Gaussian 09 GINC-KIMIK2062 CBGUSER 000036638 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 251.02519999999987 0 1 AuxInfo=1/0/N:16,12,15,13,14,10,11,8,7,9,1,2,5,6,4,3/E:(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,14.2/rA:28ClClOONN2CC3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s4;s3;s7;s5s6s7;s1s8;s2s8;s3;s10;s11;s13s14;s12;s7;s12;s12;s13;s14;s15;s16;s16;s16;s5;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28121.inp" -scrdir="/scratch/" chk=000036638.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036638 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 5 5 6 7 7 7 8 8 10 11 12 12 12 13 13 14 14 15 16 16 16 10 11 7 12 6 28 9 26 27 9 8 9 17 10 11 13 14 16 18 19 15 20 15 21 22 23 24 25 1.7271 1.7269 1.4239 1.4203 1.3978 0.9722 1.3764 1.0145 1.0142 1.3016 1.4985 1.5359 1.0939 1.395 1.395 1.3948 1.3949 1.5138 1.0958 1.0941 1.3947 1.0871 1.395 1.0871 1.0861 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 9 9 26 4 3 3 3 8 8 9 7 7 10 5 5 6 1 1 8 2 2 8 3 3 3 16 16 18 10 10 15 11 11 15 13 13 14 12 12 12 23 23 24 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 12 28 26 27 27 9 8 9 17 9 17 17 10 11 11 6 7 7 8 13 13 8 14 14 16 18 19 18 19 19 15 20 20 15 21 21 14 22 22 23 24 25 24 25 25 111.4361 101.5659 121.7352 120.9934 117.2714 110.1607 110.7877 109.7198 106.7886 111.5413 114.2738 103.3696 119.9954 120.0141 119.9905 126.9925 115.7592 117.2305 121.5495 118.4492 120.0013 121.5287 118.4742 119.9971 109.0033 109.8623 112.03 109.3913 107.3226 109.1706 120.0098 120.9216 119.0686 120.0046 120.9251 119.0703 119.9967 120.0084 119.9949 111.0015 110.599 110.6065 108.8267 108.8039 106.8869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 7 28 26 26 27 27 4 4 3 3 9 9 17 17 3 3 8 8 17 17 7 7 11 11 7 7 10 10 1 1 8 8 2 2 8 8 3 3 3 18 18 18 19 19 19 10 10 20 20 11 11 21 21 3 3 3 3 3 3 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 12 12 12 6 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 8 9 17 16 18 19 9 6 7 6 7 5 7 10 11 10 11 10 11 5 6 5 6 5 6 1 13 1 13 2 14 2 14 15 20 15 20 15 21 15 21 23 24 25 23 24 25 23 24 25 14 22 14 22 13 22 13 22 -60.0027 176.4052 65.0152 -179.9975 -60.1444 61.3777 179.9159 179.1638 0.7535 -0.7536 -179.164 0.53 178.9199 116.8643 -63.1583 -120.5969 59.3805 -3.807 176.1704 -26.8156 154.6122 -149.9648 31.463 86.7985 -91.7737 -0.108 179.9767 179.9146 -0.0007 -0.0019 -179.9814 179.9755 -0.004 -179.9162 0.0568 0.0017 179.9747 -179.9724 0.0141 0.0077 179.9942 179.5443 -59.5539 58.6662 59.4002 -179.698 -61.4779 -58.9236 61.9783 -179.8017 0.0021 179.9949 -179.9714 0.0214 -0.0067 -179.9996 -179.9935 0.0137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 168 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 28 28 28 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= 8256 NPrTT= 40840 LenC2= 7516 LenP2D= 24167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.50D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00360 0.00526 0.00696 0.01052 0.01331 0.01412 0.01460 0.01648 0.01993 0.02121 0.02152 0.02156 0.02157 0.02157 0.02159 0.02160 0.02172 0.02971 0.03463 0.05523 0.05728 0.05745 0.05789 0.05818 0.06241 0.08853 0.11162 0.13600 0.14522 0.15913 0.15963 0.16000 0.16000 0.16004 0.16005 0.16143 0.16582 0.18648 0.19401 0.20504 0.22107 0.22180 0.23524 0.24791 0.24922 0.24995 0.25060 0.25988 0.27242 0.28153 0.30013 0.31250 0.32644 0.33816 0.34121 0.34238 0.34302 0.34337 0.34413 0.34485 0.35138 0.35160 0.35262 0.35629 0.41354 0.42344 0.42469 0.44365 0.45186 0.45253 0.46197 0.46509 0.46768 0.47296 0.49932 0.51693 0.52895 0.71377 RFO step: Lambda=-3.15830372D-07. 1 2 3 0.00222045 0.00000252 0.00000000 0.00000143 0.00000010 0.00000010 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 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 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 3.46965 3.43923 2.78704 2.79051 2.83117 1.86793 2.59244 1.92337 1.92305 2.50896 2.88675 2.89273 2.09612 2.67885 2.68430 2.65984 2.65866 2.88628 2.10014 2.09612 2.66534 2.06532 2.66763 2.06592 2.06824 2.08834 2.08541 2.08597 1.97805 1.77246 2.06399 2.05991 2.13751 1.86683 1.96636 1.86160 1.89047 1.97730 1.88475 1.88004 2.12834 2.14497 2.00962 2.20134 2.04469 2.03421 2.09894 2.02469 2.15955 2.10126 2.03277 2.14916 1.86935 1.90923 1.91123 1.94595 1.93815 1.88972 2.07158 2.09780 2.11381 2.08052 2.09204 2.11062 2.09587 2.09329 2.09403 1.92312 1.92780 1.93391 1.89320 1.89224 1.89254 -1.20191 2.90124 0.88184 -3.04405 -0.93253 1.13586 3.10321 -2.99423 0.23305 -0.06971 -3.12561 0.01551 3.07187 2.06695 -1.04867 -2.10088 1.06669 -0.02011 -3.13574 -0.37284 2.84610 -2.54618 0.67276 1.65354 -1.41070 0.01439 -3.13181 3.13190 -0.01431 -0.01437 3.12837 -3.13162 0.01112 -3.13732 0.00580 0.00871 -3.13136 3.14015 -0.00492 -0.00255 3.13557 -3.12274 -1.03130 1.06630 1.07235 -3.11939 -1.02180 -1.03668 1.05476 -3.13083 0.00093 -3.14051 3.14099 -0.00045 -0.00385 3.13759 3.14126 -0.00048 -0.00001 -0.00004 0.00002 0.00000 -0.00007 0.00005 0.00001 0.00001 -0.00001 0.00002 0.00015 -0.00017 0.00007 0.00006 0.00009 0.00004 0.00005 0.00001 0.00006 0.00005 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00003 0.00004 -0.00003 0.00000 0.00003 -0.00005 0.00007 -0.00010 0.00001 0.00003 -0.00003 0.00003 0.00004 -0.00004 -0.00001 0.00003 -0.00004 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00004 0.00001 0.00000 0.00003 0.00003 -0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00003 0.00003 0.00002 0.00003 0.00002 -0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00012 -0.00013 -0.00009 -0.00003 0.00004 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00006 0.00011 0.00004 0.00007 0.00002 0.00007 0.00007 0.00004 0.00003 0.00004 0.00005 0.00003 0.00005 0.00003 0.00002 0.00001 0.00005 0.00005 -0.00013 0.00013 0.00007 0.00010 -0.00011 0.00033 -0.00007 0.00003 0.00011 0.00009 -0.00011 -0.00004 -0.00002 -0.00012 0.00014 0.00008 -0.00015 0.00007 0.00002 0.00007 -0.00009 0.00004 0.00008 -0.00012 -0.00007 0.00009 -0.00007 0.00001 0.00002 0.00001 0.00001 0.00003 -0.00004 0.00005 0.00000 -0.00006 0.00001 0.00000 -0.00001 -0.00010 0.00005 0.00011 -0.00001 0.00002 -0.00007 -0.00060 -0.00069 -0.00071 0.00033 0.00036 0.00039 -0.00028 -0.00003 -0.00014 0.00024 0.00013 0.00036 0.00046 -0.00063 -0.00051 -0.00058 -0.00046 -0.00065 -0.00053 0.00031 0.00021 0.00031 0.00021 0.00043 0.00033 0.00014 0.00009 0.00003 -0.00002 -0.00024 -0.00001 -0.00013 0.00010 -0.00010 -0.00003 -0.00004 0.00002 0.00011 0.00011 -0.00012 -0.00011 0.00023 0.00018 0.00020 0.00016 0.00011 0.00013 0.00012 0.00007 0.00009 0.00003 0.00007 -0.00004 0.00000 0.00005 0.00001 0.00004 0.00000 -0.00011 -0.00024 0.00005 0.00009 -0.00020 0.00010 0.00000 0.00000 -0.00004 -0.00001 0.00052 -0.00054 0.00022 0.00010 0.00023 0.00007 0.00009 0.00003 0.00018 0.00017 -0.00007 0.00004 -0.00011 0.00005 0.00003 0.00009 0.00001 -0.00002 0.00024 0.00008 -0.00014 0.00007 0.00028 -0.00035 0.00012 -0.00041 0.00006 0.00015 -0.00001 0.00009 0.00015 -0.00016 0.00001 0.00011 -0.00007 -0.00005 0.00006 0.00002 -0.00009 -0.00002 0.00008 -0.00006 0.00001 -0.00003 0.00008 0.00014 0.00016 -0.00036 0.00006 -0.00019 0.00012 0.00000 -0.00012 0.00011 0.00007 -0.00003 -0.00004 -0.00012 -0.00013 -0.00009 0.00005 0.00007 0.00023 -0.00231 -0.00228 -0.00221 0.00029 0.00044 0.00004 0.00003 0.00029 0.00041 0.00134 0.00145 0.00034 0.00023 -0.00015 -0.00030 -0.00049 -0.00064 -0.00029 -0.00044 0.00094 0.00104 0.00099 0.00109 0.00085 0.00095 0.00027 0.00022 0.00040 0.00035 -0.00035 0.00011 -0.00049 -0.00003 -0.00044 -0.00032 -0.00039 -0.00027 0.00021 0.00008 -0.00023 -0.00036 0.00057 0.00048 0.00062 0.00053 0.00043 0.00057 0.00078 0.00068 0.00082 0.00010 0.00025 -0.00003 0.00013 0.00020 0.00004 0.00033 0.00017 -0.00023 -0.00038 -0.00004 0.00006 -0.00016 0.00012 -0.00003 0.00000 -0.00004 -0.00001 0.00046 -0.00043 0.00025 0.00016 0.00026 0.00013 0.00015 0.00007 0.00020 0.00021 -0.00002 0.00007 -0.00005 0.00008 0.00005 0.00009 0.00006 0.00003 0.00011 0.00021 -0.00007 0.00017 0.00016 -0.00002 0.00005 -0.00038 0.00017 0.00024 -0.00013 0.00005 0.00014 -0.00029 0.00015 0.00019 -0.00021 0.00002 0.00008 0.00009 -0.00017 0.00002 0.00016 -0.00018 -0.00006 0.00005 0.00002 0.00015 0.00018 -0.00034 0.00007 -0.00015 0.00008 0.00006 -0.00011 0.00006 0.00008 -0.00003 -0.00005 -0.00021 -0.00009 0.00003 0.00004 0.00008 0.00016 -0.00290 -0.00297 -0.00291 0.00062 0.00080 0.00043 -0.00025 0.00026 0.00027 0.00157 0.00158 0.00070 0.00068 -0.00078 -0.00081 -0.00107 -0.00110 -0.00094 -0.00097 0.00125 0.00124 0.00130 0.00130 0.00128 0.00128 0.00041 0.00031 0.00044 0.00033 -0.00059 0.00010 -0.00062 0.00007 -0.00053 -0.00034 -0.00043 -0.00024 0.00031 0.00019 -0.00035 -0.00048 0.00080 0.00066 0.00082 0.00068 0.00054 0.00070 0.00089 0.00075 0.00091 0.00013 0.00032 -0.00007 0.00013 0.00024 0.00005 0.00037 0.00018 3.46942 3.43885 2.78700 2.79056 2.83101 1.86805 2.59242 1.92337 1.92301 2.50895 2.88721 2.89230 2.09637 2.67901 2.68456 2.65997 2.65881 2.88635 2.10034 2.09632 2.66532 2.06539 2.66758 2.06600 2.06829 2.08843 2.08547 2.08600 1.97816 1.77267 2.06391 2.06008 2.13767 1.86681 1.96641 1.86122 1.89064 1.97754 1.88463 1.88009 2.12847 2.14468 2.00977 2.20153 2.04447 2.03423 2.09902 2.02478 2.15938 2.10128 2.03293 2.14898 1.86930 1.90928 1.91125 1.94611 1.93833 1.88938 2.07165 2.09764 2.11389 2.08058 2.09193 2.11068 2.09594 2.09326 2.09398 1.92291 1.92771 1.93394 1.89324 1.89232 1.89270 -1.20481 2.89827 0.87893 -3.04343 -0.93173 1.13629 3.10296 -2.99396 0.23332 -0.06813 -3.12403 0.01621 3.07255 2.06617 -1.04948 -2.10194 1.06559 -0.02106 -3.13671 -0.37160 2.84735 -2.54488 0.67406 1.65482 -1.40943 0.01480 -3.13151 3.13233 -0.01398 -0.01496 3.12846 -3.13224 0.01119 -3.13785 0.00546 0.00828 -3.13160 3.14046 -0.00474 -0.00289 3.13509 -3.12193 -1.03064 1.06712 1.07304 -3.11885 -1.02110 -1.03579 1.05551 -3.12992 0.00106 -3.14018 3.14092 -0.00032 -0.00360 3.13764 -3.14155 -0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000033 0.007480 0.002221 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.035475e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 4 4 5 5 5 6 7 7 7 8 8 10 11 12 12 12 13 13 14 14 15 16 16 16 10 11 7 12 6 28 9 26 27 9 8 9 17 10 11 13 14 16 18 19 15 20 15 21 22 23 24 25 1.8361 1.82 1.4748 1.4767 1.4982 0.9885 1.3719 1.0178 1.0176 1.3277 1.5276 1.5308 1.1092 1.4176 1.4205 1.4075 1.4069 1.5274 1.1113 1.1092 1.4104 1.0929 1.4116 1.0932 1.0945 1.1051 1.1036 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 