Gaussian 09 GINC-KIMIK2032 CBGUSER 000035651 EM64L-G09RevD.01 5-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 360.5383999999998 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,9,10,23,21,22,1,2,3,8,7,6,4,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2/rA:31ClClClOON2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s4;s5;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s4s6s8;s5s6s7;s3s7s8;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9879.inp" -scrdir="/scratch/" chk=000035651.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 000035651 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 35 35 35 16 16 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 11 12 23 9 21 10 22 21 22 22 23 21 23 11 13 12 14 15 16 17 24 18 25 19 26 20 27 19 28 20 29 30 31 1.725 1.7248 1.7082 1.3631 1.3838 1.3782 1.3753 1.339 1.3427 1.3429 1.3428 1.339 1.3428 1.3948 1.3949 1.3872 1.3877 1.3948 1.3949 1.3949 1.0868 1.3948 1.0863 1.3949 1.087 1.395 1.087 1.3948 1.086 1.3948 1.086 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 21 22 21 4 4 11 5 5 12 1 1 9 2 2 10 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 4 4 6 5 5 6 3 3 7 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 21 22 22 23 23 11 13 13 12 14 14 9 15 15 10 16 16 17 24 24 18 25 25 19 26 26 20 27 27 19 28 28 20 29 29 17 30 30 18 31 31 6 8 8 6 7 7 7 8 8 117.6239 117.1742 113.0509 113.3698 113.0469 121.2517 118.7497 119.9985 120.7071 118.2154 121.0775 120.9848 119.0181 119.9971 121.5201 119.0195 119.4604 120.0001 120.4837 119.5162 119.4541 120.8631 119.6828 120.0097 120.8772 119.1131 120.0082 120.8789 119.1128 120.0014 120.0034 119.9952 120.0114 119.9973 119.9913 119.9931 120.0132 119.9936 119.9885 120.0138 119.9976 116.3503 116.3744 127.2754 116.6867 116.6859 126.6274 116.6886 116.6817 126.6296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 9 9 22 22 10 10 22 22 21 21 23 23 22 22 23 23 21 21 4 4 13 13 4 4 11 11 5 5 14 14 5 5 12 12 1 1 9 9 2 2 10 10 9 9 24 24 10 10 25 25 11 11 26 26 12 12 27 27 13 13 28 28 14 14 29 29 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 21 21 10 10 22 22 21 21 22 22 22 22 23 23 21 21 23 23 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 11 13 6 8 12 14 6 7 4 8 5 7 5 6 3 8 4 6 3 7 1 15 1 15 17 24 17 24 2 16 2 16 18 25 18 25 19 26 19 26 20 27 20 27 19 28 19 28 20 29 20 29 17 30 17 30 18 31 18 31 15 30 15 30 16 31 16 31 -89.9949 89.9171 0.0009 179.9599 89.9991 -90.0703 -0.0065 179.9917 179.9733 0.0194 179.974 -0.0241 -179.9715 0.0266 -179.969 -0.0248 -179.9718 -0.0179 179.965 0.0208 -0.1145 179.9201 179.9746 0.0092 -179.9273 0.0783 -0.0142 179.9914 -0.1021 179.9253 179.9693 -0.0033 -179.9272 0.0198 0.0031 179.9501 -179.9703 0.1171 -0.0043 -179.9169 -179.967 -0.065 0.0063 179.9083 0.0142 179.9157 -179.9913 -0.0898 -0.0059 -179.9242 -179.9535 0.1281 0.0043 -179.9074 179.9184 0.0067 -0.0091 179.9026 -179.9128 -0.0012 -0.0092 179.9025 -179.9108 0.0009 0.0089 -179.9028 179.9272 0.0155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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 31 31 31 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= 13861 NPrTT= 69882 LenC2= 11925 LenP2D= 37364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.06D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00468 0.01955 0.02067 0.02127 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02160 0.02168 0.02174 0.02185 0.02196 0.02198 0.02222 0.02237 0.02304 0.02345 0.02420 0.02450 0.02479 0.04368 0.06582 0.08640 0.15712 0.15993 0.15999 0.16000 0.16000 0.16000 0.16002 0.16024 0.16666 0.22000 0.22008 0.22492 0.23033 0.24368 0.24486 0.24731 0.24861 0.24983 0.24995 0.24998 0.25000 0.25000 0.25037 0.25369 0.26696 0.27732 0.32644 0.33086 0.33748 0.35162 0.35177 0.35205 0.35253 0.35271 0.35274 0.35277 0.35479 0.41995 0.42355 0.42512 0.42777 0.45144 0.46469 0.46481 0.46486 0.46538 0.46872 0.46911 0.47427 0.48606 0.49404 0.50427 0.52074 0.52300 0.53121 0.56345 0.56646 0.57148 0.61930 RFO step: Lambda=-1.35647680D-06. 1 2 3 0.00186334 0.00000565 0.00000000 0.00000161 0.00000100 0.00000100 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 3.41991 3.42033 3.39960 2.70372 2.60129 2.70313 2.60133 2.56762 2.56761 2.57694 2.55477 2.57697 2.55462 2.66533 2.65868 2.66532 2.65882 2.66135 2.66130 2.66808 2.06747 2.66807 2.06747 2.67150 2.06716 2.67154 2.06715 2.67209 2.06809 2.67208 2.06809 2.06860 2.06859 2.08477 2.08536 1.99276 1.97363 1.97374 2.11053 2.06301 2.10457 2.11147 2.06238 2.10425 2.09582 2.09045 2.09691 2.09593 2.09011 2.09713 2.08570 2.07431 2.12316 2.08588 2.07416 2.12313 2.08473 2.08792 2.11051 2.08473 2.08791 2.11052 2.09431 2.08897 2.09990 2.09432 2.08894 2.09992 2.10001 2.08356 2.09960 2.09992 2.08358 2.09966 2.08790 1.99629 2.19862 2.08787 1.99622 2.19872 2.02705 2.02725 2.22889 -1.41152 1.83758 -0.09398 3.07509 1.40484 -1.84438 0.09463 -3.07471 -3.11818 -0.00751 3.11759 0.00723 -3.11477 -0.00299 3.14105 -0.00185 3.11558 0.00350 -3.14128 0.00162 0.08610 -3.05001 3.11763 -0.01848 3.05043 -0.08571 0.01596 -3.12018 -0.08549 3.05035 -3.11688 0.01896 -3.05066 0.08547 -0.01622 3.11991 -3.12715 0.00662 0.00897 -3.14044 3.12656 -0.00709 -0.00930 3.14024 -0.00413 3.14120 3.13185 -0.00600 0.00404 -3.14119 -3.13194 0.00602 0.00277 3.13758 -3.13089 0.00392 -0.00281 -3.13746 3.13073 -0.00392 -0.00520 -3.13995 3.13263 -0.00212 0.00545 3.14003 -3.13249 0.00210 0.00031 0.00025 -0.00011 -0.00003 -0.00006 0.00010 -0.00006 0.00021 0.00021 0.00002 0.00005 0.00003 0.00008 0.00006 -0.00004 0.00008 -0.00005 -0.00008 -0.00007 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00005 -0.00001 0.00000 0.00000 0.00009 0.00005 -0.00011 0.00001 -0.00001 0.00012 -0.00007 -0.00005 0.00008 -0.00005 -0.00003 -0.00004 -0.00001 0.00005 -0.00004 0.00002 0.00003 0.00001 -0.00006 0.00005 0.00000 -0.00006 0.00006 -0.00003 -0.00003 0.00006 -0.00003 -0.00004 0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 -0.00001 -0.00002 0.00003 -0.00007 -0.00003 0.00004 -0.00011 0.00008 0.00005 -0.00004 0.00011 -0.00006 0.00011 0.00006 -0.00011 -0.00014 0.00003 -0.00010 0.00007 0.00014 -0.00003 0.00011 -0.00007 0.00000 0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00034 0.00031 0.00040 0.00042 -0.00014 0.00036 -0.00008 0.00005 0.00001 0.00011 -0.00009 0.00012 -0.00008 -0.00015 -0.00005 -0.00013 -0.00006 -0.00005 -0.00005 0.00003 -0.00001 0.00003 0.00000 0.00003 -0.00003 0.00003 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00037 -0.00038 0.00005 -0.00008 -0.00008 -0.00024 0.00016 0.00009 -0.00022 0.00016 0.00007 -0.00014 0.00001 0.00012 -0.00014 0.00002 0.00012 -0.00015 0.00017 -0.00001 -0.00014 0.00015 -0.00001 -0.00017 0.00010 0.00008 -0.00016 0.00009 0.00007 0.00006 -0.00002 -0.00004 0.00006 -0.00002 -0.00004 0.00006 -0.00002 -0.00004 0.00005 -0.00002 -0.00003 0.00003 0.00009 -0.00004 0.00003 0.00006 -0.00002 -0.00010 -0.00011 0.00019 -0.00475 -0.00486 0.00411 0.00100 0.00456 0.00464 -0.00418 -0.00108 -0.00200 0.00150 0.00201 -0.00148 -0.00296 0.00038 -0.00192 0.00096 0.00294 -0.00040 0.00193 -0.00095 0.00050 0.00016 0.00062 0.00028 0.00009 0.00002 0.00000 -0.00007 -0.00051 -0.00020 -0.00060 -0.00029 -0.00002 0.00000 0.00005 0.00006 -0.00054 -0.00040 -0.00020 -0.00006 0.00051 0.00038 0.00020 0.00007 -0.00035 -0.00012 -0.00028 -0.00006 0.00030 0.00010 0.00028 0.00008 -0.00015 0.00004 -0.00030 -0.00011 0.00014 -0.00002 0.00027 0.00010 0.00043 0.00023 0.00020 0.00000 -0.00039 -0.00022 -0.00019 -0.00002 0.00060 0.00045 -0.00069 -0.00038 -0.00007 -0.00006 -0.00011 0.00029 0.00034 -0.00006 0.00019 -0.00008 0.00023 0.00025 -0.00001 0.00028 -0.00002 -0.00008 -0.00006 -0.00004 0.00005 -0.00004 0.00005 0.00000 0.00003 -0.00003 0.00003 -0.00005 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00043 0.00027 -0.00041 0.00004 -0.00001 0.00026 -0.00011 -0.00025 0.00011 -0.00006 -0.00014 -0.00013 0.00004 0.00009 -0.00013 0.00013 0.00000 0.00018 -0.00045 0.00027 0.00012 -0.00043 0.00031 0.00002 -0.00032 0.00029 0.00004 -0.00033 0.00029 -0.00002 -0.00004 0.00007 -0.00002 -0.00003 0.00006 -0.00002 -0.00004 0.00006 0.00001 -0.00004 0.00003 -0.00017 -0.00011 0.00029 -0.00015 -0.00007 0.00023 0.00009 0.00006 -0.00014 0.00030 0.00126 -0.00036 -0.00080 0.00055 -0.00040 0.00040 0.00077 -0.00048 0.00001 0.00048 0.00007 -0.00037 0.00002 0.00041 -0.00022 0.00030 -0.00017 -0.00034 0.00029 0.00028 0.00085 -0.00069 -0.00012 -0.00097 -0.00073 -0.00005 0.00019 -0.00037 -0.00082 0.00060 0.00015 0.00089 0.00078 -0.00005 -0.00016 0.00053 0.00021 -0.00004 -0.00036 -0.00041 -0.00014 0.00004 0.00030 0.00038 0.00006 0.00013 -0.00019 -0.00024 0.00000 -0.00013 0.00012 0.00038 -0.00030 0.00070 0.00002 -0.00033 0.00026 -0.00060 -0.00001 -0.00055 0.00014 -0.00023 0.00046 0.00044 -0.00016 0.00019 -0.00041 0.00094 0.00076 -0.00029 0.00004 -0.00020 0.00029 -0.00020 0.00035 0.00035 0.00004 0.00009 0.00005 0.00015 0.00010 -0.00006 0.00015 -0.00009 -0.00013 -0.00012 -0.00001 0.00004 -0.00001 0.00004 0.00002 0.00000 0.00000 0.00001 -0.00007 0.00000 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0.00004 -0.00039 0.00000 -0.00043 3.42085 3.42109 3.39931 2.70376 2.60109 2.70342 2.60113 2.56797 2.56796 2.57698 2.55487 2.57701 2.55477 2.66543 2.65862 2.66546 2.65873 2.66122 2.66118 2.66807 2.06751 2.66806 2.06751 2.67153 2.06716 2.67154 2.06715 2.67201 2.06809 2.67200 2.06809 2.06860 2.06859 2.08483 2.08525 1.99239 1.97358 1.97365 2.11055 2.06307 2.10441 2.11136 2.06248 2.10418 2.09555 2.09050 2.09711 2.09567 2.09026 2.09725 2.08573 2.07403 2.12342 2.08586 2.07388 2.12343 2.08458 2.08770 2.11088 2.08461 2.08767 2.11088 2.09435 2.08891 2.09992 2.09435 2.08889 2.09994 2.10005 2.08350 2.09962 2.09998 2.08352 2.09966 2.08777 1.99627 2.19887 2.08775 1.99622 2.19893 2.02705 2.02720 2.22894 -1.41597 1.83397 -0.09023 3.07529 1.40994 -1.84014 0.09085 -3.07502 -3.12067 -0.00600 3.12008 0.00582 -3.11810 -0.00259 3.13954 -0.00111 3.11882 0.00293 -3.13969 0.00096 0.08688 -3.04900 3.11756 -0.01832 3.04954 -0.08642 0.01590 -3.12006 -0.08637 3.04933 -3.11689 0.01882 -3.04979 0.08625 -0.01623 3.11981 -3.12717 0.00643 0.00873 -3.14086 3.12666 -0.00685 -0.00906 3.14062 -0.00410 3.14114 3.13170 -0.00624 0.00409 -3.14109 -3.13179 0.00621 0.00300 3.13732 -3.13049 0.00383 -0.00300 -3.13722 3.13040 -0.00382 -0.00532 -3.13957 3.13260 -0.00165 0.00549 3.13965 -3.13249 0.00167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000307 0.000061 0.008570 0.001865 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.219962e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 11 12 23 9 21 10 22 21 22 22 23 21 23 11 13 12 14 15 16 17 24 18 25 19 26 20 27 19 28 20 29 30 31 1.8097 1.81 1.799 1.4307 1.3765 1.4304 1.3766 1.3587 1.3587 1.3637 1.3519 1.3637 1.3518 1.4104 1.4069 1.4104 1.407 1.4083 1.4083 1.4119 1.0941 1.4119 1.0941 1.4137 1.0939 1.4137 1.0939 1.414 1.0944 1.414 1.0944 1.0947 1.0946 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 9 10 21 22 21 4 4 11 5 5 12 1 1 9 2 2 10 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 4 4 6 5 5 6 3 3 7 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 21 22 22 23 23 11 13 13 12 14 14 9 15 15 10 16 16 17 24 24 18 25 25 19 26 26 20 27 27 19 28 28 20 29 29 17 30 30 18 31 31 6 8 8 6 7 7 7 8 8 119.4487 119.4825 114.1769 113.0804 113.0867 120.9244 118.2017 120.583 120.9781 118.1659 120.5645 120.0816 119.7738 120.1439 120.0879 119.7546 120.1568 119.5021 118.8492 121.648 119.512 118.8407 121.6465 119.4464 119.6289 120.9232 119.4463 119.6285 120.9237 119.9952 119.6892 120.3152 119.9958 119.6874 120.3164 120.3216 119.3792 120.2981 120.3163 119.3806 120.3019 119.6281 114.3793 125.9715 119.6261 114.3749 125.9774 116.1414 116.1529 127.7057 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 21 21 9 9 22 22 10 10 22 22 21 21 23 23 22 22 23 23 21 21 4 4 13 13 4 4 11 11 5 5 14 14 5 5 12 12 1 1 9 9 2 2 10 10 9 9 24 24 10 10 25 25 11 11 26 26 12 12 27 27 13 13 28 28 14 14 29 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 21 21 10 10 22 22 21 21 22 22 22 22 23 23 21 21 23 23 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 11 13 6 8 12 14 6 7 4 8 5 7 5 6 3 8 4 6 3 7 1 15 1 15 17 24 17 24 2 16 2 16 18 25 18 25 19 26 19 26 20 27 20 27 19 28 19 28 20 29 20 29 17 30 17 30 18 31 18 31 15 30 15 30 16 31 16 -80.8741 105.2856 -5.3845 176.1894 80.4912 -105.675 5.4217 -176.1682 -178.6588 -0.4302 178.6245 0.4141 -178.4633 -0.1711 179.9687 -0.1062 178.5099 0.2004 -179.982 0.0929 4.933 -174.7528 178.6268 -1.059 174.7765 -4.9109 0.9143 -178.7731 -4.898 174.7724 -178.5841 1.0863 -174.7899 4.8973 -0.9296 178.7576 -179.1726 0.3791 0.5142 -179.9341 179.1389 -0.406 -0.5326 179.9224 -0.2364 179.9778 179.4419 -0.3439 0.2313 -179.9769 -179.4469 0.3449 0.1589 179.7701 -179.3869 0.2243 -0.1612 -179.7634 179.3777 -0.2245 -0.2981 -179.9057 179.4864 -0.1212 0.3121 179.9106 -179.4784 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,9,10,23,21,22,1,2,3,8,7,6,4,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2/rA:31ClClClOON2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s4;s5;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s4s6s8;s5s6s7;s3s7s8;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.509277 0.000000 6.640555 6.635971 0.000000 3.006441 5.461466 4.917602 0.000000 5.474527 3.006301 4.917576 4.626188 0.000000 3.745559 3.736005 4.389270 2.313573 2.313681 0.000000 5.507254 4.409404 2.604125 4.056419 2.313779 2.399514 0.000000 4.413262 5.498210 2.604066 2.313865 4.056416 2.399501 2.399546 0.000000 2.720002 5.260410 6.131778 1.363104 4.768070 2.610143 4.841349 3.551154 0.000000 5.265334 2.720501 6.141251 4.761484 1.378250 2.607921 3.561735 4.843614 4.501419 0.000000 1.724962 4.793411 6.902481 2.403424 5.135452 3.243379 5.483965 4.403735 1.394845 4.681615 0.000000 4.793834 1.724845 6.897176 5.120969 2.403422 3.231979 4.399480 5.473901 4.678618 1.387180 4.436083 0.000000 4.012687 6.008582 6.860192 2.373406 5.122000 3.222407 5.452334 4.363582 1.394943 4.681764 2.416009 5.051104 0.000000 6.012507 4.012633 6.855208 5.110851 2.373567 3.213698 4.360001 5.443782 4.683275 1.387707 5.055801 2.416062 4.440892 0.000000 2.693556 5.168563 8.194663 3.670011 5.789008 4.218684 6.557323 5.710025 2.415882 5.022912 1.394816 4.592793 2.789633 5.194132 0.000000 5.163148 2.693549 8.187977 5.770211 3.670112 4.205889 5.705235 6.544867 5.017368 2.402788 4.585676 1.394912 5.182439 2.789678 4.309082 0.000000 4.514595 6.312003 8.159213 3.650554 5.777240 4.202750 6.531050 5.679255 2.416083 5.023210 2.789791 5.189391 1.394907 4.597946 2.415906 4.939470 0.000000 6.310809 4.514439 8.152581 5.761202 3.650580 4.191815 5.674779 6.519637 5.021702 2.403074 5.187515 2.789752 4.589781 1.394805 4.945031 2.415865 4.313992 0.000000 3.994842 5.928438 8.753195 4.152717 6.083995 4.622757 7.020680 6.247898 2.789833 5.185316 2.416083 4.971847 2.416013 4.976876 1.394900 4.500325 1.394845 4.505937 0.000000 5.922935 3.994869 8.745935 6.064586 4.152843 4.610106 6.242994 7.007657 5.180545 2.774813 4.964292 2.416207 4.963234 2.416001 4.499748 1.394969 4.498697 1.394793 4.247886 0.000000 3.550611 4.752996 3.814085 1.383778 3.497098 1.339007 2.672640 1.338995 2.349906 3.945671 3.220060 4.492849 3.186487 4.471790 4.454955 5.417195 4.430899 5.399696 4.947698 5.816545 0.000000 4.766970 3.540393 3.820380 3.503343 1.375310 1.342730 1.342857 2.681107 3.951552 2.349980 4.507599 3.207658 4.484315 3.175611 5.432939 4.442758 5.413801 4.419618 5.832070 4.935708 2.236921 0.000000 5.274422 5.268199 1.708212 3.503570 3.503483 2.681058 1.342776 1.342820 4.586719 4.593895 5.349602 5.342675 5.310987 5.304941 6.585332 6.577017 6.554150 6.546333 7.108955 7.100254 2.236934 2.244283 0.000000 4.879533 6.634678 6.599856 2.614702 5.258536 3.427751 5.370600 4.247829 2.159875 4.985993 3.404109 5.609520 1.086778 4.593840 3.876383 5.856290 2.149554 4.892197 3.397587 5.525341 3.262476 4.550644 5.157163 0.000000 6.640360 4.877340 6.593501 5.250870 2.611836 3.420906 4.242509 5.362750 4.990119 2.156904 5.617486 3.402571 4.599815 1.086252 5.871053 3.875918 4.906468 2.150810 5.543321 3.398192 4.539476 3.251644 5.150364 4.492413 0.000000 2.848167 5.228856 8.909940 4.562343 6.373553 4.996776 7.246050 6.498855 3.406807 5.545692 2.164094 4.858756 3.876548 5.831127 1.087009 4.419773 3.394950 5.470700 2.145406 4.763890 5.284971 6.122151 7.323360 4.963257 6.621966 0.000000 5.219560 2.848240 8.902852 6.353212 4.562428 4.983889 6.493921 7.232820 5.538128 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74382 1.22403 0.97462 1.00943 1.09068 0.92370 1.79980 1.80231 1.78653 0.22694 0.22741 0.22811 0.89277 0.91714 0.72315 0.85577 0.95288 0.59537 0.74382 1.22403 0.97465 1.00937 1.09123 0.92293 1.79984 1.80234 1.78642 0.22692 0.22739 0.22811 0.89334 0.91775 0.72185 0.85542 0.95224 0.59345 0.74385 1.22399 0.97495 1.00897 1.10435 0.89121 1.78241 1.80489 1.80095 0.22808 0.22621 0.22728 0.67395 0.96151 0.90215 0.48938 0.93123 0.92016 1.13220 0.85943 0.94164 0.88783 1.04437 1.13971 1.30028 0.15366 0.31896 0.44380 1.13222 0.85941 0.94245 0.89148 1.04304 1.13902 1.29717 0.16121 0.31343 0.44304 1.15962 0.83033 0.88594 0.69733 1.14709 0.92059 0.91733 0.27423 -0.06803 0.31516 1.15967 0.83034 0.88828 0.71360 0.96861 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AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,9,10,23,21,22,1,2,3,8,7,6,4,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2/rA:31ClClClOON2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s4;s5;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s4s6s8;s5s6s7;s3s7s8;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.962378 0.000000 6.511935 6.508894 0.000000 3.073841 5.300933 4.985923 0.000000 5.314199 3.075181 4.985760 4.723853 0.000000 3.589306 3.579975 4.494692 2.364380 2.364367 0.000000 5.284702 4.272838 2.684619 4.095074 2.303023 2.425413 0.000000 4.275083 5.276309 2.684717 2.303076 4.094974 2.425368 2.427084 0.000000 2.797010 5.185530 6.300016 1.430748 4.986694 2.754796 4.989265 3.628747 0.000000 5.200785 2.797293 6.299888 4.987410 1.430433 2.755363 3.628647 4.989574 4.831670 0.000000 1.809736 4.644427 7.001474 2.471932 5.292513 3.314534 5.551312 4.423393 1.410430 4.939020 0.000000 4.655204 1.809961 7.000131 5.287120 2.472309 3.310335 4.422291 5.547983 4.931999 1.410424 4.629862 0.000000 4.112528 6.182231 7.163711 2.434951 5.606357 3.567520 5.810386 4.544883 1.406914 5.297961 2.447027 5.563015 0.000000 6.201826 4.112725 7.165391 5.613780 2.434285 3.573152 4.546256 5.814985 5.305446 1.406985 5.576950 2.446858 5.407771 0.000000 2.791016 5.232917 8.369950 3.755771 6.128938 4.412041 6.750016 5.788936 2.442881 5.474178 1.408325 4.994272 2.833567 5.910260 0.000000 5.244422 2.790930 8.368921 6.124690 3.755985 4.409159 5.788143 6.747539 5.468217 2.443010 4.995395 1.408297 5.896920 2.833470 4.960195 0.000000 4.629542 6.638624 8.507910 3.728947 6.403521 4.605153 6.966409 5.882637 2.435008 5.801161 2.819917 5.871458 1.411888 5.750724 2.452823 5.868202 0.000000 