Gaussian 09 GINC-KIMIK2025 CBGUSER 000244922 EM64L-G09RevD.01 23-Jan-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 265.02859999999987 0 1 AuxInfo=1/0/N:17,15,10,12,11,7,8,13,9,14,16,2,1,6,4,5,3/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:28ClClOO1O1NCC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;;s6;s7;s1s8;s8;s9;s10;s2s11s12;s4s6;s3;s3s5s14;s15;s7;s7;s10;s6;s11;s12;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14854.inp" -scrdir="/scratch/" chk=000244922.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 000244922 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 14 15 15 15 17 17 17 9 13 15 16 14 16 7 14 21 8 18 19 9 10 11 12 20 13 22 13 23 16 17 24 25 26 27 28 1.7262 1.721 1.4695 1.3601 1.2123 1.2025 1.4825 1.3847 1.0173 1.5079 1.1208 1.1165 1.4023 1.404 1.3958 1.3969 1.0941 1.3971 1.0916 1.3981 1.0913 1.5487 1.5123 1.1043 1.1063 1.0976 1.0975 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 15 7 7 14 6 6 6 8 8 18 7 7 9 1 1 8 8 8 12 9 9 13 10 10 13 2 2 11 4 4 6 3 3 3 17 17 24 3 3 5 15 15 15 26 26 27 3 6 6 6 7 7 7 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 15 15 15 16 16 16 17 17 17 17 17 17 16 14 21 21 8 18 19 18 19 19 9 10 10 8 11 11 12 20 20 13 22 22 13 23 23 11 12 12 6 16 16 17 24 25 24 25 25 5 14 14 26 27 28 27 28 28 118.2817 120.0084 116.5307 122.418 110.6752 109.1572 108.7648 110.7172 111.333 106.0575 121.4607 120.1657 118.3706 119.4804 118.241 122.2771 120.7474 119.5698 119.6804 117.6133 121.2063 121.1801 119.0085 120.4946 120.4963 118.8545 119.1742 121.9711 124.4125 121.9751 113.6112 110.0086 108.2669 100.2079 112.9678 113.5558 110.9801 125.1101 108.1996 126.6878 111.3116 111.8052 111.3852 107.5325 107.1855 107.3834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 15 15 14 14 14 21 21 21 7 7 21 21 6 6 18 18 19 19 7 7 10 10 7 7 9 9 1 1 8 8 8 8 20 20 9 9 22 22 10 10 23 23 4 4 6 6 3 3 3 24 24 24 25 25 25 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 7 7 7 7 7 7 14 14 14 14 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 17 24 25 5 14 8 18 19 8 18 19 4 16 4 16 9 10 9 10 9 10 1 11 1 11 12 20 12 20 13 22 13 22 13 23 13 23 2 12 2 12 2 11 2 11 3 5 3 5 26 27 28 26 27 28 26 27 28 -76.1187 47.7653 164.0317 2.7755 -176.6764 97.3102 -24.7881 -140.0832 -71.2932 166.6085 51.3134 6.2431 -174.1583 174.1543 -6.2471 79.3147 -100.0395 -159.5055 21.1403 -41.7832 138.8627 -1.0873 179.37 178.2781 -1.2646 -179.5033 1.0611 1.1228 -178.3128 -178.9955 0.8031 0.5527 -179.6487 -0.3005 179.9786 179.1345 -0.5865 -179.8645 0.3204 0.3369 -179.4783 179.7428 -0.4426 -0.5363 179.2784 94.813 -84.6279 -84.7967 95.7625 -171.8854 -51.5969 68.552 67.0083 -172.7032 -52.5543 -60.5084 59.7801 179.929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 168 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= 8778 NPrTT= 43753 LenC2= 7379 LenP2D= 23390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.01D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00399 0.00589 0.00623 0.00735 0.01109 0.01468 0.02048 0.02080 0.02099 0.02109 0.02119 0.02122 0.02127 0.02128 0.02137 0.02318 0.04156 0.04951 0.05119 0.05326 0.05510 0.05644 0.05866 0.06432 0.09960 0.11629 0.13264 0.13746 0.15129 0.15703 0.15969 0.15998 0.16000 0.16017 0.16024 0.17996 0.21452 0.21665 0.22097 0.22350 0.23949 0.24659 0.24916 0.24973 0.24990 0.25077 0.25399 0.26216 0.26325 0.29698 0.31078 0.31632 0.31844 0.31975 0.33002 0.33079 0.33217 0.33680 0.33936 0.33985 0.34340 0.34457 0.34620 0.34739 0.35928 0.41755 0.41872 0.42092 0.45033 0.45262 0.45645 0.46081 0.47924 0.48559 0.52370 0.88327 1.00948 RFO step: Lambda=-1.96248028D-07. 1 2 3 0.00244272 0.00000322 0.00000000 0.00000218 0.00000101 0.00000101 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.46516 3.43872 2.83695 2.64769 2.38758 2.34934 2.78682 2.60232 1.93377 2.88170 2.08377 2.08429 2.67243 2.68142 2.65980 2.66778 2.06936 2.66250 2.06441 2.66087 2.06560 2.92371 2.89151 2.08620 2.08127 2.08949 2.08521 2.08381 2.03579 2.10967 2.10107 2.06959 1.97039 1.87287 1.88293 1.90641 1.92822 1.90117 2.14117 2.10061 2.04132 2.08392 2.04843 2.15080 2.12559 2.06684 2.09055 2.04984 2.11622 2.11713 2.06945 2.10898 2.10476 2.06934 2.08453 2.12930 2.17294 2.11358 1.99664 1.93002 1.88453 1.80679 1.94816 1.96245 1.92548 2.17275 1.93286 2.17757 1.91029 1.93868 1.93639 1.88815 1.88621 1.90273 -1.49768 0.63837 2.67990 -0.02408 3.11732 1.53739 -0.56403 -2.61010 -1.52182 2.65995 0.61388 0.02749 -3.12158 3.08816 -0.06091 1.42538 -1.70207 -2.77569 0.38004 -0.68474 2.47099 -0.00828 -3.14073 3.11962 -0.01283 3.13718 0.01736 0.00895 -3.11087 -3.12639 0.01481 0.00624 -3.13575 0.00111 -3.13848 3.12064 -0.01895 -3.14013 0.00469 0.00187 -3.13650 3.13661 -0.00824 -0.00698 3.13136 -3.11832 0.02307 0.03047 -3.11132 -3.06789 -0.98409 1.13531 1.11692 -3.08247 -0.96306 -1.05780 1.02600 -3.13779 0.00004 0.00000 0.00000 -0.00010 0.00003 -0.00006 -0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00006 -0.00001 -0.00003 -0.00002 0.00000 -0.00003 -0.00002 -0.00004 -0.00001 -0.00011 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00005 0.00004 -0.00006 0.00000 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00005 -0.00001 0.00001 0.00000 -0.00006 0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00006 -0.00007 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00007 -0.00004 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 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 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00014 0.00007 -0.00004 0.00008 -0.00003 0.00000 -0.00004 0.00000 0.00001 -0.00005 0.00001 -0.00001 -0.00002 0.00001 -0.00003 -0.00002 -0.00004 -0.00001 -0.00019 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00005 -0.00006 0.00008 -0.00028 0.00014 -0.00010 -0.00011 0.00008 0.00004 0.00007 0.00002 0.00004 -0.00002 -0.00002 -0.00004 -0.00005 