6 9 9 26 4 3 3 3 8 8 9 7 7 10 5 5 6 1 1 8 2 2 8 3 3 3 16 16 18 10 10 15 11 11 15 13 13 14 12 12 12 23 23 24 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 12 28 26 27 27 9 8 9 17 9 17 17 10 11 11 6 7 7 8 13 13 8 14 14 16 18 19 18 19 19 15 20 20 15 21 21 14 22 22 23 24 25 24 25 25 113.3337 101.5544 118.2578 118.0241 122.4701 106.9614 112.6642 106.6618 108.3159 113.2911 107.9883 107.7186 121.9447 122.8975 115.1426 126.1273 117.1521 116.5517 120.2603 116.0063 123.7329 120.3934 116.4689 123.1377 107.1061 109.3906 109.5056 111.495 111.0478 108.2732 118.6926 120.1948 121.1125 119.2051 119.865 120.9296 120.0845 119.9366 119.9789 110.1867 110.4549 110.8049 108.4725 108.4171 108.4348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 12 7 7 7 28 26 26 27 27 4 4 3 3 9 9 17 17 3 3 8 8 17 17 7 7 11 11 7 7 10 10 1 1 8 8 2 2 8 8 3 3 3 18 18 18 19 19 19 10 10 20 20 11 11 21 3 3 3 3 3 3 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 7 7 7 12 12 12 6 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 8 9 17 16 18 19 9 6 7 6 7 5 7 10 11 10 11 10 11 5 6 5 6 5 6 1 13 1 13 2 14 2 14 15 20 15 20 15 21 15 21 23 24 25 23 24 25 23 24 25 14 22 14 22 13 22 13 -68.8644 166.2287 50.5257 -174.4113 -53.4302 65.0802 177.8009 -171.5565 13.3529 -3.9939 -179.0844 0.8886 176.0052 118.4277 -60.0843 -120.3713 61.1167 -1.1524 -179.6644 -21.3623 163.0697 -145.8855 38.5464 94.7407 -80.8273 0.8246 -179.4398 179.4444 -0.8199 -0.8232 179.2423 -179.4284 0.637 -179.755 0.3322 0.499 -179.4138 179.9173 -0.2821 -0.1458 179.6549 -178.9196 -59.089 61.0944 61.4412 -178.7281 -58.5448 -59.3975 60.4332 -179.3835 0.0533 -179.9378 179.9653 -0.0258 -0.2203 179.7708 -180.0188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.02519999999987 AuxInfo=1/0/N:16,12,15,13,14,10,11,8,7,9,1,2,5,6,4,3/E:(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,14.2/rA:28ClClOONN2CC3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s4;s3;s7;s5s6s7;s1s8;s2s8;s3;s10;s11;s13s14;s12;s7;s12;s12;s13;s14;s15;s16;s16;s16;s5;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.452817 0.000000 4.001094 3.075172 0.000000 5.615827 4.084506 4.601610 0.000000 5.257198 3.601928 2.683876 2.620314 0.000000 4.303085 3.339188 3.572306 1.397836 2.396864 0.000000 3.052836 3.052577 1.423889 3.653955 2.467992 2.425434 0.000000 2.729545 2.729027 2.405720 4.142637 3.698184 2.778791 1.498501 0.000000 4.147227 3.042820 2.421198 2.214141 1.376439 1.301646 1.535877 2.508890 0.000000 1.727117 4.019407 3.461535 5.021073 4.842061 3.632707 2.506353 1.395037 3.588106 0.000000 4.019790 1.726892 3.012956 4.317352 4.117384 3.152775 2.506544 1.394985 3.059566 2.416115 0.000000 3.809287 3.944463 1.420308 5.898116 4.069246 4.740406 2.350092 2.825435 3.702841 3.448299 3.514398 0.000000 2.687687 4.516278 4.633034 5.893749 6.040464 4.570312 3.788602 2.416103 4.745353 1.394819 2.789768 4.490494 0.000000 4.516418 2.687903 4.308266 5.307204 5.476864 4.199080 3.788768 2.416081 4.359569 2.789695 1.394906 4.541428 2.415845 0.000000 3.991290 3.991611 4.975469 6.017878 6.305836 4.806898 4.288410 2.789909 5.058144 2.415890 2.416143 4.952976 1.394672 1.394952 0.000000 5.271299 4.625106 2.389405 6.968106 4.825414 5.950426 3.677242 4.204900 4.805455 4.902140 4.603296 1.513842 5.821299 5.571975 6.115261 0.000000 2.515076 4.144313 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4.997352 2.466083 2.466150 0.000000 5.554163 5.484984 3.346088 7.945360 5.866836 6.855331 4.499744 4.845982 5.758721 5.306358 5.273481 2.162011 6.095522 6.066883 6.440568 1.093583 4.678342 2.487469 2.451987 6.715971 6.670268 7.259243 0.000000 5.907506 4.141620 2.652574 6.984159 4.914694 6.042522 3.985282 4.362701 4.944113 5.237237 4.422483 2.158076 6.028841 5.336399 6.072277 1.095041 4.531073 3.059257 2.466937 6.867917 5.764318 6.930110 1.779870 0.000000 5.764418 5.157953 2.645758 7.028386 4.643737 6.148554 3.980559 4.825207 4.903882 5.586524 5.316731 2.158133 6.642109 6.416870 7.007289 1.094992 4.143032 2.495717 3.038612 7.391534 7.030440 7.960086 1.779576 1.759187 0.000000 5.448325 3.902282 2.332942 3.634709 1.014458 3.297369 2.629576 3.993645 2.095862 5.133045 4.466034 3.622725 6.382740 5.859874 6.688463 4.140106 2.947933 3.943204 4.424945 7.293116 6.468903 7.755756 5.188924 4.275811 3.799670 0.000000 6.093888 4.134685 3.679154 2.347113 1.014238 2.687349 3.414624 4.538466 2.088304 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22.63530 22.64475 22.67241 22.69290 22.80250 31.47187 31.55713 41.48024 41.56820 217.82917 217.87265 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71666 -100.70446 -18.78213 -18.76970 -14.00688 -13.99933 -9.96764 -9.96541 -9.96436 -9.95649 -9.93856 -9.93066 -9.91981 -9.91758 -9.91632 -9.88217 -9.19783 -9.18546 -7.02311 -7.01105 -7.00974 -7.00912 -6.99742 -6.99644 -0.99539 -0.97238 -0.84917 -0.83999 -0.81925 -0.76392 -0.75412 -0.71864 -0.68908 -0.66963 -0.63230 -0.57106 -0.55719 -0.54496 -0.51746 -0.48955 -0.48124 -0.47139 -0.46171 -0.43488 -0.43340 -0.41644 -0.40130 -0.39817 -0.39649 -0.37823 -0.36818 -0.35343 -0.34729 -0.33998 -0.33706 -0.32759 -0.32444 -0.31391 -0.28824 -0.28459 -0.27360 -0.27186 -0.25672 -0.23338 -0.21952 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74381 