Gaussian 09 GINC-KIMIK2131 CBGUSER 000076176 EM64L-G09RevD.01 9-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 483.77589999999987 0 1 AuxInfo=1/0/N:19,21,20,22,23,24,15,17,16,18,12,13,14,7,8,3,5,4,6,1,2,10,11,9/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(14,15)(16,17,18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,24.1/rA:28ClClClClClClClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;s1;s2;s10;s11;s9s10s11;s3s12;s4s13;s5s12;s6s13;s15;s16;s17;s18;s7s19s21;s8s20s22;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4607.inp" -scrdir="/scratch/" chk=000076176.chk nprocshared=8 mem=31GB #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 000076176 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 35 35 35 35 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 3 4 5 6 7 8 9 10 10 11 11 12 12 13 13 15 16 17 18 19 19 20 20 21 21 22 22 10 11 15 16 17 18 23 24 14 12 14 13 14 15 17 16 18 19 20 21 22 23 25 24 26 23 27 24 28 1.7698 1.7483 1.7285 1.7286 1.7285 1.7286 1.7211 1.7211 1.2376 1.4012 1.4333 1.4327 1.4083 1.3949 1.395 1.3794 1.3795 1.3951 1.395 1.3949 1.3949 1.3947 1.0881 1.3948 1.0881 1.3949 1.0881 1.3948 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 12 2 2 13 10 10 15 11 11 16 9 9 10 3 3 12 4 4 13 5 5 12 6 6 13 15 15 23 16 16 24 17 17 23 18 18 24 7 7 19 8 8 20 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 14 14 13 14 14 15 17 17 16 18 18 10 11 11 12 19 19 13 20 20 12 21 21 13 22 22 23 25 25 24 26 26 23 27 27 24 28 28 19 21 21 20 22 22 122.4045 115.2065 122.389 122.4493 115.1094 122.4413 119.9963 120.005 119.9988 118.8669 118.8719 122.2612 121.1575 121.2055 117.5186 121.7128 118.29 119.9972 122.8487 118.2878 118.8635 121.7108 118.2965 119.9927 122.8393 118.2928 118.8679 120.0025 120.1256 119.872 120.0051 120.1271 119.8679 120.0082 120.1208 119.871 120.0027 120.1291 119.8682 119.9913 120.0081 120.0006 119.9929 120.0074 119.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 14 14 1 1 12 12 2 2 14 14 2 2 13 13 10 10 17 17 10 10 15 15 11 11 18 18 11 11 16 16 3 3 12 12 4 4 13 13 5 5 12 12 6 6 13 13 15 15 25 25 16 16 26 26 17 17 27 27 18 18 28 28 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 15 17 15 17 9 11 9 11 16 18 16 18 9 10 9 10 3 19 3 19 5 21 5 21 4 20 4 20 6 22 6 22 23 25 23 25 24 26 24 26 23 27 23 27 24 28 24 28 7 21 7 21 8 22 8 22 7 19 7 19 8 20 8 20 -89.9941 90.0319 90.0079 -89.9661 153.9086 -30.0008 -26.0933 149.9973 -89.9957 90.0408 90.0016 -89.9619 146.0866 -30.0021 -33.9109 150.0004 0.0327 -179.9641 -179.9933 0.0099 -0.0449 179.9568 179.9811 -0.0172 0.0366 -179.966 179.9988 -0.0038 -0.0539 179.9565 179.9839 -0.0056 179.9966 0.0003 -0.0065 179.9972 -179.996 -0.0036 0.0065 179.9989 -179.9772 0.0109 0.0211 -179.9908 -179.9776 0.0089 0.0124 179.999 -179.991 0.0104 0.0053 -179.9933 -179.9998 0.0003 0.0077 -179.9922 179.9837 -0.0177 -0.0044 179.9942 179.9902 -0.0099 0.0036 -179.9964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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= 17020 NPrTT= 80708 LenC2= 12603 LenP2D= 36248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.05D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00523 0.01107 0.01390 0.01609 0.01876 0.01988 0.02006 0.02026 0.02154 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02161 0.02171 0.02177 0.02205 0.02217 0.02264 0.02334 0.03156 0.05066 0.15968 0.16000 0.16000 0.16002 0.17782 0.21060 0.23505 0.23506 0.23521 0.23726 0.24118 0.24518 0.24901 0.24986 0.24998 0.25000 0.25000 0.25000 0.25009 0.25219 0.25310 0.25487 0.26169 0.26729 0.29379 0.30107 0.32464 0.32661 0.32688 0.33023 0.33444 0.35032 0.35038 0.35039 0.35043 0.37569 0.40560 0.42074 0.42648 0.42738 0.42840 0.43502 0.45541 0.46383 0.46458 0.46473 0.46493 0.47201 0.47597 0.48946 0.50309 0.60607 0.79648 RFO step: Lambda=-1.03555715D-07. 1 2 3 0.00164324 0.00000103 0.00000000 0.00000103 0.00000087 0.00000087 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.53368 3.53526 3.40524 3.40541 3.40791 3.40776 3.42313 3.42303 2.39777 2.68096 2.64338 2.68101 2.64342 2.68952 2.68696 2.68962 2.68691 2.65598 2.65589 2.65904 2.65905 2.66255 2.06356 2.66262 2.06356 2.66071 2.06346 2.66066 2.06340 1.97848 2.13285 2.10685 1.97727 2.13190 2.10673 2.13851 2.09990 2.04467 2.13818 2.10022 2.04468 2.09749 2.09740 2.08830 2.08199 2.06687 2.13432 2.08204 2.06669 2.13445 2.08163 2.06714 2.13434 2.08179 2.06717 2.13415 2.05715 2.10946 2.11657 2.05702 2.10948 2.11668 2.05676 2.10922 2.11720 2.05696 2.10910 2.11712 2.07137 2.07280 2.13902 2.07153 2.07268 2.13898 -1.37573 1.75066 1.39435 -1.76245 2.60475 -0.53663 -0.13201 3.00979 -1.37838 1.74758 1.38532 -1.77190 2.60499 -0.53682 -0.12479 3.01659 -0.00209 -3.14149 -3.12893 0.01486 0.01176 3.13984 3.13895 -0.01617 -0.00065 -3.14050 -3.12708 0.01626 0.01119 3.13941 3.13797 -0.01700 3.13618 -0.00873 -0.00759 3.13069 3.13489 -0.00947 -0.00844 3.13038 3.13831 -0.00324 0.01013 -3.13142 3.13821 -0.00308 0.00989 -3.13141 -3.14109 0.00099 0.00383 -3.13727 -3.14134 0.00068 0.00303 -3.13813 3.13986 -0.00222 -0.00177 3.13933 3.14064 -0.00138 -0.00125 3.13992 -0.00003 -0.00006 0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00014 -0.00004 -0.00005 -0.00002 0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00003 0.00000 -0.00004 0.00004 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00008 -0.00009 