0.00009 -0.00002 0.00001 0.00001 -0.00012 0.00005 0.00007 -0.00002 0.00002 0.00001 -0.00001 -0.00009 0.00010 -0.00015 -0.00024 0.00039 0.00019 -0.00006 -0.00009 -0.00004 -0.00006 0.00005 -0.00013 0.00012 0.00000 -0.00004 -0.00001 0.00001 -0.00008 0.00005 0.00007 0.00081 0.00084 0.00083 0.00032 0.00006 0.00078 0.00086 0.00086 0.00183 0.00191 0.00191 -0.00043 0.00051 -0.00148 -0.00054 -0.00020 -0.00007 -0.00038 -0.00025 -0.00028 -0.00015 0.00006 0.00015 -0.00006 0.00003 -0.00015 -0.00025 -0.00003 -0.00013 0.00009 0.00005 0.00000 -0.00004 0.00000 -0.00004 0.00010 0.00007 -0.00003 -0.00003 0.00000 0.00001 0.00004 0.00003 0.00007 0.00006 0.00091 0.00065 0.00000 -0.00025 0.00032 0.00019 0.00028 0.00029 0.00017 0.00025 0.00029 0.00017 0.00025 0.00022 0.00004 0.00007 -0.00017 0.00007 -0.00002 -0.00001 -0.00005 0.00002 -0.00006 0.00003 0.00003 -0.00013 0.00000 -0.00004 -0.00001 -0.00001 -0.00003 -0.00005 -0.00006 -0.00003 -0.00030 -0.00008 -0.00001 0.00001 -0.00002 -0.00002 -0.00004 0.00018 -0.00001 -0.00027 0.00023 -0.00025 -0.00006 -0.00003 0.00017 0.00015 0.00002 0.00002 0.00004 -0.00006 -0.00017 -0.00005 0.00022 -0.00005 0.00006 -0.00001 -0.00024 0.00012 0.00012 -0.00001 0.00003 -0.00002 -0.00002 -0.00012 0.00014 0.00021 -0.00017 -0.00005 -0.00007 0.00002 -0.00018 -0.00001 0.00003 0.00021 0.00031 -0.00015 -0.00016 -0.00009 0.00011 0.00000 -0.00005 0.00002 0.00000 0.00103 0.00098 0.00113 0.00025 0.00065 0.00195 0.00193 0.00195 0.00256 0.00253 0.00256 0.00107 0.00044 0.00045 -0.00018 -0.00191 -0.00164 -0.00203 -0.00176 -0.00180 -0.00153 0.00017 0.00023 -0.00009 -0.00003 -0.00019 -0.00023 0.00007 0.00003 0.00006 0.00005 0.00000 -0.00001 -0.00008 0.00000 -0.00004 0.00004 -0.00008 -0.00001 -0.00007 0.00000 0.00012 0.00005 0.00005 -0.00003 -0.00223 -0.00182 -0.00163 -0.00122 0.00005 0.00001 0.00008 0.00008 0.00004 0.00012 -0.00020 -0.00025 -0.00017 0.00025 0.00007 0.00009 -0.00031 0.00014 -0.00005 0.00007 -0.00009 0.00001 -0.00010 0.00003 0.00005 -0.00018 0.00001 -0.00005 -0.00003 0.00001 -0.00006 -0.00008 -0.00010 -0.00004 -0.00049 -0.00007 -0.00001 0.00000 -0.00003 -0.00002 -0.00009 0.00012 0.00006 -0.00055 0.00037 -0.00035 -0.00017 0.00004 0.00021 0.00022 0.00004 0.00006 0.00002 -0.00008 -0.00021 -0.00010 0.00031 -0.00007 0.00008 0.00000 -0.00036 0.00018 0.00018 -0.00003 0.00004 -0.00001 -0.00003 -0.00020 0.00023 0.00006 -0.00040 0.00034 0.00012 -0.00004 -0.00027 -0.00005 -0.00003 0.00026 0.00018 -0.00003 -0.00016 -0.00013 0.00010 0.00000 -0.00012 0.00007 0.00007 0.00183 0.00182 0.00196 0.00057 0.00072 0.00273 0.00279 0.00281 0.00438 0.00445 0.00446 0.00064 0.00095 -0.00103 -0.00072 -0.00212 -0.00172 -0.00241 -0.00201 -0.00208 -0.00169 0.00023 0.00039 -0.00015 0.00000 -0.00034 -0.00048 0.00004 -0.00010 0.00015 0.00010 0.00000 -0.00005 -0.00008 -0.00004 0.00006 0.00011 -0.00012 -0.00004 -0.00007 0.00001 0.00016 0.00008 0.00011 0.00004 -0.00132 -0.00117 -0.00163 -0.00148 0.00037 0.00020 0.00036 0.00038 0.00021 0.00037 0.00009 -0.00008 0.00008 3.46541 3.43879 2.83704 2.64738 2.38772 2.34929 2.78688 2.60223 1.93378 2.88160 2.08380 2.08434 2.67226 2.68143 2.65975 2.66776 2.06936 2.66244 2.06434 2.66078 2.06556 2.92322 2.89144 2.08619 2.08127 2.08946 2.08519 2.08372 2.03591 2.10973 2.10052 2.06995 1.97004 1.87270 1.88297 1.90663 1.92844 1.90121 2.14123 2.10063 2.04124 2.08371 2.04833 2.15111 2.12552 2.06692 2.09055 2.04948 2.11640 2.11731 2.06941 2.10903 2.10474 2.06931 2.08433 2.12954 2.17300 2.11318 1.99699 1.93015 1.88449 1.80651 1.94811 1.96243 1.92574 2.17294 1.93284 2.17741 1.91016 1.93878 1.93639 1.88803 1.88629 1.90280 -1.49585 0.64019 2.68186 -0.02351 3.11803 1.54012 -0.56123 -2.60728 -1.51744 2.66439 0.61834 0.02813 -3.12063 3.08714 -0.06162 1.42326 -1.70379 -2.77810 0.37803 -0.68683 2.46930 -0.00805 -3.14034 3.11947 -0.01282 3.13685 0.01689 0.00898 -3.11098 -3.12624 0.01491 0.00624 -3.13580 0.00103 -3.13852 3.12071 -0.01884 -3.14024 0.00465 0.00180 -3.13649 3.13677 -0.00816 -0.00686 3.13140 -3.11965 0.02190 0.02884 -3.11280 -3.06752 -0.98389 1.13568 1.11729 -3.08226 -0.96270 -1.05771 1.02592 -3.13770 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000025 0.007447 0.002442 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.499549e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 14 15 15 15 17 17 17 9 13 15 16 14 16 7 14 21 8 18 19 9 10 11 12 20 13 22 13 23 16 17 24 25 26 27 28 1.8337 1.8197 1.5012 1.4011 1.2635 1.2432 1.4747 1.3771 1.0233 1.5249 1.1027 1.103 1.4142 1.4189 1.4075 1.4117 1.0951 1.4089 1.0924 1.4081 1.0931 1.5472 1.5301 1.104 1.1014 1.1057 1.1034 1.1027 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 15 7 7 14 6 6 6 8 8 18 7 7 9 1 1 8 8 8 12 9 9 13 10 10 13 2 2 11 4 4 6 3 3 3 17 17 24 3 3 5 15 15 15 26 26 27 3 6 6 6 7 7 7 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 15 15 15 16 16 16 17 17 17 17 17 17 16 14 21 21 8 18 19 18 19 19 9 10 10 8 11 11 12 20 20 13 22 22 13 23 23 11 12 12 6 16 16 17 24 25 24 25 25 5 14 14 26 27 28 27 28 28 116.6423 120.875 120.3826 118.5785 112.8951 107.3074 107.8838 109.2294 110.4787 108.929 122.6802 120.356 116.9591 119.4 117.3664 123.2316 121.7873 118.4214 119.7797 117.4469 121.2506 121.3024 118.5705 120.8358 120.5936 118.5647 119.435 122.0001 124.5 121.0994 114.3991 110.5821 107.9757 103.5213 111.6213 112.4403 110.3218 124.4896 110.745 124.7654 109.4516 111.0782 110.9471 108.183 108.0722 109.0185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 16 16 16 15 15 14 14 14 21 21 21 7 7 21 21 6 6 18 18 19 19 7 7 10 10 7 7 9 9 1 1 8 8 8 8 20 20 9 9 22 22 10 10 23 23 4 4 6 6 3 3 3 24 24 24 25 25 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 16 16 7 7 7 7 7 7 14 14 14 14 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 24 25 5 14 8 18 19 8 18 19 4 16 4 16 9 10 9 10 9 10 1 11 1 11 12 20 12 20 13 22 13 22 13 23 13 23 2 12 2 12 2 11 2 11 3 5 3 5 