1.22404 0.97459 1.00920 1.08884 0.92623 1.80349 1.80081 1.78464 0.22682 0.22744 0.22823 0.93760 0.89904 0.69928 0.93865 0.92208 0.56608 0.74382 1.22403 0.97475 1.00899 1.09264 0.92402 1.79266 1.80250 1.79350 0.22749 0.22719 0.22758 0.80204 0.92181 0.81155 0.71307 0.94382 0.73601 1.13227 0.85944 0.93662 0.90927 1.18351 0.99167 1.28280 0.37295 0.17075 0.41002 1.13237 0.85939 0.95334 0.92262 1.09255 0.98959 1.34839 0.37099 0.23008 0.54833 1.15902 0.83142 0.81604 0.73093 0.97055 0.99938 1.19371 0.19332 0.20816 0.54009 1.15998 0.82997 0.91090 0.76921 0.95833 0.89751 0.98603 0.19428 0.08135 0.31018 1.17429 0.81390 0.73939 0.59891 0.88886 0.79438 0.92870 0.07966 0.04502 0.18425 1.17426 0.81383 0.75299 0.29168 0.90712 0.82728 0.90012 -0.13837 0.14682 -0.43050 1.17434 0.81406 0.77125 0.26997 0.84453 0.89458 0.82543 0.04652 0.03884 0.19209 1.17432 0.81381 0.74210 0.71875 0.96184 0.84796 0.80006 0.14783 0.23170 -0.02617 1.17433 0.81376 0.74339 0.70286 0.87183 0.84897 0.88600 0.04673 0.21400 0.01927 1.17431 0.81422 0.74700 0.57415 0.86482 0.81179 0.95201 0.11718 0.01181 0.14761 1.17433 0.81405 0.75226 0.50096 0.91403 0.79646 0.92806 0.08846 0.18887 0.08371 1.17433 0.81404 0.75232 0.50854 0.89807 0.79644 0.94373 -0.01540 0.20702 0.17037 1.17438 0.81413 0.75611 0.52518 0.93268 0.78278 0.90978 0.11840 0.22279 -0.01515 1.17419 0.81431 0.72681 0.67325 0.92589 0.88944 0.91997 0.21301 0.15327 0.20666 0.51803 0.22065 0.52211 0.28147 0.52175 0.26829 0.51585 0.22845 0.51570 0.22872 0.51835 0.24174 0.51264 0.27764 0.51213 0.25467 0.51334 0.26498 0.48795 0.17728 0.48865 0.17489 0.49343 0.13459 -1.0801 0.9772 0.1841 1.4682 -93.9836 -98.4452 -109.3542 3.2911 -3.0901 -2.4291 6.6108 2.1491 -8.7599 3.2911 -3.0901 -2.4291 15.9237 -37.0797 12.9691 16.0230 -15.5809 9.2239 -2.4865 -7.6821 0.0904 2.7693 -1810.6234 -1457.7235 -1335.4869 90.8342 -80.9382 -89.6933 48.6890 -112.5664 14.9073 -614.6232 -573.5319 -508.5801 -4.1296 -49.6888 18.3397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.02519999999987 AuxInfo=1/0/N:16,12,15,13,14,10,11,8,7,9,1,2,5,6,4,3/E:(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,14.2/rA:28ClClOONN2CC3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s4;s3;s7;s5s6s7;s1s8;s2s8;s3;s10;s11;s13s14;s12;s7;s12;s12;s13;s14;s15;s16;s16;s16;s5;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.645835 0.000000 4.185970 3.197480 0.000000 5.741015 4.445265 4.656383 0.000000 5.388290 3.718047 2.632250 2.594079 0.000000 4.336817 3.640637 3.620124 1.498191 2.406755 0.000000 3.164432 3.183995 1.474836 3.720378 2.478294 2.433711 0.000000 2.829114 2.818842 2.498995 4.316726 3.730560 2.866369 1.527603 0.000000 4.247567 3.223426 2.411019 2.273298 1.371862 1.327683 1.530767 2.554612 0.000000 1.836060 4.099334 3.599615 5.206647 4.922867 3.712306 2.575783 1.417585 3.666790 0.000000 4.114346 1.819961 3.142878 4.639228 4.217595 3.383045 2.590063 1.420469 3.196064 2.395487 0.000000 4.063781 4.201161 1.476672 6.027304 4.037033 4.870535 2.465956 3.075870 3.754298 3.740684 3.807086 0.000000 2.760167 4.623711 4.804265 6.168941 6.155208 4.726569 3.889714 2.491331 4.871735 1.407525 2.805161 4.835852 0.000000 4.628437 2.752113 4.460289 5.687131 5.592704 4.465298 3.894970 2.486369 4.517793 2.793863 1.406901 4.883089 2.445038 0.000000 4.085055 4.078903 5.147245 6.371611 6.429007 5.036224 4.399991 2.872520 5.211292 2.424194 2.431103 5.317838 1.410437 1.411650 0.000000 5.558851 4.884740 2.416647 7.004940 4.688967 6.032148 3.768338 4.460926 4.793537 5.224653 4.931926 1.527353 6.234047 5.980600 6.561072 0.000000 2.500629 4.281347 2.105635 4.120229 3.006943 2.861372 1.109218 2.147207 2.146423 2.624467 3.468493 2.632844 4.031701 4.633464 4.851764 4.011535 0.000000 3.567226 5.067046 2.122583 6.199934 4.321796 5.025809 2.673046 3.411769 3.983200 3.770326 4.441457 1.111347 4.954444 5.488152 5.700768 2.193589 2.354704 0.000000 3.844641 4.023470 2.122438 6.421310 4.720720 5.132092 2.764894 2.775719 4.190468 3.242511 3.337473 1.109217 4.103747 4.174374 4.501475 2.186339 3.027933 1.799581 0.000000 2.850943 5.716628 5.689058 6.972523 7.057886 5.543173 4.749004 3.470035 5.755697 2.173236 3.897909 5.566773 1.092918 3.442507 2.185598 6.975605 4.691037 5.525018 4.821283 0.000000 5.721672 2.845205 5.168449 6.202696 6.170712 5.145441 4.759173 3.465501 5.218891 3.886950 2.169408 5.641709 3.441418 1.093236 2.185029 6.570265 5.596723 6.362495 4.929509 4.356698 0.000000 4.934240 4.927704 6.209747 7.298640 7.490345 6.017785 5.494454 3.966977 6.272652 3.419874 3.425119 6.309971 2.174374 2.175920 1.094465 7.499488 5.924262 6.694358 5.423716 2.521386 2.520462 0.000000 5.887357 5.775829 3.388930 8.017062 5.747583 6.971958 4.615134 5.151523 5.773780 5.696678 5.649407 2.172317 6.597440 6.550624 6.980009 1.105101 4.715239 2.546192 2.525239 7.223610 7.148872 7.845918 0.000000 6.178156 4.399316 2.659288 7.087334 4.797701 6.179841 4.076779 4.606475 4.961256 5.529327 4.754663 2.174559 6.419939 5.746534 6.508250 1.103553 4.577408 3.108000 2.535137 7.254944 6.169145 7.401608 1.792176 0.000000 6.017455 5.388340 2.681238 6.919212 4.439773 6.119820 4.036621 5.029878 4.816530 5.863712 5.598586 2.179209 7.000082 6.770437 7.394568 1.103847 4.182250 2.536473 3.105622 7.743915 