Gaussian 09 GINC-KIMIK2030 CBGUSER 000266121 EM64L-G09RevD.01 4-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 305.65009999999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,11,13,10,15,9,14,12,1,8,6,7,4,5,3,2/E:(2,3)(4,5)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:28ClSOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;;;s6s7;s2;s9;s9;s8s10;s11;s1s12s13;s3;s15;s15;s16;s17;s18s19;s10;s11;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25635.inp" -scrdir="/scratch/" chk=000266121.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 000266121 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 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 2 2 2 3 6 7 8 9 9 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 19 19 20 14 3 4 5 9 15 8 8 12 10 11 12 21 13 22 14 14 23 16 17 18 24 19 25 20 26 20 27 28 1.7032 1.7048 1.4327 1.4344 1.7274 1.3834 1.2189 1.2134 1.4835 1.3921 1.4041 1.4087 1.1052 1.3936 1.1003 1.4062 1.4021 1.0938 1.3992 1.4032 1.3978 1.0932 1.3955 1.0868 1.399 1.0905 1.4004 1.09 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 6 6 7 2 2 10 9 9 12 9 9 13 8 8 10 11 11 14 1 1 12 3 3 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 2 2 2 2 2 2 3 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 4 5 9 5 9 9 15 7 12 12 10 11 11 12 21 21 13 22 22 10 14 14 14 23 23 12 13 13 16 17 17 18 24 24 19 25 25 20 26 26 20 27 27 19 28 28 106.6768 107.2955 96.7029 121.7945 110.3107 110.9202 121.256 125.6048 116.0363 118.3543 120.2708 119.292 120.4366 119.7839 121.1962 119.0192 120.144 120.0536 119.8019 117.6537 122.7736 119.5721 119.7433 120.3218 119.9348 121.4185 118.2632 120.3125 122.3658 114.8984 122.6541 117.9156 121.6339 120.4448 118.1205 120.0298 121.8488 120.6668 119.3666 119.9663 120.4409 119.6313 119.9276 120.2002 119.9299 119.8699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 9 3 3 4 4 5 5 2 2 6 6 7 7 2 2 11 11 2 2 10 10 9 9 21 21 9 9 22 22 8 8 10 10 11 11 23 23 3 3 17 17 3 3 16 16 15 15 24 24 15 15 25 25 16 16 26 26 17 17 27 27 2 2 2 2 2 2 2 2 2 3 3 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 9 9 9 9 9 9 15 15 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 15 15 15 10 11 10 11 10 11 16 17 10 14 10 14 12 21 12 21 13 22 13 22 8 14 8 14 14 23 14 23 1 13 1 13 1 12 1 12 18 24 18 24 19 25 19 25 20 26 20 26 20 27 20 27 19 28 19 28 18 28 18 28 71.8745 -60.1414 -174.544 86.6258 -93.1105 -162.7888 17.4749 -24.8063 155.4575 40.8242 -142.3826 -19.9676 159.7337 159.2973 -21.0013 179.7727 0.0833 -0.4941 179.8165 179.5944 -0.6749 -0.1414 179.5893 -179.2637 1.025 0.4325 -179.2788 0.2382 -179.6858 -179.4931 0.5828 -1.5238 179.3717 178.172 -0.9324 -178.8306 0.3017 1.0937 -179.774 176.9274 -2.2021 0.3826 -178.747 -176.8508 2.8188 -0.068 179.6016 -0.3101 179.8879 178.8303 -0.9718 -0.324 179.8723 -179.9873 0.2091 -0.0676 -179.9968 179.7333 -0.1959 0.3942 -179.6765 -179.8027 0.1265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 148 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53092 