26 27 28 26 27 28 26 27 -85.8107 36.5759 153.5472 -1.3795 178.6092 88.086 -32.3163 -149.5474 -87.1939 152.4037 35.1726 1.5753 -178.8532 176.9388 -3.4898 81.668 -97.5217 -159.0353 21.775 -39.233 141.5773 -0.4743 -179.9504 178.7412 -0.7349 179.7474 0.9949 0.5126 -178.2399 -179.1287 0.8485 0.3573 -179.6655 0.0637 -179.8218 178.7997 -1.0858 -179.9159 0.269 0.1069 -179.7082 179.7145 -0.472 -0.3997 179.4138 -178.6667 1.322 1.7458 -178.2656 -175.777 -56.3842 65.0487 63.9948 -176.6125 -55.1795 -60.6076 58.7852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 265.02859999999987 AuxInfo=1/0/N:17,15,10,12,11,7,8,13,9,14,16,2,1,6,4,5,3/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:28ClClOO1O1NCC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;;s6;s7;s1s8;s8;s9;s10;s2s11s12;s4s6;s3;s3s5s14;s15;s7;s7;s10;s6;s11;s12;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.366695 0.000000 6.001906 9.356284 0.000000 5.518203 7.471573 3.128992 0.000000 5.850716 8.065023 2.275344 3.203782 0.000000 3.387928 6.698233 3.061615 2.298782 3.278339 0.000000 3.046655 6.021639 4.439852 2.828222 4.629544 1.482472 0.000000 2.707205 4.513798 5.461702 3.628089 5.047285 2.459668 1.507891 0.000000 1.726207 3.974204 6.147030 4.839532 5.608088 3.220980 2.539202 1.402341 0.000000 4.002030 3.989529 6.125917 3.716846 5.414734 3.387426 2.524445 1.404045 2.410204 0.000000 2.684840 2.689754 7.306632 5.871021 6.439713 4.484263 3.833451 2.450606 1.395825 2.815563 0.000000 4.510886 2.694917 7.282609 4.964131 6.261744 4.597980 3.813408 2.434783 2.784877 1.396908 2.444453 0.000000 3.973772 1.721033 7.789956 5.894148 6.715202 5.024031 4.300658 2.792790 2.389176 2.408383 1.397147 1.398119 0.000000 4.713329 7.314493 2.358870 1.212256 2.463651 1.384728 2.483654 3.344950 4.314263 3.816797 5.430541 5.030181 5.704315 0.000000 7.087196 10.474351 1.469506 4.479362 2.766010 4.431111 5.856530 6.803674 7.365367 7.466445 8.461752 8.545729 8.981005 3.754025 0.000000 5.439620 8.181788 1.360140 2.420005 1.202452 2.456388 3.850872 4.584374 5.291002 5.092136 6.322446 6.147144 6.676857 1.548703 2.429703 0.000000 6.769867 10.420347 2.442763 5.408060 3.144576 4.761766 6.219840 7.019384 7.297367 7.836180 8.322197 8.799615 9.004617 4.443611 1.512251 3.092144 0.000000 4.121038 6.497447 4.644143 2.444540 4.980763 2.131756 1.120785 2.173846 3.439335 2.647706 4.605770 4.031324 4.809053 2.592205 6.110927 4.118311 6.716409 0.000000 2.740688 6.510811 4.880196 3.741772 5.399582 2.123492 1.116511 2.178362 2.767368 3.364389 4.122010 4.542144 4.820311 3.304849 6.251430 4.539358 6.502484 1.787461 0.000000 4.870448 4.853910 5.960398 3.163865 5.359085 3.515263 2.724617 2.164400 3.404313 1.094123 3.909580 2.159180 3.401465 3.602481 7.328438 4.962992 7.903027 2.406121 3.664199 0.000000 2.900191 6.779635 3.120383 3.207120 3.274169 1.017288 2.140063 2.844698 3.160876 3.955055 4.402522 5.002888 5.166024 2.112509 4.301714 2.613977 4.305562 3.022514 2.452533 4.291194 0.000000 2.839602 2.851110 7.985934 6.835819 7.099772 5.264382 4.710812 3.440453 2.172251 3.907114 1.091559 3.434803 2.173170 6.286963 9.054062 7.046607 8.748067 5.567094 4.844364 5.001104 5.008700 0.000000 5.602012 2.846989 7.953397 5.421298 6.815478 5.441777 4.688885 3.424990 3.876100 2.165497 3.429714 1.091273 2.166605 5.672439 9.198686 6.771500 9.545173 4.719821 5.477050 2.492491 5.929427 4.331954 0.000000 7.749900 10.638185 2.096689 4.596699 2.613837 4.959057 6.374832 7.204539 7.834140 7.688653 8.837788 8.701683 9.215999 4.048345 1.104261 2.626353 2.193069 6.549286 6.917768 7.471702 4.933827 9.470448 9.249713 0.000000 7.666471 11.308706 1.989839 4.920166 3.778672 4.962954 6.294695 7.405235 8.028297 8.106602 9.207804 9.272410 9.755340 4.316681 1.106262 3.234762 2.201789 6.444868 6.573027 7.901861 4.900845 9.818795 9.932755 1.821533 0.000000 7.756656 11.408781 3.402196 6.422692 4.040863 5.858214 7.313028 8.108321 8.346759 8.917667 9.340131 9.855762 10.034952 5.506866 2.167501 4.109792 1.097578 7.798633 7.567622 8.977847 5.384429 9.718351 10.587258 2.598526 2.567257 0.000000 6.186937 10.302960 2.658289 5.547319 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73120 -100.71842 -18.81537 -18.77746 -18.75562 -14.04088 -10.03908 -10.01939 -9.98086 -9.97768 -9.96628 -9.95617 -9.93950 -9.93637 -9.92952 -9.92852 -9.89963 -9.21249 -9.19963 -7.03755 -7.02498 -7.02449 -7.02389 -7.01152 -7.01086 -1.04669 -0.99190 -0.96563 -0.87058 -0.85400 -0.83368 -0.77805 -0.72563 -0.71280 -0.69482 -0.65202 -0.61880 -0.58231 -0.57127 -0.54804 -0.53865 -0.49738 -0.48215 -0.46336 -0.44961 -0.43906 -0.43227 -0.42780 -0.41306 -0.41064 -0.40807 -0.38799 -0.38314 -0.37470 -0.36935 -0.36246 -0.35784 -0.34932 -0.34339 -0.33636 -0.33198 -0.31046 -0.29844 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 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0.13857 1.17438 0.81398 0.75579 0.60955 0.81293 0.96062 0.82511 0.03478 0.01297 0.13783 1.17445 0.81405 0.79447 0.22984 0.85445 0.85882 0.81129 0.12519 0.04511 0.13075 1.17442 0.81421 0.75421 0.59128 0.71869 0.94778 0.91998 0.07915 0.11114 0.14305 1.17453 0.81387 0.80860 0.26225 0.86352 0.74720 0.88072 0.09819 0.16180 0.08705 1.17419 0.81440 0.72756 0.67034 0.93766 0.87847 0.92177 0.23339 0.12911 0.19693 0.50038 0.23786 0.50552 0.23647 0.51237 0.22029 0.49290 0.18455 0.50873 0.21323 0.51218 0.22669 0.51135 0.25595 0.51391 0.25938 0.50964 0.26129 0.51064 0.26127 0.50861 0.23158 1.5138 2.7303 -0.7782 3.2174 -97.0076 -116.5925 -116.9762 7.3186 3.8082 0.4629 13.1845 -6.4004 -6.7841 7.3186 3.8082 0.4629 235.7297 10.2571 -37.9547 6.5412 -11.5553 2.0633 20.3427 9.5791 1.5645 -4.9286 -6532.2983 -1336.2278 -827.2362 377.8139 315.8838 445.5389 -36.1571 206.1739 -12.5174 -1337.4014 -1374.8420 -370.5661 7.2553 64.5496 156.1830 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 0 265.02859999999987 