Gaussian 09 GINC-KIMIK2019 CBGUSER 000090361 EM64L-G09RevD.01 16-Jun-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 291.0872999999998 0 1 AuxInfo=1/0/N:17,11,13,19,15,12,18,16,20,7,5,9,6,8,14,4,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:28ClClO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s7;s4;s3s6s8;s5;s6;s9;s1s9;s7;s8;s11s13;s12s14;s15;s2s16s19;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13919.inp" -scrdir="/scratch/" chk=000090361.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090361 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 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 34.9688527 34.9688527 15.9949146 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 3 3 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 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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 14 20 10 5 6 9 7 11 10 12 8 15 10 16 13 14 17 21 18 22 17 23 18 19 24 20 25 26 27 20 28 1.7371 1.7201 1.2249 1.4198 1.4081 1.4209 1.4856 1.4086 1.4792 1.4009 1.409 1.4088 1.4809 1.4039 1.3979 1.4037 1.3944 1.086 1.3895 1.0866 1.388 1.0862 1.392 1.3995 1.0862 1.3901 1.0877 1.0864 1.0872 1.3884 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 7 4 4 10 5 5 8 7 7 10 4 4 13 3 3 6 5 5 17 6 6 18 9 9 17 1 1 9 7 7 19 8 8 20 11 11 13 12 12 14 15 15 20 2 2 16 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 9 9 7 11 11 10 12 12 8 15 15 10 16 16 13 14 14 6 8 8 17 21 21 18 22 22 17 23 23 9 18 18 19 24 24 20 25 25 13 26 26 14 27 27 20 28 28 16 19 19 122.0117 120.2326 117.7557 119.4786 117.8704 122.651 119.5846 121.5372 118.8782 120.1284 123.2531 116.6186 119.868 121.7236 118.4084 119.796 120.1397 120.0643 120.4378 120.6334 118.9288 121.6466 121.7152 116.6382 119.8764 121.4005 118.723 120.3109 122.716 116.9731 123.4541 115.7732 120.7727 121.8014 121.6439 116.5548 120.0467 120.5647 119.3886 120.1435 119.8478 120.0088 119.9183 118.8924 121.1892 120.2288 118.9821 120.7891 120.2404 120.1786 119.581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 9 5 5 9 9 5 5 6 6 4 4 11 11 4 4 7 7 4 4 12 12 4 4 10 10 5 5 15 15 5 5 8 8 7 7 16 16 7 7 10 10 4 4 14 14 4 4 13 13 5 5 21 21 6 6 22 22 9 9 23 23 1 1 9 9 7 7 24 24 8 8 25 25 15 15 28 28 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 15 15 15 15 10 10 10 10 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 11 7 11 10 12 10 12 13 14 13 14 8 15 8 15 17 21 17 21 3 8 3 8 18 22 18 22 10 16 10 16 19 24 19 24 3 6 3 6 20 25 20 25 17 23 17 23 1 18 1 18 13 26 13 26 14 27 14 27 11 26 11 26 12 27 12 27 20 28 20 28 2 19 2 19 2 16 2 16 0.0144 -179.99 -179.9907 0.0048 -0.0011 -179.9953 -179.9961 0.0098 0.0048 179.9905 179.9999 -0.0144 -0.0187 179.9759 179.9859 -0.0195 -0.0099 179.9984 179.9855 -0.0062 -179.9199 -0.0081 0.0744 179.9862 -0.005 179.9966 -179.9992 0.0024 0.0096 179.9947 -179.9854 -0.0003 -179.9898 0.0021 0.005 179.9969 179.9152 0.0036 -0.0704 -179.982 -0.0046 -179.9917 179.9807 -0.0063 -0.0098 179.9911 -179.9955 0.0054 -179.9945 0.0147 -0.0088 -179.9997 0.0052 -179.9934 179.9973 -0.0013 0.0047 179.9911 -179.9969 -0.0105 0.0049 -179.9965 -179.9959 0.0027 179.9989 0.0128 -0.0096 -179.9957 -0.005 179.9885 -179.9973 -0.0038 -179.9624 0.0047 0.0248 179.9919 179.9671 0.0 -0.0263 -179.9934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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= 10440 NPrTT= 53092 LenC2= 9039 LenP2D= 29715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.08D-05 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01030 0.01216 0.01483 0.01624 0.01651 0.01712 0.01799 0.01870 0.01954 0.02017 0.02031 0.02042 0.02064 0.02067 0.02111 0.02126 0.02150 0.02166 0.02167 0.02174 0.02177 0.02193 0.02210 0.02211 0.02231 0.13216 0.16000 0.16000 0.16000 0.16000 0.16019 0.16093 0.16161 0.18126 0.22140 0.22493 0.22743 0.23701 0.24155 0.24778 0.24938 0.24965 0.25000 0.25000 0.25067 0.25413 0.26256 0.27201 0.32653 0.33270 0.34380 0.34873 0.35093 0.35138 0.35161 0.35222 0.35238 0.35267 0.35277 0.36211 0.36260 0.39346 0.40502 0.41205 0.41835 0.43338 0.43695 0.44559 0.45259 0.45325 0.45472 0.45734 0.46093 0.47005 0.47027 0.47108 0.48817 0.90896 RFO step: Lambda=-1.23845739D-05. 1 2 3 0.00166137 0.00000130 0.00000000 0.00000087 0.00000013 0.00000013 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 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 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 3.44193 3.43735 2.41233 2.72972 2.71873 2.74359 2.79666 2.66073 2.81270 2.65695 2.70496 2.69142 2.82007 2.68028 2.70528 2.71259 2.68641 2.06685 2.67734 2.06885 2.63779 2.06670 2.63804 2.65623 2.06669 2.64163 2.06741 2.06883 2.06594 2.67187 2.06743 2.11390 2.08672 2.08256 2.08164 2.07088 2.13066 2.11491 2.09909 2.06918 2.09766 2.13444 2.05108 2.12107 2.11298 2.04913 2.08693 2.05055 2.14570 2.12453 2.12147 2.03719 2.12200 2.10020 2.06099 2.11539 2.05956 2.10823 2.09372 2.07859 2.11087 2.08449 2.05436 2.14433 2.12494 2.10326 2.05499 2.08341 2.06312 2.13666 2.10611 2.08319 2.09388 2.07444 2.10922 