7.373415 8.381333 1.791791 1.790734 0.000000 5.620210 3.779580 2.173546 3.604882 1.017805 3.287380 2.607110 3.936411 2.059138 5.166200 4.399279 3.481972 6.417581 5.801899 6.677674 3.869299 3.146692 3.861504 4.285222 7.333820 6.357580 7.746858 4.945272 3.956450 3.528146 0.000000 6.187909 4.241697 3.636671 2.212094 1.017636 2.639402 3.406499 4.546113 2.056561 5.721630 4.912023 5.048471 6.901753 6.230904 7.112517 5.626004 3.894022 5.320739 5.725145 7.802452 6.724841 8.142876 6.697351 5.673587 5.300323 1.784271 0.000000 5.984362 4.934890 5.451346 0.988468 3.564941 1.953175 4.372844 4.717317 3.057688 5.436289 4.970753 6.775446 6.243010 5.833216 6.413958 7.841967 4.720184 6.919692 7.069209 6.976110 6.315186 7.254751 8.828506 7.921304 7.818930 4.572510 3.189092 0.000000 0.4212759 0.3450861 0.3250999 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 40840 LenC2= 7441 LenP2D= 23779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.16D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1566.94893977897 -1567.01320791726 -0.064268138293 -1567.22554585900 -0.212337941740 -1567.22530525323 0.000240605768 -1567.25177516205 -0.026469908815 -1567.25284541090 -0.001070248858 -1567.25294965675 -0.000104245845 -1567.25298128849 -0.000031631738 -1567.25298374664 -0.000002458153 -1567.25318201115 -0.000198264514 -1567.25318245621 -0.000000445054 -1567.25318232472 0.000000131492 -1567.25318255079 -0.000000226075 -1567.25318255611 -0.000000005316 -1567.25318255696 -0.000000000857 -1567.25318255697 -0.000000000002 -1567.25318255704 -0.000000000077 -1567.25318256 17 1.562804233235e+03 -6.524573191575e+03 1.981694297268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.24963706e-01 3.84461313e-01 7.24187375e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002883509 0.011704747 -0.042484052 0.026511980 0.001077391 0.029580966 0.026360065 0.004274604 0.020476566 0.039566675 -0.021104580 0.005367017 0.009586908 -0.000534478 -0.002694531 -0.040593830 0.013183709 -0.007665897 0.017546715 -0.024386276 -0.007648594 0.016556422 0.001340355 -0.016416070 0.004127198 0.030206421 0.007513108 -0.012435708 -0.012374966 0.033311905 -0.028411283 -0.004252527 -0.011718628 -0.009115882 0.026978068 0.001264862 -0.014297552 -0.001708276 -0.008565347 -0.004113075 -0.004057012 0.013027055 -0.004169432 -0.001434536 0.000906424 0.008319357 0.001160061 0.003692839 -0.010880847 0.000504172 -0.011700758 -0.003629927 0.000477991 -0.011401266 -0.009131454 -0.006551110 -0.000162655 -0.002481769 0.000493598 -0.005072791 0.001880210 -0.001014504 0.005392632 -0.005034757 -0.001920782 0.001476285 -0.004591292 0.004731445 -0.001386752 -0.001251835 -0.001149955 0.006160757 0.005387039 0.003465303 -0.002666409 -0.007196356 0.003088721 0.002519284 -0.001571389 -0.006571044 -0.000706969 0.000180310 -0.015626540 -0.000398981 0.042484052 0.013831210 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1567.27995318205 -1567.27997139083 -0.000018208777 -1567.27996938761 0.000002003218 -1567.27997200749 -0.000002619886 -1567.27997208119 -0.000000073694 -1567.27997209872 -0.000000017532 -1567.27997210139 -0.000000002667 -1567.27997210160 -0.000000000216 -1567.27997210159 0.000000000015 -1567.27997210 9 1.561602011343e+03 -6.440680784528e+03 1.940491087269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.714526 -100.705059 -18.776694 -18.775521 -14.011202 -14.000888 -9.983032 -9.980235 -9.977060 -9.962611 -9.950529 -9.948292 -9.933247 -9.930975 -9.929459 -9.892809 -9.193520 -9.184071 -7.019185 -7.010046 -7.005570 -7.005304 -6.996157 -6.995454 -0.952406 -0.944381 -0.842010 -0.831274 -0.795188 -0.756976 -0.750842 -0.716626 -0.689326 -0.674729 -0.634134 -0.572119 -0.556620 -0.547676 -0.515620 -0.482142 -0.475542 -0.466070 -0.457086 -0.430127 -0.426266 -0.414403 -0.398303 -0.396557 -0.393558 -0.368390 -0.360242 -0.353612 -0.343858 -0.339842 -0.332874 -0.331124 -0.317305 -0.315383 -0.290615 -0.283522 -0.277147 -0.270265 -0.252114 -0.240575 -0.227318 -0.220350 -0.218803 -0.166735 -0.067275 -0.058143 -0.044608 -0.000546 0.004823 0.018433 0.056866 0.079815 0.085586 0.090420 0.100821 0.112446 0.115307 0.121670 0.130505 0.135396 0.139502 0.146109 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31.553252 41.457407 41.545677 217.735668 217.790046 137.016836 137.016812 29.117519 29.119326 22.048128 22.046217 15.955510 15.955192 15.957785 15.954938 15.959775 15.954156 15.955749 15.954535 15.954431 15.956581 21.398196 21.398168 20.479352 20.478805 20.497497 20.497381 20.497451 20.497877 2.371735 2.480733 2.066703 1.851046 2.551341 2.301480 2.192471 1.907061 1.656002 2.126372 1.741324 1.564854 1.719936 1.618322 1.632073 1.463281 1.375824 1.514321 1.440215 1.442495 1.577374 1.610321 1.288481 1.719180 1.644496 1.347737 1.891853 1.492244 1.366077 1.647843 1.527212 1.514364 1.259238 1.757780 2.098908 1.852193 2.277305 2.375228 1.990923 1.689509 1.776912 2.233991 2.123029 2.053003 1.603903 1.579199 2.718888 2.309357 2.516218 2.507676 1.991221 1.852738 1.804518 1.216019 1.274832 1.390830 1.511144 1.342736 1.364248 1.356453 1.513144 1.394967 1.231409 1.421896 1.145468 1.449045 1.200176 1.468199 1.567410 1.831129 1.335040 1.530100 1.511013 1.383398 1.374533 1.472087 1.432731 1.528652 