Gaussian 09 GINC-KIMIK2029 CBGUSER 000280497 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 303.0533999999998 0 1 AuxInfo=1/0/N:15,16,11,12,13,14,17,18,7,8,9,10,19,20,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:28ClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s9;s10;s11;s12;s1s13s15;s2s14s16;s3s5s9;s4s6s10;s11;s12;s13;s14;s15;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23166.inp" -scrdir="/scratch/" chk=000280497.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000280497 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 27 20 28 19 20 8 9 11 10 12 13 19 14 20 15 21 16 22 17 23 18 24 17 25 18 26 1.7205 1.7204 1.3804 0.9965 1.3799 0.9965 1.2088 1.2093 1.4848 1.4082 1.4055 1.4086 1.4052 1.4043 1.4829 1.4042 1.4837 1.395 1.0915 1.3951 1.0916 1.3945 1.096 1.3947 1.0967 1.3992 1.0919 1.3989 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 8 8 9 7 7 10 7 7 13 8 8 14 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 1 1 13 2 2 14 3 3 5 4 4 6 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 27 28 9 11 11 10 12 12 13 19 19 14 20 20 15 21 21 16 22 22 17 23 23 18 24 24 17 25 25 18 26 26 13 15 15 14 16 16 5 9 9 6 10 10 112.0884 112.0135 122.0213 118.3192 119.6407 122.19 118.1308 119.6714 120.1205 120.8077 119.0566 120.0413 120.5848 119.3647 120.5797 119.628 119.7871 120.6053 119.6511 119.7422 118.9757 120.0575 120.9668 119.0332 120.0508 120.9147 118.9147 120.6384 120.4464 118.8842 120.6504 120.4651 119.1139 119.1191 121.767 119.1237 119.113 121.7632 118.9392 110.6115 130.4492 118.8599 110.8834 130.2516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 28 28 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 7 7 19 19 7 7 13 13 8 8 20 20 8 8 14 14 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25 12 12 26 26 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 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 19 19 20 20 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 19 19 19 19 14 14 14 14 20 20 20 20 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 5 9 6 10 10 12 10 12 13 19 13 19 15 21 15 21 14 20 14 20 16 22 16 22 17 23 17 23 3 5 3 5 18 24 18 24 4 6 4 6 17 25 17 25 18 26 18 26 1 15 1 15 2 16 2 16 1 13 1 13 2 14 2 14 -0.9991 178.9133 -1.8763 178.8648 88.8598 -92.1619 -92.7243 86.254 178.3428 -3.0844 -0.0527 178.5201 -178.7128 2.1221 -0.2581 -179.4232 179.2357 -1.8749 0.2726 179.162 -179.1325 1.289 -0.1277 -179.7061 0.1302 -179.8463 -178.4675 1.556 161.6129 -18.4879 -19.7993 160.0999 -0.4113 179.1783 -179.3143 0.2754 -175.1702 5.6802 3.7267 -175.4229 0.4813 -179.2801 179.645 -0.1164 0.1234 -179.6519 179.7015 -0.0738 -179.9366 0.1012 0.0397 -179.9225 -179.6838 0.4153 0.7302 -179.1707 179.6317 -0.4061 -0.6064 179.3558 179.828 -0.2711 -0.3963 179.5046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53092 LenC2= 9027 LenP2D= 29289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.15D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00335 0.01072 0.01672 0.01698 0.01712 0.01825 0.01950 0.01962 0.02005 0.02068 0.02072 0.02084 0.02088 0.02095 0.02099 0.02122 0.02127 0.02127 0.02135 0.02139 0.02142 0.02276 0.05992 0.06000 0.14938 0.15969 0.15999 0.16000 0.16000 0.16017 0.16024 0.16273 0.18369 0.22383 0.22443 0.23514 0.24241 0.24588 0.24738 0.24787 0.24996 0.25000 0.25005 0.25086 0.25560 0.25968 0.27458 0.29893 0.33365 0.33537 0.34072 0.34186 0.34581 0.34598 0.34616 0.34637 0.34678 0.36105 0.36525 0.41461 0.41536 0.42053 0.43072 0.44788 0.45340 0.45571 0.45808 0.45938 0.46392 0.46889 0.47624 0.48340 0.48965 0.49316 0.50456 0.95297 1.00455 RFO step: Lambda=-4.47538921D-08. 1 2 3 0.00233516 0.00000190 0.00000000 0.00000098 0.00000004 0.00000004 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 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 3.44172 3.44159 2.65630 1.87930 2.65648 1.87932 2.36957 2.36952 2.84328 2.69836 2.67769 2.69850 2.67769 2.68146 2.81546 2.68154 2.81525 2.66686 2.06884 2.66678 2.06884 2.64940 2.06315 2.64934 2.06307 2.65930 2.06693 2.65934 2.06691 1.89344 1.89365 2.17070 2.04717 2.06326 2.17078 2.04731 2.06295 2.10119 2.10603 2.07591 2.10119 2.10615 2.07580 2.12605 2.07711 2.07995 2.12629 2.07717 2.07965 2.08506 2.08193 2.11620 2.08536 2.08153 2.11629 2.06907 2.10810 2.10602 2.06921 2.10796 2.10601 2.08121 2.08036 2.12160 2.08123 2.08071 2.12123 2.11214 1.95953 2.21150 2.11205 1.95934 2.21178 -0.01469 3.12954 -0.01466 3.12977 1.48474 -1.72863 -1.72716 1.34266 3.08449 -0.06844 0.01380 -3.13913 -3.09442 0.06075 -0.01868 3.13650 3.08302 -0.06945 0.01380 -3.13868 -3.09319 0.06172 -0.01881 3.13610 -0.00159 3.13724 -3.13205 0.00678 3.12089 -0.01789 -0.03187 3.11254 -0.00166 3.13769 -3.13256 0.00679 3.11224 -0.02632 -0.04008 3.10455 0.01098 -3.13070 3.13897 -0.00272 0.01130 -3.13052 3.13956 -0.00226 3.13899 -0.00650 0.00021 3.13791 3.13996 -0.00623 0.00065 3.13765 3.13964 0.00194 -0.00186 -3.13956 3.13855 0.00155 -0.00282 -3.13982 0.00002 0.00002 -0.00002 0.00000 -0.00004 -0.00001 -0.00005 -0.00006 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00007 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00007 0.00000 0.00001 0.00003 0.00002 -0.00003 -0.00006 -0.00004 -0.00004 0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 -0.00006 -0.00004 0.00012 -0.00007 -0.00005 0.00021 -0.00014 -0.00005 0.00002 -0.00003 0.00001 0.00001 0.00004 -0.00005 