Gaussian 09 GINC-KIMIK2064 CBGUSER 000207066 EM64L-G09RevD.01 9-Nov-2017 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 387.1315999999997 0 1 AuxInfo=1/0/N:12,24,25,22,23,20,21,18,19,15,10,9,27,26,17,16,8,11,14,13,2,1,7,6,3,5,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1/rA:41ClClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s9;s4s6s8;s5s7s9;s11s12;s6;s7;s16;s16;s17;s17;s18;s19;s20;s21;s1s22s23;s2s24s25;s10;s12;s15;s6;s7;s18;s19;s20;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8231.inp" -scrdir="/scratch/" chk=000207066.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 000207066 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 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 11 41 13 14 13 16 31 14 17 32 10 11 13 10 12 14 28 15 15 29 30 18 19 20 21 22 33 23 34 24 35 25 36 26 37 26 38 27 39 27 40 1.7246 1.7243 1.3693 0.9939 1.2204 1.2153 1.4033 1.4315 1.0286 1.4097 1.432 1.0241 1.4073 1.4067 1.4963 1.3956 1.4092 1.4965 1.0994 1.4076 1.3895 1.0957 1.0875 1.4073 1.4131 1.407 1.4127 1.3945 1.0973 1.3938 1.088 1.3947 1.0969 1.3938 1.0884 1.3971 1.0913 1.3976 1.0906 1.397 1.0914 1.3978 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 13 16 14 14 17 10 10 11 10 10 12 8 8 9 3 3 8 9 9 15 4 4 6 5 5 7 11 11 12 6 6 18 7 7 20 16 16 22 16 16 23 17 17 24 17 17 25 18 18 26 19 19 26 20 20 27 21 21 27 1 1 22 2 2 24 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 41 16 31 31 17 32 32 11 13 13 12 14 14 9 28 28 8 15 15 15 29 29 6 8 8 7 9 9 12 30 30 18 19 19 20 21 21 22 33 33 23 34 34 24 35 35 25 36 36 26 37 37 26 38 38 27 39 39 27 40 40 22 23 23 24 25 25 112.8086 125.6701 118.7812 115.463 125.8627 118.627 115.5035 117.5197 115.8675 126.5639 120.2107 122.1838 117.5491 121.0046 118.1034 120.892 116.9192 120.8292 122.251 120.1126 119.4612 120.4257 122.632 120.7194 116.6178 122.9949 122.92 114.0672 118.8891 120.6734 120.4358 122.7404 116.9134 120.345 122.4854 117.0949 120.4197 119.6658 120.4678 119.8663 119.775 120.7811 119.4439 119.6266 120.5269 119.8465 119.7332 120.8623 119.4044 119.3291 120.184 120.4869 119.1078 120.4283 120.4639 119.3266 120.1787 120.4947 119.1133 120.4142 120.4726 119.1891 119.0336 121.7773 119.1838 119.0355 121.7806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 41 41 16 16 31 31 13 13 31 31 17 17 32 32 14 14 32 32 11 11 13 13 10 10 13 13 10 10 11 11 12 12 14 14 10 10 14 14 10 10 12 12 3 3 8 8 9 9 29 29 6 6 19 19 6 6 18 18 7 7 21 21 7 7 20 20 16 16 33 33 16 16 34 34 17 17 35 35 17 17 36 36 18 18 37 37 19 19 38 38 20 20 39 39 21 21 40 40 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 11 11 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 8 15 4 8 4 8 18 19 18 19 5 9 5 9 20 21 20 21 9 28 9 28 3 15 3 15 4 6 4 6 8 28 8 28 15 29 15 29 5 7 5 7 12 30 12 30 11 30 11 30 22 33 22 33 23 34 23 34 24 35 24 35 25 36 25 36 26 37 26 37 26 38 26 38 27 39 27 39 27 40 27 40 1 23 1 23 1 22 1 22 2 25 2 25 2 24 2 24 177.7891 -2.4729 1.9256 179.9173 178.3973 -3.6109 -2.3171 178.0787 -178.8922 1.5037 -2.8482 178.6526 176.1611 -2.3381 -0.5187 179.5843 -179.5552 0.5478 0.4053 -179.5036 -177.2181 2.8731 179.7608 0.0269 -2.902 177.3641 22.5921 -155.4406 -154.7835 27.1838 -1.1028 178.8036 -178.305 1.6014 1.3677 -178.3463 178.697 -1.0169 133.7863 -47.7133 -43.4868 135.0137 -179.483 0.0563 0.2407 179.78 -0.9303 179.5293 178.7809 -0.7595 -179.5617 0.4724 0.0294 -179.9365 179.5574 -0.4026 -0.0568 179.9832 -179.8963 0.116 -0.0026 -179.9903 179.9123 0.0159 0.013 -179.8833 -0.0004 179.9871 179.9657 -0.0468 0.0545 -179.9475 -179.985 0.013 -0.0307 179.9646 179.9571 -0.0476 0.0101 -179.9547 179.908 -0.0568 -179.9919 -0.0013 0.0206 -179.9888 179.9646 -0.0261 -0.0334 179.976 -179.9492 0.0551 0.0555 -179.9402 179.9597 -0.0446 -0.0755 179.9201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 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= 19701 NPrTT= 100288 LenC2= 14106 LenP2D= 43136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.00D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00714 0.00858 0.01186 0.01287 0.01377 0.01471 0.01499 0.01614 0.01718 0.01745 0.01784 0.01829 0.01895 0.01953 0.01982 0.01999 0.02041 0.02048 0.02056 0.02077 0.02088 0.02098 0.02112 0.02117 0.02118 0.02126 0.02129 0.02134 0.02141 0.02144 0.02145 0.02147 0.02189 0.02203 0.03268 0.03627 0.05134 0.13790 0.15435 0.15871 0.15957 0.15999 0.16000 0.16000 0.16001 0.16002 0.16004 0.16027 0.16042 0.16057 0.16138 0.20979 0.21963 0.22006 0.22341 0.22927 0.22994 0.23328 0.23489 0.23696 0.24095 0.24446 0.24687 0.24805 0.24971 0.25000 0.25012 0.25378 0.25885 0.28701 0.30279 0.32129 0.33022 0.33134 0.33742 0.33848 0.34176 0.34503 0.34619 0.34661 0.34702 0.34739 0.35009 0.35030 0.35066 0.36802 0.38136 0.40146 0.40667 0.41001 0.41218 0.41376 0.41570 0.42602 0.42885 0.43363 0.44026 0.44127 0.44428 0.44657 0.44870 0.45210 0.45339 0.46123 0.46191 0.46583 0.46644 0.47568 0.48766 0.49629 0.50361 0.53414 0.55689 0.81603 0.90030 0.96613 RFO step: Lambda=-2.54328139D-09. 1 2 0.00065665 0.00000028 0.00000017 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 D90 D91 D92 D93 D94 D95 D96 D97 D98 3.44833 3.44767 2.66664 1.86670 2.40834 2.40298 2.62160 2.68265 1.94734 2.63253 2.68796 1.93092 2.67638 2.68933 2.86312 2.66825 2.68295 2.85151 2.07364 2.67307 2.65168 2.06786 2.07414 2.68767 2.68900 2.68669 2.68740 2.66676 2.06145 2.66133 2.07254 2.66688 2.06141 2.66143 2.07366 2.65902 2.06697 2.66229 2.06657 2.65928 2.06709 2.66193 2.06629 1.95402 2.23259 2.01340 2.03719 2.24116 2.03876 2.00319 2.04882 2.01523 2.21914 2.06783 2.17993 2.03537 2.13892 1.98537 2.15877 2.06937 2.10105 2.11277 2.10252 2.06109 2.11957 2.16091 2.09202 2.03026 2.15191 2.10918 2.02205 2.09546 2.09367 2.09406 2.15878 2.04121 2.08320 2.15301 2.04428 2.08589 2.09095 2.08399 2.10825 2.10903 2.09365 2.08050 2.08894 2.08550 2.10875 2.10786 2.09711 2.07822 2.09033 2.09337 2.09948 2.07361 2.10484 2.10474 2.09076 2.09260 2.09982 2.07347 2.10395 2.10576 2.08456 2.07937 2.11926 2.08495 2.07878 2.11945 3.13543 -0.00300 -0.00004 3.14097 -3.13937 0.00164 -0.00043 3.14113 3.13888 -0.00275 0.02697 -3.12384 -3.10066 0.03172 0.00073 -3.14121 3.12859 -0.01335 -0.00431 3.12086 3.13855 -0.01947 -3.14158 -0.00317 -0.00142 3.13699 -0.00843 3.13372 3.13456 -0.00647 0.01065 -3.11287 3.14057 0.01705 -0.00962 