AuxInfo=1/0/N:17,15,10,12,11,7,8,13,9,14,16,2,1,6,4,5,3/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:28ClClOO1O1NCC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;;s6;s7;s1s8;s8;s9;s10;s2s11s12;s4s6;s3;s3s5s14;s15;s7;s7;s10;s6;s11;s12;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.546475 0.000000 5.076801 8.572802 0.000000 5.610592 7.310888 3.604179 0.000000 6.814274 9.129490 2.341228 2.909398 0.000000 3.552133 6.886191 2.613198 2.337443 3.627181 0.000000 3.153434 6.177256 4.078916 2.858495 4.936347 1.474720 0.000000 2.812176 4.652417 4.854850 3.510295 5.647193 2.500005 1.524931 0.000000 1.833684 4.083970 5.298554 4.745601 6.476263 3.314565 2.579573 1.414190 0.000000 4.115736 4.104122 5.656845 3.495655 5.930677 3.421810 2.554574 1.418944 2.415117 0.000000 2.777813 2.783553 6.383559 5.719584 7.431085 4.587862 3.887083 2.482471 1.407504 2.830217 0.000000 4.637708 2.795054 6.685142 4.706250 6.946028 4.661981 3.864381 2.473213 2.804401 1.411730 2.463812 0.000000 4.086080 1.819693 6.984844 5.672073 7.616783 5.113941 4.357569 2.832743 2.407129 2.424245 1.408934 1.408074 0.000000 4.825540 7.362589 2.427432 1.263451 2.476462 1.377087 2.481021 3.310328 4.314112 3.755653 5.419648 4.971770 5.666532 0.000000 6.221821 9.712931 1.501249 4.902120 2.796452 4.111272 5.570720 6.288796 6.604185 7.067246 7.598400 8.007772 8.229539 3.827818 0.000000 5.608301 8.369411 1.401097 2.451402 1.243217 2.459738 3.852639 4.626724 5.388644 5.124775 6.435111 6.206229 6.769921 1.547159 2.470471 0.000000 6.536565 9.404165 2.492009 5.523362 3.374543 4.862755 6.263743 6.653457 6.797980 7.306349 7.557306 8.021111 8.122202 4.539881 1.530123 3.236265 0.000000 4.203996 6.614735 4.608632 2.508829 5.010799 2.087645 1.102683 2.156141 3.441932 2.646231 4.620768 4.046120 4.826858 2.588327 6.102452 4.091115 6.879659 0.000000 2.789762 6.651850 4.479745 3.833478 5.672231 2.095308 1.102961 2.172285 2.780573 3.384524 4.153633 4.584284 4.862606 3.314918 5.911558 4.520148 6.714889 1.794855 0.000000 4.977000 4.969191 5.717304 2.911839 5.609491 3.506134 2.733724 2.166019 3.406774 1.095056 3.925076 2.174338 3.419702 3.515855 7.136837 4.948972 7.476935 2.395817 3.674491 0.000000 3.215251 7.217492 2.137670 3.229293 3.801117 1.023308 2.179099 3.052274 3.471631 4.160004 4.747923 5.277228 5.495682 2.071649 3.543126 2.558079 4.317454 2.986425 2.408259 4.410441 0.000000 2.901557 2.923199 6.954971 6.700017 8.198196 5.376905 4.763105 3.469787 2.184003 3.922652 1.092441 3.455342 2.185841 6.286877 8.060955 7.176952 7.924321 5.581824 4.873409 5.017486 5.368075 0.000000 5.730628 2.930279 7.443877 5.126562 7.412914 5.495083 4.737983 3.463394 3.897443 2.183970 3.451218 1.093069 2.178103 5.600671 8.737550 6.816456 8.695015 4.736738 5.521795 2.515984 6.186284 4.355479 0.000000 7.130259 10.474905 2.120249 4.980230 2.470247 4.615454 6.084067 6.919125 7.402062 7.591792 8.431560 8.598126 8.963130 4.070624 1.103972 2.580869 2.192004 6.447217 6.476136 7.510757 4.215764 8.973216 9.253064 0.000000 6.144012 10.162816 2.059103 5.623044 3.779674 4.454561 5.844704 6.639511 6.823487 7.583533 7.871022 8.547573 8.657631 4.459221 1.101360 3.288499 2.200190 6.458029 5.985422 7.732711 3.704040 8.240006 9.360546 1.810048 0.000000 7.468088 10.382110 3.445407 6.553906 4.180383 5.917713 7.330376 7.743187 7.837002 8.408692 8.567480 9.098494 9.158827 5.587714 2.165802 4.208980 1.105712 7.944808 7.731796 8.577714 5.325584 8.870079 9.762041 2.552560 2.541276 0.000000 5.820680 8.709531 2.731080 5.725952 4.056252 4.740363 6.028299 6.241950 6.175006 6.969038 6.840133 7.572401 7.499556 4.678210 2.184791 3.641986 1.103446 6.781864 6.421215 7.296811 4.094497 7.095486 8.308064 3.109576 2.553465 1.789318 0.000000 6.882129 9.125756 2.797764 5.140017 2.910972 4.925407 6.295995 6.582492 6.850484 7.029006 7.524272 7.684168 7.902546 4.349041 2.182581 3.053855 1.102706 6.807484 6.908906 7.112124 4.589103 7.977827 8.244217 2.518131 3.113090 1.787465 1.796270 0.000000 0.5580229 0.1676730 0.1591947 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= 192 194 194 194 194 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 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= 8778 NPrTT= 43753 LenC2= 7458 LenP2D= 23552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.83D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 192 192 192 193 194 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1624.84525346616 -1624.68002751544 0.165225950722 -1625.08022925467 -0.400201739228 -1625.07974023204 0.000489022624 -1625.20833058948 -0.128590357435 -1625.24494815975 -0.036617570273 -1625.24577789877 -0.000829739017 -1625.24606255693 -0.000284658158 -1625.24608444206 -0.000021885130 -1625.24605978761 0.000024654450 -1625.24605661802 0.000003169587 -1625.24606058573 -0.000003967708 -1625.24606051081 0.000000074915 -1625.24606062340 -0.000000112591 -1625.24606062770 -0.000000004291 -1625.24606062779 -0.000000000094 -1625.24606062782 -0.000000000028 -1625.24606062782 -0.000000000004 -1625.24606063 18 1.620412153384e+03 -6.578077320934e+03 1.960220380067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.95583321e-01 1.07419126e+00 -3.06179408e-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 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.024728585 0.040858094 -0.006252991 -0.037856793 0.001751570 0.027069483 0.000906902 0.002311525 -0.021350805 -0.021238498 -0.065856952 -0.028079873 -0.004644749 -0.015568953 0.073356411 -0.005456645 -0.005253766 -0.006974887 0.005411189 -0.000447685 -0.015533766 0.003747856 -0.004085589 -0.008690201 -0.017869124 -0.024541410 0.005173187 0.000739678 -0.006573305 -0.002936575 -0.001081173 0.004029979 0.002181795 -0.002815323 -0.008997375 0.000801994 0.019991087 -0.001369241 -0.014658116 0.021525811 0.062977307 0.028591641 0.008986821 -0.004262640 -0.007209414 -0.014216768 0.011871659 -0.059766184 0.000359045 0.007449191 0.009606053 0.003087032 0.006867528 0.010535991 0.000455480 -0.004161438 0.005975656 0.000799254 0.000223131 -0.000910932 0.004930092 0.002103004 0.002409379 -0.000365399 0.000766191 0.000479956 -0.001430476 -0.000856558 0.000720676 0.002410510 0.000834196 0.001188701 0.004144356 -0.000061528 0.007141377 0.005297155 -0.000574749 0.000868408 0.000220563 0.002331336 -0.004927496 -0.000766467 -0.001763522 0.001190530 0.073356411 0.018337720 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1625.27349031714 -1625.27350575719 -0.000015440053 -1625.27350043029 0.000005326899 -1625.27350618914 -0.000005758846 -1625.27350638911 -0.000000199970 -1625.27350640955 -0.000000020445 -1625.27350641223 -0.000000002678 -1625.27350641230 -0.000000000067 -1625.27350641229 0.000000000004 -1625.27350641 9 1.619384232664e+03 -6.552475580520e+03 1.948081704292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.725722 -100.716988 -18.827466 -18.783020 -18.755408 -14.046845 -10.048333 -10.024049 -9.991316 -9.988283 -9.973892 -9.960918 -9.949136 -9.944790 -9.936960 -9.936225 -9.906768 -9.204697 -9.195972 -7.030277 -7.021854 -7.016787 -7.016535 -7.007971 -7.007561 -1.028221 -0.966225 -0.952066 -0.867492 -0.838733 -0.805581 -0.769015 -0.727671 -0.711813 -0.696224 -0.659193 -0.616513 -0.580871 -0.573021 -0.548111 -0.537752 -0.500384 -0.482517 -0.459391 -0.451807 -0.438453 -0.433275 -0.427062 -0.411636 -0.408760 -0.405968 -0.383922 -0.379986 -0.374927 -0.366723 -0.361829 -0.356306 -0.344128 -0.339510 -0.335767 -0.326864 -0.315282 -0.293944 -0.292579 -0.281716 -0.277885 -0.253172 -0.249027 -0.242407 -0.232707 -0.222422 -0.103181 -0.069026 -0.067977 -0.051028 -0.009513 0.016940 0.028396 0.057575 0.074266 0.088016 0.091493 0.095614 0.108588 0.116407 0.131317 0.133546 0.139958 0.144478 0.149666 0.156153 0.159869 0.175858 0.180181 0.184425 0.193935 0.205512 0.223611 0.226864 0.243105 0.246504 0.249341 0.262200 0.270021 0.274907 0.286011 0.287100 0.293603 0.305429 0.314486 0.319915 0.326478 0.333428 0.337034 0.342161 0.355491 0.367129 0.370891 0.383725 0.389583 0.391858 0.408199 0.415205 0.426238 0.432114 0.437550 0.459094 0.462383 0.488397 0.498380 0.511716 0.525087 0.530107 0.542244 0.564120 0.584228 0.593967 0.606448 0.627656 0.638114 0.660680 0.678434 0.684972 0.704213 0.714147 0.733306 0.745936 0.758374 0.769428 0.781912 0.800266 0.809877 0.825883 0.840658 0.849619 0.857812 0.881725 0.885993 0.911713 0.932768 0.949840 0.968375 0.978764 0.993729 1.000106 1.010680 1.065029 1.069727 1.074963 1.092582 1.110854 1.129552 1.166767 1.187506 1.197030 1.232942 1.270729 1.349580 1.399931 1.472229 1.649078 1.675831 1.735741 5.857012 5.867004 5.887053 5.894754 5.896281 5.920716 8.764347 8.854526 22.245602 22.310446 22.468864 22.480977 22.534875 22.552943 22.583114 22.598384 22.638760 22.654515 22.754262 31.470137 41.484493 41.521023 41.548084 217.659681 217.767539 137.016856 137.016885 29.116003 29.116689 29.117382 22.045107 15.956553 15.957015 15.955624 15.956644 15.959805 15.957555 15.954884 15.953866 15.954677 15.954736 15.956813 21.398212 21.398121 20.479446 20.478951 20.497522 20.497326 20.497634 20.497742 2.477975 2.526654 2.801723 2.085375 1.893588 2.563334 2.386484 1.687989 1.779015 1.942047 1.854935 1.758137 1.519882 1.735104 1.748677 1.489667 1.669144 1.395720 1.386499 1.528201 1.406893 1.734272 1.504292 1.608528 1.507763 2.013645 1.511797 1.549748 1.230744 1.829307 1.611098 1.713367 1.504170 1.514056 1.797157 1.819097 1.666264 2.092428 2.143892 2.407952 2.316079 2.492679 1.565374 1.929830 1.932647 2.366839 2.279527 1.501969 1.632008 2.703063 2.754765 2.423040 2.204935 1.824249 1.427086 1.296362 1.211117 1.653689 1.378896 1.620218 1.807990 1.306569 1.434002 0.898230 1.359334 1.281126 1.167533 1.446900 1.600263 1.495625 1.586891 1.445299 1.880325 1.313094 1.435841 1.473653 1.437341 1.442806 1.405152 1.532072 1.623022 1.730185 1.513907 1.590967 1.718963 1.686341 1.698666 2.267329 1.653431 1.821131 1.905156 2.171194 2.487482 1.822270 1.997871 1.779076 2.267258 1.959149 2.311453 2.206585 2.087767 2.033360 2.355637 2.219988 2.407147 2.389151 2.316302 3.019990 2.564750 2.189830 2.337890 2.791266 2.185340 2.992250 2.619001 3.078264 2.743509 3.167247 2.655140 2.696803 2.778265 2.789070 2.787071 2.591184 2.696192 2.749671 2.723894 2.741125 2.652478 2.691640 2.754755 2.791658 2.884933 2.816553 2.957251 2.957142 2.893829 3.060940 3.067017 2.861345 2.952312 2.834839 2.620725 2.586452 3.380248 2.744942 2.742095 3.016057 3.224116 3.146690 2.817000 2.937639 3.042557 3.192901 3.593643 5.043287 5.159648 5.293826 16.518577 16.516603 16.550963 16.572554 16.545964 16.515987 34.838585 34.903427 57.409110 57.415898 57.405259 57.407458 57.390859 57.399257 57.400125 57.380852 57.390807 57.395990 57.384409 80.074018 105.848515 105.841950 105.843918 561.883976 562.006174 1.619384232664D+03 PT3520.100S 2018-01-23T19:49:15.000+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 N C C C C C C C C C C C H H H H H H H H H H H -0.005654 0.006067 -0.229680 -0.200654 -0.178479 -0.323920 -0.587209 0.624864 -0.323345 -0.366194 -0.207918 -0.221289 -0.137930 0.161582 -0.253911 0.102273 -0.683826 0.261769 0.258015 0.267341 0.322554 0.278042 0.261134 0.232699 0.226704 0.229078 0.228087 0.259800 0.00000 -14.04684 -10.04833 -10.02405 -9.99132 -9.98828 -9.97389 -9.96092 -9.94914 -9.94479 -9.93696 -9.93623 -9.90677 -9.20470 -9.19597 -7.03028 -7.02185 -7.01679 -7.01653 -7.00797 -7.00756 -1.02822 -0.96622 -0.95207 -0.86749 -0.83873 -0.80558 -0.76902 -0.72767 -0.71181 -0.69622 -0.65919 -0.61651 -0.58087 -0.57302 -0.54811 -0.53775 -0.50038 -0.48252 -0.45939 -0.45181 -0.43845 -0.43327 -0.42706 -0.41164 -0.40876 -0.40597 -0.38392 -0.37999 -0.37493 -0.36672 -0.36183 -0.35631 -0.34413 -0.33951 -0.33577 -0.32686 -0.31528 -0.29394 -0.29258 -0.28172 -0.27789 -0.25317 -0.24903 -0.24241 -0.23271 -0.22242 -0.10318 -0.06903 -0.06798 -0.05103 -0.00951 0.01694 0.02840 0.05758 0.07427 0.08802 0.09149 0.09561 0.10859 0.11641 0.13132 0.13355 0.13996 0.14448 0.14967 0.15615 0.15987 0.17586 0.18018 0.18442 0.19393 0.20551 0.22361 0.22686 0.24311 0.24650 0.24934 0.26220 0.27002 0.27491 0.28601 0.28710 0.29360 0.30543 0.31449 0.31991 0.32648 0.33343 0.33703 0.34216 0.35549 0.36713 0.37089 0.38372 0.38958 0.39186 0.40820 0.41521 0.42624 0.43211 0.43755 0.45909 0.46238 0.48840 0.49838 0.51172 0.52509 0.53011 0.54224 0.56412 0.58423 0.59397 0.60645 0.62766 0.63811 0.66068 0.67843 0.68497 0.70421 0.71415 0.73331 0.74594 0.75837 0.76943 0.78191 0.80027 0.80988 0.82588 0.84066 0.84962 0.85781 0.88173 0.88599 0.91171 0.93277 0.94984 0.96838 0.97876 0.99373 1.00011 1.01068 1.06503 1.06973 1.07496 1.09258 1.11085 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22402 0.97478 1.00990 1.08882 0.93068 1.79667 1.79086 1.79992 0.22798 0.22820 0.22775 0.84339 0.77228 0.88467 0.86092 0.73619 0.91921 0.74384 1.22401 0.97466 1.01030 1.08992 0.92766 1.79185 1.80252 1.79305 0.22834 0.22721 0.22830 0.78275 0.92170 0.79735 0.76048 0.94879 0.78619 1.13240 0.85931 0.94817 0.89509 1.08133 1.10377 1.23060 0.30234 0.28828 0.46148 1.13254 0.85915 0.97675 0.86271 1.20115 1.09034 1.07755 0.37067 0.26987 0.38870 1.13257 0.85909 0.98276 0.85261 1.19796 1.14776 1.02072 0.35188 0.30487 0.33792 1.15918 0.83112 0.82931 0.69582 0.99343 0.99660 1.11661 0.18167 0.12623 0.38823 1.17425 0.81422 0.72632 0.71887 0.77520 0.99241 0.89251 0.04545 0.28653 0.14529 1.17438 0.81397 0.75710 0.34370 0.85395 0.89148 0.84305 0.02399 -0.33548 0.03964 1.17451 0.81383 0.74532 0.71914 0.83908 0.83135 0.85775 0.14308 -0.01452 0.16681 1.17441 0.81402 0.75773 0.55559 0.83643 0.94598 0.82258 0.10505 0.18861 0.15194 1.17435 0.81405 0.75189 0.51601 0.84381 0.94849 0.83657 0.06767 0.14532 0.11195 1.17437 0.81410 0.75383 0.51950 0.86295 0.91432 0.84202 0.15758 0.03171 0.15325 1.17451 0.81399 0.75181 0.65035 0.79356 0.94476 0.79295 0.08647 -0.02745 0.11487 1.17451 0.81413 0.79175 0.25831 0.86739 0.84946 0.78222 0.11370 0.06161 0.15024 1.17446 0.81419 0.75272 0.60807 0.70126 0.97525 0.89118 0.08405 0.16586 0.08616 1.17466 0.81393 0.81040 0.26559 0.87705 0.79281 0.76638 0.11018 0.06004 0.14672 1.17422 0.81441 0.72777 0.67519 0.92951 0.93679 0.85418 0.21597 0.22432 0.10513 0.50811 0.23285 0.51006 0.23210 0.51000 0.21581 0.48231 0.16370 0.50673 0.21103 0.51007 0.22652 0.50987 0.24907 0.51547 0.25766 0.50627 0.27007 0.50830 0.26252 0.50783 0.23931 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 N C C C C C C C C C C C H H H H H H H H H H H -0.060073 -0.038938 -0.302775 -0.229425 -0.188140 -0.318193 -0.571037 0.594221 -0.276351 -0.352345 -0.210088 -0.223621 -0.095819 0.136683 -0.253193 0.182244 -0.657491 0.259042 0.257841 0.274190 0.353992 0.282239 0.263410 0.241061 0.226873 0.223652 0.229179 0.252864 0.00000 6.30633862e-01 1.47885316e+00 -3.46536482e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6029 3.7589 -0.8808 4.1802 -101.7608 -127.3301 -110.2627 15.8242 3.2288 0.6437 11.3570 -14.2122 2.8552 15.8242 3.2288 0.6437 163.8837 41.2633 -8.2081 -32.2920 19.8429 4.0410 29.8633 -7.5572 8.8751 4.5276 -5829.0385 -1754.6732 -1108.9978 748.8101 360.7955 669.7592 -58.9070 300.0614 -62.0609 -1353.7792 -1222.6568 -453.7776 -8.8815 62.0799 195.6194 0 -1625.2735064 7.268E-9 3.699E-5 8.443675,-10.5664284,2.1227534,11.7648843,2.400552,0.4785516 C01[X(C11H11Cl2N1O3)] 0.6306339 1.4788532 -0.3465365 @ 0.000025447 0.000025689 -0.000017672 0.000001441 -0.000008112 -0.000005885 -0.000060960 -0.000073982 -0.000030017 0.000025039 -0.000050391 0.000028052 -0.000064509 0.000018514 -0.000030866 0.000061728 -0.000054298 0.000016219 -0.000045620 0.000037691 0.000006985 0.000045043 0.000079033 -0.000011908 -0.000066707 -0.000149124 0.000056308 -0.000004181 0.000009103 0.000004397 -0.000010547 0.000076612 0.000018466 -0.000020295 0.000016053 0.000012924 0.000067525 -0.000027742 -0.000070057 0.000056083 0.000090131 -0.000030043 0.000050604 -0.000013065 0.000027340 0.000013143 0.000027468 0.000039194 -0.000021032 -0.000020332 -0.000003620 0.000017040 -0.000025608 0.000007421 0.000008062 -0.000006259 -0.000027569 -0.000006368 -0.000001384 -0.000004049 -0.000043139 0.000038148 0.000024713 0.000002127 -0.000016299 -0.000008834 0.000003477 0.000010205 -0.000008916 -0.000007281 -0.000005751 0.000010793 -0.000029870 0.000012846 0.000002296 -0.000009584 0.000002559 -0.000005185 0.000009682 -0.000006671 0.000010202 0.000003650 0.000014966 -0.000010691 265.02859999999987 AuxInfo=1/0/N:17,15,10,12,11,7,8,13,9,14,16,2,1,6,4,5,3/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:28ClClOO1O1NCC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;;s6;s7;s1s8;s8;s9;s10;s2s11s12;s4s6;s3;s3s5s14;s15;s7;s7;s10;s6;s11;s12;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000244922 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H11Cl2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.02859999999987 0 1 AuxInfo=1/0/N:17,15,10,12,11,7,8,13,9,14,16,2,1,6,4,5,3/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:28ClClOO1O1NCC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;;s6;s7;s1s8;s8;s9;s10;s2s11s12;s4s6;s3;s3s5s14;s15;s7;s7;s10;s6;s11;s12;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15708.inp" -scrdir="/scratch/" chk=000244922-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 000244922 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000052 0.050263 0.018849 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.176937e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1359.7362005234 208 476 208 71 71 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 0 265.02859999999987 