2.09953 2.07850 2.10530 2.09938 2.09065 2.07708 2.11546 0.00001 3.14156 -3.14157 -0.00001 0.00003 -3.14159 -3.14158 -0.00002 -0.00001 -3.14159 -3.14158 0.00002 0.00001 -3.14159 -3.14155 0.00004 0.00002 -3.14157 3.14157 -0.00002 3.14155 -0.00008 -0.00001 3.14154 0.00000 -3.14158 3.14156 -0.00002 -0.00006 3.14159 3.14154 0.00000 3.14159 -0.00002 -0.00001 3.14157 -3.14154 0.00009 0.00000 -3.14155 0.00002 -3.14159 -3.14152 0.00006 0.00003 -3.14159 -3.14158 -0.00001 3.14159 -0.00002 0.00001 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14156 3.14159 0.00002 -0.00002 3.14157 -3.14159 0.00000 3.14158 -0.00004 0.00000 3.14157 0.00000 3.14159 -3.14158 0.00001 3.14153 -0.00003 -0.00005 3.14158 -3.14154 0.00002 0.00006 -3.14157 0.00041 0.00027 -0.00091 -0.00016 -0.00029 -0.00003 0.00094 0.00049 -0.00013 -0.00006 -0.00031 0.00038 -0.00038 0.00028 -0.00053 -0.00107 -0.00018 -0.00027 -0.00015 -0.00013 -0.00015 -0.00005 0.00019 -0.00002 -0.00027 -0.00053 -0.00016 -0.00009 -0.00016 -0.00037 -0.00016 0.00001 0.00011 -0.00013 0.00000 -0.00047 0.00048 -0.00015 0.00017 -0.00001 -0.00017 0.00039 -0.00021 -0.00014 0.00016 -0.00002 0.00025 0.00011 -0.00037 -0.00015 -0.00030 0.00045 0.00023 0.00015 -0.00038 -0.00024 0.00024 -0.00001 -0.00011 0.00033 -0.00022 0.00035 -0.00047 0.00012 0.00001 0.00014 -0.00015 -0.00018 0.00016 0.00003 -0.00001 0.00002 0.00000 -0.00004 -0.00012 0.00015 -0.00009 0.00005 0.00004 -0.00005 -0.00027 0.00032 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00051 0.00053 0.00012 -0.00001 -0.00001 -0.00008 -0.00016 -0.00008 -0.00012 0.00001 -0.00006 -0.00004 -0.00013 0.00011 0.00000 -0.00005 -0.00003 0.00002 -0.00001 0.00000 -0.00008 -0.00003 -0.00013 -0.00005 0.00003 -0.00018 -0.00003 -0.00001 -0.00005 -0.00004 -0.00005 -0.00001 -0.00003 0.00005 0.00002 0.00004 -0.00005 -0.00007 0.00001 0.00006 0.00001 -0.00011 0.00010 -0.00004 -0.00003 0.00007 0.00002 -0.00018 0.00016 -0.00003 -0.00005 0.00009 -0.00002 -0.00001 0.00003 0.00001 -0.00011 0.00010 -0.00001 -0.00019 0.00020 -0.00016 -0.00012 0.00027 -0.00002 -0.00010 0.00012 -0.00017 -0.00009 0.00026 0.00001 -0.00006 0.00005 -0.00016 0.00010 0.00006 -0.00015 0.00014 0.00000 -0.00008 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0.00000 -0.00059 0.00108 -0.00049 -0.00054 0.00062 -0.00009 0.00096 0.00009 -0.00105 -0.00051 -0.00117 0.00168 0.00114 0.00099 -0.00213 -0.00083 0.00098 -0.00014 -0.00071 0.00186 -0.00115 0.00128 -0.00191 0.00062 0.00009 0.00066 -0.00076 -0.00107 0.00067 0.00040 -0.00008 0.00004 0.00003 -0.00018 -0.00069 0.00088 -0.00061 0.00038 0.00023 -0.00021 -0.00124 0.00145 -0.00003 0.00003 -0.00005 0.00001 -0.00007 -0.00001 -0.00004 0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00004 -0.00005 -0.00002 -0.00002 -0.00003 0.00004 0.00004 -0.00009 0.00017 -0.00015 0.00011 0.00000 -0.00002 0.00006 0.00004 0.00009 0.00002 0.00007 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00008 -0.00018 0.00015 -0.00011 -0.00001 0.00001 -0.00008 -0.00006 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00004 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00006 0.00002 0.00004 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0.00002 0.00007 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00008 -0.00018 0.00015 -0.00011 -0.00001 0.00001 -0.00008 -0.00006 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00006 0.00002 0.00004 0.00000 -0.00005 -0.00002 -0.00005 -0.00002 3.44451 3.43952 2.41171 2.72948 2.71816 2.74347 2.79911 2.66172 2.81220 2.65692 2.70431 2.69229 2.81884 2.68115 2.70424 2.71019 2.68612 2.06618 2.67718 2.06850 2.63739 2.06653 2.63833 2.65611 2.06603 2.64022 2.06689 2.06856 2.06541 2.67111 2.06692 2.11394 2.08709 2.08215 2.08181 2.06921 2.13217 2.11408 2.09986 2.06924 2.09708 2.13541 2.05069 2.12050 2.11357 2.04912 2.08790 2.05047 2.14482 2.12398 2.12024 2.03896 2.12312 2.10118 2.05888 2.11457 2.06042 2.10819 2.09300 2.08025 2.10993 2.08562 2.05234 2.14522 2.12501 2.10382 2.05436 2.08217 2.06369 2.13732 2.10605 2.08317 2.09397 2.07410 2.10863 2.10046 2.07774 2.10583 2.09962 2.09035 2.07565 2.11718 -0.00002 -3.14159 3.14156 -0.00001 -0.00004 3.14158 3.14157 0.00000 0.00001 -3.14158 -3.14159 0.00000 0.00002 -3.14155 3.14159 0.00002 0.00000 3.14159 -3.14157 0.00002 3.14145 0.00009 -0.00017 -3.14154 0.00000 3.14158 -3.14157 0.00002 0.00003 -3.14158 -3.14158 -0.00001 3.14158 -0.00001 0.00000 -3.14159 -3.14145 -0.00008 0.00016 3.14153 0.00000 -3.14158 3.14158 0.00000 -0.00001 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14158 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 -0.00001 3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 0.00001 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001070 0.000216 0.009004 0.001662 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.082146e-05 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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 14 20 10 5 6 9 7 11 10 12 8 15 10 16 13 14 17 21 18 22 17 23 18 19 24 20 25 26 27 20 28 1.8214 1.819 1.2765 