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00001 -0.00006 0.00003 -0.00003 0.00003 0.00005 -0.00019 0.00004 0.00004 0.00000 0.00016 0.00003 -0.00008 0.00008 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00005 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00009 -0.00008 -0.00004 0.00004 0.00001 0.00000 0.00002 -0.00002 0.00013 0.00014 -0.00026 0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00051 -0.00035 -0.00050 -0.00033 0.00043 0.00019 0.00041 0.00017 -0.00013 0.00020 -0.00004 0.00029 -0.00054 -0.00030 -0.00062 -0.00039 0.00021 0.00025 0.00005 0.00008 -0.00022 -0.00020 -0.00007 -0.00004 0.00020 0.00036 -0.00012 0.00003 -0.00033 -0.00030 -0.00002 0.00001 -0.00002 -0.00009 -0.00005 -0.00013 0.00012 -0.00003 -0.00003 -0.00018 -0.00001 -0.00003 -0.00004 -0.00006 -0.00002 -0.00007 -0.00005 -0.00010 -0.00003 -0.00003 0.00005 0.00005 -0.00007 -0.00001 0.00007 0.00013 0.00007 0.00007 0.00010 0.00010 0.00011 0.00005 0.00016 0.00010 -0.00007 -0.00019 0.00001 -0.00001 0.00002 0.00006 0.00003 0.00006 -0.00014 -0.00008 -0.00006 -0.00004 0.00008 -0.00007 0.00006 -0.00004 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00013 -0.00010 -0.00001 0.00007 -0.00018 -0.00003 -0.00015 0.00013 0.00001 0.00005 -0.00005 0.00000 0.00004 0.00025 -0.00028 -0.00010 0.00009 0.00001 -0.00004 0.00004 0.00001 0.00003 -0.00005 0.00001 0.00001 -0.00004 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00006 0.00003 0.00003 -0.00007 0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00005 0.00001 0.00004 -0.00046 -0.00057 -0.00116 -0.00127 -0.00061 -0.00040 0.00015 0.00037 0.00095 0.00079 0.00053 0.00037 -0.00023 -0.00045 0.00017 -0.00005 0.00008 0.00008 0.00018 0.00018 0.00005 0.00010 -0.00005 0.00000 0.00010 -0.00015 0.00026 0.00001 0.00014 0.00003 -0.00002 -0.00012 -0.00025 -0.00005 -0.00025 -0.00005 -0.00018 -0.00008 0.00007 0.00017 -0.00005 0.00009 -0.00009 0.00005 0.00006 0.00001 0.00016 0.00011 -0.00002 0.00015 -0.00022 -0.00006 0.00002 -0.00003 -0.00009 -0.00013 0.00019 0.00002 0.00005 -0.00012 -0.00013 -0.00008 -0.00008 -0.00004 -0.00008 -0.00025 0.00001 -0.00007 0.00005 0.00003 0.00006 0.00012 -0.00033 -0.00005 -0.00002 -0.00004 0.00024 -0.00004 -0.00002 0.00004 -0.00005 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00013 -0.00011 0.00001 0.00008 -0.00009 -0.00011 -0.00019 0.00017 0.00002 0.00005 -0.00003 -0.00002 0.00017 0.00038 -0.00055 -0.00005 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00003 -0.00002 0.00005 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00005 0.00002 0.00003 -0.00005 0.00000 0.00005 -0.00001 -0.00004 0.00005 -0.00004 -0.00001 0.00005 -0.00097 -0.00092 -0.00166 -0.00160 -0.00019 -0.00021 0.00056 0.00054 0.00082 0.00099 0.00049 0.00066 -0.00077 -0.00075 -0.00045 -0.00043 0.00029 0.00032 0.00023 0.00027 -0.00017 -0.00009 -0.00012 -0.00004 0.00030 0.00020 0.00014 0.00004 -0.00020 -0.00027 -0.00004 -0.00011 -0.00027 -0.00014 -0.00030 -0.00018 -0.00007 -0.00010 0.00003 0.00000 -0.00005 0.00006 -0.00013 -0.00002 0.00004 -0.00006 0.00011 0.00001 -0.00005 0.00012 -0.00018 -0.00001 -0.00005 -0.00004 -0.00001 0.00000 0.00026 0.00009 0.00014 -0.00003 -0.00002 -0.00003 0.00008 0.00007 3.53361 3.53501 3.40526 3.40534 3.40797 3.40779 3.42319 3.42315 2.39744 2.68091 2.64336 2.68097 2.64367 2.68947 2.68693 2.68967 2.68687 2.65597 2.65587 2.65906 2.65907 2.66256 2.06355 2.66260 2.06355 2.66068 2.06345 2.66062 2.06340 1.97835 2.13274 2.10685 1.97735 2.13181 2.10662 2.13832 2.10007 2.04469 2.13824 2.10019 2.04466 2.09766 2.09778 2.08775 2.08193 2.06693 2.13432 2.08203 2.06671 2.13445 2.08165 2.06711 2.13435 2.08176 2.06715 2.13419 2.05711 2.10946 2.11660 2.05700 2.10948 2.11670 2.05671 2.10924 2.11724 2.05691 2.10910 2.11718 2.07136 2.07276 2.13907 2.07149 2.07266 2.13903 -1.37670 1.74974 1.39270 -1.76405 2.60456 -0.53684 -0.13146 3.01033 -1.37756 1.74857 1.38582 -1.77124 2.60422 -0.53757 -0.12524 3.01616 -0.00180 -3.14117 -3.12870 0.01512 0.01159 3.13974 3.13883 -0.01621 -0.00035 -3.14030 -3.12694 0.01630 0.01099 3.13914 3.13793 -0.01711 3.13591 -0.00887 -0.00789 3.13051 3.13482 -0.00958 -0.00841 3.13038 3.13826 -0.00318 0.01000 -3.13144 3.13825 -0.00314 0.01000 -3.13139 -3.14114 0.00111 0.00365 -3.13728 -3.14139 0.00064 0.00302 -3.13814 3.14012 -0.00213 -0.00163 3.13930 3.14062 -0.00141 -0.00117 3.13998 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000020 0.005398 0.001643 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.468472e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 7 8 9 10 10 11 11 12 12 13 13 15 16 17 18 19 19 20 20 21 21 22 22 10 11 15 16 17 18 23 24 14 12 14 13 14 15 17 16 18 19 20 21 22 23 25 24 26 23 27 24 28 1.8699 1.8708 1.802 1.8021 1.8034 1.8033 1.8114 1.8114 1.2688 1.4187 1.3988 1.4187 1.3988 1.4232 1.4219 1.4233 1.4219 1.4055 1.4054 1.4071 1.4071 1.409 1.092 1.409 1.092 1.408 1.0919 1.408 1.0919 -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 = -0.0001|-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 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 1 1 12 2 2 13 10 10 15 11 11 16 9 9 10 3 3 12 4 4 13 5 5 12 6 6 13 15 15 23 16 16 24 17 17 23 18 18 24 7 7 19 8 8 20 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 14 14 13 14 14 15 17 17 16 18 18 10 11 11 12 19 19 13 20 20 12 21 21 13 22 22 23 25 25 24 26 26 23 27 27 24 28 28 19 21 21 20 