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9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O N N C C C C C C C C C C H H H H H H H H H H H H -0.000891 0.032547 -0.249294 -0.447667 -0.642629 -0.097746 -0.247366 0.754773 0.128386 -0.412235 -0.321134 -0.214894 -0.241195 -0.249452 -0.221091 -0.696814 0.261323 0.196413 0.209959 0.255698 0.255577 0.239906 0.209721 0.233206 0.221684 0.334777 0.336455 0.371983 0.00000 -14.00089 -9.98303 -9.98024 -9.97706 -9.96261 -9.95053 -9.94829 -9.93325 -9.93098 -9.92946 -9.89281 -9.19352 -9.18407 -7.01918 -7.01005 -7.00557 -7.00530 -6.99616 -6.99545 -0.95241 -0.94438 -0.84201 -0.83127 -0.79519 -0.75698 -0.75084 -0.71663 -0.68933 -0.67473 -0.63413 -0.57212 -0.55662 -0.54768 -0.51562 -0.48214 -0.47554 -0.46607 -0.45709 -0.43013 -0.42627 -0.41440 -0.39830 -0.39656 -0.39356 -0.36839 -0.36024 -0.35361 -0.34386 -0.33984 -0.33287 -0.33112 -0.31730 -0.31538 -0.29061 -0.28352 -0.27715 -0.27026 -0.25211 -0.24057 -0.22732 -0.22035 -0.21880 -0.16673 -0.06727 -0.05814 -0.04461 -0.00055 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31.55325 41.45741 41.54568 217.73567 217.79005 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 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22401 0.97485 1.00980 1.08874 0.93510 1.80311 1.80093 1.78336 0.22721 0.22782 0.22892 0.92837 0.89600 0.67532 0.95908 0.94688 0.60668 0.74384 1.22400 0.97492 1.00960 1.09274 0.92869 1.79286 1.80259 1.79187 0.22791 0.22751 0.22809 0.79898 0.91915 0.78576 0.76140 0.96363 0.74957 1.13239 0.85935 0.94203 0.93022 1.19830 0.95549 1.25373 0.41244 0.19080 0.42273 1.13249 0.85934 0.95823 0.93538 1.03474 1.00109 1.34601 0.38212 0.26940 0.56389 1.15905 0.83137 0.81941 0.73680 0.97610 1.01542 1.16553 0.19813 0.22721 0.50524 1.16023 0.82977 0.92387 0.82184 0.85954 0.90537 0.99148 0.18467 0.12351 0.32373 1.17438 0.81391 0.73797 0.62890 0.87435 0.77780 0.91964 0.06899 0.04111 0.17373 1.17434 0.81390 0.75475 0.33126 0.89744 0.81792 0.88235 -0.13414 0.13721 -0.41724 1.17439 0.81407 0.77550 0.28464 0.84998 0.88466 0.81394 0.03151 0.01609 0.19389 1.17451 0.81380 0.74289 0.76260 0.94370 0.83304 0.74978 0.10501 0.23476 -0.01301 1.17449 0.81376 0.74309 0.75156 0.84597 0.83685 0.84894 0.05306 0.21326 -0.00202 1.17443 0.81422 0.74774 0.59902 0.87488 0.76539 0.93736 0.12900 0.01385 0.15088 1.17436 0.81409 0.75374 0.51454 0.90450 0.79272 0.92486 0.08484 0.19020 0.08451 1.17437 0.81408 0.75370 0.51803 0.88498 0.79326 0.94297 -0.00870 0.20613 0.16243 1.17442 0.81415 0.75681 0.54047 0.92493 0.77843 0.90052 0.12548 0.22349 -0.01680 1.17422 0.81435 0.72636 0.68278 0.91642 0.88312 0.91806 0.20529 0.15361 0.20734 0.50900 0.24078 0.51476 0.28665 0.51516 0.27644 0.51093 0.22693 0.51090 0.22910 0.51376 0.24544 0.50768 0.28239 0.50814 0.25732 0.50915 0.26735 0.48266 0.17416 0.48349 0.17036 0.48631 0.14644 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 Cl Cl O O N N C C C C C C C C C C H H H H H H H H H H H H -0.060020 -0.023129 -0.297477 -0.482696 -0.634269 -0.124002 -0.210771 0.742224 0.161328 -0.347093 -0.278955 -0.206777 -0.238376 -0.241240 -0.221900 -0.681560 0.250217 0.198599 0.208403 0.262135 0.260002 0.240806 0.209928 0.234538 0.223508 0.343178 0.346146 0.367252 0.00000 -6.95934324e-01 6.05463617e-01 2.71056157e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7689 1.5389 0.6890 2.4438 -94.3404 -97.6462 -110.6340 4.6704 -1.9368 -2.0712 6.5331 3.2273 -9.7605 4.6704 -1.9368 -2.0712 10.8259 -15.9286 11.0336 23.5607 -20.1689 15.8497 1.8240 -5.0062 -2.6820 6.4078 -2011.7568 -1518.9035 -1440.0157 40.5282 -54.4387 -155.5675 55.5908 -109.9842 6.7739 -633.9816 -614.8687 -534.1994 1.0939 -56.4197 1.2161 0 -1567.2799721 9.652E-9 4.941E-5 4.8572136,2.3994449,-7.2566585,3.4723217,-1.4399269,-1.5399108 C01 [X(C10H12Cl2N2O2)] -0.6959343 0.6054636 0.2710562 @ -0.000005632 -0.000010750 0.000006356 -0.000013172 -0.000020875 -0.000036073 0.000045708 -0.000009409 0.000036637 -0.000071887 0.000088222 0.000012289 0.000039962 0.000014763 0.000042145 0.000035090 -0.000052453 -0.000021097 0.000210589 -0.000090790 0.000023390 -0.000093547 -0.000027062 -0.000046393 -0.000074083 0.000145881 0.000021023 -0.000005004 -0.000001049 -0.000074070 0.000058547 0.000022362 0.000135378 0.000070616 0.000039553 0.000045597 -0.000049081 -0.000024873 0.000073260 -0.000088251 -0.000020938 -0.000027270 0.000050837 0.000013604 -0.000010774 0.000070353 0.000000328 0.000038720 -0.000027527 0.000019872 -0.000062491 -0.000028846 -0.000007392 -0.000062573 -0.000059463 -0.000018571 -0.000018690 -0.000000870 0.000013534 -0.000021861 0.000021526 -0.000009661 0.000017235 -0.000011469 -0.000007421 0.000004571 -0.000023465 0.000002796 -0.000008676 -0.000010911 -0.000012436 0.000006814 -0.000003520 0.000001026 -0.000017340 -0.000030941 0.000006855 -0.000001139 -0.000010923 -0.000003091 -0.000047017 0.000005364 -0.000052026 -0.000007955 251.02519999999987 AuxInfo=1/0/N:16,12,15,13,14,10,11,8,7,9,1,2,5,6,4,3/E:(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,14.2/rA:28ClClOONN2CC3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s4;s3;s7;s5s6s7;s1s8;s2s8;s3;s10;s11;s13s14;s12;s7;s12;s12;s13;s14;s15;s16;s16;s16;s5;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000036638 