3.12754 -3.14050 -0.00334 -3.00163 0.14894 0.12848 -3.00413 -3.14078 0.00099 0.00405 -3.13736 0.00251 -3.13927 -3.13450 0.00691 3.14120 -0.00028 -0.00036 3.14134 -3.14102 0.00045 0.00054 -3.14117 3.13993 -0.00325 -0.00130 3.13871 -3.14070 -0.00095 0.00056 3.14030 -0.00002 -3.14138 3.14145 0.00010 -0.00032 3.14106 3.14139 -0.00042 0.00107 -3.14113 -3.13891 0.00207 0.00041 3.14120 -3.13935 0.00144 -3.14093 0.00025 0.00043 -3.14158 3.14110 -0.00008 -0.00027 -3.14146 3.14116 -0.00009 0.00018 -3.14107 3.14128 -0.00065 0.00049 -3.14144 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00010 0.00017 0.00017 0.00002 0.00012 0.00004 0.00013 -0.00002 -0.00002 -0.00003 -0.00003 0.00010 0.00008 0.00011 0.00010 -0.00004 -0.00015 0.00010 -0.00001 0.00005 0.00008 -0.00008 -0.00005 -0.00096 -0.00106 -0.00082 -0.00092 0.00003 0.00006 0.00003 0.00006 -0.00005 -0.00008 -0.00007 -0.00010 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00004 0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 3.44836 3.44770 2.66666 1.86670 2.40836 2.40299 2.62159 2.68266 1.94735 2.63252 2.68797 1.93092 2.67638 2.68933 2.86309 2.66826 2.68294 2.85150 2.07365 2.67306 2.65169 2.06786 2.07413 2.68767 2.68899 2.68670 2.68739 2.66676 2.06145 2.66133 2.07254 2.66688 2.06141 2.66144 2.07366 2.65902 2.06696 2.66228 2.06656 2.65927 2.06709 2.66192 2.06629 1.95402 2.23259 2.01340 2.03720 2.24117 2.03877 2.00318 2.04881 2.01525 2.21913 2.06783 2.17992 2.03537 2.13892 1.98534 2.15880 2.06935 2.10104 2.11279 2.10253 2.06108 2.11957 2.16090 2.09201 2.03027 2.15190 2.10916 2.02209 2.09545 2.09369 2.09405 2.15878 2.04120 2.08320 2.15301 2.04428 2.08590 2.09095 2.08398 2.10826 2.10903 2.09365 2.08051 2.08894 2.08548 2.10876 2.10785 2.09711 2.07822 2.09031 2.09338 2.09949 2.07360 2.10484 2.10475 2.09074 2.09261 2.09983 2.07346 2.10395 2.10577 2.08455 2.07935 2.11928 2.08494 2.07877 2.11948 3.13565 -0.00278 -0.00001 3.14101 -3.13939 0.00164 -0.00047 3.14110 3.13888 -0.00273 0.02669 -3.12402 -3.10101 0.03147 0.00083 -3.14111 3.12876 -0.01318 -0.00428 3.12098 3.13859 -0.01934 3.14158 -0.00319 -0.00145 3.13696 -0.00833 3.13380 3.13468 -0.00637 0.01061 -3.11301 3.14067 0.01705 -0.00956 3.12762 -3.14057 -0.00339 -3.00259 0.14788 0.12766 -3.00505 -3.14075 0.00105 0.00408 -3.13730 0.00246 -3.13935 -3.13457 0.00681 3.14121 -0.00026 -0.00036 3.14136 -3.14104 0.00044 0.00053 -3.14117 3.13996 -0.00321 -0.00128 3.13874 -3.14071 -0.00096 0.00055 3.14030 -0.00003 -3.14138 3.14144 0.00009 -0.00031 3.14105 3.14139 -0.00043 0.00106 -3.14115 -3.13894 0.00203 0.00040 3.14120 -3.13937 0.00142 -3.14093 0.00025 0.00042 -3.14158 3.14110 -0.00008 -0.00026 -3.14145 3.14115 -0.00010 0.00018 -3.14107 3.14130 -0.00063 0.00051 -3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.003744 0.000657 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.133907e-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 R43 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 11 41 13 14 13 16 31 14 17 32 10 11 13 10 12 14 28 15 15 29 30 18 19 20 21 22 33 23 34 24 35 25 36 26 37 26 38 27 39 27 40 1.8248 1.8244 1.4111 0.9878 1.2744 1.2716 1.3873 1.4196 1.0305 1.3931 1.4224 1.0218 1.4163 1.4231 1.5151 1.412 1.4198 1.509 1.0973 1.4145 1.4032 1.0943 1.0976 1.4223 1.423 1.4217 1.4221 1.4112 1.0909 1.4083 1.0967 1.4113 1.0909 1.4084 1.0973 1.4071 1.0938 1.4088 1.0936 1.4072 1.0939 1.4086 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 13 16 14 14 17 10 10 11 10 10 12 8 8 9 3 3 8 9 9 15 4 4 6 5 5 7 11 11 12 6 6 18 7 7 20 16 16 22 16 16 23 17 17 24 17 17 25 18 18 26 19 19 26 20 20 27 21 21 27 1 1 22 2 2 24 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 41 16 31 31 17 32 32 11 13 13 12 14 14 9 28 28 8 15 15 15 29 29 6 8 8 7 9 9 12 30 30 18 19 19 20 21 21 22 33 33 23 34 34 24 35 35 25 36 36 26 37 37 26 38 38 27 39 39 27 40 40 22 23 23 24 25 25 111.9572 127.9177 115.3595 116.7227 128.4089 116.8124 114.7744 117.3886 115.4641 127.1472 118.478 124.9006 116.6182 122.5512 113.7532 123.6884 118.5661 120.381 121.0526 120.4654 118.0917 121.4424 123.8108 119.8641 116.3251 123.2956 120.8474 115.8549 120.0613 119.9582 119.9805 123.689 116.9526 119.3583 123.3585 117.1286 119.5129 119.8025 119.4038 120.7937 120.8383 119.9576 119.2041 119.6874 119.4902 120.8223 120.7713 120.1555 119.0731 119.7671 119.9414 120.2916 118.8092 120.5982 120.5925 119.7916 119.8974 120.3109 118.8013 120.5474 120.6513 119.4365 119.1389 121.4246 119.459 119.1056 121.4354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 41 41 16 16 31 31 13 13 31 31 17 17 32 32 14 14 32 32 11 11 13 13 10 10 13 13 10 10 11 11 12 12 14 14 10 10 14 14 10 10 12 12 3 3 8 8 9 9 29 29 6 6 19 19 6 6 18 18 7 7 21 21 7 7 20 20 16 16 33 33 16 16 34 34 17 17 35 35 17 17 36 36 18 18 37 37 19 19 38 38 20 20 39 39 21 21 40 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 11 11 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 8 15 4 8 4 8 18 19 18 19 5 9 5 9 20 21 20 21 9 28 9 28 3 15 3 15 4 6 4 6 8 28 8 28 15 29 15 29 5 7 5 7 12 30 12 30 11 30 11 30 22 33 22 33 23 34 23 34 24 35 24 35 25 36 25 36 26 37 26 37 26 38 26 38 27 39 27 39 27 40 27 40 1 23 1 23 1 22 1 22 2 25 2 25 2 24 2 179.6471 -0.1719 -0.0022 179.9646 -179.8726 0.0942 -0.0244 179.9738 179.8445 -0.1573 1.5452 -178.983 -177.6545 1.8173 0.042 -179.9781 179.2553 -0.7649 -0.2467 178.8121 179.8256 -1.1156 180.0006 -0.1817 -0.0813 179.7364 -0.4832 179.5487 179.5973 -0.3708 0.6104 -178.3542 179.9416 0.9769 -0.5509 179.1951 -179.9373 -0.1913 -171.9807 8.5335 7.3616 -172.1241 -179.9537 0.0568 0.2319 -179.7575 0.1437 -179.8668 -179.5937 0.3958 179.9773 -0.0161 -0.0208 179.9858 -179.9675 0.026 0.0308 -179.9758 179.9049 -0.186 -0.0745 179.8346 -179.9487 -0.0546 0.032 179.926 -0.0014 -179.9879 179.992 0.0054 -0.0181 179.9696 179.9884 -0.0239 0.0615 -179.9736 -179.8464 0.1185 0.0235 179.9777 -179.8716 0.0826 -179.9621 0.0144 0.0244 -179.9991 179.9719 -0.0047 -0.0157 -179.9923 179.9753 -0.0052 0.0105 -179.97 179.9821 -0.0373 0.028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 387.1315999999997 AuxInfo=1/0/N:12,24,25,22,23,20,21,18,19,15,10,9,27,26,17,16,8,11,14,13,2,1,7,6,3,5,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1/rA:41ClClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s9;s4s6s8;s5s7s9;s11s12;s6;s7;s16;s16;s17;s17;s18;s19;s20;s21;s1s22s23;s2s24s25;s10;s12;s15;s6;s7;s18;s19;s20;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.648449 