22 22 113.3585 122.2032 120.7134 113.2892 122.1491 120.7066 122.5277 120.3156 117.1512 122.5088 120.3337 117.1518 120.1773 120.1721 119.6505 119.2892 118.4229 122.2878 119.2922 118.4127 122.295 119.2686 118.4385 122.2885 119.278 118.4401 122.2777 117.8658 120.8634 121.2705 117.8587 120.8645 121.2766 117.8438 120.8493 121.3069 117.8554 120.8425 121.3021 118.6808 118.7625 122.5567 118.6898 118.7558 122.5544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 14 14 1 1 12 12 2 2 14 14 2 2 13 13 10 10 17 17 10 10 15 15 11 11 18 18 11 11 16 16 3 3 12 12 4 4 13 13 5 5 12 12 6 6 13 13 15 15 25 25 16 16 26 26 17 17 27 27 18 18 28 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 15 17 15 17 9 11 9 11 16 18 16 18 9 10 9 10 3 19 3 19 5 21 5 21 4 20 4 20 6 22 6 22 23 25 23 25 24 26 24 26 23 27 23 27 24 28 24 28 7 21 7 21 8 22 8 22 7 19 7 19 8 20 8 -78.8234 100.3053 79.8904 -100.9809 149.2411 -30.7468 -7.5637 172.4484 -78.9751 100.1292 79.3733 -101.5224 149.2549 -30.7573 -7.1498 172.8381 -0.1199 -179.9942 -179.2746 0.8512 0.674 179.8993 179.8483 -0.9263 -0.0374 -179.9371 -179.1686 0.9316 0.6411 179.8747 179.7923 -0.9742 179.69 -0.5 -0.4348 179.3753 179.6157 -0.5428 -0.4836 179.3578 179.8122 -0.1856 0.5807 -179.4171 179.8065 -0.1766 0.5667 -179.4163 -179.9713 0.0569 0.2195 -179.7523 -179.9856 0.0389 0.1737 -179.8019 179.9007 -0.1275 -0.1015 179.8703 179.9454 -0.0791 -0.0716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 483.77589999999987 AuxInfo=1/0/N:19,21,20,22,23,24,15,17,16,18,12,13,14,7,8,3,5,4,6,1,2,10,11,9/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(14,15)(16,17,18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,24.1/rA:28ClClClClClClClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;s1;s2;s10;s11;s9s10s11;s3s12;s4s13;s5s12;s6s13;s15;s16;s17;s18;s7s19s21;s8s20s22;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779520 0.000000 3.827026 5.820137 0.000000 5.850489 3.813825 7.013750 0.000000 3.827866 3.538105 5.460300 5.251625 0.000000 3.544941 3.814503 5.240747 5.460428 6.611511 0.000000 7.021961 8.317876 5.377167 9.193930 5.377434 9.837096 0.000000 8.337478 7.007880 9.196635 5.377155 9.843930 5.377480 13.302410 0.000000 3.837379 3.768291 3.572239 3.479680 4.223946 4.307119 6.633497 6.670645 0.000000 1.769802 2.923396 3.015046 4.866876 3.015236 4.091769 5.912264 8.060402 2.328382 0.000000 2.951676 1.748335 4.857924 3.015176 4.096126 3.015195 8.053123 5.912213 2.306707 2.429544 0.000000 2.784523 4.073920 2.732869 5.638125 2.732848 5.421112 4.511034 9.230093 2.871724 1.401230 3.681585 0.000000 4.126512 2.792348 5.653558 2.734496 5.456832 2.734514 9.252342 4.479526 2.898171 3.714811 1.432688 4.949652 0.000000 2.710537 2.670124 3.621068 3.606970 3.620763 3.606507 6.788395 6.772332 1.237591 1.433261 1.408284 2.483800 2.490083 0.000000 3.602248 5.315270 1.728542 6.597324 4.022445 5.917066 4.000232 9.770159 3.383969 2.421491 4.668450 1.394917 5.764597 3.337762 0.000000 5.342526 3.585714 6.596335 1.728569 5.925126 4.022514 9.767229 4.000238 3.355680 4.675796 2.421484 5.742238 1.379417 3.319303 6.579118 0.000000 3.602764 4.336227 4.022560 5.827566 1.728460 6.496254 4.000394 10.045355 3.701250 2.421678 4.333164 1.395010 5.680093 3.337632 2.416133 6.290116 0.000000 4.354232 3.586242 5.822187 4.022549 6.499771 1.728635 10.040688 4.000290 3.756507 4.334908 2.421627 5.649088 1.379511 3.319142 6.286370 2.416055 6.573666 0.000000 4.840082 6.489544 2.686971 7.578402 4.517856 7.310871 2.703238 11.019597 4.484163 3.696664 5.937787 2.416167 7.051712 4.591585 1.395072 7.758105 2.789874 7.643695 0.000000 6.514743 4.824722 7.579690 2.686924 7.318950 4.517889 11.018271 2.703283 4.478573 5.945870 3.696589 7.030662 2.388873 4.574384 7.760028 1.395024 7.648440 2.789729 8.948394 0.000000 4.840369 5.715266 4.517817 6.918538 2.686870 7.786877 2.703580 11.264087 4.727954 3.696633 5.677805 2.416070 6.982621 4.591303 2.789753 7.514407 1.394930 7.881469 2.415857 8.851606 0.000000 5.732213 4.825098 6.916359 4.517892 7.791337 2.686947 11.261195 2.703545 4.786090 5.681589 3.696614 6.954644 2.388897 4.574138 7.513275 2.789804 7.883130 1.394895 8.849210 2.415874 9.165097 0.000000 5.352725 6.657281 3.991298 7.720290 3.991353 8.139945 1.721149 11.710748 5.055548 4.191114 6.362232 2.789884 7.582136 5.104094 2.416062 8.171794 2.416130 8.350091 1.394721 9.441360 1.394861 9.595913 0.000000 6.678273 5.337560 7.720980 3.991329 8.146444 3.991407 11.709326 1.721133 5.087256 6.368787 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9.467146 3.401051 9.949239 1.088064 10.305468 2.154325 9.975702 4.297945 10.778177 0.000000 0.2702336 0.0726643 0.0695332 -100.73216 -100.73083 -100.72991 -18.76180 -14.08382 -14.08302 -10.05459 -9.99761 -9.99692 -9.99631 -9.99618 -9.99606 -9.99550 -9.98902 -9.98747 -9.94635 -9.94558 -9.94552 -9.94482 -9.21592 -9.21573 -9.21570 -9.21425 -9.21378 -9.21114 -9.21109 -9.21029 -7.04304 -7.04182 -7.04130 -7.04126 -7.04030 -7.04006 -7.03712 -7.03618 -7.02785 -7.02762 -7.02761 -7.02681 -7.02678 -7.02676 -7.02622 -7.02510 -7.02432 -7.02334 -7.02301 -7.02222 -7.02197 -7.02175 -7.02115 -7.02079 -1.00380 -0.92210 -0.91443 -0.87384 -0.86607 -0.84351 -0.84210 -0.84097 -0.83754 -0.77927 -0.77565 -0.75603 -0.74889 -0.70798 -0.70193 -0.70014 -0.67564 -0.61247 -0.59294 -0.58862 -0.57619 -0.54915 -0.52223 -0.49632 -0.49416 -0.49168 -0.48707 -0.46500 -0.46104 -0.43812 -0.43664 -0.42779 -0.42550 -0.41180 -0.40618 -0.40254 -0.39595 -0.38687 -0.38529 -0.37602 -0.36760 -0.35456 -0.35197 -0.35068 -0.34926 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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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74390 1.22392 0.97527 1.01050 1.10812 0.90378 1.80362 1.79979 1.78253 0.22739 0.22826 0.22943 0.93369 0.87940 0.66272 0.94292 0.87314 0.52838 0.74390 1.22392 0.97521 1.01043 1.10897 0.90218 1.80364 1.80047 1.78204 0.22731 0.22813 0.22938 0.93500 0.88902 0.65822 0.93603 0.87990 0.50499 0.74383 1.22401 0.97482 1.00919 1.09627 0.91837 1.79936 1.78734 1.80149 0.22698 0.22811 0.22716 0.88711 0.73274 0.91038 0.84461 0.61749 0.91040 0.74383 1.22401 0.97488 1.00907 1.09727 0.91657 1.79944 1.78697 1.80173 0.22696 0.22813 0.22713 0.88829 0.72807 0.91342 0.84414 0.60991 0.91472 0.74383 1.22401 0.97479 1.00930 1.09580 0.91906 1.80065 1.79155 1.79605 0.22685 0.22774 0.22764 0.90366 0.78684 0.84064 0.86908 0.69614 0.81012 0.74383 1.22401 0.97483 1.00920 1.09669 0.91709 1.80067 1.79091 1.79662 0.22684 0.22778 0.22760 0.90405 0.77877 0.84787 0.86819 0.68312 0.82092 0.74382 1.22403 0.97453 1.00972 1.09229 0.92156 1.78521 1.80326 1.80017 0.22813 0.22680 0.22737 0.70722 0.93535 0.89238 0.56320 0.93549 0.89426 0.74382 1.22403 0.97453 1.00972 1.09220 0.92180 1.78514 1.80336 1.80015 0.22814 0.22678 0.22739 0.70635 0.93669 0.89195 0.56196 0.93620 0.89475 1.13250 0.85914 0.97759 0.84964 1.22135 1.12041 1.04542 0.39569 0.37934 0.19958 1.15923 0.83099 0.80208 0.85776 0.95000 1.18905 0.90333 0.20059 0.45349 0.28446 1.15922 0.83102 0.80122 0.85826 0.94862 1.20185 0.89959 0.21582 0.45972 0.26686 1.17424 0.81396 0.75642 0.22309 0.83302 0.91384 0.87640 -0.08945 -0.31864 -0.01643 1.17425 0.81392 0.75777 0.21654 0.82060 0.92286 0.87759 -0.09184 -0.34461 -0.00184 1.17447 0.81426 0.78987 0.11062 0.83221 0.80036 0.85623 0.12205 0.12163 -0.00516 1.17437 0.81379 0.74961 0.68837 0.91154 0.82628 0.85759 0.08619 0.00706 0.17302 1.17434 0.81380 0.74732 0.69109 0.91303 0.83337 0.86017 0.08488 0.00071 0.17802 1.17437 0.81379 0.74995 0.67710 0.92188 0.85459 0.82184 0.10223 0.01406 0.16508 1.17434 0.81380 0.74781 0.67787 0.92340 0.85927 0.82716 0.10467 0.00602 0.17224 1.17430 0.81402 0.74967 0.50475 0.89121 0.90837 0.84732 0.03102 0.09548 0.19990 1.17431 0.81402 0.74994 0.50408 0.89161 0.91202 0.84202 0.02787 0.09688 0.20012 1.17430 0.81403 0.74933 0.50465 0.89479 0.92187 0.83060 0.03835 0.15203 0.13027 1.17430 0.81402 0.74948 0.50434 0.89501 0.92458 0.82660 0.03435 0.15112 0.13388 1.17437 0.81398 0.75469 0.62131 0.81142 0.93895 0.84885 -0.02876 0.06495 0.16307 1.17437 0.81398 0.75425 0.61963 0.81195 0.94212 0.84659 -0.02952 0.06682 0.17016 0.50967 0.20777 0.50977 0.20718 0.50969 0.20826 0.50981 0.20772 0.1081 -0.0422 0.9036 0.9110 -171.2209 -185.3273 -192.5093 -1.2050 0.0830 0.2999 11.7982 -2.3081 -9.4901 -1.2050 0.0830 0.2999 -0.8436 2.2319 -43.4003 1.2372 1.0080 -31.5677 -0.0532 0.2231 -22.5191 -18.0033 -14619.0875 -2535.0796 -1861.7031 -1.8048 2.5883 5.3978 -2.3123 2.7786 -0.1136 -2746.0950 -2780.1869 -722.3523 1.4151 -0.8153 43.5728 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 0 483.77589999999987 AuxInfo=1/0/N:19,21,20,22,23,24,15,17,16,18,12,13,14,7,8,3,5,4,6,1,2,10,11,9/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(14,15)(16,17,18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,24.1/rA:28ClClClClClClClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;s1;s2;s10;s11;s9s10s11;s3s12;s4s13;s5s12;s6s13;s15;s16;s17;s18;s7s19s21;s8s20s22;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.210987 0.000000 3.630427 5.848325 0.000000 5.841040 3.631973 6.852077 0.000000 4.040126 4.494552 5.571998 4.892580 0.000000 4.510030 4.036904 4.935337 5.572205 7.333767 0.000000 7.011109 9.090092 5.527974 9.072583 5.531373 10.018455 0.000000 9.095957 7.010462 9.101280 5.527996 9.989365 5.531124 13.052003 0.000000 3.986198 3.986472 3.481139 3.471735 4.242628 4.252060 6.589803 6.587576 0.000000 1.869945 3.194172 3.090531 4.540902 3.039755 4.549043 6.054561 8.247346 2.313233 0.000000 3.194843 1.870779 4.552132 3.090305 4.535872 3.040339 8.247085 6.054543 2.313194 2.418562 0.000000 2.759180 4.543734 2.789629 5.344656 2.789489 5.715848 4.636054 9.237300 2.768169 1.418703 3.719137 0.000000 4.546713 2.758866 5.363615 2.789799 5.696065 2.789529 9.237491 4.636002 2.767519 3.719450 1.418729 4.897335 0.000000 2.870770 2.870821 3.496808 3.488619 3.765126 3.774331 6.879347 6.878752 1.268848 1.398814 1.398839 2.448785 2.448746 0.000000 3.485148 5.674473 1.801976 6.387095 4.096774 5.973512 4.078506 9.688815 3.272362 2.491932 4.596603 1.423231 5.621667 3.283356 0.000000 5.673746 3.485716 6.400119 1.802066 5.942211 4.096822 9.676886 4.078467 3.266701 4.591818 2.491778 5.613555 1.423288 3.279157 6.426439 0.000000 3.672789 5.108549 4.095267 5.550933 1.803390 6.965254 4.079945 10.066816 3.646726 2.463918 4.591073 1.421877 5.764943 3.412124 2.427813 6.235524 0.000000 5.117234 3.670770 5.582677 4.095392 6.951550 1.803310 10.079456 4.079910 3.650649 4.596865 2.464143 5.773372 1.421854 3.416297 6.254593 2.427849 6.828303 0.000000 4.725985 6.974065 2.762872 7.399206 4.627301 7.327113 2.777820 10.823342 4.371586 3.782861 5.928196 2.477500 6.911483 4.570686 1.405483 7.597988 2.823970 