0.00004 0.00000 -0.00004 0.00003 0.00001 -0.00005 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00009 0.00001 0.00009 -0.00016 0.00018 0.00003 -0.00008 -0.00197 -0.00174 -0.00188 -0.00165 0.00020 0.00046 0.00011 0.00037 -0.00018 -0.00011 -0.00009 -0.00002 0.00022 0.00051 0.00000 0.00028 -0.00022 -0.00019 0.00001 0.00003 -0.00003 0.00000 -0.00029 -0.00026 -0.00051 -0.00014 -0.00025 0.00012 0.00002 0.00005 -0.00026 -0.00024 0.00025 0.00014 0.00053 0.00042 0.00000 0.00007 -0.00008 -0.00001 -0.00003 0.00000 -0.00005 -0.00002 -0.00004 -0.00007 -0.00007 -0.00010 -0.00005 -0.00004 -0.00008 -0.00007 0.00005 0.00008 -0.00001 0.00001 0.00006 0.00005 0.00003 0.00002 0.00009 0.00010 -0.00001 0.00000 -0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00006 0.00001 -0.00005 0.00000 0.00004 0.00003 0.00001 0.00002 0.00001 0.00000 0.00004 0.00000 -0.00004 -0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00005 -0.00001 0.00011 0.00006 0.00014 -0.00014 0.00002 -0.00001 -0.00002 0.00003 -0.00006 0.00018 -0.00011 -0.00001 -0.00009 0.00010 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00005 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00004 -0.00002 0.00007 -0.00005 -0.00002 0.00007 -0.00010 -0.00003 0.00013 0.00000 0.00003 -0.00004 0.00006 0.00001 -0.00001 0.00020 -0.00129 -0.00131 -0.00104 -0.00107 0.00024 0.00054 0.00000 0.00030 -0.00022 -0.00016 0.00001 0.00007 0.00017 0.00035 0.00020 0.00038 -0.00014 -0.00005 -0.00017 -0.00008 0.00000 0.00009 -0.00029 -0.00020 -0.00033 -0.00038 -0.00004 -0.00009 -0.00010 -0.00009 -0.00027 -0.00027 0.00107 0.00129 0.00125 0.00147 -0.00003 0.00000 -0.00010 -0.00006 0.00003 0.00004 -0.00006 -0.00005 0.00000 -0.00002 -0.00008 -0.00011 0.00004 -0.00005 0.00003 -0.00006 0.00001 0.00004 -0.00002 0.00001 0.00000 0.00008 -0.00001 0.00008 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00003 -0.00006 0.00006 0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00003 -0.00002 0.00003 0.00000 0.00006 0.00000 -0.00001 -0.00002 0.00002 -0.00002 -0.00008 -0.00002 -0.00009 -0.00002 0.00005 0.00002 0.00026 -0.00021 -0.00003 0.00019 -0.00017 -0.00002 -0.00004 0.00015 -0.00010 0.00000 -0.00005 0.00005 0.00006 -0.00002 -0.00004 0.00003 0.00001 -0.00004 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00007 -0.00002 0.00010 -0.00007 -0.00002 0.00009 -0.00007 0.00000 0.00006 -0.00007 0.00000 0.00007 -0.00014 0.00000 0.00014 -0.00009 0.00004 0.00005 -0.00011 0.00019 0.00001 0.00012 -0.00325 -0.00305 -0.00292 -0.00272 0.00044 0.00099 0.00011 0.00067 -0.00040 -0.00027 -0.00008 0.00006 0.00039 0.00086 0.00020 0.00067 -0.00036 -0.00024 -0.00016 -0.00005 -0.00003 0.00009 -0.00058 -0.00046 -0.00084 -0.00052 -0.00029 0.00003 -0.00008 -0.00004 -0.00054 -0.00050 0.00132 0.00143 0.00178 0.00189 -0.00003 0.00006 -0.00017 -0.00007 0.00000 0.00003 -0.00011 -0.00008 -0.00003 -0.00009 -0.00016 -0.00021 -0.00002 -0.00009 -0.00006 -0.00013 0.00007 0.00012 -0.00003 0.00002 0.00006 0.00013 0.00002 0.00009 3.44174 3.44161 2.65629 1.87930 2.65647 1.87931 2.36954 2.36949 2.84322 2.69842 2.67770 2.69848 2.67771 2.68146 2.81544 2.68151 2.81523 2.66689 2.06884 2.66685 2.06884 2.64939 2.06314 2.64936 2.06305 2.65923 2.06691 2.65925 2.06690 1.89349 1.89368 2.17096 2.04696 2.06323 2.17097 2.04715 2.06293 2.10115 2.10618 2.07580 2.10119 2.10610 2.07585 2.12611 2.07709 2.07990 2.12632 2.07719 2.07960 2.08507 2.08191 2.11619 2.08535 2.08154 2.11630 2.06900 2.10808 2.10611 2.06914 2.10795 2.10610 2.08114 2.08037 2.12167 2.08116 2.08071 2.12130 2.11200 1.95953 2.21164 2.11197 1.95939 2.21183 -0.01479 3.12972 -0.01464 3.12989 1.48149 -1.73168 -1.73008 1.33993 3.08492 -0.06744 0.01391 -3.13846 -3.09483 0.06049 -0.01876 3.13655 3.08341 -0.06859 0.01400 -3.13801 -3.09355 0.06148 -0.01897 3.13605 -0.00162 3.13732 -3.13263 0.00632 3.12006 -0.01841 -0.03216 3.11256 -0.00174 3.13765 -3.13310 0.00629 3.11356 -0.02489 -0.03830 3.10644 0.01095 -3.13064 3.13880 -0.00279 0.01130 -3.13048 3.13945 -0.00234 3.13895 -0.00659 0.00006 3.13770 3.13994 -0.00632 0.00059 3.13752 3.13971 0.00206 -0.00189 -3.13954 3.13861 0.00168 -0.00279 -3.13972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000013 0.008587 0.002335 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.119104e-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 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 27 20 28 19 20 8 9 11 10 12 13 19 14 20 15 21 16 22 17 23 18 24 17 25 18 26 1.8213 1.8212 1.4057 0.9945 1.4058 0.9945 1.2539 1.2539 1.5046 1.4279 1.417 1.428 1.417 1.419 1.4899 1.419 1.4898 1.4112 1.0948 1.4112 1.0948 1.402 1.0918 1.402 1.0917 1.4072 1.0938 1.4073 1.0938 -DE/DX = 0.0|-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 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 19 20 8 8 9 7 7 10 7 7 13 8 8 14 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 1 1 13 2 2 14 3 3 5 4 4 6 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 27 28 9 11 11 10 12 12 13 19 19 14 20 20 15 21 21 16 22 22 17 23 23 18 24 24 17 25 25 18 26 26 13 15 15 14 16 16 5 9 9 6 10 10 108.4864 108.4983 124.3718 117.2943 118.2161 124.3764 117.3024 118.1983 120.3893 120.6668 118.9408 120.389 120.6735 118.9345 121.8138 119.0094 119.1723 121.8275 119.0132 119.1549 119.465 119.2856 121.2492 119.4824 119.2627 121.2548 118.549 120.7852 120.6658 118.5571 120.7775 120.6654 119.2445 119.1961 121.559 