6.658636 4.629647 8.509497 6.410635 3.728481 4.609935 5.883803 6.970649 5.808602 2.435188 5.885881 2.819804 5.750782 1.411883 5.882838 2.452770 5.746867 0.000000 4.106361 6.214453 9.038615 4.238980 6.634562 4.953603 7.374096 6.402643 2.811636 5.878293 2.437100 5.606490 2.447238 5.988461 1.413699 5.414473 1.414007 5.809191 0.000000 6.230871 4.106389 9.039001 6.636281 4.238919 4.954730 6.402913 7.375152 5.879414 2.811888 5.615098 2.437090 5.981845 2.447237 5.422963 1.413716 5.801697 1.414002 5.516709 0.000000 3.420653 4.547332 3.925874 1.376544 3.559711 1.358727 2.719712 1.363672 2.424559 4.111422 3.234644 4.582482 3.382900 4.880455 4.541843 5.649819 4.648121 5.895521 5.114947 6.225670 0.000000 4.557898 3.416556 3.925759 3.559712 1.376563 1.358721 1.363656 2.719607 4.110860 2.424718 4.586779 3.232696 4.874510 3.385544 5.652989 4.540568 5.890118 4.650235 6.224344 5.115460 2.281326 0.000000 5.072365 5.067455 1.798989 3.506727 3.506710 2.695704 1.351928 1.351846 4.689516 4.689642 5.379841 5.377838 5.570160 5.572991 6.704664 6.703205 6.859654 6.862197 7.346314 7.346973 2.265575 2.265547 0.000000 4.955625 6.824347 6.928922 2.630108 5.767334 3.781847 5.768617 4.442769 2.159109 5.622460 3.428486 6.126832 1.094056 5.604096 3.927270 6.561296 2.193484 6.075696 3.449569 6.532641 3.467096 4.974442 5.447582 0.000000 6.845460 4.955872 6.931762 5.778984 2.629107 3.790427 4.445067 5.776082 5.634380 2.159081 6.143923 3.428318 5.609434 1.094057 6.577825 3.927174 6.081002 2.193466 6.543669 3.449559 4.983823 3.471259 5.452229 5.591743 0.000000 2.914513 5.240997 9.024592 4.636380 6.649381 5.131079 7.371705 6.532421 3.431197 5.917404 2.168692 5.190277 3.927391 6.440404 1.093894 5.002545 3.448997 6.291822 2.187359 5.597498 5.329613 6.274932 7.384098 5.020964 7.223349 0.000000 5.247886 2.914177 9.022697 6.641478 4.636713 5.126075 6.531025 7.367102 5.907116 3.431272 5.185924 2.168657 6.423407 3.927286 4.996397 1.093887 6.272852 3.448956 5.583323 2.187374 6.269132 5.327405 7.381380 7.204072 5.020860 4.797819 0.000000 5.723859 7.559228 9.259191 4.604530 7.098272 5.429484 7.727614 6.687208 3.425923 6.449254 3.914284 6.624361 2.172952 6.179688 3.445342 6.517171 1.094385 6.063217 2.181578 6.233153 5.496761 6.656561 7.640321 2.528063 6.405635 4.356559 6.967196 0.000000 7.581123 5.723963 9.261577 7.108782 4.603878 5.436117 6.688878 7.733852 6.460692 3.426062 6.642184 3.914172 6.184705 2.172928 6.535894 3.445318 6.068733 1.094387 6.245942 2.181588 6.664364 5.499663 7.644018 6.405054 2.528005 6.989751 4.356566 6.194398 0.000000 4.962394 6.886198 10.115314 5.333309 7.465725 5.950367 8.373920 7.489981 3.906280 6.571273 3.426273 6.200798 3.440935 6.568152 2.171449 5.773877 2.181619 6.166378 1.094655 5.752066 6.191327 7.177275 8.407553 4.360974 7.170542 2.512911 5.827810 2.518658 6.498768 0.000000 6.902231 4.962331 10.115747 7.467581 5.333245 5.951506 7.490260 8.375060 6.572594 3.906527 6.209364 3.426264 6.562066 3.440952 5.782682 2.171476 6.159252 2.181651 5.752467 1.094650 7.178672 6.191838 8.408252 7.160148 4.360986 5.842565 2.512955 6.486084 2.518734 5.780677 0.000000 0.2349836 0.1810062 0.1342526 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= 260 260 262 262 262 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 13861 NPrTT= 69882 LenC2= 11772 LenP2D= 36267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.20D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 260 260 260 260 260 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2269.39154634199 -2269.38229216902 0.009254172968 -2269.76334467674 -0.381052507718 -2269.75415168818 0.009192988551 -2269.81392056809 -0.059768879906 -2269.81926114849 -0.005340580402 -2269.81964357853 -0.000382430035 -2269.81969628658 -0.000052708056 -2269.81970162419 -0.000005337608 -2269.81960403875 0.000097585440 -2269.81960546123 -0.000001422483 -2269.81960503609 0.000000425141 -2269.81960591743 -0.000000881340 -2269.81960593916 -0.000000021722 -2269.81960594134 -0.000000002179 -2269.81960594185 -0.000000000509 -2269.81960594187 -0.000000000029 -2269.81960594183 0.000000000044 -2269.81960594 18 2.263493523253e+03 -1.003589665999e+04 3.161401244101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441077. IVT= 240552 IEndB= 240552 NGot= 939524096 MDV= 270034140 LenX= 270034140 LenY= 269960799 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.42405001e+00 -5.32479334e-02 -1.01753639e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.021039830 0.000109155 0.035499695 -0.021003405 0.000112897 0.034728774 -0.041243784 0.000223679 0.000374266 -0.049251317 0.005447929 0.001920855 -0.038664145 -0.007378294 0.001810968 0.004896054 -0.002016078 -0.000196675 -0.004493794 -0.014379272 -0.000295047 -0.006285673 0.013784408 -0.000324891 0.030967931 -0.002896613 -0.007336445 0.012611858 0.001615260 -0.006978125 0.014592841 0.001168187 -0.015455526 0.018945271 -0.001155290 -0.011229943 0.000998136 0.001547378 -0.009347029 0.004821226 -0.001560955 -0.012666078 0.009328872 0.000280709 0.005246503 0.010054834 -0.000256823 0.005759926 0.003411294 0.000653581 -0.010042734 0.004109997 -0.000639579 -0.011041937 0.009606699 -0.000804982 -0.000212566 0.009470553 0.000713074 -0.000049047 0.015037660 0.021096563 0.001510445 0.010371947 -0.014946036 0.001430425 0.018535969 -0.000770725 -0.000248221 -0.005957010 0.000108407 -0.002626779 -0.006041969 -0.000053278 -0.002603966 -0.000127014 0.000257354 0.006031760 -0.000056714 -0.000219583 0.006005723 0.002197077 0.000114490 -0.005618002 0.002278784 -0.000120124 -0.005587528 0.005985824 -0.000258135 0.000779201 0.005941831 0.000222699 0.000761999 0.049251317 0.012415055 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2269.84346539942 -2269.84367838198 -0.000212982559 -2269.84367515727 0.000003224712 -2269.84368839042 -0.000013233154 -2269.84368900519 -0.000000614770 -2269.84368861879 0.000000386396 -2269.84368935749 -0.000000738697 -2269.84368936324 -0.000000005749 -2269.84368936423 -0.000000000989 -2269.84368936446 -0.000000000234 -2269.84368936447 -0.000000000004 -2269.84368936 11 2.261951132158e+03 -9.914711921768e+03 3.101932775890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441077. IVT= 240552 IEndB= 240552 NGot= 939524096 MDV= 270034140 LenX= 270034140 LenY= 269960799 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= 