7.571772 0.000000 6.975182 4.726274 7.416825 2.762768 7.294028 4.627418 10.812290 2.777930 4.366307 5.924444 3.782791 6.904628 2.477593 4.567327 7.600575 1.405434 7.552645 2.824167 8.736737 0.000000 4.870217 6.515164 4.626032 6.678073 2.765683 8.170793 2.778169 11.169239 4.663639 3.765434 5.924921 2.477737 7.031391 4.666565 2.824121 7.434932 1.407104 8.061220 2.470361 8.694771 0.000000 6.523925 4.868231 6.712108 4.625913 8.152555 2.765640 11.181005 2.778008 4.666092 5.929605 3.765517 7.038477 2.477595 4.669482 7.454146 2.823920 8.058474 1.407111 8.714321 2.470343 9.246171 0.000000 5.272309 7.300161 4.067840 7.497520 4.069410 8.295265 1.811442 11.491536 4.934584 4.243142 6.460222 2.824617 7.500626 5.105685 2.410749 8.016859 2.411024 8.356044 1.408960 9.206861 1.407985 9.509619 0.000000 7.305429 5.271543 7.524368 4.067769 8.268552 4.069418 11.491928 1.811390 4.932935 6.460657 4.243178 7.500710 2.824619 5.105373 8.028184 2.410648 8.344647 2.411155 9.217138 1.408995 9.499355 1.407960 9.867073 0.000000 5.482562 7.851890 2.896659 8.262920 5.719265 7.745514 2.919767 11.293262 5.063190 4.667433 6.698797 3.465878 7.594588 5.362199 2.177723 8.324541 3.915954 8.109689 1.091989 9.384409 3.459280 9.191653 2.185151 9.755271 0.000000 7.851012 5.483252 8.276662 2.896451 7.706857 5.719381 11.274367 2.920088 5.055912 6.692663 4.667261 7.583518 3.465957 5.357236 8.322395 2.177688 8.084971 3.916149 9.378590 1.091986 9.165100 3.459305 9.738158 2.185245 10.048136 0.000000 5.699875 7.121157 5.717953 7.096122 2.899251 9.114307 2.921385 11.873345 5.504334 4.641858 6.693278 3.465740 7.786349 5.505841 3.916055 8.060501 2.178993 8.903561 3.459628 9.315581 1.091936 10.067358 2.184608 10.222277 4.361888 9.694470 0.000000 7.132510 5.697275 7.136199 5.717803 9.099615 2.899110 11.892666 2.921071 5.508671 6.700376 4.641978 7.797613 3.465560 5.510322 8.085252 3.915824 8.905406 2.178903 9.341902 3.459563 10.073003 1.091907 10.239127 2.184510 9.728793 4.361878 10.941199 0.000000 0.2342931 0.0716732 0.0692403 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= 283 283 283 283 283 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 17020 NPrTT= 80708 LenC2= 12561 LenP2D= 35942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.93D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 281 281 282 282 282 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -4360.81099996591 -4359.52924746123 1.281752504687 -4360.82625476370 -1.297007302472 -4361.18600741952 -0.359752655819 -4361.27564237313 -0.089634953614 -4361.28480956415 -0.009167191020 -4361.28837858846 -0.003569024304 -4361.28839981236 -0.000021223901 -4361.28843654095 -0.000036728596 -4361.28894484353 -0.000508302579 -4361.28894538381 -0.000000540280 -4361.28894474243 0.000000641381 -4361.28894573654 -0.000000994110 -4361.28894576548 -0.000000028942 -4361.28894576650 -0.000000001019 -4361.28894576690 -0.000000000397 -4361.28894576691 -0.000000000013 -4361.28894576689 0.000000000020 -4361.28894577 18 4.349622379312e+03 -1.716505872033e+04 5.038263713910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1207758204. IVT= 315006 IEndB= 315006 NGot= 4160749568 MDV= 2968323357 LenX= 2968323357 LenY= 2968225572 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.25116539e-02 -1.65881486e-02 3.55513412e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 17 17 17 17 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.022990214 -0.035565178 0.026667312 0.023246677 0.037490543 0.035556774 0.017340170 -0.026416067 -0.005318123 -0.017225869 0.025454315 -0.003849416 0.014383201 0.023364089 0.018308737 -0.014660779 -0.022803459 0.017050310 -0.037311191 0.005204331 -0.013863677 0.037529561 -0.004778830 -0.013934031 -0.001452004 -0.003094895 -0.032980937 0.038795574 0.018998757 -0.023203320 -0.011927073 -0.023067270 -0.025330273 0.021104710 -0.007881575 0.010316094 -0.055883126 0.011704448 0.022682945 -0.010293915 0.003301899 0.020333142 -0.023088474 0.012207211 -0.002695960 0.030549799 -0.005097412 -0.009482797 -0.022943547 -0.008064665 -0.013085433 0.031257459 -0.000342394 -0.012274822 -0.007189401 -0.011508392 -0.009650037 0.008854971 0.012586447 -0.010356735 -0.008458716 0.014182973 0.002866616 0.010094470 -0.015539273 0.002399354 0.029764253 -0.004417848 0.011285997 -0.029806301 0.004078018 0.011318315 -0.001011890 -0.002979982 -0.002351067 0.001162304 0.002990124 -0.002294563 -0.001427604 0.003641926 0.001038736 0.001586952 -0.003647839 0.000846858 0.055883126 0.018835247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -4361.33889422599 -4361.33892775845 -0.000033532459 -4361.33891692501 0.000010833439 -4361.33892831229 -0.000011387281 -4361.33892880863 -0.000000496340 -4361.33892883903 -0.000000030399 -4361.33892884146 -0.000000002429 -4361.33892884171 -0.000000000247 -4361.33892884162 0.000000000092 -4361.33892884 9 4.347832974138e+03 -1.700343920916e+04 4.958465806002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1207758204. IVT= 315006 IEndB= 315006 NGot= 4160749568 MDV= 2968323357 LenX= 2968323357 LenY= 2968225572 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74392 1.22390 0.97544 1.01089 1.11258 0.90388 1.80437 1.79870 1.78153 0.22736 0.22828 0.22994 0.94273 0.86550 0.64193 0.97592 0.87191 0.56179 0.74392 1.22390 0.97544 1.01089 1.11255 0.90396 1.80437 1.79934 1.78089 0.22736 0.22821 0.23001 0.94270 