LenC2= 8644 LenP2D= 27192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.77D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00457 0.00627 0.00948 0.01056 0.01631 0.01818 0.02027 0.02064 0.02072 0.02079 0.02089 0.02093 0.02103 0.02104 0.02106 0.02111 0.02113 0.02118 0.02127 0.02144 0.02146 0.02685 0.06026 0.10043 0.11030 0.11991 0.14657 0.15888 0.15976 0.15985 0.16001 0.16003 0.16008 0.16031 0.16172 0.18682 0.20582 0.22019 0.22045 0.22304 0.23383 0.23563 0.24158 0.24300 0.24959 0.25007 0.25126 0.26040 0.28844 0.29197 0.33197 0.33598 0.33793 0.34383 0.34500 0.34770 0.34834 0.35071 0.35230 0.35945 0.38295 0.41499 0.41859 0.41930 0.42959 0.44770 0.45055 0.45568 0.45655 0.45901 0.46360 0.46985 0.49058 0.54645 0.60960 0.92809 0.97502 1.03587 RFO step: Lambda=-1.13972310D-07. 1 2 3 0.00239258 0.00000368 0.00000000 0.00000151 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 D59 D60 D61 D62 D63 3.40164 3.83746 3.07375 3.07231 3.54835 2.61702 2.43904 2.42735 2.81665 2.63956 2.65501 2.67046 2.06804 2.66235 2.06768 2.68125 2.67132 2.06599 2.69335 2.69336 2.66128 2.06836 2.66072 2.06857 2.67954 2.06932 2.68043 2.06945 2.07018 1.93427 1.91602 1.64780 2.11422 1.89027 1.90331 2.02215 2.18011 2.03574 2.06695 2.06433 2.06443 2.15442 2.05775 2.13349 2.09182 2.05835 2.10661 2.11817 2.02428 2.15717 2.10174 2.10382 2.10014 2.07921 2.15359 2.03904 2.08988 2.08940 2.08740 2.10568 2.08277 2.07641 2.12398 2.08312 2.07536 2.12465 2.09698 2.09242 2.09377 2.09665 2.09287 2.09365 2.10075 2.09123 2.09119 1.30645 -1.07493 -3.03084 1.53488 -1.60672 -2.76478 0.37680 -0.43191 2.70968 1.54719 -1.63435 -0.51721 2.62320 2.59574 -0.54703 3.11904 -0.00494 -0.02254 3.13666 -3.14033 -0.00913 0.00125 3.13245 -3.11065 0.03208 0.01377 -3.12669 0.01072 -3.12431 -3.12040 0.02776 -0.06051 3.12176 3.07985 -0.02106 -3.10445 -0.00092 0.03066 3.13419 3.07051 -0.06238 -0.03071 3.11959 -3.06886 0.06172 0.03241 -3.12020 0.01431 -3.13250 -3.13622 0.00015 -0.01771 3.12936 3.13523 -0.00089 0.00008 3.13659 -3.13629 0.00022 0.00164 -3.13486 3.13775 0.00125 -0.00001 -0.00001 0.00001 0.00005 -0.00008 -0.00005 0.00001 0.00001 0.00006 0.00002 0.00001 -0.00006 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00008 0.00002 -0.00003 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00004 0.00022 0.00031 0.00001 -0.00015 -0.00002 -0.00014 0.00006 -0.00004 0.00015 0.00000 0.00000 -0.00007 -0.00003 -0.00001 0.00013 0.00002 0.00016 0.00009 0.00000 0.00004 -0.00003 0.00006 0.00007 0.00002 0.00007 0.00002 0.00002 0.00069 -0.00017 -0.00013 -0.00014 -0.00013 -0.00014 0.00065 0.00014 0.00003 -0.00017 0.00002 0.00009 -0.00012 0.00013 -0.00008 -0.00005 -0.00003 0.00003 0.00001 0.00011 -0.00013 0.00002 0.00015 0.00004 -0.00019 0.00000 0.00015 -0.00015 0.00006 0.00007 -0.00013 0.00006 -0.00014 0.00008 0.00007 -0.00005 -0.00002 0.00001 0.00003 -0.00004 0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00073 0.00044 0.00069 0.00169 0.00176 0.00236 0.00243 0.00196 0.00203 -0.00114 -0.00109 