AuxInfo=1/0/N:17,15,10,12,11,7,8,13,9,14,16,2,1,6,4,5,3/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:28ClClOO1O1NCC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;;s6;s7;s1s8;s8;s9;s10;s2s11s12;s4s6;s3;s3s5s14;s15;s7;s7;s10;s6;s11;s12;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.546474 0.000000 5.076801 8.572802 0.000000 5.610591 7.310887 3.604179 0.000000 6.814274 9.129489 2.341228 2.909398 0.000000 3.552133 6.886191 2.613198 2.337442 3.627181 0.000000 3.153434 6.177257 4.078916 2.858494 4.936347 1.474720 0.000000 2.812176 4.652417 4.854850 3.510294 5.647192 2.500004 1.524931 0.000000 1.833684 4.083970 5.298555 4.745601 6.476263 3.314565 2.579573 1.414190 0.000000 4.115735 4.104121 5.656846 3.495655 5.930677 3.421810 2.554575 1.418944 2.415117 0.000000 2.777813 2.783553 6.383559 5.719584 7.431085 4.587862 3.887084 2.482471 1.407503 2.830216 0.000000 4.637708 2.795055 6.685142 4.706250 6.946028 4.661981 3.864382 2.473214 2.804402 1.411729 2.463812 0.000000 4.086080 1.819692 6.984845 5.672073 7.616783 5.113941 4.357570 2.832744 2.407129 2.424245 1.408934 1.408075 0.000000 4.825539 7.362589 2.427432 1.263451 2.476462 1.377087 2.481020 3.310327 4.314111 3.755654 5.419648 4.971770 5.666533 0.000000 6.221821 9.712930 1.501249 4.902120 2.796451 4.111271 5.570719 6.288796 6.604185 7.067246 7.598400 8.007772 8.229539 3.827818 0.000000 5.608301 8.369411 1.401097 2.451402 1.243217 2.459737 3.852638 4.626723 5.388644 5.124775 6.435111 6.206229 6.769922 1.547159 2.470470 0.000000 6.536565 9.404165 2.492010 5.523362 3.374543 4.862755 6.263743 6.653458 6.797981 7.306349 7.557306 8.021111 8.122202 4.539882 1.530124 3.236265 0.000000 4.203995 6.614734 4.608632 2.508829 5.010799 2.087645 1.102682 2.156140 3.441932 2.646231 4.620768 4.046120 4.826859 2.588327 6.102451 4.091115 6.879660 0.000000 2.789761 6.651850 4.479745 3.833477 5.672231 2.095309 1.102961 2.172284 2.780573 3.384524 4.153632 4.584284 4.862606 3.314918 5.911557 4.520148 6.714890 1.794855 0.000000 4.976999 4.969191 5.717305 2.911839 5.609492 3.506134 2.733725 2.166019 3.406773 1.095056 3.925076 2.174337 3.419702 3.515855 7.136837 4.948972 7.476936 2.395817 3.674492 0.000000 3.215251 7.217492 2.137670 3.229292 3.801116 1.023307 2.179098 3.052273 3.471631 4.160003 4.747923 5.277228 5.495682 2.071648 3.543126 2.558079 4.317454 2.986424 2.408259 4.410440 0.000000 2.901557 2.923198 6.954972 6.700017 8.198196 5.376905 4.763106 3.469787 2.184003 3.922651 1.092441 3.455343 2.185840 6.286877 8.060955 7.176952 7.924322 5.581824 4.873409 5.017486 5.368075 0.000000 5.730627 2.930279 7.443877 5.126562 7.412913 5.495083 4.737983 3.463393 3.897443 2.183969 3.451218 1.093069 2.178104 5.600670 8.737550 6.816456 8.695015 4.736738 5.521795 2.515983 6.186284 4.355479 0.000000 7.130259 10.474905 2.120249 4.980230 2.470247 4.615454 6.084066 6.919125 7.402062 7.591793 8.431560 8.598126 8.963130 4.070625 1.103972 2.580869 2.192004 6.447217 6.476137 7.510757 4.215764 8.973216 9.253063 0.000000 6.144013 10.162816 2.059103 5.623044 3.779673 4.454561 5.844704 6.639511 6.823487 7.583533 7.871022 8.547574 8.657631 4.459221 1.101360 3.288498 2.200190 6.458029 5.985422 7.732711 3.704041 8.240006 9.360546 1.810047 0.000000 7.468089 10.382110 3.445407 6.553906 4.180383 5.917713 7.330376 7.743187 7.837003 8.408692 8.567481 9.098494 9.158827 5.587714 2.165802 4.208980 1.105712 7.944808 7.731795 8.577714 5.325584 8.870080 9.762041 2.552560 2.541276 0.000000 5.820681 8.709531 2.731079 5.725951 4.056251 4.740362 6.028299 6.241950 6.175007 6.969038 6.840134 7.572401 7.499557 4.678210 2.184791 3.641986 1.103446 6.781864 6.421215 7.296811 4.094497 7.095487 8.308064 3.109575 2.553466 1.789318 0.000000 6.882129 9.125756 2.797764 5.140017 2.910972 4.925407 6.295995 6.582492 6.850485 7.029006 7.524272 7.684168 7.902547 4.349042 2.182580 3.053855 1.102705 6.807484 6.908906 7.112125 4.589103 7.977827 8.244217 2.518130 3.113090 1.787465 1.796270 0.000000 C11H11Cl2NO3 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 0 265.02859999999987 AuxInfo=1/0/N:17,15,10,12,11,7,8,13,9,14,16,2,1,6,4,5,3/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:28ClClOO1O1NCC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;;s6;s7;s1s8;s8;s9;s10;s2s11s12;s4s6;s3;s3s5s14;s15;s7;s7;s10;s6;s11;s12;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5580230 0.1676730 0.1591947 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= 8778 NPrTT= 43753 LenC2= 7458 LenP2D= 23552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.83D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 192 192 192 192 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1624.88168371677 -1624.51460771813 0.367075998640 -1625.07925893240 -0.564651214275 -1625.03621117842 0.043047753982 -1625.23243611574 -0.196224937318 -1625.27051985374 -0.038083737998 -1625.27271489991 -0.002195046175 -1625.27328716486 -0.000572264951 -1625.27339426592 -0.000107101053 -1625.27339779260 -0.000003526686 -1625.27346595573 -0.000068163127 -1625.27346492651 0.000001029216 -1625.27346629919 -0.000001372680 -1625.27346634414 -0.000000044944 -1625.27346644413 -0.000000099993 -1625.27346644938 -0.000000005254 -1625.27346644962 -0.000000000232 -1625.27346644966 -0.000000000047 -1625.27346644969 -0.000000000030 -1625.27346645 19 1.619384333917e+03 -6.552476008753e+03 1.948082007863e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810793. 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= 21736 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= 1.12D-14 1.15D-09 XBig12= 3.48D+02 6.50D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.12D-14 1.15D-09 XBig12= 1.58D+02 2.20D+00. 84 vectors produced by pass 2 Test12= 1.12D-14 1.15D-09 XBig12= 8.27D-01 9.63D-02. 84 vectors produced by pass 3 Test12= 1.12D-14 1.15D-09 XBig12= 7.07D-04 2.76D-03. 70 vectors produced by pass 4 Test12= 1.12D-14 1.15D-09 XBig12= 1.15D-07 3.17D-05. 