0.87382 0.63354 0.97620 0.88398 0.55022 0.74385 1.22399 0.97509 1.00944 1.09613 0.92754 1.79790 1.78642 1.80278 0.22741 0.22850 0.22726 0.86458 0.71659 0.92414 0.84405 0.63712 0.94818 0.74385 1.22399 0.97509 1.00944 1.09612 0.92763 1.79775 1.78655 1.80278 0.22742 0.22848 0.22726 0.86275 0.71840 0.92413 0.84140 0.63928 0.94873 0.74385 1.22399 0.97499 1.00964 1.09649 0.92287 1.80105 1.78854 1.79752 0.22719 0.22828 0.22779 0.90440 0.74443 0.85594 0.90412 0.67080 0.85862 0.74385 1.22399 0.97499 1.00964 1.09650 0.92281 1.80117 1.78802 1.79792 0.22718 0.22832 0.22776 0.90598 0.73782 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0.89964 0.81604 0.81738 0.08297 -0.01105 0.17928 1.17450 0.81381 0.74806 0.71685 0.90068 0.81328 0.81916 0.08285 -0.01379 0.18252 1.17433 0.81405 0.75122 0.52136 0.87133 0.92234 0.83904 0.05623 0.09869 0.18869 1.17433 0.81405 0.75121 0.52140 0.87099 0.92508 0.83665 0.05492 0.10137 0.18742 1.17433 0.81406 0.75109 0.51833 0.88213 0.93017 0.82042 0.08438 0.12363 0.13174 1.17433 0.81406 0.75110 0.51818 0.88279 0.93045 0.81951 0.08571 0.11913 0.13470 1.17451 0.81398 0.75295 0.65819 0.77912 0.93932 0.81406 0.01483 -0.00924 0.15598 1.17451 0.81398 0.75295 0.65822 0.77939 0.94104 0.81208 0.01475 -0.01196 0.15886 0.50521 0.20681 0.50521 0.20679 0.50526 0.20543 0.50528 0.20540 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 Cl Cl Cl Cl Cl Cl O N N C C C C C C C C C C C C C H H H H 0.099455 0.098721 0.019049 0.018941 0.019484 0.019630 -0.010518 -0.010479 -0.203782 -0.507318 -0.505827 0.728063 0.727326 0.356310 -0.203407 -0.202601 -0.237241 -0.237907 -0.237286 -0.237427 -0.230278 -0.229968 -0.093713 -0.093829 0.287980 0.287995 0.289309 0.289317 0.00000 -7.38162518e-04 5.18574976e-03 1.15490709e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0019 0.0132 0.0029 0.0136 -174.3766 -185.1726 -194.1683 -0.4453 -0.0155 0.0997 10.1959 -0.6001 -9.5958 -0.4453 -0.0155 0.0997 0.1169 1.9656 -65.5091 0.1625 0.3267 -36.3284 -0.2968 0.1597 -33.9232 -9.6620 -14642.4159 -2770.4234 -2249.0857 24.6674 2.6995 75.2582 0.5434 4.7734 0.8123 -2731.1283 -2857.0255 -833.9922 3.4271 -0.6737 81.8078 0 -4361.3389288 8.819E-9 3.477E-5 7.5804032,-0.4461622,-7.134241,-0.3310702,-0.0114902,0.0741537 C01 [X(C13H4Cl8N2O1)] -0.0007382 0.0051857 0.0011549 @ 0.000001324 0.000022435 -0.000021088 -0.000022210 -0.000029784 -0.000057387 0.000006710 0.000006067 0.000006454 0.000002754 -0.000009192 -0.000000095 0.000006370 0.000018568 0.000005475 -0.000012384 -0.000021827 0.000008578 -0.000011769 0.000016190 -0.000010554 0.000022034 -0.000012110 -0.000014392 -0.000025758 -0.000007846 0.000136921 0.000030470 -0.000012427 -0.000006999 0.000047992 0.000015577 0.000126056 0.000028051 -0.000009530 0.000019309 -0.000026266 0.000001771 -0.000007658 -0.000035024 -0.000004516 -0.000201588 0.000002075 0.000023237 0.000011293 0.000016678 -0.000015394 0.000002557 -0.000007640 -0.000010457 -0.000008512 -0.000009470 0.000029740 -0.000010507 0.000001712 0.000003704 -0.000017021 0.000006846 -0.000001815 -0.000007302 -0.000023219 0.000025903 -0.000000730 0.000020238 -0.000031627 -0.000009796 0.000022777 0.000015028 0.000029878 -0.000039799 -0.000013040 0.000025959 -0.000003896 0.000010522 0.000002006 0.000005073 -0.000010180 0.000001064 0.000005691 0.000010762 -0.000001683 -0.000009359 -0.000009760 -0.000000236 483.77589999999987 AuxInfo=1/0/N:19,21,20,22,23,24,15,17,16,18,12,13,14,7,8,3,5,4,6,1,2,10,11,9/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(14,15)(16,17,18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,24.1/rA:28ClClClClClClClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;s1;s2;s10;s11;s9s10s11;s3s12;s4s13;s5s12;s6s13;s15;s16;s17;s18;s7s19s21;s8s20s22;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000076176 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H4Cl8N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 483.77589999999987 0 1 AuxInfo=1/0/N:19,21,20,22,23,24,15,17,16,18,12,13,14,7,8,3,5,4,6,1,2,10,11,9/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(14,15)(16,17,18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,24.1/rA:28ClClClClClClClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;s1;s2;s10;s11;s9s10s11;s3s12;s4s13;s5s12;s6s13;s15;s16;s17;s18;s7s19s21;s8s20s22;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14130.inp" -scrdir="/scratch/" chk=000076176-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 000076176 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 35 35 35 35 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000219 0.000038 0.013756 0.004868 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.357588e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3335.8015265350 312 688 312 120 120 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 0 483.77589999999987 AuxInfo=1/0/N:19,21,20,22,23,24,15,17,16,18,12,13,14,7,8,3,5,4,6,1,2,10,11,9/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(14,15)(16,17,18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,24.1/rA:28ClClClClClClClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;s1;s2;s10;s11;s9s10s11;s3s12;s4s13;s5s12;s6s13;s15;s16;s17;s18;s7s19s21;s8s20s22;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.210987 0.000000 3.630427 5.848326 0.000000 5.841041 3.631974 6.852077 0.000000 4.040125 4.494552 5.571997 4.892580 