36585 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.721580 -100.720914 -100.720898 -18.846421 -18.846392 -14.047374 -14.044056 -14.044050 -10.071433 -10.071418 -10.052964 -10.001522 -10.001489 -9.988824 -9.988802 -9.940379 -9.940372 -9.939276 -9.939265 -9.936602 -9.936600 -9.935861 -9.935859 -9.200567 -9.199780 -9.199764 -7.026731 -7.025846 -7.025833 -7.013150 -7.011663 -7.011647 -7.011254 -7.011237 -7.011235 -1.053180 -1.040756 -0.974513 -0.878433 -0.868877 -0.829731 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0.350013 0.357054 0.359484 0.360793 0.362004 0.370554 0.371942 0.374160 0.376102 0.381513 0.385921 0.391712 0.405059 0.411826 0.417296 0.425837 0.426483 0.441234 0.441923 0.448151 0.460110 0.477848 0.501509 0.509511 0.516706 0.529699 0.535095 0.552155 0.566091 0.571854 0.572338 0.577264 0.583484 0.588001 0.599079 0.607975 0.611404 0.614800 0.625903 0.657720 0.662539 0.668502 0.670721 0.676910 0.685013 0.697471 0.706939 0.713592 0.733726 0.751375 0.760840 0.768543 0.776414 0.780354 0.781345 0.806855 0.825489 0.847958 0.875063 0.888242 0.893331 0.903939 0.907308 0.911816 0.928505 0.935245 0.945360 0.973812 0.981005 1.014415 1.045132 1.050839 1.055018 1.080212 1.120572 1.141638 1.173568 1.176568 1.200777 1.212601 1.242193 1.247423 1.282804 1.334300 1.410856 1.428051 1.449901 1.483842 1.723483 1.804826 5.835845 5.859525 5.881324 5.888371 5.890617 5.897821 5.903130 5.914567 5.934593 8.792492 8.855941 8.869815 22.244925 22.263975 22.352398 22.389899 22.400283 22.489668 22.500277 22.535682 22.552162 22.604912 22.616589 22.625627 22.629474 22.740164 22.745390 31.444776 31.497168 31.497649 41.510004 41.535921 217.693680 217.766738 217.781935 137.016757 137.016836 137.016836 29.114564 29.114585 22.044193 22.044394 22.044847 15.956855 15.957332 15.956718 15.956028 15.956131 15.955300 15.955319 15.954909 15.954942 15.954521 15.954595 15.956057 15.956175 15.956097 15.956163 21.398103 21.398395 21.398380 20.478280 20.478910 20.478911 20.496952 20.497891 20.498011 20.498032 20.498040 20.499100 2.353389 2.545181 2.048024 2.196605 2.148855 1.960647 1.999601 2.793933 2.258966 2.260436 1.796663 1.793161 2.019847 2.022581 2.034087 2.065214 1.659002 1.635722 1.698474 1.924482 1.703652 1.742937 1.765413 1.327885 1.391162 1.432559 1.494101 1.384159 1.556652 2.083775 1.462996 1.579689 1.605180 1.765995 1.617564 1.646834 1.633986 1.404341 1.445726 1.750220 2.116881 1.521478 1.651400 1.763616 1.673968 1.736769 2.324070 2.367047 2.383453 2.415298 2.245612 2.114815 1.736746 1.562923 1.601766 1.897554 1.672630 1.810684 2.064912 2.103823 1.460381 1.619092 1.538249 1.627739 2.763054 2.710496 3.028137 2.442146 2.471192 2.859810 2.184420 1.863078 1.679136 1.496150 1.131959 1.177391 1.278951 1.259743 1.398179 1.339294 2.243952 2.467585 1.845610 1.358709 1.701342 1.388689 1.251122 1.974223 1.428268 1.525850 1.220482 1.745732 1.401645 1.453368 1.368856 2.010035 1.717420 1.328732 1.515841 1.317078 1.351497 1.783560 1.698207 1.554587 1.799830 2.000522 2.326886 1.864025 1.942410 1.644544 1.626420 1.852975 1.635954 1.942353 1.851972 2.477460 1.969797 1.603624 1.797761 1.623504 1.873657 1.857378 2.206382 2.107697 2.068429 2.188859 1.888393 1.944048 1.667146 1.976743 3.628585 2.021040 2.711611 2.254554 3.897011 2.240074 2.606256 2.310173 2.184756 2.164678 2.251837 2.273187 2.823786 3.186840 2.355950 2.544804 2.001840 2.110220 2.085744 2.935188 2.621068 2.826041 2.957928 2.408571 2.795400 2.558445 2.720443 2.636181 2.750733 2.651489 2.970357 2.448275 2.538237 2.388742 2.688584 2.679441 2.955291 2.841233 2.842290 2.862841 2.786890 3.016085 2.804520 2.880032 2.902848 2.822169 2.994532 2.971256 2.757270 3.077792 3.134504 3.257682 2.937753 2.751671 2.730978 2.901214 3.098626 2.682828 3.170782 3.460458 2.977339 3.625146 2.778504 3.921837 3.577260 3.526122 3.551794 3.532982 5.422509 5.456027 16.523449 16.516315 16.516035 16.582485 16.580502 16.556429 16.513725 16.517521 16.516875 34.858861 34.894716 34.903721 57.405029 57.405919 57.394111 57.400712 57.399656 57.405445 57.406526 57.406157 57.406457 57.393301 57.395304 57.395087 57.395825 57.382557 57.383286 80.075574 80.070977 80.068375 105.842212 105.841411 561.923036 562.002914 562.019381 2.261951132158D+03 PT3651.700S Fri May 5 12:28:32 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H 0.025539 0.028882 0.104472 -0.221866 -0.222466 -0.079598 0.086277 0.090156 0.544392 0.556306 -0.350430 -0.353406 -0.336962 -0.339067 -0.212329 -0.211793 -0.208764 -0.208334 -0.226238 -0.226859 0.066214 0.066319 -0.354924 0.254522 0.257188 0.258400 0.258926 0.238417 0.239089 0.238717 0.239220 0.00000 -14.04737 -14.04406 -14.04405 -10.07143 -10.07142 -10.05296 -10.00152 -10.00149 -9.98882 -9.98880 -9.94038 -9.94037 -9.93928 -9.93926 -9.93660 -9.93660 -9.93586 -9.93586 -9.20057 -9.19978 -9.19976 -7.02673 -7.02585 -7.02583 -7.01315 -7.01166 -7.01165 -7.01125 -7.01124 -7.01123 -1.05318 -1.04076 -0.97451 -0.87843 -0.86888 -0.82973 -0.82750 -0.78773 -0.78181 -0.78140 -0.71926 -0.71893 -0.69258 -0.69232 -0.64868 -0.64397 -0.58803 -0.58422 -0.57715 -0.57680 -0.55220 -0.53299 -0.51385 -0.47577 -0.47057 -0.46898 -0.45623 -0.44277 -0.42719 -0.42612 -0.42381 -0.40756 -0.40712 -0.40101 -0.39121 -0.38655 -0.37132 -0.36179 -0.35823 -0.35058 -0.34671 -0.34428 -0.34337 -0.34036 -0.31134 -0.30315 -0.29133 -0.28580 -0.28537 -0.28334 -0.27476 -0.27174 -0.26044 -0.25156 -0.24974 -0.24849 -0.23928 -0.23529 -0.10058 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180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22400 0.97500 1.00952 1.09285 0.92824 1.79876 1.80187 1.78660 0.22731 0.22758 0.22855 0.87574 0.90984 0.71810 0.86374 0.95097 0.64924 0.74384 1.22400 0.97500 1.00952 1.09283 0.92834 1.79881 1.80180 1.78662 0.22731 0.22758 0.22855 0.87645 0.90892 0.71825 0.86487 0.94951 0.64973 0.74386 1.22397 0.97519 1.00937 1.10246 0.90308 1.78116 1.80451 1.80127 0.22875 0.22666 0.22761 0.65045 0.95169 0.90212 0.53288 0.94908 0.94340 1.13230 0.85935 0.94674 0.90049 1.03394 1.12145 1.29279 0.19712 0.30481 0.44462 1.13230 0.85935 0.94670 0.90033 1.03607 1.11956 1.29275 0.19922 0.30267 0.44460 1.15966 0.83036 0.88352 0.71223 1.14112 0.90582 0.91613 0.28728 -0.08006 0.31612 1.15974 0.83030 0.89133 0.72993 0.95557 1.08667 0.89594 -0.04762 0.14048 0.28198 1.15974 0.83030 0.89131 