12 vectors produced by pass 5 Test12= 1.12D-14 1.15D-09 XBig12= 8.53D-12 3.09D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.15D-09 XBig12= 1.44D-15 5.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 421 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.562 7.648 161.084 -22.922 -2.963 113.574 276.110 3.213 360.147 -57.164 -21.987 188.257 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1577.600S 2018-01-23T19:56:13.000+01:00 -100.72573 -100.71699 -18.82746 -18.78301 -18.75540 -14.04684 -10.04832 -10.02404 -9.99131 -9.98828 -9.97389 -9.96092 -9.94913 -9.94478 -9.93695 -9.93622 -9.90677 -9.20470 -9.19597 -7.03028 -7.02186 -7.01679 -7.01654 -7.00797 -7.00756 -1.02822 -0.96622 -0.95206 -0.86749 -0.83873 -0.80558 -0.76902 -0.72767 -0.71181 -0.69622 -0.65919 -0.61651 -0.58087 -0.57302 -0.54811 -0.53775 -0.50038 -0.48252 -0.45939 -0.45180 -0.43845 -0.43327 -0.42706 -0.41163 -0.40876 -0.40597 -0.38392 -0.37998 -0.37492 -0.36672 -0.36183 -0.35630 -0.34413 -0.33951 -0.33576 -0.32687 -0.31528 -0.29395 -0.29258 -0.28171 -0.27788 -0.25317 -0.24903 -0.24240 -0.23271 -0.22241 -0.10317 -0.06902 -0.06797 -0.05102 -0.00951 0.01694 0.02840 0.05758 0.07427 0.08801 0.09149 0.09561 0.10859 0.11641 0.13132 0.13357 0.13996 0.14451 0.14967 0.15615 0.15987 0.17587 0.18018 0.18442 0.19394 0.20550 0.22361 0.22683 0.24314 0.24651 0.24936 0.26222 0.27005 0.27495 0.28601 0.28710 0.29362 0.30543 0.31447 0.31993 0.32650 0.33345 0.33707 0.34217 0.35548 0.36713 0.37091 0.38378 0.38959 0.39186 0.40824 0.41519 0.42624 0.43214 0.43759 0.45914 0.46238 0.48838 0.49842 0.51171 0.52512 0.53011 0.54228 0.56409 0.58425 0.59391 0.60644 0.62766 0.63812 0.66068 0.67842 0.68495 0.70422 0.71412 0.73330 0.74596 0.75841 0.76944 0.78191 0.80027 0.80987 0.82582 0.84069 0.84962 0.85784 0.88172 0.88600 0.91172 0.93277 0.94986 0.96838 0.97876 0.99372 1.00009 1.01064 1.06503 1.06973 1.07496 1.09254 1.11085 1.12952 1.16678 1.18750 1.19704 1.23293 1.27075 1.34957 1.39993 1.47222 1.64907 1.67584 1.73575 5.85699 5.86698 5.88703 5.89475 5.89625 5.92069 8.76433 8.85451 22.24561 22.31045 22.46886 22.48098 22.53488 22.55295 22.58311 22.59838 22.63876 22.65452 22.75427 31.47014 41.48450 41.52103 41.54809 217.65968 217.76753 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 N C C C C C C C C C C C H H H H H H H H H H H -0.060041 -0.038922 -0.302792 -0.229432 -0.188156 -0.318163 -0.571018 0.594313 -0.276410 -0.352458 -0.209998 -0.223627 -0.095852 0.136630 -0.253297 0.182319 -0.657382 0.259027 0.257821 0.274220 0.353993 0.282224 0.263403 0.241076 0.226899 0.223635 0.229152 0.252835 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 Cl Cl O O O N C C C C C C C C C C C -0.060041 -0.038922 -0.302792 -0.229432 -0.188156 0.035829 -0.054170 0.594313 -0.276410 -0.078238 0.072226 0.039776 -0.095852 0.136630 0.214678 0.182319 0.048240 0.00000 3.15360500e-01 1.60194526e+00 -1.97342935e-01 1.82562202e+02 7.64774739e+00 1.61083970e+02 -2.29218964e+01 -2.96280689e+00 1.13573990e+02 -8.4591 -3.0128 -0.9775 -0.0025 -0.0022 -0.0019 16.4861 21.3993 25.1030 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 16.4555 21.3757 25.0722 44.6826 69.7817 82.6685 106.6640 125.1104 163.0426 178.5517 199.3665 211.1913 246.5154 299.3024 308.7004 340.3181 357.5380 369.3666 403.3844 426.9216 433.4408 449.1858 494.3851 525.3871 569.2706 638.0321 658.4015 682.6196 708.4839 733.6363 766.5028 771.4585 811.5103 817.7651 842.1140 847.5432 863.5347 961.7291 979.2847 1007.5238 1021.2240 1032.9074 1081.6847 1091.3622 1099.9447 1143.9491 1154.9257 1205.7022 1215.7677 1248.3287 1276.4909 1277.3195 1349.0530 1353.8324 1375.3785 1379.3454 1394.1670 1445.2692 1458.8004 1459.9013 1464.6451 1476.5733 1484.2211 1569.7236 1593.0480 1624.9583 1661.1311 2995.4780 3031.9705 3033.5705 3090.9357 3095.8640 3097.0742 3123.1180 3152.4009 3179.7904 3184.1291 3535.4375 7.1885 6.1457 7.3196 4.5789 6.7494 4.8966 5.9900 4.2220 6.0543 11.5011 3.4997 1.9177 3.0664 3.0403 3.4846 5.6366 8.6954 9.4506 5.7629 3.6927 3.0029 4.5648 6.0226 8.1920 4.2740 3.9300 1.3664 4.3802 3.6927 4.5233 9.6613 2.5403 2.2936 1.5986 2.6886 2.4062 1.4032 1.4119 2.3657 2.7232 3.9915 4.8048 2.6709 3.7136 2.7786 1.3701 1.6496 2.6592 1.8109 1.5714 1.1313 1.2802 1.3897 1.3161 4.1846 2.7867 1.2268 1.3359 1.2111 1.6973 1.0493 1.7112 1.0514 7.5618 7.4183 9.5063 10.6809 1.0362 1.0592 1.0597 1.0974 1.1046 1.1033 1.1065 1.0903 1.0959 1.0940 1.0783 0.0011 0.0017 0.0027 0.0054 0.0194 0.0197 0.0402 0.0389 0.0948 0.2160 0.0820 0.0504 0.1098 0.1605 0.1957 0.3846 0.6549 0.7597 0.5525 0.3965 0.3324 0.5427 0.8673 1.3323 0.8161 0.9426 0.3490 1.2025 1.0921 1.4344 3.3443 0.8907 0.8899 0.6299 1.1234 1.0183 0.6165 0.7694 1.3367 1.6287 2.4526 3.0203 1.8412 2.6061 1.9807 1.0564 1.2964 2.2776 1.5770 1.4427 1.0861 1.2306 1.4901 1.4212 4.6639 3.1238 1.4049 1.6441 1.5185 2.1314 1.3263 2.1981 1.3647 10.9779 11.0921 14.7892 17.3647 5.4781 5.7367 5.7457 6.1774 6.2376 6.2351 6.3586 6.3841 6.5287 6.5352 7.9409 1.8918 3.2700 2.4694 3.7215 0.9317 0.2850 0.3757 0.7566 0.4178 1.9730 3.4159 1.2768 1.8978 6.4529 1.0299 8.2374 2.3089 6.4067 8.9820 2.6639 6.2418 1.1266 8.6182 28.5595 27.4503 19.4110 121.6736 12.7265 12.6298 9.3984 2.1794 14.6181 53.7542 7.1145 49.6819 6.1672 19.8660 0.3048 17.1756 64.0268 26.0478 18.4690 73.8985 194.5354 54.7855 0.5084 20.1987 6.4109 27.5285 22.3237 2.4284 10.8990 11.2649 5.2582 2.0623 10.8221 22.2780 69.8302 37.7705 47.9975 12.4215 192.9083 14.8849 27.5295 51.4839 146.0156 169.2081 14.3867 20.0912 29.4077 32.8333 1.3373 0.9072 24.3028 0.3823 0.5565 0.8993 47.7199 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.16 -0.04 0.22 -0.08 -0.01 -0.09 0.04 0.01 -0.12 -0.04 0.00 0.11 -0.06 0.04 0.11 -0.02 -0.02 0.00 -0.01 -0.04 0.01 -0.02 -0.04 0.00 0.05 -0.03 0.09 -0.11 -0.03 -0.11 0.03 -0.02 0.06 -0.13 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