0.000000 4.510030 4.036905 4.935337 5.572206 7.333767 0.000000 7.011108 9.090092 5.527974 9.072582 5.531373 10.018455 0.000000 9.095956 7.010462 9.101280 5.527996 9.989364 5.531123 13.052002 0.000000 3.986198 3.986472 3.481139 3.471736 4.242626 4.252061 6.589803 6.587576 0.000000 1.869945 3.194172 3.090531 4.540903 3.039754 4.549043 6.054561 8.247346 2.313233 0.000000 3.194843 1.870779 4.552133 3.090305 4.535872 3.040339 8.247085 6.054542 2.313194 2.418562 0.000000 2.759180 4.543734 2.789629 5.344657 2.789489 5.715848 4.636054 9.237300 2.768169 1.418704 3.719137 0.000000 4.546713 2.758866 5.363615 2.789799 5.696064 2.789529 9.237491 4.636002 2.767519 3.719450 1.418729 4.897335 0.000000 2.870771 2.870821 3.496808 3.488619 3.765125 3.774332 6.879346 6.878751 1.268847 1.398815 1.398839 2.448785 2.448746 0.000000 3.485148 5.674473 1.801976 6.387096 4.096773 5.973513 4.078506 9.688814 3.272362 2.491933 4.596603 1.423231 5.621668 3.283356 0.000000 5.673746 3.485716 6.400119 1.802066 5.942210 4.096823 9.676885 4.078467 3.266701 4.591818 2.491778 5.613555 1.423288 3.279157 6.426439 0.000000 3.672789 5.108549 4.095267 5.550934 1.803389 6.965255 4.079945 10.066815 3.646726 2.463918 4.591074 1.421877 5.764944 3.412124 2.427814 6.235524 0.000000 5.117234 3.670770 5.582677 4.095393 6.951550 1.803310 10.079456 4.079909 3.650649 4.596865 2.464143 5.773372 1.421854 3.416297 6.254593 2.427850 6.828304 0.000000 4.725985 6.974065 2.762872 7.399205 4.627300 7.327113 2.777820 10.823341 4.371585 3.782861 5.928196 2.477500 6.911483 4.570686 1.405483 7.597988 2.823970 7.571772 0.000000 6.975182 4.726273 7.416824 2.762767 7.294027 4.627417 10.812290 2.777930 4.366307 5.924443 3.782790 6.904628 2.477592 4.567326 7.600575 1.405434 7.552645 2.824166 8.736736 0.000000 4.870217 6.515164 4.626032 6.678074 2.765683 8.170793 2.778169 11.169239 4.663639 3.765434 5.924921 2.477738 7.031391 4.666565 2.824121 7.434932 1.407104 8.061220 2.470361 8.694770 0.000000 6.523925 4.868231 6.712108 4.625914 8.152555 2.765640 11.181005 2.778007 4.666092 5.929605 3.765517 7.038477 2.477595 4.669482 7.454146 2.823921 8.058475 1.407111 8.714321 2.470343 9.246171 0.000000 5.272309 7.300161 4.067840 7.497521 4.069409 8.295266 1.811441 11.491536 4.934584 4.243142 6.460222 2.824618 7.500626 5.105685 2.410750 8.016858 2.411024 8.356045 1.408960 9.206860 1.407985 9.509619 0.000000 7.305429 5.271544 7.524368 4.067769 8.268552 4.069418 11.491928 1.811389 4.932936 6.460657 4.243178 7.500711 2.824620 5.105373 8.028185 2.410649 8.344648 2.411156 9.217138 1.408995 9.499356 1.407960 9.867074 0.000000 5.482562 7.851890 2.896660 8.262920 5.719265 7.745515 2.919766 11.293261 5.063190 4.667434 6.698798 3.465878 7.594588 5.362199 2.177723 8.324541 3.915954 8.109689 1.091989 9.384409 3.459280 9.191654 2.185151 9.755272 0.000000 7.851012 5.483252 8.276663 2.896450 7.706856 5.719381 11.274367 2.920088 5.055913 6.692663 4.667260 7.583518 3.465957 5.357235 8.322395 2.177688 8.084971 3.916149 9.378589 1.091987 9.165100 3.459306 9.738158 2.185245 10.048136 0.000000 5.699875 7.121156 5.717952 7.096121 2.899251 9.114307 2.921385 11.873344 5.504333 4.641859 6.693278 3.465740 7.786349 5.505841 3.916055 8.060500 2.178992 8.903561 3.459628 9.315580 1.091936 10.067358 2.184607 10.222277 4.361888 9.694470 0.000000 7.132511 5.697276 7.136199 5.717804 9.099615 2.899110 11.892666 2.921070 5.508672 6.700376 4.641978 7.797614 3.465560 5.510322 8.085253 3.915825 8.905406 2.178903 9.341902 3.459563 10.073004 1.091906 10.239128 2.184510 9.728794 4.361878 10.941199 0.000000 C13H4Cl8N2O 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 0 483.77589999999987 AuxInfo=1/0/N:19,21,20,22,23,24,15,17,16,18,12,13,14,7,8,3,5,4,6,1,2,10,11,9/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(14,15)(16,17,18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,24.1/rA:28ClClClClClClClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;s1;s2;s10;s11;s9s10s11;s3s12;s4s13;s5s12;s6s13;s15;s16;s17;s18;s7s19s21;s8s20s22;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2342931 0.0716732 0.0692403 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= 17020 NPrTT= 80708 LenC2= 12561 LenP2D= 35942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.93D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 281 281 281 282 282 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -4360.90392095544 -4359.46325500857 1.440665946867 -4360.70475359479 -1.241498586215 -4361.26988971298 -0.565136118190 -4361.30567694721 -0.035787234231 -4361.33071490900 -0.025037961798 -4361.33835401417 -0.007639105169 -4361.33867054099 -0.000316526820 -4361.33872391607 -0.000053375074 -4361.33872779667 -0.000003880602 -4361.33889547989 -0.000167683222 -4361.33889615978 -0.000000679892 -4361.33889559388 0.000000565900 -4361.33889660143 -0.000001007546 -4361.33889664712 -0.000000045695 -4361.33889665901 -0.000000011891 -4361.33889665927 -0.000000000260 -4361.33889665941 -0.000000000138 -4361.33889666 18 4.347833007236e+03 -1.700343935803e+04 4.958465927601e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1207758700. IVT= 315502 IEndB= 315502 NGot= 4160749568 MDV= 2968322861 LenX= 2968322861 LenY= 2968225076 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= 48828 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= 4160748972 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1207452287. 