0.000000 8.239946 12.310872 0.000000 6.773901 10.305525 4.084401 0.000000 12.681205 6.787780 6.356108 6.195091 0.000000 5.930004 12.212616 2.707558 2.303377 7.079024 0.000000 11.814028 5.929592 6.381976 5.065965 2.308752 6.584959 0.000000 8.299674 10.196007 2.366028 2.365091 4.742745 2.467692 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0.84769 -0.02729 -0.00984 0.25463 1.17436 0.81400 0.75356 0.60602 0.81095 0.90265 0.88991 -0.00166 0.06773 0.15132 0.50754 0.19900 0.51109 0.22037 0.51581 0.25022 0.48310 0.16355 0.49385 0.18105 0.50096 0.18548 0.51864 0.24771 0.50135 0.18586 0.51795 0.24635 0.51334 0.23187 0.51392 0.23324 0.51322 0.23148 0.51356 0.23220 0.47388 0.14757 2.3499 5.1989 -3.0279 6.4590 -201.1991 -149.7684 -172.3968 22.1103 6.6477 -7.1950 -26.7443 24.6864 2.0580 22.1103 6.6477 -7.1950 174.7339 204.2559 -11.3709 65.2016 195.5718 -27.0312 13.3917 50.4185 -62.7338 -31.8863 -28877.5038 -3451.5459 -714.8394 626.1356 1372.8945 432.5318 36.5554 1247.3211 186.3865 -5194.5891 -4590.1046 -767.5782 170.6824 458.0201 108.4020 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.1315999999997 AuxInfo=1/0/N:12,24,25,22,23,20,21,18,19,15,10,9,27,26,17,16,8,11,14,13,2,1,7,6,3,5,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1/rA:41ClClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s9;s4s6s8;s5s7s9;s11s12;s6;s7;s16;s16;s17;s17;s18;s19;s20;s21;s1s22s23;s2s24s25;s10;s12;s15;s6;s7;s18;s19;s20;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.853228 0.000000 8.285553 12.589749 0.000000 7.003756 10.242634 4.281307 0.000000 13.222327 7.008809 6.446735 6.372876 0.000000 6.058911 12.293626 2.681527 2.348702 7.357078 0.000000 11.927814 6.059563 6.531557 4.926184 2.345743 6.540526 0.000000 8.458032 10.337351 2.436623 2.417160 4.898820 2.466640 4.345708 0.000000 10.854894 8.455386 4.242740 4.174317 2.421081 4.940970 2.459880 2.480216 0.000000 9.503000 8.934889 3.713977 2.764086 3.721644 3.723486 2.931386 1.416277 1.411979 0.000000 9.004803 11.206776 1.411127 3.751013 5.067397 2.991687 5.147900 1.423131 2.831628 2.426013 0.000000 11.255268 9.529094 3.732144 5.050529 2.806786 5.199930 3.729845 2.851526 1.419758 2.433338 2.440992 0.000000 7.042136 10.906696 3.012974 1.274437 6.191846 1.387292 5.190364 1.515096 3.812874 2.479216 2.631521 4.361198 0.000000 12.058469 7.052113 5.749328 5.146620 1.271600 6.302179 1.393075 3.890641 1.508953 2.590116 4.338372 2.492465 5.065284 0.000000 10.416013 10.845646 2.451775 4.884988 4.208787 4.403848 4.905252 2.470418 2.450488 2.804676 1.414529 1.403208 3.906994 3.798258 0.000000 4.641457 13.205202 3.903222 2.969467 8.686933 1.419599 7.677372 3.838488 6.283509 4.993711 4.398050 6.614107 2.521973 7.583300 5.812412 0.000000 13.037144 4.639036 7.953749 6.083795 2.975423 7.871118 1.422408 5.749169 3.837442 4.335424 6.567917 5.013719 6.499440 2.534960 6.263593 8.941070 0.000000 4.116643 12.936315 5.169472 2.888000 9.157343 2.505578 7.813273 4.562220 6.835011 5.448728 5.424944 7.413629 3.062327 7.968273 6.812764 1.422254 8.947555 0.000000 4.105289 14.581687 4.204406 4.370848 9.755861 2.423062 8.942350 4.858818 7.338867 6.146481 5.074633 7.454937 3.753977 8.722160 6.454880 1.422955 10.247644 2.456019 0.000000 14.373920 4.116865 8.800748 7.385879 2.892872 9.029892 2.503717 6.769253 4.562152 5.365605 7.390681 5.481337 7.685651 3.071159 6.842141 10.173775 1.421737 10.268115 11.437297 0.000000 12.885847 4.104495 8.710970 6.154670 4.375400 8.206115 2.427016 6.362791 4.853753 5.005663 7.383188 6.155057 6.821540 3.765481 7.296520 9.109818 1.422109 8.893861 10.483091 2.456777 0.000000 2.798841 14.080241 6.354052 4.247455 10.561104 3.776488 9.158239 5.960608 8.245864 6.857337 6.754856 8.809938 4.468980 9.364328 8.157858 2.451392 10.243891 1.411187 2.821306 11.588383 10.093438 0.000000 2.796103 15.605346 5.599940 5.370687 11.084213 3.728056 10.139263 6.192949 8.669023 7.425481 6.478928 8.845482 4.972339 10.014161 7.862627 2.462252 11.397431 2.842332 1.408314 12.636008 11.518893 2.455973 0.000000 15.447203 2.798951 10.190820 8.519823 4.252542 10.298354 3.775473 8.105013 5.960096 6.691631 8.782763 6.890371 8.933054 4.478023 8.253179 11.384301 2.449575 11.372748 12.685251 1.411254 2.821270 12.649523 13.841365 0.000000 14.073450 2.795165 10.113816 7.479780 5.375735 9.585108 3.731185 7.770257 6.188669 6.409028 8.777377 7.439136 8.202905 4.983816 8.634564 10.445149 2.460746 10.150280 11.832441 2.843154 1.408369 11.296807 12.829871 2.456054 0.000000 1.824779 15.355991 6.519611 5.301000 11.429378 4.234386 10.216755 6.638339 9.049378 7.711791 7.188196 9.430586 5.240058 10.281835 8.601106 2.816679 11.377532 2.437835 2.424945 12.686566 11.325579 1.407095 1.408825 13.807080 12.568522 0.000000 15.297762 1.824429 10.766171 8.547915 5.306147 10.531886 4.235363 8.526235 6.635822 7.119796 9.382391 7.736055 9.145843 5.250497 9.036829 11.493270 2.814608 11.308134 12.851506 2.438313 2.424729 12.506256 13.917431 1.407230 1.408634 13.741555 0.000000 9.265935 8.404188 4.546603 2.275828 4.152905 3.915733 2.700690 2.112334 2.217349 1.097325 3.384982 3.456320 2.535985 2.902250 3.899336 4.988654 3.969219 5.150474 6.282355 5.188087 4.353873 6.522144 7.450216 6.404480 5.752691 7.533558 6.626527 0.000000 12.339250 9.403958 4.631275 6.106844 2.423090 6.281031 4.014444 3.945505 2.162464 3.416361 3.442757 1.094265 5.453744 2.639146 2.183655 7.697865 5.112572 8.507683 8.502656 5.292452 6.392852 9.904137 9.900179 6.665759 7.570674 10.514487 7.668424 4.360548 0.000000 10.946951 11.693921 2.689532 5.872011 4.850836 5.081140 5.866419 3.461460 3.444609 3.902259 2.180871 2.170929 4.806318 4.663283 1.097588 6.441934 7.178942 7.563716 6.887060 7.627795 8.280964 8.856367 8.286941 9.031539 9.590130 9.159270 9.904813 4.996624 2.522560 0.000000 6.545577 12.775863 1.808430 3.225050 7.349854 1.030489 6.856727 2.536697 4.954256 3.937573 2.523549 4.924227 2.052087 6.411505 3.906091 2.095902 8.242019 3.400742 2.551779 9.302013 8.728253 4.547279 3.957934 10.626195 10.128309 4.752332 10.982141 4.385432 5.958521 4.406962 0.000000 11.015111 6.514648 6.190418 4.039426 3.226628 5.835446 1.021800 3.851505 2.551547 2.490257 4.875055 3.951678 4.457646 2.066126 4.917590 6.880887 