0.00013 -0.00001 0.00008 -0.00005 0.00013 -0.00003 0.00006 -0.00011 -0.00017 -0.00021 -0.00010 -0.00014 -0.00015 -0.00002 0.00002 0.00015 0.00010 0.00008 0.00014 0.00012 -0.00004 0.00016 -0.00018 0.00002 0.00013 -0.00006 0.00015 -0.00004 0.00002 0.00008 -0.00003 0.00002 -0.00013 -0.00010 -0.00008 -0.00005 0.00010 0.00010 0.00004 0.00004 0.00012 0.00011 0.00009 0.00008 -0.00006 -0.00007 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00004 -0.00007 0.00048 0.00005 0.00009 -0.00021 -0.00026 -0.00001 0.00001 0.00009 0.00002 -0.00005 -0.00007 0.00004 -0.00002 0.00002 -0.00002 -0.00006 0.00001 0.00000 0.00001 -0.00007 -0.00003 -0.00004 -0.00005 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 0.00022 -0.00013 -0.00019 0.00007 0.00005 -0.00008 0.00008 -0.00004 -0.00007 0.00012 -0.00004 0.00005 -0.00001 -0.00005 -0.00007 0.00012 0.00007 0.00001 -0.00008 -0.00007 0.00003 0.00004 -0.00007 0.00000 0.00008 0.00003 -0.00004 0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00087 0.00070 0.00089 0.00135 0.00125 0.00152 0.00142 0.00158 0.00149 0.00010 0.00005 -0.00063 -0.00044 -0.00061 -0.00042 -0.00029 -0.00003 -0.00018 0.00008 0.00022 0.00002 0.00012 -0.00008 0.00045 0.00026 0.00019 0.00000 -0.00013 -0.00015 0.00007 0.00005 0.00009 -0.00048 0.00030 -0.00027 -0.00033 0.00021 -0.00030 0.00023 -0.00006 -0.00020 -0.00001 -0.00016 0.00026 0.00004 0.00022 -0.00001 -0.00013 -0.00006 0.00002 0.00009 -0.00028 -0.00016 -0.00005 0.00008 0.00007 0.00006 0.00000 0.00000 0.00014 0.00015 0.00002 0.00002 -0.00017 0.00044 0.00028 0.00039 -0.00020 -0.00041 -0.00003 -0.00013 0.00015 -0.00002 0.00010 -0.00006 0.00004 -0.00009 -0.00002 -0.00003 0.00007 0.00002 0.00016 0.00010 -0.00007 0.00001 -0.00006 0.00002 0.00003 0.00000 0.00003 0.00000 -0.00001 0.00091 -0.00029 -0.00033 -0.00007 -0.00008 -0.00022 0.00073 0.00009 -0.00004 -0.00005 -0.00002 0.00014 -0.00013 0.00008 -0.00015 0.00007 0.00003 0.00003 -0.00007 0.00004 -0.00010 0.00006 0.00007 0.00004 -0.00011 0.00003 0.00011 -0.00012 0.00004 0.00011 -0.00014 0.00007 -0.00016 0.00009 0.00006 -0.00001 -0.00005 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00160 0.00114 0.00159 0.00305 0.00302 0.00388 0.00385 0.00355 0.00352 -0.00104 -0.00104 -0.00051 -0.00045 -0.00053 -0.00047 -0.00015 -0.00006 -0.00012 -0.00003 0.00005 -0.00019 0.00002 -0.00022 0.00030 0.00024 0.00021 0.00015 -0.00003 -0.00007 0.00022 0.00017 0.00006 -0.00031 0.00012 -0.00025 -0.00020 0.00014 -0.00016 0.00019 -0.00004 -0.00013 -0.00005 -0.00014 0.00013 -0.00007 0.00014 -0.00006 -0.00003 0.00004 0.00007 0.00013 -0.00016 -0.00005 0.00004 0.00016 0.00001 0.00000 -0.00005 -0.00007 0.00009 0.00010 -0.00003 -0.00002 3.40147 3.83790 3.07402 3.07270 3.54815 2.61661 2.43901 2.42722 2.81679 2.63954 2.65511 2.67039 2.06808 2.66226 2.06767 2.68122 2.67139 2.06601 2.69351 2.69346 2.66121 2.06836 2.66066 2.06858 2.67957 2.06932 2.68047 2.06945 2.07017 1.93518 1.91572 1.64747 2.11415 1.89019 1.90309 2.02288 2.18020 2.03570 2.06690 2.06431 2.06458 2.15429 