0.72987 0.95363 1.08868 0.89594 -0.05115 0.14397 0.28198 1.17441 0.81395 0.77163 0.29640 0.72654 0.86516 0.94790 -0.07017 0.17786 -0.23089 1.17441 0.81395 0.77163 0.29615 0.72666 0.86539 0.94769 -0.06990 0.17691 -0.22988 1.17445 0.81390 0.74304 0.70730 0.91571 0.83746 0.79714 0.07484 0.24158 -0.01990 1.17445 0.81390 0.74304 0.70715 0.91593 0.83725 0.79704 0.07549 0.24053 -0.01959 1.17438 0.81408 0.75558 0.53934 0.92720 0.77428 0.91856 0.06023 0.22599 0.14259 1.17438 0.81408 0.75557 0.53949 0.92699 0.77487 0.91816 0.06104 0.22497 0.14291 1.17439 0.81409 0.75543 0.52074 0.89501 0.77412 0.94411 0.00680 0.21966 0.11111 1.17439 0.81409 0.75544 0.52074 0.89480 0.77468 0.94377 0.00783 0.21849 0.11128 1.17441 0.81418 0.75685 0.51795 0.90812 0.76435 0.93343 0.00359 0.23637 0.09688 1.17441 0.81418 0.75686 0.51791 0.90770 0.76515 0.93305 0.00370 0.23591 0.09723 1.17442 0.81418 0.75692 0.53183 0.94259 0.76134 0.89949 0.14489 0.23117 -0.03255 1.17442 0.81418 0.75692 0.53184 0.94217 0.76207 0.89919 0.14507 0.23046 -0.03198 1.17440 0.81428 0.79318 0.23049 0.88546 0.83373 0.79714 0.09319 0.11409 0.18090 1.17440 0.81428 0.79317 0.23051 0.88611 0.83305 0.79716 0.09511 0.11211 0.18093 1.17441 0.81424 0.77267 0.50607 0.84620 0.89067 0.78991 0.01282 0.28904 0.21980 0.50991 0.23006 0.50991 0.22997 0.51053 0.23073 0.51053 0.23075 0.51418 0.24695 0.51418 0.24693 0.51421 0.24768 0.51421 0.24766 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H -0.011756 -0.011954 0.042499 -0.233601 -0.233538 -0.072181 0.075684 0.075718 0.527215 0.527003 -0.285526 -0.285189 -0.332233 -0.332454 -0.215453 -0.215507 -0.206129 -0.206083 -0.224278 -0.224329 0.083141 0.083169 -0.315832 0.260023 0.260126 0.258733 0.258716 0.238874 0.238896 0.238114 0.238131 0.00000 3.02360639e+00 -1.81531949e-02 -1.11244175e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.6852 -0.0461 -2.8275 8.1890 -146.8071 -157.6442 -141.4202 -0.0432 -0.8742 0.0420 1.8167 -9.0204 7.2036 -0.0432 -0.8742 0.0420 217.5354 -2.4085 -115.9986 90.1662 -0.4456 -27.3614 42.7728 -0.5090 -56.4241 -0.0553 -5392.7514 -4347.0647 -1504.1990 3.5833 -4.4562 2.1869 -1.2057 -23.2928 -2.2747 -1582.7601 -1116.2330 -882.9742 -0.8940 -34.0972 1.2728 0 -2269.8436894 7.464E-9 1.181E-4 1.3506971,-6.7064283,5.3557313,-0.0321262,-0.6499431,0.0312301 C01 [X(C15H8Cl3N3O2)] 3.0236064 -0.0181532 -1.1124417 @ -0.000160419 -0.000034290 0.000261087 -0.000138292 0.000029337 0.000208616 0.000107496 0.000002527 -0.000078800 0.000023531 -0.000052040 0.000076439 -0.000111450 0.000030671 0.000115775 0.000334084 0.000000934 0.000188755 -0.000012027 -0.000076218 0.000003253 -0.000011108 0.000115935 0.000011587 -0.000140674 -0.000056839 0.000017577 0.000009261 0.000063225 -0.000048873 0.000355326 0.000074060 -0.000279502 0.000312896 -0.000070069 -0.000173065 0.000057703 0.000029153 0.000005901 0.000050056 -0.000025663 0.000007931 -0.000003848 -0.000003901 0.000027910 0.000006489 -0.000001902 -0.000001840 0.000020304 0.000012760 0.000071370 0.000020449 -0.000008736 0.000073842 -0.000051666 -0.000016848 -0.000077249 -0.000061745 0.000017191 -0.000064752 -0.000146298 0.000164094 -0.000379336 -0.000136912 -0.000165494 -0.000385034 -0.000118624 -0.000031447 0.000310028 -0.000047238 -0.000014008 0.000017191 -0.000050446 0.000017298 0.000018025 -0.000042628 0.000001077 0.000023902 -0.000043641 0.000000222 0.000026123 -0.000006295 -0.000009748 0.000000448 -0.000005861 0.000009164 0.000001754 -0.000005030 0.000011646 0.000011341 -0.000003391 -0.000012091 0.000009597 360.5383999999998 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,9,10,23,21,22,1,2,3,8,7,6,4,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2/rA:31ClClClOON2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s4;s5;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s4s6s8;s5s6s7;s3s7s8;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000035651 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H8Cl3N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.5383999999998 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,9,10,23,21,22,1,2,3,8,7,6,4,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2/rA:31ClClClOON2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s4;s5;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s4s6s8;s5s6s7;s3s7s8;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10497.inp" -scrdir="/scratch/" chk=000035651-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035651 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 35 35 35 16 16 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 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 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| 0.000391 0.000120 0.022724 0.007097 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.761163e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2280.9842933456 270 620 270 93 93 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,9,10,23,21,22,1,2,3,8,7,6,4,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2/rA:31ClClClOON2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s4;s5;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s4s6s8;s5s6s7;s3s7s8;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.962379 0.000000 6.511936 6.508894 0.000000 3.073841 5.300933 4.985923 0.000000 5.314199 3.075180 4.985760 4.723853 0.000000 3.589306 3.579975 4.494693 2.364381 2.364366 0.000000 5.284702 4.272838 2.684619 4.095074 2.303023 2.425413 0.000000 4.275082 5.276309 2.684717 2.303076 4.094974 2.425369 2.427084 0.000000 2.797009 5.185531 6.300016 1.430747 4.986694 2.754796 4.989265 3.628747 0.000000 5.200785 2.797292 6.299888 4.987409 1.430433 2.755362 3.628647 4.989574 4.831670 0.000000 1.809736 4.644427 7.001474 2.471931 5.292512 3.314534 5.551311 4.423392 1.410430 4.939020 0.000000 4.655205 1.809961 7.000131 5.287120 2.472309 3.310334 4.422291 5.547984 4.931999 1.410424 4.629862 0.000000 4.112528 6.182231 7.163711 2.434950 5.606356 3.567520 5.810386 4.544883 1.406914 5.297960 2.447026 5.563015 0.000000 6.201826 4.112725 7.165392 5.613780 2.434286 3.573152 4.546256 5.814985 5.305447 1.406986 5.576951 2.446858 5.407771 0.000000 2.791016 5.232918 8.369950 3.755771 6.128938 4.412042 6.750016 5.788936 2.442881 5.474178 1.408325 4.994272 2.833567 5.910261 0.000000 5.244422 2.790929 8.368922 