119.2457 119.2161 121.5377 121.017 112.2729 126.7099 121.0118 112.2621 126.7258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 28 28 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 7 7 19 19 7 7 13 13 8 8 20 20 8 8 14 14 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25 12 12 26 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 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 19 19 20 20 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 19 19 19 19 14 14 14 14 20 20 20 20 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 5 9 6 10 10 12 10 12 13 19 13 19 15 21 15 21 14 20 14 20 16 22 16 22 17 23 17 23 3 5 3 5 18 24 18 24 4 6 4 6 17 25 17 25 18 26 18 26 1 15 1 15 2 16 2 16 1 13 1 13 2 14 2 -0.8415 179.3092 -0.8398 179.3225 85.0692 -99.0433 -98.9591 76.9285 176.728 -3.9213 0.7906 -179.8587 -177.2974 3.481 -1.0702 179.7081 176.644 -3.9793 0.7905 -179.8329 -177.2268 3.5364 -1.0777 179.6855 -0.0912 179.7505 -179.4531 0.3886 178.814 -1.0248 -1.8259 178.3352 -0.0952 179.7765 -179.4825 0.3891 178.3183 -1.5082 -2.2962 177.8774 0.6292 -179.3761 179.8496 -0.1556 0.6476 -179.3653 179.8834 -0.1296 179.8507 -0.3724 0.0122 179.7892 179.9062 -0.357 0.0372 179.774 179.8882 0.1111 -0.1066 -179.8836 179.8257 0.0888 -0.1613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 303.0533999999998 AuxInfo=1/0/N:15,16,11,12,13,14,17,18,7,8,9,10,19,20,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:28ClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s9;s10;s11;s12;s1s13s15;s2s14s16;s3s5s9;s4s6s10;s11;s12;s13;s14;s15;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.491202 0.000000 5.134441 7.787375 0.000000 7.882127 5.108849 6.125295 0.000000 6.312386 5.745341 2.231956 4.292169 0.000000 5.682636 6.339646 4.857388 2.231021 3.695826 0.000000 4.507085 5.990524 3.651706 4.318434 3.021444 2.812885 0.000000 5.990894 4.506653 4.274927 3.673826 2.867092 2.997651 1.484810 0.000000 3.992677 6.854520 2.354971 4.880848 2.446650 3.218839 1.408218 2.530832 0.000000 6.865514 3.993088 4.953482 2.359062 3.118486 2.445876 2.533233 1.408611 3.417852 0.000000 3.986770 6.756850 4.770306 4.969514 4.411711 3.270036 1.405467 2.481922 2.432300 3.393138 0.000000 6.746025 3.986242 4.785420 4.787624 3.474987 4.396499 2.479288 1.405237 3.383546 2.432821 3.284095 0.000000 2.690642 8.229561 2.686827 5.916017 3.629656 3.947976 2.437217 3.811668 1.404331 4.690116 2.808035 4.619527 0.000000 8.238561 2.690830 5.943540 2.666215 3.878438 3.650366 3.812642 2.436475 4.683724 1.404202 4.632181 2.807227 6.015397 0.000000 2.694607 8.140467 4.948922 5.980461 5.162859 3.982336 2.432303 3.773486 2.811683 4.664193 1.394965 4.542638 2.440629 5.966940 0.000000 8.131521 2.694153 5.800932 4.952459 4.171182 5.165498 3.771989 2.432510 4.653973 2.812895 4.546434 1.395076 5.954493 2.440578 5.865079 0.000000 1.720542 8.772467 4.072273 6.381280 4.828471 4.263722 2.786547 4.270528 2.411243 5.176156 2.406458 5.068955 1.394482 6.535623 1.399175 6.443900 0.000000 8.772603 1.720368 6.297997 4.060001 4.329101 4.845273 4.270314 2.786288 5.166846 2.412062 5.078367 2.405950 6.528511 1.394735 6.451219 1.398915 7.053284 0.000000 5.175633 6.591391 1.380434 4.875221 1.208787 3.699784 2.514193 2.955826 1.482915 3.574025 3.797453 3.630141 2.488779 4.602821 4.294243 4.644130 3.764389 5.039229 0.000000 6.607347 5.180571 5.103452 1.379929 3.460161 1.209283 2.954893 2.512425 3.580587 1.483685 3.630646 3.796802 4.618635 2.493263 4.649207 4.296462 5.051690 3.768424 3.803805 0.000000 4.850801 6.426676 5.748479 4.986381 5.112412 3.603794 2.164154 2.673883 3.420291 3.414047 1.091520 3.308369 3.899525 4.465928 2.156424 4.379541 3.398431 4.845585 4.675435 3.769559 0.000000 6.406301 4.850001 4.717956 5.771709 3.889563 5.089424 2.669927 2.164233 3.404924 3.420962 3.300696 1.091565 4.448201 3.898773 4.366843 2.156081 4.828081 3.397747 3.777739 4.674076 3.423532 0.000000 2.851749 8.979754 2.332129 6.582138 3.874369 4.668172 3.430733 4.699070 2.171454 5.511992 3.904042 5.453608 1.096009 6.799227 3.434740 6.746281 2.172240 7.313217 2.696178 5.367492 4.995534 5.247274 0.000000 8.995890 2.851445 6.663053 2.284838 4.519745 3.908837 4.701779 3.430889 5.504919 2.171849 5.472644 3.903895 6.801499 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217.78580 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 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169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74381 1.22405 0.97436 1.00984 1.08797 0.92296 1.78319 1.80289 1.80296 0.22825 0.22719 0.22720 0.68198 0.92672 0.92737 0.51958 0.95267 0.95574 0.74381 1.22405 0.97436 1.00984 1.08801 0.92301 1.78324 1.80276 1.80303 0.22825 0.22724 0.22714 0.68262 0.92462 0.92888 0.52028 0.95259 0.95390 1.13229 0.85945 0.94731 0.88407 1.21147 1.08477 1.17212 0.42825 0.31863 0.40709 1.13229 0.85946 0.94690 0.88318 1.20460 1.16676 1.09825 0.42005 0.40725 0.33200 1.13244 0.85920 0.97162 0.84621 1.09513 1.21210 1.10435 0.22011 0.41440 0.35457 1.13245 0.85919 0.97157 0.84606 1.10256 1.12006 1.18839 0.21646 0.37625 0.40269 1.17431 0.81371 0.75377 0.46138 0.91368 0.84922 0.85142 -0.17964 0.05098 0.06865 1.17431 0.81371 0.75318 0.46020 0.91479 0.84162 0.85969 -0.18577 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0.51545 0.22507 0.50556 0.19704 0.50461 0.19195 0.51271 0.22811 0.51271 0.22768 0.46902 0.14458 0.46847 0.14351 -0.0617 