310402e+03 -6.091045460630e+03 2.143140991051e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247600 IEndB= 247600 NGot= 402653184 MDV= 402497575 LenX= 402497575 LenY= 402422058 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 2.04D+03 3.49D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 5.78D+02 5.21D+00. 123 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 2.25D+00 1.57D-01. 123 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.20D-03 5.79D-03. 98 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 3.33D-07 7.60D-05. 15 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 3.45D-11 4.84D-07. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 5.47D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 607 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 533.943 5.219 247.730 -5.419 6.815 106.877 966.396 -17.809 534.244 -8.941 27.439 164.988 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4748S 2018-02-20T12:22:08.000+01:00 -18.81414 -18.80057 -18.78754 -18.74973 -14.02318 -9.99100 -9.98639 -9.98152 -9.97701 -9.96835 -9.96543 -9.95524 -9.95059 -9.94154 -9.93990 -9.93968 -9.93735 -9.93659 -9.93658 -9.93139 -9.92721 -9.92455 -9.91721 -9.91710 -0.99382 -0.97463 -0.95576 -0.94267 -0.84474 -0.80802 -0.79782 -0.74210 -0.72785 -0.70532 -0.70335 -0.69353 -0.66363 -0.64445 -0.63070 -0.61799 -0.58676 -0.57269 -0.55544 -0.53718 -0.51650 -0.50387 -0.48969 -0.47369 -0.46497 -0.45917 -0.44142 -0.43891 -0.43398 -0.42076 -0.41820 -0.41203 -0.40515 -0.40063 -0.39981 -0.39665 -0.38649 -0.38000 -0.37625 -0.37450 -0.36008 -0.35412 -0.35216 -0.34665 -0.33754 -0.32281 -0.31964 -0.31295 -0.31125 -0.30706 -0.30383 -0.29982 -0.29717 -0.25753 -0.25525 -0.25410 -0.24425 -0.23684 -0.21008 -0.20801 -0.19786 -0.12618 -0.08601 -0.06288 -0.04289 -0.03266 -0.01985 0.00316 0.01179 0.03800 0.05089 0.05258 0.06231 0.07208 0.08093 0.08445 0.09422 0.10372 0.10524 0.11531 0.12215 0.12510 0.13602 0.14093 0.14365 0.15168 0.15199 0.15836 0.16381 0.16508 0.16719 0.17458 0.17982 0.18237 0.18637 0.19455 0.19634 0.20397 0.20765 0.21048 0.21458 0.22638 0.24030 0.24136 0.24690 0.24880 0.25551 0.25744 0.26139 0.26769 0.26941 0.27564 0.27967 0.28183 0.28958 0.29572 0.30052 0.30350 0.30498 0.31148 0.31867 0.32366 0.32738 0.33242 0.33308 0.34680 0.35205 0.35577 0.35795 0.36475 0.36670 0.36944 0.37900 0.38466 0.38804 0.38962 0.40080 0.40126 0.40520 0.41524 0.41910 0.42740 0.43054 0.43874 0.44017 0.44515 0.45533 0.46476 0.47585 0.48995 0.50230 0.50342 0.51253 0.51828 0.52530 0.53259 0.53750 0.58026 0.58661 0.58951 0.60518 0.60791 0.61560 0.62223 0.62397 0.65709 0.66923 0.68080 0.69614 0.70060 0.72876 0.74543 0.74804 0.76818 0.77471 0.77692 0.80437 0.81325 0.81941 0.83092 0.85046 0.85522 0.86326 0.87445 0.89781 0.90459 0.91423 0.92141 0.94219 0.94954 0.96642 0.96886 1.00152 1.00903 1.02145 1.02380 1.03270 1.04573 1.05144 1.06083 1.06519 1.07547 1.07947 1.09066 1.10929 1.11543 1.13302 1.14962 1.16605 1.17520 1.18171 1.19604 1.19830 1.22009 1.23740 1.28510 1.33309 1.33977 1.35506 1.41269 1.44050 1.49312 1.66941 1.71946 1.73916 1.79221 22.23321 22.36764 22.47008 22.49672 22.50304 22.51392 22.52121 22.54239 22.54653 22.56737 22.60284 22.63991 22.65068 22.68191 22.70899 22.71485 22.75275 22.76486 22.79267 31.47603 41.53070 41.54175 41.54964 41.56196 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O 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 H -0.291567 -0.291456 -0.287860 -0.250201 -0.014088 0.609584 0.053777 0.244521 0.278573 -0.564122 -0.580765 -0.289945 -0.315462 0.307015 0.095857 -0.327519 -0.341187 -0.389042 -0.375125 0.395030 -0.513650 -0.522974 -0.533714 -0.258374 0.254127 0.252893 0.272125 0.211632 0.230389 0.287953 0.258458 0.259878 0.232025 0.222711 0.264249 0.265093 0.215069 0.230987 0.231810 0.246963 0.226330 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N C C C C C C C C C C C C C C C C C C C -0.291567 -0.291456 -0.287860 -0.250201 -0.014088 0.609584 0.053777 0.244521 0.278573 -0.309995 -0.327872 -0.017820 -0.103830 0.307015 0.095857 -0.097130 -0.053234 -0.130585 -0.115247 0.395030 0.205336 0.188175 0.171390 -0.258374 0.00000 -3.34058788e+00 -4.27033609e-01 -8.39738604e-03 5.33943034e+02 5.21926387e+00 2.47730223e+02 -5.41868549e+00 6.81472167e+00 1.06876838e+02 -2.6075 -0.0003 0.0005 0.0005 3.1311 6.5005 14.0483 19.2835 33.3770 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8839 19.2741 33.3695 46.6601 66.4915 75.3026 77.1779 93.1821 103.5862 109.6446 136.4945 140.6318 144.4057 160.6575 174.0894 198.8673 211.0382 217.5184 230.9970 255.4802 274.6214 286.5089 303.8523 311.0001 361.5535 379.9178 399.6660 414.5665 423.4402 475.9649 487.9809 513.5754 533.0735 554.0566 558.2877 572.1460 591.4564 614.6220 640.0334 664.5650 687.8032 720.0613 761.8850 762.5215 766.5679 842.2072 843.8536 849.5536 867.5675 872.1214 882.3834 891.4734 932.1307 950.6336 975.3299 1007.2923 1009.2831 1013.7042 1014.8333 1042.0194 1069.8837 1108.4013 1110.8044 1111.4265 1117.5805 1138.2565 1153.1981 1157.7135 1160.6394 1188.6435 1201.7812 1214.0975 1221.2293 1233.9660 1274.0928 1297.4421 1326.2885 1349.3125 1364.7840 1377.8005 1406.6541 1411.3459 1422.6892 1437.2458 1443.3946 1454.3490 1457.6116 1467.1360 1467.6730 1478.9975 1481.0497 1485.1813 1491.3664 1510.1587 1564.0758 1565.6227 1597.1059 1614.3414 1630.0939 2177.0015 2967.4095 2978.1096 2988.7694 3059.4272 3087.4303 3093.6960 3098.9365 3129.1330 3131.0847 3135.1591 3146.5715 3151.9168 3155.0838 3156.1151 3169.3047 3170.0959 3174.2570 4.7884 4.7418 6.5370 4.1945 2.8399 5.7267 2.5112 2.6589 4.2328 4.4791 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