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H12Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.02519999999987 0 1 AuxInfo=1/0/N:16,12,15,13,14,10,11,8,7,9,1,2,5,6,4,3/E:(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,14.2/rA:28ClClOONN2CC3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s4;s3;s7;s5s6s7;s1s8;s2s8;s3;s10;s11;s13s14;s12;s7;s12;s12;s13;s14;s15;s16;s16;s16;s5;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9969.inp" -scrdir="/scratch/" chk=000036638-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 000036638 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000238 0.000069 0.132321 0.028799 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.943176e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1371.3077090020 200 456 200 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 251.02519999999987 AuxInfo=1/0/N:16,12,15,13,14,10,11,8,7,9,1,2,5,6,4,3/E:(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,14.2/rA:28ClClOONN2CC3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s4;s3;s7;s5s6s7;s1s8;s2s8;s3;s10;s11;s13s14;s12;s7;s12;s12;s13;s14;s15;s16;s16;s16;s5;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.645835 0.000000 4.185971 3.197481 0.000000 5.741015 4.445265 4.656383 0.000000 5.388290 3.718047 2.632251 2.594078 0.000000 4.336817 3.640638 3.620125 1.498190 2.406755 0.000000 3.164432 3.183995 1.474837 3.720378 2.478294 2.433712 0.000000 2.829114 2.818842 2.498995 4.316726 3.730560 2.866370 1.527602 0.000000 4.247568 3.223426 2.411020 2.273297 1.371862 1.327683 1.530768 2.554612 0.000000 1.836060 4.099334 3.599616 5.206647 4.922867 3.712307 2.575783 1.417585 3.666790 0.000000 4.114345 1.819961 3.142879 4.639228 4.217594 3.383046 2.590063 1.420469 3.196064 2.395486 0.000000 4.063781 4.201162 1.476672 6.027304 4.037033 4.870536 2.465955 3.075869 3.754299 3.740684 3.807086 0.000000 2.760168 4.623711 4.804266 6.168941 6.155208 4.726569 3.889715 2.491331 4.871736 1.407526 2.805161 4.835853 0.000000 4.628437 2.752112 4.460289 5.687131 5.592704 4.465298 3.894970 2.486368 4.517794 2.793862 1.406901 4.883088 2.445038 0.000000 4.085055 4.078902 5.147245 6.371611 6.429007 5.036224 4.399991 2.872520 5.211292 2.424193 2.431103 5.317838 1.410436 1.411650 0.000000 5.558851 4.884741 2.416647 7.004940 4.688967 6.032149 3.768338 4.460926 4.793538 5.224653 4.931927 1.527353 6.234048 5.980600 6.561072 0.000000 2.500629 4.281347 2.105635 4.120229 3.006942 2.861372 1.109218 2.147207 2.146423 2.624468 3.468493 2.632843 4.031701 4.633463 4.851764 4.011535 0.000000 3.567227 5.067046 2.122582 6.199934 4.321796 5.025810 2.673046 3.411768 3.983200 3.770326 4.441457 1.111347 4.954444 5.488152 5.700768 2.193589 2.354703 0.000000 3.844642 4.023470 2.122437 6.421309 4.720720 5.132092 2.764894 2.775718 4.190468 3.242511 3.337473 1.109216 4.103748 4.174374 4.501476 2.186339 3.027933 1.799581 0.000000 2.850943 5.716628 5.689059 6.972523 7.057886 5.543174 4.749004 3.470035 5.755698 2.173236 3.897909 5.566772 1.092918 3.442507 2.185598 6.975606 4.691037 5.525018 4.821283 0.000000 5.721672 2.845204 5.168449 6.202696 6.170711 5.145441 4.759172 3.465501 5.218891 3.886949 2.169407 5.641708 3.441417 1.093236 2.185029 6.570265 5.596723 6.362495 4.929508 4.356698 0.000000 4.934240 4.927703 6.209747 7.298640 7.490344 6.017786 5.494454 3.966977 6.272652 3.419874 3.425119 6.309970 2.174374 2.175920 1.094466 7.499488 5.924262 6.694357 5.423716 2.521386 2.520462 0.000000 5.887357 5.775829 3.388929 8.017062 5.747583 6.971959 4.615134 5.151523 5.773781 5.696678 5.649407 2.172317 6.597440 6.550624 6.980009 1.105101 4.715238 2.546192 2.525239 7.223610 7.148871 7.845917 0.000000 6.178156 4.399316 2.659287 7.087333 4.797701 6.179841 4.076778 4.606475 4.961257 5.529326 4.754663 2.174559 6.419939 5.746534 6.508250 1.103553 4.577407 3.107999 2.535136 7.254944 6.169144 7.401608 1.792177 0.000000 6.017455 5.388340 2.681238 6.919212 4.439774 6.119820 4.036621 5.029877 4.816531 5.863711 5.598586 2.179208 7.000082 6.770436 7.394567 1.103846 4.182250 2.536473 3.105622 7.743914 7.373414 8.381332 1.791791 1.790734 0.000000 5.620210 3.779581 2.173546 3.604882 1.017806 3.287381 2.607110 3.936411 2.059138 5.166201 4.399279 3.481972 6.417581 5.801899 6.677674 3.869299 3.146692 3.861504 4.285221 7.333820 6.357580 7.746858 4.945272 3.956450 3.528146 0.000000 6.187909 4.241698 3.636672 2.212094 1.017636 2.639402 3.406499 4.546113 2.056561 5.721631 4.912023 5.048471 6.901754 6.230904 7.112517 5.626004 3.894021 5.320739 5.725145 7.802452 6.724841 8.142876 6.697352 5.673587 5.300323 1.784271 0.000000 5.984362 4.934890 5.451346 0.988469 3.564941 1.953175 4.372845 4.717318 3.057688 5.436290 4.970753 6.775447 6.243011 5.833216 6.413958 7.841967 4.720184 6.919692 7.069209 6.976111 6.315185 7.254751 8.828506 7.921303 7.818930 4.572511 3.189092 0.000000 C10H12Cl2N2O2 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 0 251.02519999999987 AuxInfo=1/0/N:16,12,15,13,14,10,11,8,7,9,1,2,5,6,4,3/E:(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,14.2/rA:28ClClOONN2CC3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s4;s3;s7;s5s6s7;s1s8;s2s8;s3;s10;s11;s13s14;s12;s7;s12;s12;s13;s14;s15;s16;s16;s16;s5;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4212758 