0.2527 0.7523 0.7960 -140.1516 -116.2188 -115.1288 4.1767 -0.6427 -0.1483 -16.3185 7.6142 8.7043 4.1767 -0.6427 -0.1483 -1.8381 4.8805 -53.7628 -2.0281 -4.8097 -17.2773 -0.5154 -6.2896 -35.2328 -35.1098 -7202.7095 -1066.1328 -1054.5694 60.8641 0.9142 109.7953 -38.3337 6.3942 26.7457 -1340.8420 -1316.3176 -246.1448 -5.1641 1.2129 46.6072 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 0 303.0533999999998 AuxInfo=1/0/N:15,16,11,12,13,14,17,18,7,8,9,10,19,20,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:28ClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s9;s10;s11;s12;s1s13s15;s2s14s16;s3s5s9;s4s6s10;s11;s12;s13;s14;s15;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.778732 0.000000 5.222522 8.222065 0.000000 8.218311 5.221905 6.065956 0.000000 6.476611 5.952804 2.316177 4.446191 0.000000 5.951295 6.476409 4.432338 2.316183 3.528152 0.000000 4.652236 6.153383 3.736684 4.430920 2.976157 2.825838 0.000000 6.153095 4.652604 4.430968 3.736603 2.824638 2.976582 1.504598 0.000000 4.113001 7.100352 2.404812 5.011579 2.454696 3.121809 1.427910 2.593950 0.000000 7.099006 4.113095 5.009323 2.404644 3.124524 2.454741 2.594072 1.427985 3.500734 0.000000 4.102177 6.866843 4.842818 5.153152 4.386460 3.488612 1.416970 2.495375 2.441303 3.493181 0.000000 6.868009 4.102334 5.156980 4.842374 3.484921 4.386811 2.495483 1.416970 3.493794 2.441141 3.212160 0.000000 2.788829 8.470891 2.710237 6.098986 3.689155 3.947636 2.470292 3.879005 1.418966 4.799690 2.815825 4.706411 0.000000 8.469749 2.788759 6.098318 2.709980 3.950309 3.689025 3.879103 2.470393 4.800095 1.419010 4.705464 2.815532 6.147568 0.000000 2.792461 8.272116 5.014180 6.212654 5.186428 4.244458 2.471381 3.815331 2.836741 4.792869 1.411242 4.502517 2.451763 6.070965 0.000000 8.273060 2.792695 6.216913 5.013681 4.241809 5.186563 3.815439 2.471508 4.793685 2.836663 4.502064 1.411200 6.071981 2.451496 5.843423 0.000000 1.821278 8.964470 4.111782 6.606965 4.882279 4.420445 2.830962 4.332277 2.436434 5.305857 2.422841 5.096733 1.402002 6.662866 1.407243 6.494791 0.000000 8.964594 1.821211 6.609478 4.111446 4.420919 4.882412 4.332650 2.831396 5.306875 2.436660 5.096099 2.422923 6.663742 1.401971 6.494364 1.407262 7.147961 0.000000 5.288440 6.918063 1.405654 4.965662 1.253923 3.450203 2.535510 3.038735 1.489878 3.643001 3.816831 3.827501 2.505840 4.745263 4.326368 4.886915 3.792003 5.253098 0.000000 6.915661 5.288195 4.959950 1.405751 3.456188 1.253898 3.039039 2.535561 3.642865 1.489764 3.826980 3.816680 4.744374 2.505699 4.885824 4.326173 5.251541 3.791984 3.779500 0.000000 4.959504 6.476125 5.832855 5.170114 5.074682 3.890804 2.170471 2.665905 3.433551 3.507744 1.094783 3.167797 3.910597 4.514837 2.167104 4.259668 3.414082 4.810190 4.701067 3.986848 0.000000 6.478621 4.959510 5.176164 5.832550 3.885531 5.075378 2.666175 2.170511 3.508710 3.433481 3.168367 1.094781 4.516519 3.910301 4.260967 2.166876 4.811797 3.414021 3.987541 4.701109 3.213082 0.000000 2.932399 9.242042 2.305108 6.746778 3.950732 4.597863 3.453582 4.761768 2.172796 5.606554 3.907551 5.561600 1.091772 6.930348 3.444406 6.889995 2.178458 7.463780 2.697006 5.455999 5.002332 5.349654 0.000000 9.239981 2.932439 6.744775 2.304467 4.602186 3.949998 4.761626 3.453487 5.606726 2.172554 5.560176 3.907214 6.929906 1.091732 6.888322 3.444216 7.462264 2.178454 5.456886 2.696432 5.347459 5.001993 7.669177 0.000000 2.926411 8.928348 6.074304 6.935961 6.265148 5.050339 3.461674 4.678688 3.930510 5.605374 2.183578 5.263523 3.441529 6.819715 1.093772 6.540734 2.178703 7.204978 5.420089 5.680518 2.504751 4.972955 4.347858 7.612452 0.000000 8.929810 2.926848 6.941706 6.073813 5.046477 6.265263 4.678656 3.461694 5.606186 3.930423 5.263029 2.183451 6.820914 3.441324 6.540833 1.093764 7.205645 2.178709 5.681630 5.419887 4.971594 2.504286 7.614424 4.347800 7.176034 0.000000 6.193550 8.268542 0.994482 6.268048 2.370814 4.915692 4.481026 4.931441 3.258106 5.353826 5.690964 5.584687 3.701652 6.290229 5.967403 6.484796 5.103627 6.781593 1.962484 5.311734 6.630854 5.678351 3.263563 6.857214 7.038344 7.177764 0.000000 8.264737 6.192752 6.266418 0.994493 4.929819 2.371005 4.931828 4.481202 5.356177 3.258064 5.581630 5.690785 6.291007 3.701348 6.481072 5.967037 6.779336 5.103285 5.317157 1.962717 5.673382 6.630902 6.859133 3.262689 7.172587 7.037968 6.467340 0.000000 0.5376686 0.1452251 0.1413250 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= 217 217 217 217 217 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 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53092 LenC2= 8983 LenP2D= 29019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.68D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 215 215 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1757.70068432002 -1757.64872150458 0.051962815434 -1757.93751020650 -0.288788701922 -1757.95274940711 -0.015239200603 -1758.09759670829 -0.144847301179 -1758.09992802765 -0.002331319367 -1758.10033837847 -0.000410350816 -1758.10037606239 -0.000037683920 -1758.10038409927 -0.000008036875 -1758.10052588304 -0.000141783780 -1758.10052503725 0.000000845800 -1758.10052612838 -0.000001091138 -1758.10052633624 -0.000000207859 -1758.10052640866 -0.000000072422 -1758.10052641021 -0.000000001547 -1758.10052641041 -0.000000000198 -1758.10052641042 -0.000000000009 -1758.10052641041 0.000000000006 -1758.10052641 18 1.752829800505e+03 -7.589069129788e+03 2.356531267638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.42765871e-02 9.94346395e-02 2.95982430e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.047424969 -0.004220935 0.001544983 -0.047398445 0.004470421 0.002393707 0.025616725 0.018069958 -0.005148195 -0.026281797 -0.008197703 -0.015097915 -0.069202863 -0.007549165 -0.018496667 0.070774582 -0.009681818 -0.001124692 -0.006308165 -0.003520166 0.000533605 0.006475668 0.001087031 0.001956789 -0.001724821 0.002036761 -0.002032516 0.001004222 -0.002291121 -0.002231785 -0.003911000 -0.001479485 0.003285901 0.004807308 0.001827957 0.002978554 0.005574805 0.005018480 -0.004069916 -0.005623824 -0.004698712 -0.005095813 0.002040141 -0.005562000 0.005632941 -0.002933896 0.005318455 0.005818521 -0.026606931 0.002846645 -0.002183219 0.026732283 -0.002911546 -0.002091778 0.047085714 0.002725220 0.014769086 -0.048361690 0.008227860 0.003455339 -0.001470821 -0.000733034 0.000931528 0.001624507 0.000731808 0.000967406 -0.001910441 -0.001402990 0.001875763 0.002539749 0.001605528 0.002157945 0.001300793 -0.000778407 0.000879812 -0.001315425 0.000751111 0.000983626 -0.002298944 -0.004881817 0.002541752 0.002347595 0.003191665 0.004865238 0.070774582 0.016806222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1758.12142407164 -1758.12144528065 -0.000021209005 -1758.12144474534 0.000000535309 -1758.12144541336 -0.000000668021 -1758.12144541838 -0.000000005025 -1758.12144543189 -0.000000013507 -1758.12144543198 -0.000000000086 -1758.12144543204 -0.000000000063 -1758.12144543204 -0.000000000005 -1758.12144543 9 1.751644087380e+03 -7.525782472910e+03 2.325530178707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.712332 -100.712318 -18.818527 -18.818527 -18.775114 -18.775095 -10.049184 -10.049169 -9.981832 -9.981823 -9.952033 -9.951907 -9.951109 -9.951107 -9.940068 -9.940057 -9.936368 -9.936360 -9.934312 -9.934279 -9.191328 -9.191314 -7.017170 -7.017155 -7.003340 -7.003326 -7.002946 -7.002931 -1.025566 -1.024895 -0.944683 -0.943639 -0.832467 -0.824183 -0.791071 -0.772174 -0.723072 -0.721525 -0.713799 -0.668726 -0.629038 -0.617660 -0.582065 -0.573232 -0.552592 -0.527783 -0.500168 -0.479697 -0.466143 -0.446775 -0.443059 -0.436737 -0.422542 -0.422501 -0.413569 -0.409598 -0.409114 -0.402585 -0.399051 -0.371028 -0.361889 -0.360501 -0.355514 -0.347602 -0.346510 -0.343853 -0.327323 -0.303211 -0.299880 -0.286685 -0.282028 -0.278372 -0.278346 -0.257341 -0.256697 -0.249436 -0.248094 -0.229484 -0.225149 -0.107867 -0.101668 -0.063224 -0.061154 -0.024116 -0.023953 -0.015408 -0.009595 0.031919 0.032179 0.082905 0.084450 0.090291 0.104384 0.122120 0.127276 0.129838 0.140072 0.145806 0.146291 0.158476 0.172813 0.176603 0.183724 0.193764 0.199265 0.209680 0.227131 0.241077 0.252605 0.255622 0.255794 0.266451 0.275553 0.276513 0.283378 0.301188 0.307173 0.316670 0.321414 0.333593 0.338550 0.348007 0.349205 0.354210 0.358405 0.361294 0.361814 0.369320 0.383704 0.389946 0.395739 0.403023 0.405021 0.406257 0.422588 0.426055 0.433885 0.444742 0.455084 0.468305 0.472772 0.478939 0.484542 0.506103 0.515463 0.516952 0.523461 0.574324 0.575662 0.591082 0.591191 0.607785 0.611722 0.615645 0.625334 0.637320 0.639034 0.653917 0.661322 0.683863 0.685907 0.694093 0.695784 0.708343 0.723079 0.750219 0.754792 0.781477 0.790592 0.800278 0.808457 0.809361 0.817165 0.840341 0.857933 0.858559 0.899481 0.899612 0.935570 0.946317 0.973762 0.980134 0.982893 0.987980 1.018084 1.034009 1.039843 1.078238 1.091278 1.137912 1.147417 1.148405 1.168260 1.182908 1.226630 1.248978 1.317756 1.338064 1.432503 1.447949 1.604211 1.634969 1.734444 1.777686 5.866783 5.866876 5.898556 5.898877 5.902665 5.903603 8.802493 8.812632 22.218212 22.392038 22.466966 22.489065 22.543405 22.559673 22.567117 22.596337 22.666553 22.666821 22.677578 22.691396 22.759485 22.772480 41.453748 41.464215 41.541423 41.566744 217.705543 217.715890 137.016878 137.016878 29.116086 29.116086 29.116635 29.116639 15.955651 15.956283 15.955904 15.956058 15.954191 15.953008 15.953510 15.953472 15.954405 15.954680 15.952887 15.953204 15.954017 15.954270 21.398126 21.398125 20.478996 20.478997 20.497599 20.497598 20.497693 20.497692 2.498830 2.508841 2.838959 2.858687 1.692137 1.868686 2.288217 2.331158 1.640434 1.687938 2.125370 2.096283 1.763376 1.733632 1.569804 1.537793 1.928152 1.787866 1.306398 1.735776 1.651516 1.574511 1.505655 1.466472 1.937675 1.938490 1.772841 1.722560 1.466005 1.752507 1.691858 1.911139 1.298739 1.321697 1.899800 1.653359 1.989975 1.754920 1.860466 1.791783 1.827096 2.349841 2.408527 2.397240 2.398888 1.348315 1.354052 2.123919 2.208280 2.060552 1.979463 1.820950 1.803582 1.580260 1.561810 2.690973 2.686413 2.007860 1.988374 1.605201 1.609890 1.925239 1.911010 1.523606 1.398619 1.269638 1.759784 2.116345 1.374519 1.351024 2.161948 1.479937 1.762069 1.214051 1.311987 1.744812 1.665851 1.410163 1.497360 1.610555 1.747162 1.501619 1.801468 1.638605 1.322306 1.181931 1.324360 1.675227 1.514006 1.756246 1.718297 1.721742 1.971123 1.485122 2.104962 1.665658 2.085290 2.340380 2.157000 1.831529 2.037103 1.596034 2.008006 2.204339 1.870019 1.982521 1.845556 2.066264 2.149237 1.895999 2.352345 2.697706 1.680517 2.222163 1.971272 2.097912 2.594777 2.021289 2.713124 2.211838 2.443163 2.546036 3.131605 2.351799 