1.4445 1.4387 1.4518 1.4799 1.408 1.4884 1.406 1.4314 1.4242 1.4923 1.4183 1.4316 1.4354 1.4216 1.0937 1.4168 1.0948 1.3959 1.0937 1.396 1.4056 1.0936 1.3979 1.094 1.0948 1.0932 1.4139 1.094 -DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0009|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0011|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002 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 5 5 6 4 4 7 4 4 10 5 5 8 7 7 10 4 4 13 3 3 6 5 5 17 6 6 18 9 9 17 1 1 9 7 7 19 8 8 20 11 11 13 12 12 14 15 15 20 2 2 16 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 9 9 7 11 11 10 12 12 8 15 15 10 16 16 13 14 14 6 8 8 17 21 21 18 22 22 17 23 23 9 18 18 19 24 24 20 25 25 13 26 26 14 27 27 20 28 28 16 19 19 121.1177 119.5605 119.3218 119.2692 118.6529 122.0779 121.1752 120.2692 118.5555 120.1871 122.2945 117.5184 121.5284 121.0649 117.4067 119.5723 117.4881 122.9396 121.7265 121.5511 116.7224 121.5815 120.3327 118.0858 121.2031 118.0042 120.7927 119.9615 119.0943 120.9441 119.4327 117.7063 122.861 121.75 120.5077 117.7423 119.3704 118.2081 122.4215 120.6713 119.358 119.9708 118.8568 120.8493 120.2939 119.0894 120.6249 120.2857 119.7852 119.008 121.2068 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003 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 6 6 9 9 5 5 9 9 5 5 6 6 4 4 11 11 4 4 7 7 4 4 12 12 4 4 10 10 5 5 15 15 5 5 8 8 7 7 16 16 7 7 10 10 4 4 14 14 4 4 13 13 5 5 21 21 6 6 22 22 9 9 23 23 1 1 9 9 7 7 24 24 8 8 25 25 15 15 28 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 15 15 15 15 10 10 10 10 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 11 7 11 10 12 10 12 13 14 13 14 8 15 8 15 17 21 17 21 3 8 3 8 18 22 18 22 10 16 10 16 19 24 19 24 3 6 3 6 20 25 20 25 17 23 17 23 1 18 1 18 13 26 13 26 14 27 14 27 11 26 11 26 12 27 12 27 20 28 20 28 2 19 2 19 2 16 2 0.0003 -180.0018 180.0014 -0.0007 0.0019 180.0001 180.0008 -0.001 -0.0006 -179.9996 -179.9995 0.0014 0.0004 -179.9998 180.0026 0.0024 0.0011 180.0012 -180.0011 -0.001 179.9975 -0.0046 -0.0008 -180.0028 0.0001 180.0004 -180.0016 -0.0013 -0.0033 -180.0002 -180.0032 0.0 179.9999 -0.0014 -0.0003 -180.0015 -179.9967 0.0053 0.0003 180.0023 0.0009 -179.9997 180.0039 0.0033 0.0015 -179.9997 180.0005 -0.0006 179.9998 -0.0011 0.0007 179.9999 -0.0002 180.0001 -180.0003 0.0 0.0003 -179.9983 -180.0001 0.0013 -0.0011 -180.0014 180.0001 -0.0002 -180.0006 -0.002 0.0002 179.9988 -0.0002 179.9996 180.001 0.0008 179.9964 -0.0015 -0.0029 179.9992 -179.9968 0.0011 0.0034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.0872999999998 AuxInfo=1/0/N:17,11,13,19,15,12,18,16,20,7,5,9,6,8,14,4,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:28ClClO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s7;s4;s3s6s8;s5;s6;s9;s1s9;s7;s8;s11s13;s12s14;s15;s2s16s19;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.873814 0.000000 6.664530 5.277862 0.000000 4.077601 6.836117 3.607269 0.000000 5.233209 6.046221 4.116977 1.419829 0.000000 4.516214 6.513154 2.350319 1.408089 2.473499 0.000000 6.563969 4.560989 3.613431 2.509755 1.485597 2.899006 0.000000 6.874288 4.006879 2.354113 2.891586 2.508723 2.549542 1.409021 0.000000 2.770671 8.243548 4.771049 1.420894 2.463016 2.421808 3.817170 4.312455 0.000000 5.994157 5.175022 1.224871 2.495453 2.892186 1.479177 2.501326 1.480887 3.783000 0.000000 5.351476 6.928537 5.524332 2.422756 1.408555 3.732080 2.539481 3.808041 2.793783 4.299833 0.000000 3.966522 7.655039 2.781515 2.451298 3.757971 1.400921 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6.595997 7.410068 1.399457 2.401187 5.811270 7.525502 0.000000 9.219517 1.720141 4.168343 5.156741 4.326113 4.969534 2.840850 2.420293 6.552157 3.760938 5.239242 6.210572 7.155531 7.527784 2.417128 1.390149 6.596404 7.384235 1.388387 0.000000 6.386415 6.733490 6.193945 3.425534 2.184416 4.645900 2.800125 4.196993 3.878321 4.980886 1.085985 5.868441 3.370652 5.281827 2.732672 5.178719 2.116986 6.128546 4.077490 5.130142 0.000000 4.791655 7.715967 2.499672 3.440336 4.645300 2.174753 4.939164 4.178649 3.889725 2.706535 5.853086 1.086612 5.287469 3.384438 6.318780 5.088711 6.120877 2.136046 6.954498 6.432695 6.806362 0.000000 2.665736 9.961155 6.948888 3.442580 3.915496 4.603535 5.401089 6.226795 2.185296 5.917760 3.374502 4.867793 1.086243 2.705044 6.286827 7.614634 2.115258 4.092555 7.659779 8.241211 4.227671 5.934015 0.000000 7.928317 4.820091 5.736007 4.215966 2.811256 4.980989 2.184047 3.403421 5.197386 4.675540 2.737059 6.369964 5.129063 6.537316 1.086166 3.863757 4.076042 7.035477 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-0.08023 -0.04259 0.00367 0.00407 -0.12018 -0.04325 0.05543 -0.02211 0.10202 0.00783 0.00818 0.02794 0.05116 0.05479 -0.00400 -0.04920 0.03593 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74382 1.22403 0.97464 1.00933 1.09194 0.91941 1.78317 1.80346 1.80195 0.22835 0.22672 0.22748 0.68042 0.93839 0.91207 0.53406 0.92844 0.94902 0.74381 1.22404 0.97445 1.00962 1.08992 0.91843 1.78451 1.80221 1.80221 0.22815 0.22686 