6.124689 3.755985 4.409159 5.788143 6.747538 5.468216 2.443010 4.995395 1.408296 5.896919 2.833471 4.960195 0.000000 4.629541 6.638624 8.507910 3.728946 6.403520 4.605152 6.966409 5.882637 2.435008 5.801160 2.819917 5.871458 1.411887 5.750724 2.452823 5.868201 0.000000 6.658637 4.629647 8.509498 6.410635 3.728481 4.609935 5.883804 6.970650 5.808603 2.435189 5.885881 2.819804 5.750782 1.411883 5.882839 2.452770 5.746867 0.000000 4.106362 6.214454 9.038615 4.238980 6.634562 4.953603 7.374096 6.402643 2.811636 5.878293 2.437101 5.606490 2.447237 5.988461 1.413699 5.414473 1.414006 5.809192 0.000000 6.230871 4.106389 9.039002 6.636281 4.238920 4.954730 6.402914 7.375153 5.879415 2.811889 5.615098 2.437090 5.981845 2.447237 5.422963 1.413717 5.801696 1.414002 5.516709 0.000000 3.420653 4.547332 3.925874 1.376544 3.559710 1.358727 2.719712 1.363672 2.424559 4.111422 3.234643 4.582482 3.382899 4.880455 4.541843 5.649818 4.648120 5.895521 5.114947 6.225670 0.000000 4.557898 3.416556 3.925759 3.559712 1.376563 1.358721 1.363656 2.719607 4.110860 2.424718 4.586779 3.232697 4.874510 3.385545 5.652989 4.540568 5.890117 4.650236 6.224344 5.115460 2.281325 0.000000 5.072365 5.067456 1.798989 3.506728 3.506710 2.695705 1.351928 1.351846 4.689516 4.689642 5.379841 5.377838 5.570160 5.572991 6.704665 6.703205 6.859653 6.862198 7.346314 7.346974 2.265575 2.265547 0.000000 4.955625 6.824347 6.928922 2.630107 5.767334 3.781847 5.768617 4.442769 2.159109 5.622459 3.428486 6.126831 1.094056 5.604096 3.927270 6.561295 2.193484 6.075696 3.449569 6.532641 3.467095 4.974441 5.447582 0.000000 6.845460 4.955872 6.931762 5.778985 2.629108 3.790427 4.445067 5.776083 5.634380 2.159082 6.143923 3.428318 5.609434 1.094057 6.577826 3.927174 6.081001 2.193466 6.543669 3.449559 4.983822 3.471259 5.452229 5.591743 0.000000 2.914513 5.240997 9.024592 4.636380 6.649381 5.131079 7.371705 6.532421 3.431197 5.917403 2.168693 5.190276 3.927390 6.440404 1.093894 5.002544 3.448997 6.291823 2.187359 5.597498 5.329613 6.274932 7.384099 5.020965 7.223349 0.000000 5.247886 2.914177 9.022698 6.641478 4.636713 5.126075 6.531025 7.367102 5.907116 3.431272 5.185924 2.168657 6.423407 3.927287 4.996397 1.093887 6.272852 3.448957 5.583323 2.187375 6.269132 5.327406 7.381380 7.204072 5.020861 4.797819 0.000000 5.723859 7.559228 9.259191 4.604530 7.098272 5.429485 7.727615 6.687209 3.425924 6.449255 3.914284 6.624361 2.172952 6.179688 3.445342 6.517171 1.094386 6.063218 2.181578 6.233153 5.496761 6.656561 7.640322 2.528063 6.405635 4.356560 6.967197 0.000000 7.581123 5.723962 9.261578 7.108781 4.603878 5.436117 6.688878 7.733852 6.460693 3.426062 6.642184 3.914171 6.184705 2.172928 6.535894 3.445318 6.068733 1.094386 6.245942 2.181588 6.664364 5.499663 7.644018 6.405054 2.528005 6.989751 4.356566 6.194399 0.000000 4.962394 6.886198 10.115314 5.333309 7.465725 5.950368 8.373920 7.489981 3.906281 6.571273 3.426273 6.200797 3.440936 6.568153 2.171450 5.773877 2.181620 6.166379 1.094656 5.752066 6.191327 7.177275 8.407554 4.360975 7.170542 2.512912 5.827810 2.518659 6.498768 0.000000 6.902231 4.962331 10.115747 7.467580 5.333245 5.951505 7.490260 8.375060 6.572594 3.906527 6.209364 3.426264 6.562065 3.440952 5.782682 2.171477 6.159252 2.181651 5.752467 1.094649 7.178671 6.191838 8.408253 7.160148 4.360986 5.842565 2.512956 6.486084 2.518733 5.780676 0.000000 C15H8Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,9,10,23,21,22,1,2,3,8,7,6,4,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2/rA:31ClClClOON2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s4;s5;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s4s6s8;s5s6s7;s3s7s8;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2349835 0.1810062 0.1342526 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= 13861 NPrTT= 69882 LenC2= 11772 LenP2D= 36267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.20D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 260 260 260 260 260 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2269.45111696833 -2269.41423835481 0.036878613521 -2269.78183020836 -0.367591853551 -2269.76493153972 0.016898668639 -2269.83641206550 -0.071480525781 -2269.84305223503 -0.006640169529 -2269.84362677030 -0.000574535275 -2269.84367506788 -0.000048297576 -2269.84368363143 -0.000008563552 -2269.84368636880 -0.000002737374 -2269.84368662632 -0.000000257521 -2269.84368674369 -0.000000117362 -2269.84368736597 -0.000000622280 -2269.84368739040 -0.000000024436 -2269.84368739201 -0.000000001608 -2269.84368739225 -0.000000000243 -2269.84368739212 0.000000000133 -2269.84368739227 -0.000000000148 -2269.84368739 18 2.261951114714e+03 -9.914711805280e+03 3.101932709828e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441513. IVT= 240988 IEndB= 240988 NGot= 939524096 MDV= 270033704 LenX= 270033704 LenY= 269960363 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= 36585 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679210088. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.71D-14 1.04D-09 XBig12= 5.50D+02 8.95D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.71D-14 1.04D-09 XBig12= 2.06D+02 3.28D+00. 93 vectors produced by pass 2 Test12= 1.71D-14 1.04D-09 XBig12= 1.04D+00 2.14D-01. 93 vectors produced by pass 3 Test12= 1.71D-14 1.04D-09 XBig12= 1.89D-03 5.01D-03. 89 vectors produced by pass 4 Test12= 1.71D-14 1.04D-09 XBig12= 1.12D-06 9.81D-05. 26 vectors produced by pass 5 Test12= 1.71D-14 1.04D-09 XBig12= 1.72D-10 1.80D-06. 3 vectors produced by pass 6 Test12= 1.71D-14 1.04D-09 XBig12= 3.61D-14 3.