2.350306 3.122579 2.543770 2.703130 2.659166 2.775157 2.815984 3.103013 2.938564 2.829486 2.661163 2.476348 2.638119 2.717139 2.829808 2.754659 2.634928 2.712680 2.586807 2.843412 2.930593 2.779356 2.814556 2.754919 2.670619 2.699831 2.996902 3.077052 3.008457 2.931149 2.898723 2.846404 2.970152 3.091342 3.030307 3.192346 2.993776 2.875093 3.157567 3.082953 3.088910 3.041023 3.252044 3.300010 2.746282 2.773240 3.012542 3.071288 4.775115 4.842440 5.233089 5.295607 16.518483 16.518444 16.516036 16.519696 16.573693 16.578458 34.863894 34.867479 57.410379 57.404215 57.406273 57.404466 57.402005 57.403626 57.406625 57.406142 57.396375 57.393941 57.407350 57.393966 57.378881 57.391165 105.852898 105.851907 105.840097 105.839329 561.926391 561.937751 1.751644087380D+03 PT3605.300S 2018-03-24T19:19:34.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O O O C C C C C C C C C C C C C C H H H H H H H H 0.001277 0.002359 -0.445455 -0.450745 -0.210132 -0.215675 0.242513 0.246686 0.138992 0.120759 -0.345067 -0.356284 -0.288310 -0.282850 -0.216166 -0.217412 -0.155773 -0.155861 0.079300 0.097051 0.257269 0.259477 0.297399 0.303446 0.259179 0.259608 0.386399 0.388017 0.00000 -18.77510 -10.04918 -10.04917 -9.98183 -9.98182 -9.95203 -9.95191 -9.95111 -9.95111 -9.94007 -9.94006 -9.93637 -9.93636 -9.93431 -9.93428 -9.19133 -9.19131 -7.01717 -7.01715 -7.00334 -7.00333 -7.00295 -7.00293 -1.02557 -1.02489 -0.94468 -0.94364 -0.83247 -0.82418 -0.79107 -0.77217 -0.72307 -0.72152 -0.71380 -0.66873 -0.62904 -0.61766 -0.58206 -0.57323 -0.55259 -0.52778 -0.50017 -0.47970 -0.46614 -0.44677 -0.44306 -0.43674 -0.42254 -0.42250 -0.41357 -0.40960 -0.40911 -0.40259 -0.39905 -0.37103 -0.36189 -0.36050 -0.35551 -0.34760 -0.34651 -0.34385 -0.32732 -0.30321 -0.29988 -0.28669 -0.28203 -0.27837 -0.27835 -0.25734 -0.25670 -0.24944 -0.24809 -0.22948 -0.22515 -0.10787 -0.10167 -0.06322 -0.06115 -0.02412 -0.02395 -0.01541 -0.00960 0.03192 0.03218 0.08290 0.08445 0.09029 0.10438 0.12212 0.12728 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22402 0.97468 1.01021 1.08942 0.92660 1.78180 1.80280 1.80286 0.22891 0.22753 0.22750 0.65702 0.92157 0.92260 0.56153 0.97085 0.97052 0.74384 1.22402 0.97468 1.01021 1.08942 0.92659 1.78181 1.80274 1.80292 0.22891 0.22760 0.22743 0.65716 0.91998 0.92405 0.56173 0.97273 0.96837 1.13236 0.85938 0.95202 0.89410 1.18086 1.13943 1.12624 0.41386 0.38059 0.36372 1.13236 0.85938 0.95200 0.89413 1.18070 1.16757 1.09825 0.41379 0.41082 0.33371 1.13254 0.85912 0.97534 0.86701 1.06305 1.15076 1.15886 0.22242 0.40733 0.40475 1.13254 0.85912 0.97533 0.86702 1.06344 1.12283 1.18647 0.22297 0.40225 0.40920 1.17436 0.81374 0.75342 0.48158 0.90359 0.83647 0.84806 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0.81373 0.80395 0.26321 0.83274 0.78235 0.82538 0.09914 0.15907 0.15698 0.51363 0.23089 0.51364 0.23095 0.50619 0.18887 0.50621 0.18883 0.51072 0.22785 0.51073 0.22787 0.47111 0.13927 0.47111 0.13930 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O O O C C C C C C C C C C C C C C H H H H H H H H -0.044252 -0.044186 -0.442571 -0.442723 -0.241183 -0.241151 0.262760 0.262907 0.127683 0.127761 -0.348215 -0.348052 -0.282864 -0.282795 -0.224188 -0.224088 -0.107577 -0.107836 0.088899 0.088838 0.255481 0.255413 0.304943 0.304960 0.261423 0.261396 0.389616 0.389598 0.00000 8.60928969e-04 -1.76797865e-02 2.84360779e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0022 -0.0449 0.7228 0.7242 -144.9970 -118.6730 -113.2271 4.6588 0.3421 -0.2805 -19.3646 6.9594 12.4052 4.6588 0.3421 -0.2805 -1.5406 -5.4714 -64.8006 3.8179 -3.3541 -23.1893 -4.3435 -3.8159 -36.3806 -35.3439 -7739.6855 -989.4667 -1198.5567 11.5432 8.6853 54.3131 -15.5403 11.6701 21.5968 -1391.5424 -1419.4537 -254.9250 0.7670 0.1969 27.5628 0 -1758.1214454 6.739E-9 2.35E-5 -14.3971165,5.174124,9.2229924,3.4636927,0.2543783,-0.2085796 C01 [X(C14H8Cl2O4)] 0.0008609 -0.0176798 0.2843608 @ 0.000019344 -0.000005488 0.000002069 -0.000021534 0.000004608 -0.000000093 -0.000037563 -0.000006990 0.000006327 0.000055275 0.000025041 0.000005679 0.000056281 0.000009411 -0.000005099 -0.000055637 -0.000004452 0.000015729 0.000029275 0.000019783 0.000005403 -0.000038680 -0.000018114 -0.000010308 -0.000033860 -0.000003703 -0.000025119 0.000017355 0.000017543 0.000006993 -0.000014199 -0.000003447 0.000007079 0.000027639 -0.000004714 0.000005352 0.000059848 -0.000013255 0.000010202 -0.000041187 -0.000009993 0.000000401 0.000033944 -0.000009665 0.000008481 -0.000050773 0.000003568 0.000000339 -0.000079457 0.000007715 -0.000011728 0.000079636 0.000008268 0.000005202 -0.000029658 -0.000000692 0.000004119 0.000032170 -0.000022361 -0.000030753 -0.000001955 0.000001019 -0.000003368 -0.000001385 -0.000002314 -0.000001258 -0.000003128 -0.000007580 0.000001995 0.000001682 0.000011797 0.000003921 -0.000007268 -0.000000117 -0.000003950 0.000005622 -0.000001340 -0.000002945 0.000016829 0.000002847 0.000002439 -0.000018616 0.000002626 0.000002892 303.0533999999998 AuxInfo=1/0/N:15,16,11,12,13,14,17,18,7,8,9,10,19,20,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:28ClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s9;s10;s11;s12;s1s13s15;s2s14s16;s3s5s9;s4s6s10;s11;s12;s13;s14;s15;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000280497 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H8Cl2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.0533999999998 