0.22755 0.69864 0.92228 0.91465 0.54768 0.91446 0.95825 1.13243 0.85924 0.97043 0.84821 1.33316 1.09979 0.97260 0.39089 0.20919 0.34503 1.17423 0.81360 0.75040 0.45881 0.92383 0.94028 0.78942 -0.09833 -0.03679 0.20771 1.17429 0.81374 0.75032 0.44933 0.90888 0.92996 0.78404 -0.24466 -0.15317 0.21354 1.17426 0.81367 0.75107 0.46286 0.92117 0.92954 0.79223 -0.02805 -0.30137 0.23165 1.17431 0.81371 0.75155 0.45145 0.91432 0.93219 0.77474 -0.15174 -0.20309 0.21071 1.17429 0.81365 0.75153 0.48207 0.92328 0.92405 0.78837 -0.03182 -0.24382 0.23135 1.17423 0.81372 0.75563 0.35928 0.92393 0.93902 0.80191 -0.44075 -0.12172 0.19950 1.17445 0.81356 0.78537 0.34857 0.94390 0.88397 0.70832 0.45569 0.12141 0.17765 1.17434 0.81395 0.75312 0.55021 0.94394 0.93951 0.74832 0.15720 0.11129 0.23677 1.17436 0.81391 0.75760 0.55730 0.92747 0.97466 0.72389 0.10323 0.19650 0.20307 1.17432 0.81395 0.75261 0.56091 0.96312 0.92637 0.74856 0.20556 0.06207 0.23256 1.17437 0.81374 0.74554 0.71736 0.80035 0.97100 0.81936 -0.07311 0.23514 0.25669 1.17433 0.81396 0.75124 0.54491 0.92001 0.95134 0.76253 0.01647 0.19614 0.23996 1.17432 0.81388 0.75126 0.55587 0.91620 0.96928 0.75143 0.05458 0.18913 0.19687 1.17435 0.81405 0.75335 0.52789 0.92684 0.95285 0.75445 -0.01887 0.14049 0.23682 1.17433 0.81400 0.75151 0.52156 0.94933 0.92367 0.76956 0.09048 0.00570 0.22568 1.17435 0.81399 0.75330 0.51701 0.94328 0.92498 0.76362 0.09935 0.01245 0.22206 1.17434 0.81392 0.74905 0.63635 0.81825 0.96142 0.83231 -0.05631 0.00044 0.25356 0.52194 0.23897 0.51246 0.18789 0.51593 0.21826 0.52141 0.24270 0.50915 0.17772 0.51944 0.23936 0.51538 0.21676 0.51560 0.22585 -1.7819 3.9104 0.0010 4.2973 -127.9164 -118.5053 -131.0876 8.0481 0.0017 -0.0072 -2.0800 7.3312 -5.2512 8.0481 0.0017 -0.0072 -38.7087 62.0441 0.0373 -27.8953 19.3195 0.0037 -2.1463 -3.1129 0.0212 -0.0119 -8071.4001 -1759.9844 -141.5875 72.9726 0.0343 96.6335 -0.0663 0.0551 -0.0083 -1476.5419 -1386.2278 -360.6178 -0.0384 0.0362 2.8680 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 0 291.0872999999998 AuxInfo=1/0/N:17,11,13,19,15,12,18,16,20,7,5,9,6,8,14,4,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:28ClClO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s7;s4;s3s6s8;s5;s6;s9;s1s9;s7;s8;s11s13;s12s14;s15;s2s16s19;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.072500 0.000000 6.847531 5.379257 0.000000 4.155101 6.950495 3.715245 0.000000 5.321165 6.141302 4.232470 1.444503 0.000000 4.639982 6.605328 2.417291 1.438688 2.510861 0.000000 6.649916 4.661484 3.713178 2.523321 1.479931 2.912177 0.000000 6.971353 4.111588 2.418722 2.906004 2.523781 2.537715 1.431405 0.000000 2.819127 8.385505 4.911473 1.451845 2.502741 2.494686 3.852464 4.357845 0.000000 6.127004 5.271078 1.276549 2.549941 2.955924 1.488418 2.551464 1.492317 3.869816 0.000000 5.441246 7.002833 5.639949 2.453475 1.408000 3.779546 2.527033 3.820185 2.836031 4.363479 0.000000 4.087414 7.759630 2.835719 2.466959 3.792358 1.405998 4.318161 3.822532 2.858854 2.488553 4.920301 0.000000 3.132629 9.011930 6.182185 2.491734 2.871013 3.800457 4.350904 5.213248 1.431571 5.041571 2.448219 4.290336 0.000000 1.821388 9.291615 5.071287 2.468234 3.793722 2.819003 4.991187 5.181341 1.435441 4.306676 4.270472 2.421808 2.518859 0.000000 7.864588 4.101679 4.860222 3.841450 2.543795 4.335911 1.424237 2.441564 5.045623 3.829191 2.988629 5.741770 5.257636 6.292967 0.000000 8.362692 2.790866 2.818361 4.324089 3.830664 3.823889 2.481096 1.418341 5.775921 2.487423 5.007100 4.974140 6.604862 6.559122 2.821739 0.000000 4.526039 8.403246 6.473288 2.845705 2.469793 4.284137 3.835472 4.993453 2.448215 5.228566 1.421585 5.122742 1.395857 3.780335 4.410201 6.280385 0.000000 2.762354 9.044269 4.252484 2.865352 4.309848 2.459291 5.199236 4.996995 2.486744 3.804893 5.133009 1.416785 3.803285 1.395993 6.601049 6.254349 4.934873 0.000000 9.113274 2.793216 5.076233 4.995123 3.835853 5.192569 2.472062 2.826223 6.303480 4.317607 4.394160 6.563636 6.629879 7.462382 1.405614 2.449756 5.815699 7.593980 0.000000 9.315904 1.818969 4.215921 5.171491 4.322342 4.968728 2.842570 2.431176 6.593207 3.775704 5.220294 6.224070 7.192976 7.559013 2.430487 1.397889 6.607226 7.427899 1.413891 0.000000 6.490293 6.760053 6.283715 3.453934 2.175810 4.679719 2.763745 4.185189 3.929163 5.022558 1.093731 5.907346 3.421156 5.363962 2.660700 5.157368 2.163599 6.206631 4.007246 5.071915 0.000000 4.951862 7.765678 2.468919 3.446388 4.658320 2.149623 4.924750 4.133472 3.953460 2.653490 5.883046 1.094789 5.384829 3.421507 6.319270 5.053276 6.185810 2.189507 6.956753 6.400278 6.820135 0.000000 2.660267 10.105425 7.089084 3.478923 3.964656 4.675014 5.444531 6.279198 2.183586 6.006883 3.445169 4.923470 1.093651 2.755163 6.328892 7.679560 2.171274 4.147246 7.709807 8.286490 4.326205 6.005595 0.000000 7.975257 4.938599 5.844999 4.219018 2.787270 4.998753 2.192252 3.444618 5.202365 4.734608 2.676068 6.388744 5.110885 6.560158 1.093646 3.914900 4.035111 7.075170 2.145454 3.409726 1.982251 7.082932 6.121159 