2.070126 6.912686 8.194126 3.376907 2.521839 8.232343 9.335346 4.519687 3.927932 9.333590 4.722075 1.941745 4.475918 5.959409 6.267418 0.000000 4.980041 11.928866 5.396657 2.172879 8.545172 2.754950 7.014431 4.275701 6.322151 4.910693 5.365587 7.082971 2.778250 7.316529 6.681830 2.176296 8.069110 1.090873 3.442385 9.422048 7.921085 2.181208 3.933167 10.469384 9.143577 3.432010 10.334245 4.429306 8.164720 7.545725 3.769628 6.072795 0.000000 4.962528 14.921817 3.631328 4.884521 9.654952 2.632994 9.101622 4.829387 7.262185 6.208789 4.729922 7.168094 4.017972 8.715036 6.029133 2.187751 10.461851 3.451521 1.096741 11.570624 10.835932 3.918037 2.166433 12.872452 12.216412 3.417690 13.152795 6.529816 8.163897 6.303673 2.307941 8.442964 4.350575 0.000000 14.624707 4.980494 8.487413 7.625753 2.177698 9.037245 2.751245 6.662332 4.278264 5.315376 7.082459 4.952937 7.748750 2.784239 6.350936 10.268074 2.176748 10.508772 11.459962 1.090850 3.443146 11.870253 12.719928 2.181552 3.933964 12.888668 3.432572 5.359797 4.579912 7.026890 9.190281 3.752169 9.739442 11.490440 0.000000 11.924964 4.960707 8.332201 5.360892 4.890812 7.528337 2.641061 5.921786 4.824989 4.664372 7.079489 6.208886 6.162232 4.031466 7.201815 8.321633 2.189610 7.995707 9.719084 3.453663 1.097333 9.145281 10.685726 3.918581 2.165546 10.411501 3.417139 3.837913 6.624380 8.243165 8.142747 2.285528 6.990867 10.152014 4.353059 0.000000 2.927489 14.043088 7.315240 4.688471 11.060276 4.673239 9.477655 6.672055 8.825134 7.415931 7.595808 9.516499 5.157371 9.829916 8.976634 3.443515 10.457853 2.174543 3.915072 11.837251 10.160087 1.093791 3.444142 12.812545 11.282450 2.174606 12.550408 6.936816 10.607198 9.738254 5.521957 8.511056 2.515607 5.011791 12.210480 9.158660 0.000000 2.927553 16.649605 6.125368 6.408112 11.927889 4.601096 11.101668 7.033139 9.512036 8.324505 7.154309 9.570895 5.913732 10.900909 8.493995 3.455239 12.387685 3.935895 2.178792 13.598839 12.556276 3.445739 1.093580 14.829821 13.880022 2.179193 14.946361 8.426759 10.596812 8.803142 4.646961 10.327488 5.026741 2.500138 13.636888 11.741612 4.345110 0.000000 16.466130 2.928289 10.913999 9.507488 4.693062 11.200582 4.671254 8.935387 6.672728 7.535504 9.503100 7.455412 9.852237 5.164899 8.847997 12.331214 3.441832 12.376597 13.605178 2.174187 3.915105 13.671542 14.792642 1.093859 3.444356 14.805330 2.174989 7.342580 7.085488 9.540906 11.469993 5.495724 11.494567 13.741919 2.515441 5.012400 13.861153 15.763333 0.000000 14.115664 2.927369 10.781811 7.802430 6.412609 10.013219 4.604370 8.388132 7.027188 7.083108 9.489721 8.332448 8.651432 5.924709 9.465806 10.755580 3.453430 10.321402 12.165033 3.936575 2.178181 11.379573 13.075318 3.446072 1.093434 12.699594 2.179524 6.311664 8.540246 10.456800 10.638369 4.617548 9.275405 12.633072 5.027394 2.497391 11.260685 14.145610 4.345769 0.000000 8.970775 13.149204 0.987817 5.258793 6.709606 3.624621 7.102712 3.278445 4.705190 4.426892 2.002370 3.910312 3.994888 6.175372 2.514344 4.761864 8.514442 6.080502 4.865609 9.246328 9.375069 7.207200 6.218882 10.652604 10.764728 7.252840 11.326077 5.351605 4.640162 2.322811 2.681606 6.871851 6.362447 4.125190 8.828727 9.076271 8.200153 6.611995 11.306216 11.487927 0.000000 0.2955028 0.0460975 0.0398950 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= 273 273 273 273 273 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 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= 19701 NPrTT= 100288 LenC2= 14045 LenP2D= 42837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.41D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 272 272 272 272 272 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2023.78171808726 -2023.65179867915 0.129919408112 -2024.05562414369 -0.403825464539 -2024.11353250275 -0.057908359062 -2024.25790075220 -0.144368249449 -2024.26313655351 -0.005235801309 -2024.26473850699 -0.001601953482 -2024.26499424662 -0.000255739636 -2024.26505261416 -0.000058367537 -2024.26537553633 -0.000322922168 -2024.26538538324 -0.000009846906 -2024.26538142259 0.000003960649 -2024.26538634079 -0.000004918202 -2024.26538648139 -0.000000140604 -2024.26538648612 -0.000000004728 -2024.26538648626 -0.000000000141 -2024.26538648622 0.000000000045 -2024.26538648621 0.000000000005 -2024.26538649 18 2.017694926434e+03 -9.473601604786e+03 3.075509223351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318188 IEndB= 318188 NGot= 402653184 MDV= 402450547 LenX= 402450547 LenY= 402351510 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. 9.24540597e-01 2.04539352e+00 -1.19125735e+00 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 17 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.039048273 -0.026865406 0.000908092 -0.041243956 -0.021454004 0.009390410 0.029031845 0.016263658 -0.010365534 -0.024933422 -0.067049007 -0.001671935 -0.035673740 0.048770078 0.043702401 0.004469695 -0.004121841 0.000690202 -0.003681979 -0.001152657 0.004178252 -0.003806997 -0.002619066 0.003231911 -0.008696384 0.001044862 0.001045551 -0.001426258 -0.009528811 -0.000535119 -0.008895505 -0.000071823 0.003301017 -0.009602375 0.006572046 0.002102301 0.032232422 0.062066813 0.002448787 0.029825755 -0.049088333 -0.043496422 0.001734343 -0.001219886 0.000076872 -0.015417986 0.015686421 0.000382542 0.018447271 0.004255078 -0.006977442 -0.013450005 -0.010314227 -0.000596851 -0.002991370 0.001465748 0.000010840 0.001209775 0.014254918 0.008868417 0.002920437 0.002170340 -0.000475717 0.000561777 -0.004305411 -0.000227458 0.005698624 0.005482524 0.000277075 -0.003286300 0.001022607 0.002560292 0.000179986 -0.006566862 -0.004512788 -0.019307817 0.011884461 -0.000489358 0.019636491 0.011036798 -0.003936796 0.002008664 0.002075204 -0.001549503 0.000173376 -0.001109951 0.000628356 0.001795482 0.005779546 -0.002434440 -0.005832964 -0.002749674 -0.003216039 0.001069714 0.003086474 0.001048485 0.004823204 0.003938025 0.000271173 -0.000484948 0.005677382 0.000122139 -0.000076014 -0.004844044 -0.003248919 0.004141013 -0.001698097 -0.003314054 0.000339928 -0.001697043 -0.000024442 0.002361379 0.000427211 0.000080476 -0.001342205 0.000369203 0.000964954 -0.000976399 -0.001855656 -0.000616935 -0.000582829 -0.005017595 0.001399205 0.067049007 0.015610617 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2024.29323786214 -2024.29326623402 -0.000028371885 -2024.29326628353 -0.000000049507 -2024.29326628906 -0.000000005530 -2024.29326635175 -0.000000062691 -2024.29326635371 -0.000000001955 -2024.29326635377 -0.000000000060 -2024.29326635369 0.000000000071 -2024.29326635 8 2.016370790967e+03 -9.416331070874e+03 3.047437751849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318188 IEndB= 318188 NGot= 402653184 MDV= 402450547 LenX= 402450547 LenY= 402351510 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.703898 -100.702545 -18.847728 -18.752186 -18.752149 -14.059573 -14.051760 -10.026117 -10.024404 -10.016659 -9.970762 -9.969641 -9.969585 -9.968441 -9.954430 -9.946924 -9.946594 -9.943919 -9.941426 -9.929380 -9.928920 -9.928618 -9.928178 -9.925027 -9.924241 -9.916840 -9.916465 -9.182909 -9.181555 -7.008646 -7.007302 -6.994945 -6.994629 -6.993583 -6.993270 -1.022915 -0.966536 -0.965687 -0.880308 -0.876538 -0.818522 -0.810811 -0.809532 -0.764033 -0.762269 -0.730586 -0.721898 -0.698082 -0.697527 -0.680650 -0.677762 -0.621796 -0.610582 -0.595092 -0.586070 -0.577714 -0.560847 -0.543587 -0.538000 -0.531426 -0.513997 -0.502240 -0.495764 -0.457530 -0.450009 -0.439368 -0.435894 -0.426075 -0.422405 -0.419825 -0.417264 -0.407489 -0.403663 -0.403401 -0.400323 -0.395064 -0.392433 -0.386674 -0.377423 -0.364239 -0.360261 -0.357431 -0.354354 -0.347627 -0.344549 -0.330765 -0.330189 -0.327635 -0.326964 -0.311086 -0.303249 -0.270234 -0.268824 -0.266516 -0.262962 -0.258802 -0.245229 -0.244540 -0.241020 -0.226562 -0.221663 -0.204721 -0.204285 -0.102406 -0.093817 -0.055748 -0.054984 -0.051809 -0.041508 -0.016109 -0.015409 -0.014949 -0.012261 0.020958 0.034484 0.061942 0.084603 0.089126 0.090310 0.091314 0.095494 0.100479 0.120540 0.125699 0.133362 0.136048 0.138929 0.141629 0.146303 0.149311 0.156005 0.162484 0.163871 0.170339 0.172911 0.188127 0.201004 0.211317 0.217628 0.220380 0.226394 0.230944 0.238478 0.246444 0.248164 0.251218 0.259276 0.262831 0.266338 0.273564 0.276946 0.281367 0.281755 0.292355 0.294787 0.295489 0.299903 0.311812 0.316161 0.317183 0.319432 0.325064 0.330373 0.334957 0.338580 0.341864 0.350121 0.351614 0.354977 0.356281 0.359899 0.363060 0.366092 0.369809 0.372286 0.382401 0.384837 0.389307 0.390249 0.393312 0.395480 0.397499 0.404867 0.406973 0.412514 0.416800 0.418825 0.430747 0.435857 0.441736 0.452954 0.456225 0.467097 0.471932 0.475904 0.479769 0.488472 0.491576 0.503396 0.511414 0.520140 0.527499 0.531531 0.559204 0.571797 0.574308 0.590596 0.595874 0.596898 0.606817 0.607634 0.610452 0.620007 0.621688 0.627349 0.659041 0.670495 0.675561 0.676829 0.687302 0.688273 0.692159 0.693699 0.711789 0.726854 0.739354 0.767458 0.775640 0.776619 0.780935 0.782173 0.792009 0.800122 0.841146 0.853134 0.861849 0.869918 0.892230 0.903564 0.909326 0.913336 0.930314 0.936526 0.947710 0.949099 0.954911 0.966974 0.982272 0.996803 1.009036 1.017402 1.023719 1.032920 1.062285 1.076406 1.082708 1.095368 1.107546 1.135678 1.157546 1.166084 1.171532 1.180053 1.191192 1.212660 1.261172 1.277282 1.298948 1.323675 1.341799 1.370013 1.409351 1.429563 1.450595 1.462450 1.480578 1.679073 1.713258 1.738446 5.873891 5.875289 5.905620 5.906920 5.908871 5.910208 8.805876 8.808926 22.228096 22.277887 22.311155 22.480834 22.507435 22.513560 22.523484 22.556344 22.556926 22.573781 22.595896 22.610082 22.610681 22.667970 22.678594 22.680230 22.695806 22.756397 22.757772 22.765651 31.499349 31.511561 41.465859 41.549449 41.557489 217.707526 217.710662 137.016899 137.016900 29.116953 29.117420 29.117324 22.044254 22.043610 15.956719 15.956672 15.956099 15.957049 15.956256 15.957305 15.956608 15.952756 15.953976 15.952981 15.952807 15.954194 15.954809 15.954872 15.954590 15.955100 15.954721 15.954740 15.954420 15.954456 21.398097 21.398100 20.479119 20.479107 20.497536 20.497540 20.497549 20.497551 2.579439 2.425821 2.436540 2.116288 2.113240 1.597600 1.932241 1.920208 2.248704 2.273292 1.777902 1.755696 1.618337 1.617086 2.008209 2.030784 1.809060 1.758363 1.703843 1.457607 1.532494 1.754092 1.633848 1.470774 1.598540 1.546852 1.352257 1.397019 1.543140 1.605598 1.722861 1.652485 1.505124 1.482689 1.309694 1.242679 1.525758 1.428887 1.628223 1.363208 1.262538 1.355472 1.437533 2.090246 2.078914 1.971104 1.198957 1.209412 1.827799 1.929386 1.838795 1.469073 1.399830 1.497034 1.618813 1.728220 2.382394 2.383091 1.688595 2.018953 1.636035 1.167394 1.172968 1.715559 2.397173 2.410579 1.759092 1.744865 1.746934 1.732979 1.387111 1.389375 1.647258 1.671975 2.591027 1.938357 2.578025 1.656581 2.140008 1.468305 1.686967 1.804618 1.464179 1.820086 1.475330 1.489047 1.974904 1.792321 1.848416 1.948541 1.437725 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2.680111 2.815830 2.805842 2.768481 2.884189 3.036899 2.960216 2.863406 2.947769 2.756861 2.713866 2.957137 2.939673 2.903779 2.978344 3.008076 3.100225 3.038731 3.259404 3.228225 3.076629 2.952501 3.127629 2.746394 3.049589 2.727796 2.885680 2.748515 2.896985 2.752070 2.776520 2.893854 2.874410 2.935999 3.093699 3.647250 3.702407 3.406016 3.178863 5.022680 5.068702 5.105218 16.519411 16.519378 16.515395 16.515532 16.580370 16.580178 34.859915 34.860799 57.410588 57.408349 57.409068 57.412173 57.405722 57.408201 57.406894 57.407485 57.407615 57.400376 57.402787 57.392877 57.393153 57.393343 57.396271 57.396170 57.396190 57.382677 57.382712 57.385131 80.071080 80.071552 105.845420 105.844470 105.843277 561.918873 561.921812 2.016370790967D+03 PT13913S Thu Nov 9 12:55:25 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl Cl O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 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6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97457 1.01041 1.08749 0.92830 1.78873 1.79641 1.80243 0.22840 0.22779 0.22793 0.74483 0.84267 0.91286 0.69696 0.84136 0.98160 0.74383 1.22402 0.97457 1.01041 1.08753 0.92833 1.78687 1.79842 1.80226 0.22853 0.22766 0.22792 0.72133 0.86812 0.91094 0.66174 0.87957 0.97762 1.13223 0.85956 0.93748 0.90333 1.08264 1.07386 1.31666 0.35155 0.31641 0.53635 1.13250 0.85921 0.96946 0.86819 1.27720 1.06262 1.04170 0.43525 0.24570 0.39759 1.13251 0.85919 0.97114 0.86662 1.18733 1.15537 1.03645 0.33746 0.33577 0.39095 1.15913 0.83106 0.82250 0.76881 0.96884 