0 1 AuxInfo=1/0/N:15,16,11,12,13,14,17,18,7,8,9,10,19,20,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:28ClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s9;s10;s11;s12;s1s13s15;s2s14s16;s3s5s9;s4s6s10;s11;s12;s13;s14;s15;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23889.inp" -scrdir="/scratch/" chk=000280497-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 000280497 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000030 0.025309 0.008445 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.028571e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1690.4867682217 232 536 232 79 79 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 0 303.0533999999998 AuxInfo=1/0/N:15,16,11,12,13,14,17,18,7,8,9,10,19,20,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:28ClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s9;s10;s11;s12;s1s13s15;s2s14s16;s3s5s9;s4s6s10;s11;s12;s13;s14;s15;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.778732 0.000000 5.222522 8.222066 0.000000 8.218311 5.221905 6.065957 0.000000 6.476611 5.952804 2.316177 4.446191 0.000000 5.951295 6.476410 4.432338 2.316183 3.528152 0.000000 4.652236 6.153383 3.736684 4.430920 2.976157 2.825838 0.000000 6.153095 4.652604 4.430969 3.736603 2.824638 2.976583 1.504599 0.000000 4.113002 7.100351 2.404812 5.011579 2.454695 3.121809 1.427910 2.593950 0.000000 7.099006 4.113095 5.009323 2.404644 3.124524 2.454741 2.594072 1.427985 3.500733 0.000000 4.102178 6.866843 4.842818 5.153151 4.386459 3.488612 1.416970 2.495375 2.441303 3.493180 0.000000 6.868009 4.102334 5.156980 4.842374 3.484921 4.386811 2.495483 1.416969 3.493794 2.441141 3.212160 0.000000 2.788830 8.470890 2.710237 6.098986 3.689154 3.947636 2.470292 3.879005 1.418966 4.799690 2.815825 4.706410 0.000000 8.469749 2.788759 6.098318 2.709979 3.950309 3.689025 3.879103 2.470392 4.800094 1.419010 4.705463 2.815532 6.147567 0.000000 2.792461 8.272115 5.014179 6.212654 5.186427 4.244458 2.471381 3.815331 2.836741 4.792869 1.411243 4.502516 2.451763 6.070964 0.000000 8.273060 2.792695 6.216913 5.013681 4.241810 5.186564 3.815439 2.471508 4.793685 2.836663 4.502064 1.411200 6.071981 2.451496 5.843423 0.000000 1.821279 8.964469 4.111782 6.606965 4.882278 4.420445 2.830962 4.332277 2.436434 5.305856 2.422841 5.096733 1.402003 6.662865 1.407243 6.494790 0.000000 8.964594 1.821211 6.609479 4.111446 4.420919 4.882413 4.332650 2.831395 5.306874 2.436660 5.096099 2.422923 6.663742 1.401971 6.494364 1.407262 7.147960 0.000000 5.288440 6.918063 1.405654 4.965663 1.253923 3.450203 2.535510 3.038735 1.489877 3.643001 3.816831 3.827501 2.505840 4.745262 4.326368 4.886915 3.792002 5.253098 0.000000 6.915661 5.288194 4.959950 1.405751 3.456187 1.253899 3.039039 2.535560 3.642864 1.489764 3.826979 3.816679 4.744374 2.505698 4.885824 4.326173 5.251540 3.791983 3.779500 0.000000 4.959505 6.476125 5.832856 5.170114 5.074682 3.890805 2.170472 2.665906 3.433551 3.507743 1.094783 3.167797 3.910597 4.514837 2.167105 4.259668 3.414082 4.810190 4.701067 3.986848 0.000000 6.478622 4.959510 5.176165 5.832550 3.885532 5.075378 2.666175 2.170511 3.508710 3.433481 3.168367 1.094781 4.516520 3.910301 4.260967 2.166875 4.811797 3.414020 3.987541 4.701108 3.213082 0.000000 2.932400 9.242042 2.305108 6.746778 3.950731 4.597863 3.453582 4.761769 2.172797 5.606555 3.907552 5.561600 1.091773 6.930348 3.444405 6.889995 2.178458 7.463780 2.697007 5.455999 5.002333 5.349654 0.000000 9.239981 2.932439 6.744776 2.304467 4.602186 3.949999 4.761626 3.453487 5.606726 2.172554 5.560175 3.907214 6.929906 1.091732 6.888322 3.444216 7.462263 2.178454 5.456885 2.696432 5.347460 5.001993 7.669178 0.000000 2.926411 8.928348 6.074304 6.935962 6.265148 5.050339 3.461674 4.678689 3.930510 5.605373 2.183579 5.263523 3.441529 6.819715 1.093773 6.540734 2.178703 7.204978 5.420089 5.680518 2.504751 4.972955 4.347859 7.612452 0.000000 8.929811 2.926847 6.941706 6.073813 5.046478 6.265264 4.678656 3.461694 5.606186 3.930424 5.263029 2.183451 6.820914 3.441324 6.540833 1.093764 7.205644 2.178709 5.681630 5.419887 4.971594 2.504286 7.614424 4.347801 7.176034 0.000000 6.193550 8.268542 0.994482 6.268048 2.370813 4.915692 4.481026 4.931441 3.258106 5.353825 5.690963 5.584687 3.701651 6.290228 5.967402 6.484796 5.103626 6.781592 1.962484 5.311733 6.630854 5.678350 3.263563 6.857214 7.038343 7.177764 0.000000 8.264737 6.192752 6.266418 0.994493 4.929819 2.371005 4.931828 4.481202 5.356177 3.258064 5.581630 5.690785 6.291006 3.701348 6.481072 5.967037 6.779336 5.103285 5.317156 1.962718 5.673382 6.630902 6.859134 3.262689 7.172587 7.037969 6.467340 0.000000 C14H8Cl2O4 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 0 303.0533999999998 AuxInfo=1/0/N:15,16,11,12,13,14,17,18,7,8,9,10,19,20,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:28ClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s9;s10;s11;s12;s1s13s15;s2s14s16;s3s5s9;s4s6s10;s11;s12;s13;s14;s15;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5376686 0.1452252 0.1413250 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53092 LenC2= 8983 LenP2D= 29019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.68D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 215 215 215 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1757.73992571629 -1757.60584947968 0.134076236610 -1757.92772069731 -0.321871217625 -1757.88866419602 0.039056501289 -1758.08160190339 -0.192937707371 -1758.11998197754 -0.038380074147 -1758.12080131479 -0.000819337257 -1758.12113202324 -0.000330708449 -1758.12118982552 -0.000057802280 -1758.12119328037 -0.000003454844 -1758.12144402509 -0.000250744728 -1758.12144380345 0.000000221640 -1758.12144415416 -0.000000350702 -1758.12144444495 -0.000000290793 -1758.12144451883 -0.000000073881 -1758.12144451945 -0.000000000616 -1758.12144451975 -0.000000000305 -1758.12144451980 -0.000000000047 -1758.12144451984 -0.000000000037 -1758.12144452 19 1.751644097347e+03 -7.525782446766e+03 2.325530136677e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777696. IVT= 183238 IEndB= 183238 NGot= 939524096 MDV= 574070953 LenX= 574070953 LenY= 574016688 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371603058. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.39D-14 1.15D-09 XBig12= 6.08D+02 9.03D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.39D-14 1.15D-09 XBig12= 2.68D+02 3.92D+00. 84 vectors produced by pass 2 Test12= 1.39D-14 1.15D-09 XBig12= 1.44D+00 2.17D-01. 84 vectors produced by pass 3 Test12= 1.39D-14 1.15D-09 XBig12= 3.36D-03 8.37D-03. 81 vectors produced by pass 4 Test12= 1.39D-14 1.15D-09 XBig12= 8.48D-07 1.22D-04. 20 vectors produced by pass 5 Test12= 1.39D-14 1.15D-09 XBig12= 1.49D-10 1.02D-06. 3 vectors produced by pass 6 Test12= 1.39D-14 1.15D-09 XBig12= 4.89D-14 2.57D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 440 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.665 -0.053 151.030 -10.799 0.021 129.599 544.029 -0.265 292.632 -23.674 0.049 239.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2262.100S 2018-03-24T19:29:09.000+01:00 -100.71233 -100.71232 -18.81853 -18.81853 -18.77512 -18.77509 -10.04919 -10.04917 -9.98184 -9.98182 -9.95203 -9.95191 -9.95111 -9.95111 -9.94007 -9.94005 -9.93637 -9.93636 -9.93432 -9.93427 -9.19133 -9.19131 -7.01717 -7.01716 -7.00334 -7.00333 -7.00294 -7.00293 -1.02557 -1.02490 -0.94468 -0.94364 -0.83247 -0.82418 -0.79107 -0.77217 -0.72307 -0.72153 -0.71380 -0.66873 -0.62904 -0.61766 -0.58206 -0.57323 -0.55259 -0.52778 -0.50017 -0.47970 -0.46614 -0.44677 -0.44306 -0.43674 -0.42254 -0.42250 -0.41357 -0.40960 -0.40912 -0.40259 -0.39905 -0.37103 -0.36189 -0.36050 -0.35551 -0.34760 -0.34651 -0.34385 -0.32732 -0.30321 -0.29988 -0.28669 -0.28203 -0.27837 -0.27835 -0.25734 -0.25670 -0.24944 -0.24809 -0.22948 -0.22515 -0.10787 -0.10167 -0.06322 -0.06115 -0.02412 -0.02395 -0.01541 -0.00960 0.03192 0.03218 0.08290 0.08445 0.09029 0.10439 0.12211 0.12727 0.12984 0.14007 0.14580 0.14629 0.15847 0.17281 0.17660 0.18372 0.19376 0.19926 0.20967 0.22711 0.24107 0.25261 0.25562 0.25579 0.26645 0.27555 0.27650 0.28338 0.30118 0.30717 0.31667 0.32141 0.33359 0.33855 0.34800 0.34920 0.35421 0.35841 0.36130 0.36181 0.36932 0.38371 0.38995 0.39573 0.40302 0.40502 0.40625 0.42258 0.42606 0.43388 0.44473 0.45508 0.46830 0.47277 0.47894 0.48454 0.50611 0.51546 0.51695 0.52346 0.57432 0.57566 0.59109 0.59119 0.60779 0.61173 0.61565 0.62533 0.63733 0.63903 0.65392 0.66132 0.68386 0.68591 0.69409 0.69578 0.70835 0.72308 0.75022 0.75480 0.78148 0.79059 0.80028 0.80845 0.80936 0.81716 0.84034 0.85793 0.85856 0.89949 0.89962 0.93557 0.94631 0.97376 0.98013 0.98290 0.98797 1.01809 1.03401 1.03983 1.07823 1.09127 1.13791 1.14742 1.14840 1.16826 1.18291 1.22661 1.24898 1.31775 1.33806 1.43250 1.44795 1.60421 1.63497 1.73444 1.77769 5.86678 5.86688 5.89855 5.89888 5.90266 5.90360 8.80249 8.81263 22.21821 22.39204 22.46696 22.48906 22.54340 22.55967 22.56712 22.59634 22.66655 22.66682 22.67758 22.69140 22.75949 22.77248 41.45375 41.46421 41.54142 41.56674 217.70554 217.71589 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O O O C C C C C C C C C C C C C C H H H H H H H H -0.044250 -0.044186 -0.442575 -0.442714 -0.241197 -0.241129 0.262797 0.263044 0.127661 0.127631 -0.348219 -0.348075 -0.282873 -0.282803 -0.224176 -0.224098 -0.107586 -0.107827 0.088940 0.088780 0.255487 0.255428 0.304944 0.304962 0.261424 0.261393 0.389615 0.389600 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O O O O C C C C C C C C C C C C C C -0.044250 -0.044186 -0.052959 -0.053114 -0.241197 -0.241129 0.262797 0.263044 0.127661 0.127631 -0.092731 -0.092647 0.022071 0.022159 0.037248 0.037294 -0.107586 -0.107827 0.088940 0.088780 0.00000 -1.24082647e-04 -2.84953669e-01 1.81328609e-03 2.86665079e+02 -5.27547116e-02 1.51029519e+02 -1.07991734e+01 2.13050592e-02 1.29598766e+02 -3.9183 -3.6689 0.0015 0.0015 0.0030 2.2701 18.6235 34.6192 38.6000 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 18.5979 34.6036 38.5903 45.7108 59.7644 115.3150 126.5294 142.1055 155.3627 160.4615 164.1496 209.6273 279.8275 285.2920 347.6414 352.8097 365.0884 368.4105 406.3569 418.4160 432.4547 448.9106 492.3432 548.0152 556.0874 582.7088 591.8198 596.2561 612.0000 613.1207 663.0252 694.7255 696.2805 700.0863 770.2922 774.2888 800.8505 826.2004 828.7126 838.6541 921.2306 921.5862 961.1190 964.6502 984.6413 1005.7685 1009.6293 1091.0107 1094.6465 1113.6663 1124.8842 1161.0601 1161.8867 1247.2165 1264.4176 1280.1265 1307.2749 1308.9652 1361.8359 1367.1715 1381.0762 1388.4843 1459.5020 1490.5955 1566.9113 1568.8240 1593.1416 1594.1098 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