0.000000 8.762702 2.961400 2.444000 4.923050 4.685357 4.124971 3.456547 2.162286 6.351698 2.647072 5.951457 5.047774 7.330504 6.941340 3.915340 1.094025 7.155146 6.420723 3.454134 2.188804 6.190527 4.887294 8.376021 5.008699 0.000000 5.119134 9.123521 7.548214 3.940340 3.450362 5.378860 4.704149 5.957082 3.442904 6.294042 2.178406 6.193653 2.161886 4.675490 5.040951 7.182096 1.094777 5.914291 6.429698 7.366755 2.473259 7.264895 2.505141 4.455492 8.107310 0.000000 2.873174 9.947727 4.907219 3.958590 5.403078 3.450498 6.265532 5.968886 3.471918 4.676857 6.198311 2.188825 4.681661 2.164183 7.675267 7.160489 5.904057 1.093246 8.631610 8.389622 7.278960 2.537842 4.841258 8.166861 7.216778 6.833330 0.000000 10.037506 2.920069 6.144099 5.972066 4.719020 6.262084 3.462727 3.920241 7.218460 5.411436 5.047497 7.642522 7.403416 8.437579 2.177019 3.437541 6.451655 8.640011 1.094035 2.180868 4.454000 8.050403 8.459451 2.472162 4.358577 6.926907 9.689031 0.000000 0.7322271 0.1492758 0.1239971 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= 216 216 216 216 216 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 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= 10440 NPrTT= 53092 LenC2= 9015 LenP2D= 29491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.57D-05 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 215 215 215 215 215 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1646.50803981746 -1645.72151161027 0.786528207190 -1646.49776058976 -0.776248979498 -1646.80338588302 -0.305625293259 -1646.81461825723 -0.011232374206 -1646.84165087960 -0.027032622371 -1646.84366219231 -0.002011312710 -1646.84408226722 -0.000420074910 -1646.84418101373 -0.000098746505 -1646.84422161307 -0.000040599344 -1646.84423683268 -0.000015219613 -1646.84424064990 -0.000003817216 -1646.84409950743 0.000141142470 -1646.84409975087 -0.000000243444 -1646.84409956269 0.000000188184 -1646.84409989676 -0.000000334067 -1646.84409993485 -0.000000038091 -1646.84409993650 -0.000000001654 -1646.84409993666 -0.000000000156 -1646.84409993667 -0.000000000015 -1646.84409993669 -0.000000000015 -1646.84409994 21 1.641947824109e+03 -7.086887942229e+03 2.193084473125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.01057939e-01 1.53848027e+00 4.09556121e-04 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 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 -0.034373444 0.012616989 -0.000010068 0.043306760 -0.012027759 -0.000008862 0.020211400 -0.071672841 0.000007688 -0.001504975 -0.004268291 0.000019690 0.014162976 0.012616630 0.000005603 0.013492770 -0.011234352 0.000056510 -0.010173662 0.010264502 0.000009378 -0.006491782 -0.004257709 0.000066639 -0.012525387 0.010034031 -0.000029107 -0.013310571 0.042794931 -0.000127744 0.019484533 -0.003325592 -0.000008557 0.010680122 -0.000450785 0.000013139 -0.006700126 0.028976362 0.000002539 0.016084725 -0.030409300 0.000027392 0.002626727 0.008373931 -0.000002335 0.003103156 -0.007449420 0.000001356 -0.011634255 0.003482212 0.000002038 -0.012518511 -0.004019333 -0.000028026 -0.002955010 0.019900921 0.000001984 -0.028934472 -0.000424256 -0.000008282 0.007189308 0.001623990 0.000003533 0.007049169 -0.002816765 0.000001813 -0.006712635 -0.004803772 -0.000000902 -0.003435613 0.004931458 -0.000001466 -0.003853051 -0.005412104 0.000001046 -0.001419065 0.005241152 0.000000050 -0.005423027 -0.001006913 0.000005507 0.004573940 0.002722084 -0.000000555 0.071672841 0.014123758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1646.86424890039 -1646.86434453663 -0.000095636237 -1646.86426830143 0.000076235197 -1646.86437488558 -0.000106584148 -1646.86438079288 -0.000005907300 -1646.86423921609 0.000141576787 -1646.86423742917 0.000001786928 -1646.86423969854 -0.000002269378 -1646.86423967017 0.000000028372 -1646.86423978767 -0.000000117494 -1646.86423979551 -0.000000007844 -1646.86423979558 -0.000000000065 -1646.86423979559 -0.000000000012 -1646.86423979561 -0.000000000017 -1646.86423980 14 1.640660388998e+03 -7.035843773547e+03 2.168266969287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.725726 -100.712062 -18.756275 -9.995912 -9.994657 -9.981564 -9.954516 -9.950922 -9.950224 -9.948797 -9.940914 -9.940180 -9.939497 -9.938686 -9.937233 -9.936988 -9.936495 -9.934974 -9.934396 -9.931364 -9.204756 -9.191067 -7.030400 -7.016973 -7.016868 -7.016343 -7.003153 -7.002640 -0.949873 -0.844022 -0.827681 -0.806910 -0.779265 -0.774875 -0.735572 -0.719522 -0.704231 -0.691380 -0.673175 -0.617635 -0.602352 -0.584336 -0.573449 -0.555108 -0.511941 -0.496329 -0.486144 -0.474451 -0.452243 -0.443477 -0.432676 -0.424933 -0.406871 -0.404033 -0.403507 -0.402795 -0.384754 -0.376493 -0.374489 -0.363827 -0.356649 -0.352695 -0.345306 -0.341232 -0.325128 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72573 -100.71206 -18.75627 -9.99591 -9.99466 -9.98156 -9.95452 -9.95092 -9.95022 -9.94880 -9.94091 -9.94018 -9.93950 -9.93869 -9.93723 -9.93699 -9.93650 -9.93497 -9.93440 -9.93136 -9.20476 -9.19107 -7.03040 -7.01697 -7.01687 -7.01634 -7.00315 -7.00264 -0.94987 -0.84402 -0.82768 -0.80691 -0.77927 -0.77488 -0.73557 -0.71952 -0.70423 -0.69138 -0.67318 -0.61763 -0.60235 -0.58434 -0.57345 -0.55511 -0.51194 -0.49633 -0.48614 -0.47445 -0.45224 -0.44348 -0.43268 -0.42493 -0.40687 -0.40403 -0.40351 -0.40280 -0.38475 -0.37649 -0.37449 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10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.97486 1.00970 1.09181 0.92439 1.78263 1.80268 1.80210 0.22886 0.22706 0.22775 0.66741 0.92499 0.91075 0.57634 0.93842 0.96608 0.74384 1.22401 0.97473 1.01005 1.09029 0.92561 1.78311 1.80200 1.80235 0.22880 0.22724 0.22785 0.67376 0.91509 0.91278 0.58542 0.93783 0.97614 1.13254 0.85915 0.97506 0.87000 1.32094 1.06605 0.97622 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1.17435 0.81390 0.75246 0.57086 0.90760 0.97048 0.74411 0.05875 0.18015 0.19887 1.17439 0.81408 0.75328 0.54063 0.91477 0.94777 0.75021 -0.01877 0.13496 0.23913 1.17436 0.81405 0.75173 0.53783 0.93881 0.91841 0.76812 0.09215 0.02491 0.22700 1.17439 0.81402 0.75408 0.53769 0.93951 0.91596 0.75645 0.09971 0.01997 0.22505 1.17448 0.81394 0.74594 0.68238 0.77383 0.94325 0.82160 -0.04735 -0.03634 0.25234 0.51859 0.24778 0.50802 0.19109 0.51112 0.22212 0.51788 0.25181 0.50436 0.17855 0.51493 0.24777 0.51053 0.22190 0.51112 0.22852 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 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 -0.023675 -0.040906 -0.184736 0.063173 0.376570 0.310050 0.285337 0.225007 0.571384 -0.428510 -0.427599 -0.438436 -0.433336 -0.388179 -0.349843 -0.371538 -0.250449 -0.247367 -0.236822 -0.124059 0.233637 0.300892 0.266766 0.230309 0.317091 0.237299 0.267575 0.260364 0.00000 -7.80622918e-01 1.64796150e+00 -1.22526230e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9841 4.1887 -0.0003 4.6349 -132.6941 -118.3387 -132.1611 9.0941 -0.0006 -0.0002 -4.9628 9.3926 -4.4298 9.0941 -0.0006 -0.0002 -47.8817 66.9274 0.0063 -29.6070 22.5814 0.0005 -2.0746 -2.9944 -0.0029 0.0020 -8452.1940 -1830.2744 -143.7172 95.7378 -0.0288 113.7791 0.0284 -0.0259 0.0354 -1515.2163 -1431.5378 -374.1544 0.0032 -0.0126 6.0598 0 -1646.8642398 5.788E-9 3.425E-4 -3.6896952,6.9831688,-3.2934736,6.7612592,-0.0004446,-0.0001272 C01 [X(C17H8Cl2O1)] -0.7806229 1.6479615 -0.0001225 @ -0.000452311 -0.000140979 0.000000424 0.000281362 -0.000011429 -0.000001581 -0.000187661 0.000894166 0.000001350 0.000172715 0.000057932 -0.000002688 -0.000363161 -0.000391398 -0.000001682 -0.000405444 0.000088378 0.000005302 0.000487095 -0.000671238 -0.000000550 -0.000210318 0.000104123 0.000005629 -0.000258235 -0.000396285 0.000002573 0.000168839 -0.000122776 -0.000009257 -0.000367031 0.000184268 0.000000846 0.000192856 -0.000300285 -0.000000073 -0.000215777 -0.000788326 -0.000001662 0.001213758 0.001376934 -0.000001528 0.000197410 0.000253367 -0.000002529 0.000721055 -0.000218620 0.000000175 0.000079418 0.000213015 0.000000292 -0.000267997 -0.000207074 0.000001445 0.000470669 -0.000075458 0.000000026 -0.001167938 0.000087919 0.000000806 -0.000374685 -0.000025859 0.000000134 -0.000154169 0.000088812 0.000000258 0.000113641 0.000249427 0.000000165 0.000194047 -0.000239377 0.000000930 0.000022872 0.000172824 0.000001245 0.000015522 -0.000092189 0.000000402 0.000202143 0.000021921 -0.000001168 -0.000108677 -0.000111794 0.000000715 291.0872999999998 AuxInfo=1/0/N:17,11,13,19,15,12,18,16,20,7,5,9,6,8,14,4,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:28ClClO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s7;s4;s3s6s8;s5;s6;s9;s1s9;s7;s8;s11s13;s12s14;s15;s2s16s19;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000090361 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C17H8Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.0872999999998 0 1 AuxInfo=1/0/N:17,11,13,19,15,12,18,16,20,7,5,9,6,8,14,4,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:28ClClO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s7;s4;s3s6s8;s5;s6;s9;s1s9;s7;s8;s11s13;s12s14;s15;s2s16s19;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1010.inp" -scrdir="/scratch/" chk=000090361-Freq.chk nprocshared=8 mem=31GB #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 000090361 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 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 34.9688527 34.9688527 15.9949146 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 3 3 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 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| 0.001369 0.000345 0.007556 0.001950 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.272741e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1580.0521418225 232 536 232 76 76 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 0 291.0872999999998 AuxInfo=1/0/N:17,11,13,19,15,12,18,16,20,7,5,9,6,8,14,4,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:28ClClO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s7;s4;s3s6s8;s5;s6;s9;s1s9;s7;s8;s11s13;s12s14;s15;s2s16s19;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.072500 