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= 48828 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= 2.65D-14 1.15D-09 XBig12= 6.96D+02 1.35D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.65D-14 1.15D-09 XBig12= 4.48D+02 6.32D+00. 84 vectors produced by pass 2 Test12= 2.65D-14 1.15D-09 XBig12= 2.17D+00 2.29D-01. 84 vectors produced by pass 3 Test12= 2.65D-14 1.15D-09 XBig12= 4.94D-03 6.49D-03. 84 vectors produced by pass 4 Test12= 2.65D-14 1.15D-09 XBig12= 3.38D-06 1.75D-04. 43 vectors produced by pass 5 Test12= 2.65D-14 1.15D-09 XBig12= 8.52D-10 2.15D-06. 3 vectors produced by pass 6 Test12= 2.65D-14 1.15D-09 XBig12= 2.87D-13 8.89D-08. 2 vectors produced by pass 7 Test12= 2.65D-14 1.15D-09 XBig12= 5.50D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 468 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.595 -17.585 229.924 0.234 -0.088 198.354 544.882 -51.815 480.296 0.694 0.727 471.823 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2611.300S Fri Jun 9 10:04:56 2017 -100.73705 -100.73692 -100.73348 -100.73347 -100.73215 -100.73215 -100.73184 -100.73182 -18.77573 -14.09892 -14.09888 -10.06932 -10.00908 -10.00907 -10.00905 -10.00905 -10.00904 -10.00903 -10.00186 -10.00185 -9.95823 -9.95821 -9.95813 -9.95813 -9.21379 -9.21365 -9.21242 -9.21241 -9.21101 -9.21099 -9.21066 -9.21064 -7.04334 -7.04320 -7.03844 -7.03843 -7.03721 -7.03721 -7.03690 -7.03688 -7.02469 -7.02456 -7.02444 -7.02443 -7.02398 -7.02385 -7.02382 -7.02381 -7.02297 -7.02297 -7.02272 -7.02271 -7.02222 -7.02222 -7.02178 -7.02177 -1.00540 -0.90932 -0.90695 -0.85826 -0.85242 -0.82256 -0.82245 -0.81981 -0.81649 -0.76837 -0.76775 -0.75353 -0.74951 -0.71642 -0.70586 -0.70582 -0.68482 -0.61776 -0.58835 -0.58727 -0.57935 -0.55276 -0.52756 -0.49360 -0.48928 -0.48564 -0.48412 -0.46075 -0.45128 -0.43769 -0.43532 -0.42596 -0.42576 -0.40802 -0.40801 -0.39900 -0.39025 -0.38436 -0.38427 -0.37804 -0.37070 -0.34254 -0.34237 -0.34158 -0.34052 -0.32747 -0.30874 -0.30384 -0.29931 -0.29891 -0.29788 -0.29679 -0.28805 -0.28749 -0.28662 -0.28644 -0.28378 -0.26514 -0.25565 -0.25121 -0.25115 -0.24707 -0.23465 -0.23244 -0.14524 -0.14341 -0.08391 -0.08351 -0.08069 -0.07835 -0.07222 -0.07089 -0.02655 -0.01917 -0.01733 -0.01336 -0.01286 0.04353 0.05222 0.09619 0.10667 0.11359 0.12605 0.13042 0.13203 0.15578 0.16285 0.16732 0.17669 0.20857 0.22318 0.22819 0.23857 0.24353 0.24697 0.24725 0.24787 0.26301 0.26929 0.30285 0.30457 0.30613 0.31188 0.31217 0.31386 0.32191 0.32453 0.32697 0.33094 0.33443 0.34110 0.35733 0.36241 0.36555 0.36623 0.36906 0.37344 0.37789 0.37943 0.39073 0.39166 0.39532 0.41379 0.42775 0.43645 0.46157 0.46918 0.47065 0.48854 0.49138 0.49341 0.50616 0.50739 0.51423 0.52165 0.53105 0.53907 0.54303 0.54630 0.57142 0.58224 0.58643 0.60318 0.60660 0.60679 0.61174 0.61318 0.62669 0.62967 0.64704 0.65535 0.66305 0.66996 0.67928 0.69201 0.69335 0.71368 0.71517 0.71627 0.72682 0.73147 0.73515 0.73976 0.75186 0.75872 0.76735 0.79155 0.80668 0.82083 0.82164 0.82617 0.83579 0.83645 0.86776 0.89349 0.90303 0.92050 0.92207 0.92831 0.94737 0.95216 0.95917 0.98442 0.98785 1.02207 1.02338 1.05871 1.06192 1.11989 1.14643 1.16293 1.17435 1.18537 1.24052 1.26525 1.34784 1.35428 1.43496 1.50949 1.72589 5.80684 5.82332 5.84040 5.84088 5.85239 5.85446 5.85765 5.86704 5.86985 5.87414 5.87590 5.87705 5.87750 5.88162 5.88334 5.88892 5.88960 5.89439 5.89599 5.89638 5.90492 5.91455 5.92936 5.97766 8.56741 8.63588 8.70676 8.74021 8.83935 8.84279 8.84593 8.87468 22.19860 22.27493 22.37998 22.47335 22.47885 22.52888 22.52998 22.60946 22.61182 22.63340 22.63374 22.73473 22.73602 31.46605 31.51232 41.54074 217.42580 217.50101 217.59480 217.63276 217.75225 217.75522 217.75718 217.79035 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 Cl Cl Cl Cl Cl Cl O N N C C C C C C C C C C C C C H H H H 0.099461 0.098733 0.019058 0.018955 0.019479 0.019627 -0.010516 -0.010479 -0.203783 -0.507337 -0.505851 0.728086 0.727349 0.356351 -0.203427 -0.202638 -0.237264 -0.237933 -0.237270 -0.237409 -0.230252 -0.229941 -0.093738 -0.093848 0.287976 0.287994 0.289304 0.289313 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl Cl Cl Cl Cl Cl O N N C C C C C C C C C C C C C 0.099461 0.098733 0.019058 0.018955 0.019479 0.019627 -0.010516 -0.010479 -0.203783 -0.507337 -0.505851 0.728086 0.727349 0.356351 -0.203427 -0.202638 -0.237264 -0.237933 0.050706 0.050586 0.059052 0.059372 -0.093738 -0.093848 0.00000 8.43870069e-04 -5.16669454e-03 1.16319106e-03 3.40594819e+02 -1.75847514e+01 2.29924365e+02 2.34365517e-01 -8.84994555e-02 1.98353811e+02 -3.4254 -1.6768 -0.0024 -0.0019 -0.0016 4.9112 12.2294 16.9238 22.1528 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 12.0748 16.8996 22.1494 37.5250 39.0609 56.8561 78.1902 82.3599 100.1713 119.8517 133.8283 137.9171 149.6625 172.7787 175.8148 176.0666 180.3712 192.5856 192.6886 196.4652 226.0102 275.8072 310.0163 327.8808 350.3689 350.5448 379.4397 379.7175 410.1341 410.2432 411.8009 432.5244 480.9436 520.3146 520.5113 541.5046 548.7205 552.3092 559.0984 652.9500 660.6300 708.5578 708.7648 757.8508 760.6542 763.4358 799.2823 843.0551 855.8172 856.1058 863.2447 863.4946 886.7856 996.6062 1054.4525 1076.7579 1112.9250 1117.8270 1180.2335 1180.8393 1209.7994 1282.8766 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