1.02061 1.13643 0.09830 0.21064 0.46711 1.15912 0.83110 0.82091 0.76228 0.97941 0.99048 1.15442 0.18212 0.13470 0.46468 1.17429 0.81382 0.74540 0.50142 0.91933 0.88540 0.81825 -0.04021 -0.12509 0.24128 1.17432 0.81385 0.74839 0.48814 0.89487 0.92230 0.80024 -0.09086 -0.27765 0.23595 1.17436 0.81384 0.74779 0.62645 0.91294 0.96327 0.73763 0.08635 0.13102 0.21909 1.17447 0.81382 0.77196 0.35684 0.76280 0.94866 0.80810 0.00202 -0.08936 0.19197 1.17441 0.81397 0.75738 0.56909 0.94035 0.93908 0.72125 0.07919 0.13826 0.20361 1.17449 0.81394 0.78389 0.25434 0.85986 0.88100 0.75618 0.12057 0.05782 0.16815 1.17450 0.81395 0.78660 0.24969 0.91106 0.83257 0.75210 0.06687 0.12246 0.16646 1.17431 0.81410 0.74433 0.54759 0.91453 0.92108 0.80592 0.07292 0.12873 0.27039 1.17438 0.81412 0.76548 0.30361 0.85694 0.90812 0.80939 -0.13312 -0.18982 0.19803 1.17438 0.81413 0.76573 0.29925 0.84227 0.91708 0.81380 -0.14973 -0.17638 0.19025 1.17436 0.81407 0.75402 0.54886 0.96377 0.89649 0.76159 0.13490 0.04701 0.23311 1.17435 0.81410 0.74830 0.55516 0.90316 0.93165 0.79016 0.06812 0.19942 0.25824 1.17436 0.81408 0.75386 0.54927 0.88799 0.96723 0.76737 -0.00495 0.18679 0.23150 1.17434 0.81410 0.74782 0.55797 0.93091 0.90098 0.79465 0.19094 0.07700 0.25429 1.17438 0.81406 0.75329 0.53585 0.89617 0.95326 0.76574 -0.08953 0.16468 0.23048 1.17438 0.81410 0.75410 0.51314 0.94393 0.89996 0.77332 0.13613 -0.05517 0.22885 1.17439 0.81406 0.75341 0.53567 0.94756 0.89904 0.76829 0.13124 -0.04844 0.22368 1.17438 0.81411 0.75440 0.51365 0.89595 0.94475 0.77621 -0.07210 0.15711 0.22548 1.17449 0.81401 0.74933 0.64763 0.81408 0.88500 0.83644 -0.02846 -0.02305 0.25093 1.17449 0.81401 0.74930 0.64705 0.79410 0.90466 0.83721 -0.03842 -0.00744 0.24508 0.50898 0.23969 0.50693 0.20705 0.51158 0.26127 0.47683 0.13467 0.49718 0.18130 0.50404 0.18121 0.51490 0.25484 0.50385 0.18128 0.51413 0.25493 0.51123 0.23392 0.51157 0.23423 0.51112 0.23379 0.51134 0.23233 0.47386 0.13860 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 Cl Cl O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.060569 -0.059688 -0.510091 -0.289421 -0.272792 -0.483427 -0.479230 0.066138 0.290454 -0.412742 0.258722 -0.336583 0.129763 0.123755 -0.393906 0.492862 0.509217 -0.328191 -0.442653 -0.327501 -0.443001 -0.198396 -0.182741 -0.198911 -0.183953 -0.120404 -0.120048 0.251330 0.286017 0.227146 0.388497 0.321518 0.314750 0.230261 0.314876 0.230934 0.254842 0.254201 0.255093 0.256335 0.387539 0.00000 1.37832578e+00 2.09627783e+00 -1.73273672e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5034 5.3282 -0.0440 6.3769 -209.5382 -148.8562 -176.9858 24.8713 1.2959 -4.3789 -31.0782 29.6039 1.4743 24.8713 1.2959 -4.3789 189.7095 216.8983 30.3195 84.4288 236.0893 -9.0362 28.9468 46.2130 5.3843 -20.6389 -29594.5349 -3788.9967 -515.3293 506.1768 1649.1338 570.5151 21.3411 1438.5378 101.0536 -5477.2285 -4786.7850 -859.3151 -19.3163 434.8290 97.8664 0 -2024.2932664 6.376E-9 5.845E-6 -23.1058714,22.0097777,1.0960938,18.4911695,0.9634773,-3.2556305 C01[X(C20H14Cl2N2O3)] 1.3783258 2.0962778 -0.0173274 @ 0.000002531 -0.000005047 -0.000000535 -0.000006928 -0.000000284 -0.000004653 0.000009270 -0.000003784 -0.000000307 -0.000007044 -0.000012729 -0.000000392 -0.000002485 0.000007279 -0.000000494 -0.000005288 -0.000001477 0.000003050 -0.000002228 0.000001667 -0.000001093 0.000007825 -0.000009272 0.000002968 -0.000002095 0.000018286 -0.000004576 -0.000001428 -0.000004794 0.000002632 -0.000015521 -0.000002289 0.000005727 -0.000003854 -0.000009388 0.000005681 0.000006697 0.000024671 -0.000000396 0.000014240 -0.000009343 0.000004250 0.000012431 0.000005176 0.000002375 0.000003200 -0.000004428 -0.000000876 -0.000003745 -0.000005861 0.000000310 0.000002116 -0.000002073 0.000000322 -0.000002390 -0.000001616 0.000001815 -0.000001856 0.000000925 -0.000000829 0.000001679 0.000005357 -0.000003973 0.000004326 -0.000006874 -0.000000680 0.000007767 -0.000006228 0.000001778 -0.000008192 0.000000657 -0.000003354 -0.000010555 -0.000003165 -0.000003409 -0.000014751 0.000007943 0.000000989 0.000018244 0.000010384 -0.000006121 -0.000002246 0.000001037 -0.000001254 0.000002965 0.000002615 0.000002757 -0.000000183 -0.000002041 0.000002274 0.000000378 0.000001120 0.000003175 0.000000872 0.000000375 -0.000002352 -0.000001721 -0.000000182 -0.000002174 0.000000127 -0.000002323 0.000003208 0.000002256 0.000002709 -0.000001905 -0.000001857 0.000001519 -0.000004173 -0.000001874 -0.000000437 -0.000001997 -0.000001615 -0.000003057 0.000002212 0.000001219 0.000002208 -0.000001955 -0.000001798 0.000002889 -0.000006296 0.000001512 -0.000000125 0.000008274 387.1315999999997 AuxInfo=1/0/N:12,24,25,22,23,20,21,18,19,15,10,9,27,26,17,16,8,11,14,13,2,1,7,6,3,5,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1/rA:41ClClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s9;s4s6s8;s5s7s9;s11s12;s6;s7;s16;s16;s17;s17;s18;s19;s20;s21;s1s22s23;s2s24s25;s10;s12;s15;s6;s7;s18;s19;s20;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000207066 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H14Cl2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 387.1315999999997 0 1 AuxInfo=1/0/N:12,24,25,22,23,20,21,18,19,15,10,9,27,26,17,16,8,11,14,13,2,1,7,6,3,5,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1/rA:41ClClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s9;s4s6s8;s5s7s9;s11s12;s6;s7;s16;s16;s17;s17;s18;s19;s20;s21;s1s22s23;s2s24s25;s10;s12;s15;s6;s7;s18;s19;s20;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9522.inp" -scrdir="/scratch/" chk=000207066-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 000207066 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 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000087 0.000025 0.061551 0.016715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.361877e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2328.2292381752 314 728 314 103 103 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 0 387.1315999999997 AuxInfo=1/0/N:12,24,25,22,23,20,21,18,19,15,10,9,27,26,17,16,8,11,14,13,2,1,7,6,3,5,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1/rA:41ClClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s9;s4s6s8;s5s7s9;s11s12;s6;s7;s16;s16;s17;s17;s18;s19;s20;s21;s1s22s23;s2s24s25;s10;s12;s15;s6;s7;s18;s19;s20;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.853228 