0.000000 6.847531 5.379257 0.000000 4.155102 6.950495 3.715246 0.000000 5.321166 6.141302 4.232470 1.444504 0.000000 4.639983 6.605328 2.417291 1.438687 2.510861 0.000000 6.649916 4.661484 3.713179 2.523321 1.479931 2.912177 0.000000 6.971353 4.111588 2.418723 2.906004 2.523780 2.537715 1.431405 0.000000 2.819127 8.385506 4.911474 1.451846 2.502741 2.494687 3.852464 4.357845 0.000000 6.127005 5.271078 1.276550 2.549941 2.955924 1.488418 2.551463 1.492317 3.869817 0.000000 5.441246 7.002833 5.639949 2.453475 1.408000 3.779546 2.527033 3.820185 2.836031 4.363479 0.000000 4.087414 7.759630 2.835719 2.466959 3.792359 1.405999 4.318161 3.822532 2.858855 2.488553 4.920301 0.000000 3.132629 9.011930 6.182185 2.491734 2.871013 3.800456 4.350903 5.213247 1.431570 5.041570 2.448219 4.290336 0.000000 1.821388 9.291615 5.071288 2.468234 3.793721 2.819003 4.991187 5.181340 1.435440 4.306676 4.270472 2.421809 2.518858 0.000000 7.864589 4.101679 4.860223 3.841451 2.543795 4.335911 1.424237 2.441564 5.045624 3.829191 2.988629 5.741770 5.257636 6.292967 0.000000 8.362693 2.790865 2.818361 4.324089 3.830664 3.823889 2.481096 1.418341 5.775922 2.487423 5.007100 4.974140 6.604861 6.559123 2.821739 0.000000 4.526040 8.403246 6.473288 2.845706 2.469793 4.284137 3.835472 4.993453 2.448215 5.228566 1.421585 5.122743 1.395857 3.780335 4.410201 6.280385 0.000000 2.762354 9.044269 4.252485 2.865353 4.309848 2.459292 5.199236 4.996996 2.486744 3.804894 5.133010 1.416786 3.803285 1.395994 6.601049 6.254350 4.934873 0.000000 9.113275 2.793216 5.076233 4.995123 3.835853 5.192569 2.472062 2.826223 6.303481 4.317607 4.394161 6.563636 6.629879 7.462382 1.405615 2.449755 5.815700 7.593980 0.000000 9.315904 1.818969 4.215921 5.171491 4.322342 4.968727 2.842570 2.431176 6.593207 3.775703 5.220294 6.224069 7.192975 7.559013 2.430488 1.397889 6.607226 7.427899 1.413890 0.000000 6.490292 6.760053 6.283715 3.453934 2.175810 4.679719 2.763745 4.185188 3.929163 5.022558 1.093731 5.907346 3.421156 5.363961 2.660700 5.157368 2.163598 6.206631 4.007247 5.071915 0.000000 4.951862 7.765678 2.468920 3.446388 4.658321 2.149624 4.924750 4.133472 3.953460 2.653491 5.883047 1.094789 5.384829 3.421507 6.319270 5.053277 6.185811 2.189508 6.956754 6.400278 6.820135 0.000000 2.660268 10.105425 7.089085 3.478924 3.964657 4.675014 5.444531 6.279198 2.183586 6.006883 3.445169 4.923470 1.093652 2.755163 6.328892 7.679560 2.171274 4.147247 7.709808 8.286490 4.326205 6.005596 0.000000 7.975257 4.938599 5.844999 4.219018 2.787269 4.998752 2.192252 3.444618 5.202366 4.734608 2.676068 6.388744 5.110885 6.560158 1.093646 3.914900 4.035111 7.075170 2.145455 3.409726 1.982252 7.082933 6.121159 0.000000 8.762702 2.961400 2.444000 4.923051 4.685357 4.124971 3.456548 2.162286 6.351698 2.647072 5.951458 5.047773 7.330504 6.941341 3.915341 1.094026 7.155146 6.420723 3.454134 2.188804 6.190528 4.887294 8.376022 5.008699 0.000000 5.119134 9.123521 7.548214 3.940340 3.450362 5.378859 4.704149 5.957082 3.442904 6.294041 2.178405 6.193653 2.161886 4.675489 5.040950 7.182095 1.094776 5.914291 6.429698 7.366754 2.473258 7.264895 2.505140 4.455491 8.107310 0.000000 2.873173 9.947728 4.907220 3.958590 5.403079 3.450498 6.265532 5.968886 3.471918 4.676858 6.198311 2.188826 4.681660 2.164183 7.675268 7.160490 5.904057 1.093246 8.631610 8.389623 7.278959 2.537842 4.841258 8.166861 7.216778 6.833330 0.000000 10.037506 2.920069 6.144099 5.972066 4.719019 6.262083 3.462727 3.920241 7.218460 5.411435 5.047497 7.642521 7.403415 8.437579 2.177019 3.437540 6.451655 8.640011 1.094035 2.180868 4.454001 8.050403 8.459451 2.472162 4.358577 6.926907 9.689031 0.000000 C17H8Cl2O 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 0 291.0872999999998 AuxInfo=1/0/N:17,11,13,19,15,12,18,16,20,7,5,9,6,8,14,4,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:28ClClO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s7;s4;s3s6s8;s5;s6;s9;s1s9;s7;s8;s11s13;s12s14;s15;s2s16s19;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7322271 0.1492758 0.1239971 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= 10440 NPrTT= 53092 LenC2= 9015 LenP2D= 29491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.57D-05 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 215 215 215 215 215 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1646.56604687301 -1645.73836333689 0.827683536114 -1646.53166268380 -0.793299346904 -1646.81909544141 -0.287432757611 -1646.82840089620 -0.009305454791 -1646.86181195045 -0.033411054257 -1646.86369057157 -0.001878621116 -1646.86418292298 -0.000492351412 -1646.86427927073 -0.000096347752 -1646.86433168496 -0.000052414228 -1646.86436213696 -0.000030451996 -1646.86437019462 -0.000008057661 -1646.86437080524 -0.000000610626 -1646.86422853873 0.000142266519 -1646.86422885341 -0.000000314689 -1646.86422843191 0.000000421500 -1646.86422890408 -0.000000472162 -1646.86422891195 -0.000000007871 -1646.86422891249 -0.000000000538 -1646.86422891268 -0.000000000196 -1646.86422891267 0.000000000012 -1646.86422891270 -0.000000000028 -1646.86422891 22 1.640660412436e+03 -7.035843686680e+03 2.168266903509e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778160. IVT= 183702 IEndB= 183702 NGot= 4160749568 MDV= 3795295961 LenX= 3795295961 LenY= 3795241696 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= 27028 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= 4160749052 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371603037. 