0.3450861 0.3250999 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= 8256 NPrTT= 40840 LenC2= 7441 LenP2D= 23779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.16D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1567.01025871655 -1567.04853775580 -0.038279039250 -1567.23855026538 -0.190012509584 -1567.22846516064 0.010085104740 -1567.27541724071 -0.046952080064 -1567.27946630014 -0.004049059433 -1567.27972948971 -0.000263189570 -1567.27980334597 -0.000073856258 -1567.27980719608 -0.000003850105 -1567.28001733822 -0.000210142142 -1567.28001770465 -0.000000366435 -1567.28001762326 0.000000081393 -1567.28001788503 -0.000000261775 -1567.28001789536 -0.000000010324 -1567.28001789668 -0.000000001326 -1567.28001789678 -0.000000000096 -1567.28001789673 0.000000000049 -1567.28001789672 0.000000000012 -1567.28001790 18 1.561601876586e+03 -6.440680548863e+03 1.940490945378e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083702. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.03D-14 1.15D-09 XBig12= 2.96D+02 7.17D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.03D-14 1.15D-09 XBig12= 8.34D+01 1.76D+00. 84 vectors produced by pass 2 Test12= 1.03D-14 1.15D-09 XBig12= 6.01D-01 6.95D-02. 84 vectors produced by pass 3 Test12= 1.03D-14 1.15D-09 XBig12= 4.27D-04 2.19D-03. 67 vectors produced by pass 4 Test12= 1.03D-14 1.15D-09 XBig12= 8.12D-08 2.22D-05. 7 vectors produced by pass 5 Test12= 1.03D-14 1.15D-09 XBig12= 6.24D-12 1.94D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.15D-09 XBig12= 1.38D-15 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 413 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.418 6.771 135.445 6.813 -11.455 137.315 316.788 20.944 226.150 32.148 -37.782 258.587 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1602.700S Thu May 4 23:03:54 2017 -100.71451 -100.70507 -18.77672 -18.77552 -14.01120 -14.00089 -9.98303 -9.98025 -9.97706 -9.96260 -9.95054 -9.94830 -9.93325 -9.93098 -9.92946 -9.89281 -9.19351 -9.18408 -7.01918 -7.01005 -7.00556 -7.00529 -6.99617 -6.99546 -0.95241 -0.94439 -0.84201 -0.83127 -0.79519 -0.75698 -0.75084 -0.71663 -0.68933 -0.67473 -0.63413 -0.57212 -0.55662 -0.54768 -0.51562 -0.48214 -0.47554 -0.46607 -0.45709 -0.43013 -0.42627 -0.41440 -0.39830 -0.39656 -0.39356 -0.36839 -0.36024 -0.35361 -0.34386 -0.33984 -0.33287 -0.33112 -0.31731 -0.31538 -0.29062 -0.28352 -0.27715 -0.27028 -0.25211 -0.24058 -0.22732 -0.22036 -0.21880 -0.16673 -0.06728 -0.05814 -0.04461 -0.00054 0.00482 0.01843 0.05686 0.07981 0.08558 0.09041 0.10082 0.11244 0.11531 0.12167 0.13049 0.13539 0.13951 0.14609 0.16656 0.17220 0.17895 0.18961 0.19082 0.20089 0.21104 0.22416 0.23403 0.23865 0.25707 0.26425 0.27231 0.27813 0.28172 0.29273 0.31480 0.32273 0.33233 0.33717 0.34372 0.34825 0.35211 0.36582 0.37195 0.37735 0.38075 0.39877 0.41508 0.42121 0.42940 0.43730 0.44616 0.46166 0.47569 0.49110 0.50027 0.50346 0.52303 0.53805 0.54387 0.54529 0.56692 0.59033 0.59681 0.60703 0.61990 0.65248 0.66288 0.68397 0.69786 0.70290 0.73894 0.74484 0.75529 0.76048 0.77240 0.81462 0.82958 0.86530 0.87647 0.88023 0.89169 0.89967 0.90802 0.92988 0.93934 0.96127 0.99867 1.00718 1.04427 1.04746 1.05077 1.07343 1.08198 1.09939 1.11613 1.13123 1.15951 1.17164 1.18978 1.20775 1.24951 1.28665 1.37201 1.39109 1.43424 1.51373 1.60222 1.79300 5.87480 5.89753 5.90120 5.91497 5.92582 5.95717 8.83220 8.87822 22.26138 22.48982 22.52184 22.54128 22.55906 22.61840 22.63206 22.65238 22.67046 22.76747 31.46859 31.55326 41.45741 41.54565 217.73567 217.79004 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 Cl Cl O O N N C C C C C C C C C C H H H H H H H H H H H H -0.060015 -0.023154 -0.297336 -0.482701 -0.634340 -0.124047 -0.211136 0.742243 0.161604 -0.347117 -0.278929 -0.206826 -0.238297 -0.241278 -0.221880 -0.681603 0.250262 0.198630 0.208420 0.262101 0.260007 0.240791 0.209939 0.234549 0.223515 0.343215 0.346134 0.367250 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 Cl Cl O O N N C C C C C C C C C C -0.060015 -0.023154 -0.297336 -0.115450 0.055008 -0.124047 0.039126 0.742243 0.161604 -0.347117 -0.278929 0.200224 0.023804 0.018729 0.018910 -0.013600 0.00000 -5.67197438e-01 5.68797483e-01 5.28448326e-01 1.70417881e+02 6.77065316e+00 1.35444615e+02 6.81271845e+00 -1.14552996e+01 1.37315105e+02 -8.8481 -2.7812 0.0014 0.0021 0.0025 5.2518 31.0479 48.5244 52.0331 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.9976 48.4396 52.0323 54.6766 67.5207 90.3647 99.1238 175.6617 192.5610 202.0401 221.5108 241.8914 252.4725 277.0166 308.3745 323.0885 336.6505 343.6546 369.4133 392.4033 440.1583 491.9435 521.6472 525.6623 559.6084 571.2885 617.7851 637.6258 693.0573 727.7249 740.6250 779.4994 811.0008 828.3128 839.2632 877.3945 894.9188 947.5223 969.7326 992.4886 1044.6522 1054.5310 1067.9460 1071.3818 1117.4974 1137.7805 1151.9291 1185.1420 1206.4141 1252.8065 1271.0841 1288.8733 1312.8803 1370.2363 1380.4418 1394.9515 1405.4526 1418.5235 1427.1937 1460.9746 1478.6386 1490.9351 1554.0801 1563.0921 1592.1796 1639.4452 2946.7591 2978.9609 2994.2876 3003.7857 3092.2784 3100.8956 3151.6699 3173.4980 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