0.000000 8.285555 12.589749 0.000000 7.003757 10.242634 4.281307 0.000000 13.222327 7.008809 6.446734 6.372876 0.000000 6.058911 12.293625 2.681528 2.348702 7.357078 0.000000 11.927814 6.059563 6.531557 4.926184 2.345743 6.540526 0.000000 8.458033 10.337351 2.436623 2.417161 4.898820 2.466640 4.345708 0.000000 10.854894 8.455386 4.242739 4.174318 2.421081 4.940970 2.459880 2.480216 0.000000 9.503000 8.934889 3.713977 2.764086 3.721644 3.723485 2.931386 1.416277 1.411979 0.000000 9.004804 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4.152904 3.915734 2.700689 2.112335 2.217349 1.097326 3.384982 3.456320 2.535985 2.902250 3.899336 4.988655 3.969219 5.150474 6.282355 5.188086 4.353873 6.522144 7.450217 6.404480 5.752691 7.533557 6.626526 0.000000 12.339250 9.403957 4.631275 6.106844 2.423090 6.281031 4.014443 3.945504 2.162463 3.416361 3.442757 1.094265 5.453744 2.639145 2.183655 7.697865 5.112572 8.507684 8.502656 5.292451 6.392851 9.904137 9.900179 6.665758 7.570673 10.514487 7.668423 4.360547 0.000000 10.946952 11.693922 2.689532 5.872011 4.850836 5.081141 5.866419 3.461460 3.444609 3.902259 2.180871 2.170929 4.806318 4.663283 1.097588 6.441934 7.178942 7.563716 6.887060 7.627795 8.280964 8.856368 8.286942 9.031539 9.590130 9.159270 9.904813 4.996625 2.522560 0.000000 6.545577 12.775862 1.808430 3.225050 7.349854 1.030489 6.856727 2.536696 4.954255 3.937573 2.523549 4.924227 2.052087 6.411504 3.906091 2.095901 8.242018 3.400743 2.551779 9.302012 8.728252 4.547279 3.957935 10.626195 10.128309 4.752332 10.982140 4.385432 5.958521 4.406962 0.000000 11.015112 6.514647 6.190419 4.039426 3.226628 5.835447 1.021799 3.851506 2.551548 2.490258 4.875055 3.951679 4.457646 2.066126 4.917591 6.880887 2.070125 6.912687 8.194126 3.376906 2.521838 8.232343 9.335347 4.519686 3.927932 9.333590 4.722074 1.941746 4.475918 5.959410 6.267418 0.000000 4.980042 11.928866 5.396657 2.172878 8.545171 2.754950 7.014430 4.275701 6.322151 4.910693 5.365587 7.082970 2.778250 7.316528 6.681829 2.176296 8.069109 1.090874 3.442385 9.422047 7.921084 2.181208 3.933167 10.469384 9.143577 3.432010 10.334244 4.429306 8.164719 7.545725 3.769627 6.072794 0.000000 4.962529 14.921817 3.631329 4.884522 9.654952 2.632995 9.101622 4.829387 7.262185 6.208789 4.729922 7.168094 4.017972 8.715036 6.029133 2.187751 10.461851 3.451522 1.096741 11.570624 10.835932 3.918038 2.166434 12.872452 12.216413 3.417690 13.152795 6.529816 8.163897 6.303673 2.307942 8.442965 4.350575 0.000000 14.624707 4.980494 8.487412 7.625753 2.177698 9.037245 2.751246 6.662332 4.278264 5.315376 7.082458 4.952937 7.748751 2.784239 6.350936 10.268074 2.176748 10.508772 11.459962 1.090851 3.443146 11.870253 12.719928 2.181552 3.933964 12.888668 3.432572 5.359797 4.579911 7.026890 9.190280 3.752169 9.739441 11.490440 0.000000 11.924965 4.960706 8.332201 5.360893 4.890812 7.528338 2.641062 5.921787 4.824990 4.664373 7.079489 6.208887 6.162233 4.031466 7.201816 8.321634 2.189610 7.995708 9.719085 3.453663 1.097333 9.145282 10.685727 3.918581 2.165545 10.411501 3.417138 3.837913 6.624380 8.243166 8.142748 2.285528 6.990867 10.152015 4.353060 0.000000 2.927489 14.043087 7.315241 4.688471 11.060275 4.673239 9.477654 6.672055 8.825134 7.415931 7.595809 9.516499 5.157371 9.829916 8.976634 3.443516 10.457853 2.174542 3.915072 11.837251 10.160087 1.093791 3.444142 12.812545 11.282450 2.174605 12.550408 6.936816 10.607198 9.738254 5.521957 8.511057 2.515608 5.011792 12.210480 9.158661 0.000000 2.927553 16.649605 6.125369 6.408112 11.927889 4.601096 11.101668 7.033139 9.512036 8.324505 7.154310 9.570895 5.913732 10.900909 8.493995 3.455239 12.387685 3.935896 2.178793 13.598839 12.556276 3.445739 1.093580 14.829821 13.880022 2.179193 14.946361 8.426760 10.596812 8.803142 4.646962 10.327489 5.026742 2.500138 13.636889 11.741613 4.345110 0.000000 16.466130 2.928289 10.913998 9.507488 4.693062 11.200582 4.671254 8.935387 6.672728 7.535504 9.503099 7.455412 9.852237 5.164899 8.847997 12.331214 3.441832 12.376597 13.605178 2.174187 3.915105 13.671542 14.792642 1.093859 3.444356 14.805329 2.174990 7.342580 7.085487 9.540906 11.469992 5.495724 11.494566 13.741919 2.515441 5.012399 13.861153 15.763333 0.000000 14.115665 2.927368 10.781811 7.802430 6.412609 10.013219 4.604370 8.388132 7.027188 7.083109 9.489720 8.332449 8.651432 5.924709 9.465806 10.755580 3.453429 10.321403 12.165033 3.936575 2.178181 11.379573 13.075319 3.446072 1.093433 12.699594 2.179523 6.311664 8.540246 10.456800 10.638369 4.617547 9.275405 12.633072 5.027394 2.497390 11.260685 14.145611 4.345769 0.000000 8.970775 13.149204 0.987816 5.258793 6.709606 3.624621 7.102712 3.278444 4.705189 4.426892 2.002371 3.910311 3.994888 6.175371 2.514344 4.761864 8.514442 6.080503 4.865609 9.246328 9.375069 7.207200 6.218882 10.652604 10.764728 7.252840 11.326077 5.351605 4.640163 2.322811 2.681606 6.871852 6.362447 4.125191 8.828727 9.076271 8.200153 6.611996 11.306215 11.487927 0.000000 C20H14Cl2N2O3 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 0 387.1315999999997 AuxInfo=1/0/N:12,24,25,22,23,20,21,18,19,15,10,9,27,26,17,16,8,11,14,13,2,1,7,6,3,5,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1/rA:41ClClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s9;s4s6s8;s5s7s9;s11s12;s6;s7;s16;s16;s17;s17;s18;s19;s20;s21;s1s22s23;s2s24s25;s10;s12;s15;s6;s7;s18;s19;s20;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2955028 0.0460975 0.0398950 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= 19701 NPrTT= 100288 LenC2= 14045 LenP2D= 42837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.41D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 272 272 272 272 272 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2023.82504940414 -2023.56401421917 0.261035184965 -2024.07733010406 -0.513315884891 -2024.14785425658 -0.070524152523 -2024.28426608404 -0.136411827451 -2024.29118527038 -0.006919186344 -2024.29283430315 -0.001649032772 -2024.29309174989 -0.000257446734 -2024.29316779827 -0.000076048384 -2024.29317287826 -0.000005079991 -2024.29326123092 -0.000088352662 -2024.29326987256 -0.000008641642 -2024.29326866353 0.000001209031 -2024.29327010601 -0.000001442473 -2024.29327015656 -0.000000050555 -2024.29327015925 -0.000000002688 -2024.29327015942 -0.000000000175 -2024.29327015939 0.000000000030 -2024.29327015940 -0.000000000003 -2024.29327016 19 2.016370680451e+03 -9.416330538894e+03 3.047437350109e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318700 IEndB= 318700 NGot= 402653184 MDV= 402450035 LenX= 402450035 LenY= 402350998 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= 402652456 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= 590000000 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= 2.17D-14 1.00D-09 XBig12= 1.16D+03 1.68D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 3.41D+02 3.22D+00. 