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= 27028 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= 1.36D-14 1.15D-09 XBig12= 1.44D+03 2.80D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.36D-14 1.15D-09 XBig12= 3.01D+02 3.28D+00. 84 vectors produced by pass 2 Test12= 1.36D-14 1.15D-09 XBig12= 1.59D+00 1.64D-01. 84 vectors produced by pass 3 Test12= 1.36D-14 1.15D-09 XBig12= 2.82D-03 5.77D-03. 81 vectors produced by pass 4 Test12= 1.36D-14 1.15D-09 XBig12= 5.72D-07 5.65D-05. 21 vectors produced by pass 5 Test12= 1.36D-14 1.15D-09 XBig12= 1.17D-10 7.59D-07. 2 vectors produced by pass 6 Test12= 1.36D-14 1.15D-09 XBig12= 2.77D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 440 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.802 10.694 235.288 0.003 0.006 73.191 778.139 84.092 615.671 0.008 0.018 111.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1705.900S 2017-06-16T21:10:08.000+02:00 -100.72573 -100.71207 -18.75628 -9.99591 -9.99466 -9.98156 -9.95451 -9.95092 -9.95023 -9.94880 -9.94091 -9.94018 -9.93950 -9.93868 -9.93723 -9.93699 -9.93650 -9.93497 -9.93439 -9.93136 -9.20476 -9.19107 -7.03040 -7.01697 -7.01687 -7.01634 -7.00316 -7.00264 -0.94987 -0.84402 -0.82768 -0.80691 -0.77927 -0.77487 -0.73557 -0.71952 -0.70423 -0.69138 -0.67318 -0.61764 -0.60235 -0.58434 -0.57345 -0.55511 -0.51194 -0.49633 -0.48614 -0.47445 -0.45224 -0.44348 -0.43268 -0.42493 -0.40687 -0.40403 -0.40351 -0.40280 -0.38475 -0.37649 -0.37449 -0.36383 -0.35665 -0.35269 -0.34531 -0.34123 -0.32513 -0.31781 -0.30744 -0.30070 -0.28895 -0.27723 -0.27279 -0.25697 -0.25115 -0.23901 -0.21420 -0.21328 -0.13460 -0.08865 -0.07177 -0.06409 -0.03390 -0.03325 -0.02213 -0.00049 0.03861 0.07278 0.08050 0.08990 0.10589 0.11402 0.12406 0.13814 0.13863 0.14615 0.15423 0.15856 0.16810 0.17074 0.18542 0.19243 0.19624 0.20180 0.22225 0.22576 0.23231 0.23541 0.24621 0.25497 0.25617 0.26555 0.27555 0.28276 0.28819 0.28959 0.29765 0.29942 0.30261 0.31903 0.32304 0.32400 0.33443 0.33691 0.34434 0.34443 0.34831 0.35140 0.35266 0.36460 0.36967 0.37261 0.37380 0.38352 0.39134 0.39475 0.40003 0.40919 0.41252 0.41796 0.42716 0.46333 0.46493 0.47282 0.47968 0.48950 0.49545 0.49801 0.50442 0.51106 0.51704 0.55525 0.56245 0.56590 0.57472 0.58674 0.60135 0.60744 0.62070 0.63009 0.63978 0.64652 0.66107 0.67481 0.68159 0.68349 0.68534 0.71031 0.72625 0.75817 0.77271 0.77860 0.80543 0.82934 0.84208 0.86467 0.88974 0.91994 0.92473 0.93465 0.93914 0.96319 0.97168 0.97607 0.99416 1.00153 1.00991 1.03816 1.06831 1.10487 1.11247 1.12005 1.14610 1.17161 1.17677 1.19781 1.20368 1.22672 1.23920 1.25626 1.29703 1.37030 1.40228 1.41883 1.47623 1.68454 5.85784 5.86685 5.89273 5.90016 5.90252 5.91844 8.81531 8.84141 22.20051 22.41123 22.46928 22.50378 22.54987 22.56995 22.59136 22.61012 22.61860 22.66279 22.68932 22.70402 22.71063 22.73352 22.75282 22.77204 22.78950 41.55036 217.72005 217.74974 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 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 -0.023686 -0.040920 -0.184733 0.063176 0.376542 0.310073 0.285315 0.225053 0.571407 -0.428546 -0.427566 -0.438459 -0.433343 -0.388153 -0.349839 -0.371574 -0.250449 -0.247386 -0.236824 -0.124037 0.233632 0.300899 0.266766 0.230312 0.317101 0.237297 0.267575 0.260366 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 Cl Cl O C C C C C C C C C C C C C C C C C -0.023686 -0.040920 -0.184733 0.063176 0.376542 0.310073 0.285315 0.225053 0.571407 -0.428546 -0.193934 -0.137560 -0.166577 -0.388153 -0.119526 -0.054473 -0.013153 0.020189 0.023542 -0.124037 0.00000 8.03096483e-01 1.63714292e+00 1.22246624e-04 3.76802017e+02 1.06936610e+01 2.35288430e+02 2.68534973e-03 5.66863415e-03 7.31911141e+01 -0.0014 -0.0013 -0.0007 5.9571 11.8829 19.2065 36.3320 69.1089 92.6053 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 36.3213 69.1076 92.6017 130.8594 148.8663 169.8237 196.1698 201.1639 252.7200 287.6220 292.6827 322.9648 351.0752 389.6092 405.3902 429.3328 450.8090 454.1762 473.3147 490.8783 541.4589 551.3530 566.0906 595.8695 635.3452 660.9009 663.7118 682.9133 710.4175 763.1716 787.3837 800.2341 816.6468 827.0374 856.0825 892.7030 908.9643 935.4851 954.1555 959.2605 965.8076 995.0027 999.7981 1037.3504 1066.0123 1089.4496 1109.7476 1126.1908 1161.5859 1186.3862 1204.5496 1218.2704 1255.2759 1287.6010 1307.4513 1353.0259 1366.1521 1387.7608 1400.5094 1409.5228 1426.5765 1449.3110 1480.4979 1511.4953 1530.8858 1565.6478 1575.6598 1587.0154 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