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 490 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.528 -0.088 151.538 18.395 -0.410 188.630 535.982 -0.180 269.489 41.752 -1.110 398.818 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3269.900S Fri May 5 12:42:27 2017 -100.72158 -100.72091 -100.72090 -18.84642 -18.84639 -14.04737 -14.04406 -14.04405 -10.07143 -10.07142 -10.05296 -10.00152 -10.00149 -9.98882 -9.98881 -9.94038 -9.94037 -9.93928 -9.93926 -9.93660 -9.93660 -9.93586 -9.93586 -9.20057 -9.19978 -9.19977 -7.02673 -7.02585 -7.02583 -7.01315 -7.01166 -7.01165 -7.01125 -7.01124 -7.01124 -1.05318 -1.04076 -0.97451 -0.87843 -0.86888 -0.82973 -0.82750 -0.78773 -0.78181 -0.78140 -0.71926 -0.71893 -0.69258 -0.69232 -0.64868 -0.64397 -0.58803 -0.58422 -0.57715 -0.57680 -0.55220 -0.53299 -0.51385 -0.47577 -0.47057 -0.46898 -0.45623 -0.44277 -0.42719 -0.42612 -0.42381 -0.40756 -0.40712 -0.40100 -0.39121 -0.38655 -0.37132 -0.36179 -0.35823 -0.35058 -0.34672 -0.34428 -0.34337 -0.34036 -0.31134 -0.30315 -0.29133 -0.28580 -0.28537 -0.28334 -0.27476 -0.27174 -0.26044 -0.25156 -0.24974 -0.24849 -0.23928 -0.23530 -0.10058 -0.09338 -0.06864 -0.06615 -0.06466 -0.06385 -0.03804 -0.03462 -0.02380 0.03448 0.05955 0.06326 0.06878 0.06891 0.09643 0.10442 0.11134 0.11430 0.11834 0.12203 0.12611 0.13169 0.13689 0.15640 0.16372 0.17385 0.18488 0.18786 0.19364 0.20511 0.21388 0.21571 0.22300 0.23366 0.23778 0.24688 0.25114 0.25175 0.27087 0.28095 0.28751 0.29447 0.29724 0.30092 0.31632 0.31695 0.31967 0.33002 0.33441 0.33611 0.34137 0.34448 0.35001 0.35705 0.35949 0.36079 0.36200 0.37056 0.37194 0.37416 0.37610 0.38151 0.38592 0.39172 0.40506 0.41182 0.41729 0.42584 0.42648 0.44123 0.44192 0.44815 0.46010 0.47785 0.50151 0.50951 0.51671 0.52970 0.53510 0.55215 0.56609 0.57185 0.57234 0.57727 0.58348 0.58800 0.59908 0.60797 0.61140 0.61480 0.62590 0.65772 0.66254 0.66850 0.67072 0.67691 0.68501 0.69747 0.70694 0.71359 0.73373 0.75137 0.76085 0.76854 0.77641 0.78035 0.78134 0.80685 0.82549 0.84796 0.87506 0.88824 0.89333 0.90394 0.90730 0.91182 0.92850 0.93524 0.94536 0.97381 0.98101 1.01442 1.04513 1.05084 1.05502 1.08021 1.12057 1.14163 1.17357 1.17656 1.20077 1.21260 1.24219 1.24742 1.28280 1.33428 1.41085 1.42805 1.44990 1.48384 1.72349 1.80483 5.83584 5.85953 5.88132 5.88837 5.89062 5.89782 5.90314 5.91458 5.93459 8.79249 8.85594 8.86981 22.24493 22.26398 22.35240 22.38990 22.40028 22.48967 22.50028 22.53568 22.55216 22.60491 22.61659 22.62563 22.62947 22.74016 22.74539 31.44478 31.49717 31.49765 41.51000 41.53592 217.69368 217.76674 217.78193 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H -0.011756 -0.011958 0.042496 -0.233598 -0.233533 -0.072165 0.075697 0.075734 0.527234 0.527018 -0.285559 -0.285184 -0.332225 -0.332450 -0.215444 -0.215524 -0.206133 -0.206089 -0.224276 -0.224329 0.083124 0.083132 -0.315826 0.260019 0.260125 0.258733 0.258721 0.238873 0.238896 0.238114 0.238132 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl O O N N N C C C C C C C C C C C C C C C -0.011756 -0.011958 0.042496 -0.233598 -0.233533 -0.072165 0.075697 0.075734 0.527234 0.527018 -0.285559 -0.285184 -0.072207 -0.072326 0.043289 0.043197 0.032740 0.032807 0.013838 0.013803 0.083124 0.083132 -0.315826 0.00000 -3.00967365e+00 5.41118329e-03 -1.14966388e+00 2.87527870e+02 -8.81909608e-02 1.51538212e+02 1.83954392e+01 -4.10151147e-01 1.88629620e+02 -8.5610 -4.5247 -3.1762 -0.0003 0.0018 0.0027 3.9156 21.9243 29.9253 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.8649 21.8896 29.8918 34.0969 41.8947 64.6714 126.5580 137.9938 144.8258 155.9733 174.0336 177.6641 205.4480 241.1769 243.1038 267.9227 273.2761 352.1509 370.8153 422.5084 431.2240 441.1206 448.1205 466.0741 467.0830 495.9479 513.5637 585.5905 594.7980 621.4513 643.2895 645.8735 663.4559 669.9683 681.4751 715.4042 716.1789 759.9466 765.4370 773.7376 788.1866 813.5068 859.8433 861.5466 883.5809 911.6579 943.2366 944.8629 982.5320 983.1617 995.5949 1017.8458 1021.2853 1034.3983 1034.8452 1121.2427 1122.5026 1169.1176 1169.3498 1186.1413 1191.1708 1226.7693 1227.8025 1254.4044 1255.5092 1294.4745 1375.3922 1376.0123 1384.5040 1426.3085 1427.0275 1448.1484 1448.3427 1464.1642 1464.9502 1590.3620 1591.3661 1593.6860 1594.0298 3145.0829 3145.1469 3158.4574 3158.6084 3170.4330 3170.6182 3180.8351 3180.9843 8.2196 11.4470 6.2192 11.4812 11.0743 6.2145 5.2748 13.8515 6.1413 13.1116 13.0909 14.2334 8.7221 12.3629 7.6695 5.9517 10.7740 9.6828 9.5037 7.0302 5.8294 4.5769 4.3136 7.6487 7.4527 5.0885 4.7711 8.8409 7.5441 6.2906 6.4229 11.8942 7.0949 6.6574 11.4511 3.5258 3.7409 1.3522 1.3872 6.6588 12.0248 5.8151 1.4563 1.4002 13.5184 10.9310 1.3859 1.3746 1.3435 1.3276 9.9607 5.8203 5.0015 2.4087 2.2977 1.5563 1.5697 1.0963 1.0896 3.1913 3.0282 7.3442 10.1764 1.4444 1.4922 12.3371 11.2316 11.1649 12.3298 2.2928 2.2377 4.2209 4.0429 4.3401 3.9789 6.8483 6.9136 7.4029 7.3295 1.0861 1.0861 1.0906 1.0906 1.0953 1.0953 1.1009 1.1009 0.0001 0.0032 0.0033 0.0079 0.0115 0.0153 0.0498 0.1554 0.0759 0.1879 0.2336 0.2647 0.2169 0.4237 0.2671 0.2517 0.4741 0.7075 0.7699 0.7394 0.6387 0.5247 0.5104 0.9789 0.9580 0.7374 0.7414 1.7862 1.5725 1.4314 1.5660 2.9233 1.8400 1.7606 3.1333 1.0632 1.1305 0.4601 0.4789 2.3487 4.4014 2.2674 0.6344 0.6123 6.2182 5.3527 0.7265 0.7230 0.7642 0.7561 5.8171 3.5527 3.0736 1.5185 1.4497 1.1528 1.1653 0.8829 0.8778 2.6454 2.5316 6.5121 9.0386 1.3391 1.3858 12.1800 12.5183 12.4552 13.9249 2.7482 2.6848 5.2154 4.9967 5.4819 5.0310 10.2053 10.3156 11.0779 10.9728 6.3295 6.3298 6.4104 6.4110 6.4869 6.4875 6.5629 6.5636 0.3236 0.3049 0.1508 0.2432 0.0345 1.5888 0.0039 0.1474 0.3710 0.3247 0.0779 0.7507 0.6722 0.8135 0.7238 0.1479 3.8504 0.9285 5.1323 6.6629 5.0679 0.9789 6.4038 3.0181 11.6732 1.3301 0.6899 7.8221 5.9915 2.7533 0.9313 1.7552 25.7232 2.4007 0.0107 0.3004 11.7512 155.2859 8.8822 10.8168 14.8350 7.8388 1.1379 0.1805 11.3103 206.3878 2.3778 0.1256 0.6600 0.0780 59.0742 21.0550 55.1152 70.4100 43.8299 0.9505 6.9388 5.2349 11.3348 161.6828 335.6299 4.8494 125.2281 9.0706 1.7285 423.4677 12.4013 1.1646 157.5696 140.5487 22.7133 866.5371 476.8428 227.9600 97.4783 0.7034 9.9850 0.0495 1.9964 0.1723 2.8362 2.0078 15.5752 0.3430 9.3208 2.4223 15.2658 17 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.18 0.14 -0.04 0.18 0.14 0.04 0.00 0.01 0.00 0.02 -0.03 0.07 -0.02 -0.03 -0.07 0.00 -0.03 0.00 -0.01 -0.01 -0.05 0.01 -0.01 0.05 0.02 -0.04 -0.02 -0.02 -0.04 0.02 -0.06 0.03 -0.07 0.06 0.03 0.07 0.10 -0.12 -0.04 -0.10 -0.12 0.04 -0.06 0.02 -0.16 0.06 0.02 0.16 0.11 -0.14 -0.13 -0.11 -0.14 0.13 0.02 -0.06 -0.19 -0.02 -0.06 0.18 0.01 -0.02 0.04 -0.01 -0.02 -0.04 0.00 0.00 0.00 0.17 -0.18 0.01 -0.17 -0.18 -0.01 -0.13 0.08 -0.20 0.13 0.08 0.20 0.17 -0.20 -0.15 -0.17 -0.20 0.14 0.03 -0.07 -0.25 -0.03 -0.07 0.25 0.14 0.19 -0.16 -0.14 0.19 0.15 0.00 -0.08 0.00 -0.01 -0.02 -0.23 0.01 -0.02 0.22 0.00 -0.02 0.00 0.01 -0.04 0.13 -0.01 -0.04 -0.13 -0.01 -0.03 -0.12 0.01 -0.03 0.12 0.06 0.07 -0.08 -0.06 0.06 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