123 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 1.13D+00 1.36D-01. 123 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 1.65D-03 5.58D-03. 113 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 2.89D-07 3.27D-05. 29 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 3.77D-11 7.00D-07. 2 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 7.06D-15 6.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 636 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 508.965 6.004 312.539 4.595 -2.011 96.315 826.395 20.116 662.304 15.061 -7.816 143.769 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5750S Thu Nov 9 13:19:33 2017 -100.70390 -100.70254 -18.84773 -18.75219 -18.75215 -14.05958 -14.05176 -10.02612 -10.02441 -10.01667 -9.97076 -9.96964 -9.96959 -9.96844 -9.95444 -9.94693 -9.94660 -9.94392 -9.94143 -9.92938 -9.92892 -9.92862 -9.92818 -9.92503 -9.92424 -9.91684 -9.91646 -9.18291 -9.18155 -7.00865 -7.00730 -6.99495 -6.99463 -6.99358 -6.99327 -1.02291 -0.96654 -0.96569 -0.88031 -0.87654 -0.81852 -0.81081 -0.80953 -0.76403 -0.76227 -0.73059 -0.72190 -0.69808 -0.69753 -0.68065 -0.67776 -0.62180 -0.61059 -0.59509 -0.58607 -0.57771 -0.56085 -0.54359 -0.53800 -0.53143 -0.51400 -0.50224 -0.49577 -0.45753 -0.45001 -0.43937 -0.43590 -0.42608 -0.42241 -0.41983 -0.41727 -0.40749 -0.40367 -0.40340 -0.40033 -0.39506 -0.39243 -0.38668 -0.37743 -0.36424 -0.36026 -0.35743 -0.35436 -0.34763 -0.34455 -0.33077 -0.33019 -0.32764 -0.32697 -0.31109 -0.30325 -0.27023 -0.26882 -0.26652 -0.26296 -0.25880 -0.24523 -0.24454 -0.24102 -0.22657 -0.22167 -0.20472 -0.20428 -0.10241 -0.09382 -0.05575 -0.05498 -0.05181 -0.04151 -0.01611 -0.01541 -0.01495 -0.01226 0.02095 0.03448 0.06193 0.08460 0.08913 0.09031 0.09131 0.09548 0.10047 0.12052 0.12569 0.13335 0.13605 0.13893 0.14162 0.14630 0.14931 0.15600 0.16249 0.16386 0.17034 0.17290 0.18810 0.20097 0.21131 0.21761 0.22038 0.22631 0.23089 0.23844 0.24643 0.24817 0.25120 0.25926 0.26283 0.26633 0.27355 0.27694 0.28133 0.28174 0.29235 0.29478 0.29548 0.29990 0.31179 0.31616 0.31717 0.31941 0.32507 0.33035 0.33495 0.33857 0.34187 0.35010 0.35160 0.35496 0.35629 0.35989 0.36306 0.36606 0.36980 0.37227 0.38240 0.38482 0.38928 0.39025 0.39330 0.39548 0.39749 0.40486 0.40696 0.41251 0.41680 0.41882 0.43074 0.43584 0.44173 0.45294 0.45622 0.46710 0.47193 0.47590 0.47977 0.48850 0.49158 0.50339 0.51143 0.52014 0.52749 0.53153 0.55921 0.57178 0.57430 0.59061 0.59585 0.59689 0.60681 0.60761 0.61046 0.61999 0.62168 0.62735 0.65907 0.67048 0.67556 0.67682 0.68732 0.68828 0.69216 0.69369 0.71179 0.72685 0.73936 0.76745 0.77561 0.77662 0.78091 0.78217 0.79200 0.80012 0.84115 0.85313 0.86185 0.86992 0.89223 0.90356 0.90932 0.91335 0.93031 0.93652 0.94772 0.94908 0.95488 0.96694 0.98226 0.99680 1.00902 1.01738 1.02371 1.03292 1.06221 1.07633 1.08269 1.09539 1.10752 1.13560 1.15751 1.16605 1.17150 1.18003 1.19119 1.21263 1.26112 1.27729 1.29893 1.32366 1.34176 1.37000 1.40935 1.42957 1.45057 1.46244 1.48056 1.67908 1.71324 1.73844 5.87385 5.87529 5.90560 5.90694 5.90887 5.91021 8.80587 8.80893 22.22809 22.27789 22.31115 22.48083 22.50743 22.51356 22.52348 22.55635 22.55693 22.57377 22.59589 22.61008 22.61068 22.66796 22.67860 22.68023 22.69580 22.75640 22.75777 22.76564 31.49934 31.51156 41.46586 41.54944 41.55749 217.70752 217.71066 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 Cl Cl O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.060572 -0.059695 -0.510066 -0.289399 -0.272771 -0.483361 -0.479249 0.066133 0.290542 -0.412750 0.258662 -0.336541 0.129712 0.123667 -0.393880 0.492760 0.509342 -0.328210 -0.442595 -0.327547 -0.443012 -0.198406 -0.182712 -0.198937 -0.183967 -0.120398 -0.120037 0.251303 0.286003 0.227131 0.388484 0.321536 0.314739 0.230255 0.314877 0.230939 0.254852 0.254195 0.255101 0.256336 0.387536 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O O O N N C C C C C C C C C C C C C C C C C C C C -0.060572 -0.059695 -0.122530 -0.289399 -0.272771 -0.094877 -0.157713 0.066133 0.290542 -0.161448 0.258662 -0.050538 0.129712 0.123667 -0.166749 0.492760 0.509342 -0.013471 -0.212341 -0.012670 -0.212073 0.056446 0.071483 0.056164 0.072370 -0.120398 -0.120037 0.00000 1.32509472e+00 2.11481526e+00 2.56616276e-01 5.08965074e+02 6.00420145e+00 3.12539128e+02 4.59537912e+00 -2.01120951e+00 9.63147483e+01 -3.0611 0.0011 0.0017 0.0019 2.0043 3.6812 13.5689 20.4697 25.5893 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 13.4937 20.4685 25.5838 32.2080 42.5357 68.4709 75.6605 76.7976 106.3856 126.7118 130.6442 155.0957 176.2087 183.4266 211.2011 232.7086 271.0466 300.6035 311.2264 336.7503 347.3716 348.3679 357.6489 359.9943 384.5513 395.9253 410.6086 412.0355 412.6176 431.0203 453.4890 502.9167 510.8416 537.0246 542.6658 602.3952 618.3182 626.6627 632.1195 637.7802 659.8344 664.7576 698.5588 705.3956 706.2573 738.9781 756.1018 795.4993 797.5260 809.3761 816.6130 830.3172 834.9696 837.4032 846.8425 847.7806 857.8259 921.9279 938.9343 941.3888 942.2518 982.9621 983.2364 986.1293 993.1342 993.4688 1064.9805 1072.4168 1073.1855 1091.3480 1112.1699 1116.7063 1124.6004 1161.3226 1183.5211 1185.2063 1214.1782 1228.8983 1258.4545 1260.7456 1279.1694 1295.0398 1296.9126 1307.2346 1366.5063 1369.6644 1396.6402 1401.1208 1401.5109 1404.9284 1474.8162 1480.1008 1482.7749 1516.5817 1540.4789 1576.5526 1580.1828 1596.1715 1601.0960 1605.4505 1607.6197 1618.1720 1637.2607 3119.1272 3121.1772 3121.5183 3127.2737 3165.4401 3166.4645 3169.0509 3172.5308 3173.5663 3198.0057 3199.0653 3382.4847 3538.8214 3598.3171 4.6995 6.2959 12.0267 9.6297 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