2.05782 2.13334 2.09189 2.05839 2.10664 2.11811 2.02431 2.15707 2.10180 2.10390 2.10018 2.07909 2.15362 2.03915 2.08976 2.08944 2.08751 2.10554 2.08284 2.07625 2.12406 2.08318 2.07535 2.12460 2.09698 2.09244 2.09376 2.09667 2.09288 2.09362 2.10073 2.09126 2.09119 1.30805 -1.07380 -3.02926 1.53793 -1.60370 -2.76090 0.38065 -0.42836 2.71320 1.54615 -1.63539 -0.51772 2.62275 2.59521 -0.54750 3.11888 -0.00500 -0.02267 3.13663 -3.14028 -0.00932 0.00127 3.13223 -3.11035 0.03233 0.01397 -3.12654 0.01070 -3.12438 -3.12019 0.02792 -0.06046 3.12145 3.07997 -0.02131 -3.10465 -0.00077 0.03050 3.13438 3.07048 -0.06251 -0.03075 3.11945 -3.06872 0.06165 0.03255 -3.12026 0.01429 -3.13246 -3.13616 0.00028 -0.01787 3.12932 3.13527 -0.00073 0.00009 3.13658 -3.13634 0.00015 0.00173 -3.13476 3.13772 0.00123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000018 0.009201 0.002393 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.829944e-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 2 2 2 3 6 7 8 9 9 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 19 19 20 14 3 4 5 9 15 8 8 12 10 11 12 21 13 22 14 14 23 16 17 18 24 19 25 20 26 20 27 28 1.8001 2.0307 1.6266 1.6258 1.8777 1.3849 1.2907 1.2845 1.4905 1.3968 1.405 1.4131 1.0944 1.4089 1.0942 1.4189 1.4136 1.0933 1.4253 1.4253 1.4083 1.0945 1.408 1.0946 1.418 1.095 1.4184 1.0951 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 2 6 6 7 2 2 10 9 9 12 9 9 13 8 8 10 11 11 14 1 1 12 3 3 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 2 2 2 2 2 2 3 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 4 5 9 5 9 9 15 7 12 12 10 11 11 12 21 21 13 22 22 10 14 14 14 23 23 12 13 13 16 17 17 18 24 24 19 25 25 20 26 26 20 27 27 19 28 28 110.8256 109.7797 94.4117 121.136 108.3046 109.0516 115.8604 124.9109 116.6393 118.4273 118.2773 118.2834 123.4393 117.9002 122.2397 119.8525 117.935 120.6999 121.3624 115.9826 123.5966 120.4208 120.5402 120.3291 119.1297 123.3916 116.8286 119.7413 119.714 119.5994 120.6466 119.3337 118.9695 121.6948 119.3537 118.9096 121.7336 120.1479 119.887 119.9644 120.1293 119.9125 119.9574 120.364 119.8188 119.8165 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 5 9 3 3 4 4 5 5 2 2 6 6 7 7 2 2 11 11 2 2 10 10 9 9 21 21 9 9 22 22 8 8 10 10 11 11 23 23 3 3 17 17 3 3 16 16 15 15 24 24 15 15 25 25 16 16 26 26 17 17 27 2 2 2 2 2 2 2 2 2 3 3 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 3 3 3 9 9 9 9 9 9 15 15 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 15 15 15 10 11 10 11 10 11 16 17 10 14 10 14 12 21 12 21 13 22 13 22 8 14 8 14 14 23 14 23 1 13 1 13 1 12 1 12 18 24 18 24 19 25 19 25 20 26 20 26 20 27 20 27 19 28 19 28 18 28 18 74.8539 -61.5892 -173.6544 87.9422 -92.0584 -158.4104 21.589 -24.7464 155.253 88.6476 -93.6412 -29.6342 150.2983 148.7248 -31.3427 178.7077 -0.283 -1.2916 179.7176 -179.9275 -0.5232 0.0718 179.4762 -178.227 1.8383 0.7888 -179.146 0.6143 -179.0096 -178.7859 1.5903 -3.4671 178.8636 176.4625 -1.2068 -177.8717 -0.0524 1.7566 179.5759 175.9275 -3.574 -1.7593 178.7392 -175.8325 3.536 1.857 -178.7745 0.8201 -179.479 -179.6924 0.0084 -1.0146 179.2992 179.6354 -0.0508 0.0046 179.7132 -179.696 0.0125 0.094 -179.6145 179.7801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.65009999999984 AuxInfo=1/0/N:20,18,19,16,17,11,13,10,15,9,14,12,1,8,6,7,4,5,3,2/E:(2,3)(4,5)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:28ClSOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;;;s6s7;s2;s9;s9;s8s10;s11;s1s12s13;s3;s15;s15;s16;s17;s18s19;s10;s11;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.223833 0.000000 6.630149 1.704760 0.000000 6.837042 1.432714 2.522043 0.000000 6.891241 1.434407 2.533322 2.505144 0.000000 4.275556 5.212288 5.455815 6.499044 5.017485 0.000000 2.730678 6.239490 6.705274 7.267662 6.340743 2.163395 0.000000 3.104122 5.179786 5.578252 6.308083 5.237769 1.218892 1.213431 0.000000 4.496922 1.727356 2.564642 2.598941 2.609735 4.090961 4.718298 3.760136 0.000000 4.013625 2.710356 3.313504 3.860174 2.994547 2.707215 3.543140 2.474905 1.392104 0.000000 3.969137 2.707133 3.379437 2.940018 3.852824 4.920824 4.999534 4.285838 1.404106 2.426906 0.000000 2.715717 4.018121 4.511978 5.006667 4.385569 2.296492 2.320134 1.483499 2.422953 1.408720 2.803201 0.000000 2.669903 4.006215 4.546567 4.324875 5.005281 4.717080 4.239696 3.814254 2.424638 2.809157 1.393591 2.435843 0.000000 1.703204 4.521552 5.011615 5.187044 5.219246 3.571205 2.852841 2.537022 2.794307 2.432484 2.418005 1.406159 1.402099 0.000000 7.992761 2.695794 1.383393 3.209698 3.127029 6.515849 7.955866 6.792849 3.907323 4.590891 4.709923 5.830435 5.909495 6.387886 0.000000 8.888535 3.164785 2.438003 3.716734 2.977418 6.878565 8.510438 7.314403 4.624283 5.151022 5.631331 6.497111 6.871101 7.242107 1.399186 0.000000 8.577815 3.854115 2.348864 4.103489 4.497980 7.456019 8.809374 7.684337 4.849419 5.593963 5.380940 6.689196 6.494464 7.074136 1.403176 2.458717 0.000000 10.222380 4.525319 3.685180 4.893330 4.306726 8.113575 9.827463 8.622496 6.002598 6.524846 6.951821 7.853359 8.197375 8.594001 2.396419 1.397795 2.811224 0.000000 9.954639 5.026239 3.627799 5.192123 5.456310 8.598746 10.080895 8.931280 6.174952 6.873619 6.753222 8.008638 7.887704 8.452958 2.400479 2.816378 1.395532 2.426809 0.000000 10.703159 5.299533 4.146912 5.523152 5.381335 8.894435 10.542961 9.351914 6.663017 7.274065 7.435305 8.522140 8.643790 9.130458 2.766595 2.430168 2.426749 1.398973 1.400445 0.000000 4.886620 2.887471 3.401738 4.225941 2.656073 2.388142 3.825534 2.656228 2.180172 1.105166 3.436324 2.171720 3.914229 3.428790 4.479254 4.780323 5.608138 6.112900 6.769493 6.987333 0.000000 4.832502 2.854614 3.497063 2.543776 4.169490 5.995477 6.081472 5.385965 2.174782 3.422196 1.100318 3.903477 2.162636 3.415708 4.676636 5.647580 5.206444 6.884981 6.533855 7.267573 4.344620 0.000000 2.809343 4.869894 5.358070 4.946623 5.966343 5.685087 4.934358 4.700031 3.418486 3.902966 2.162790 3.425850 1.093814 2.166316 6.676496 7.715683 7.118341 9.002771 8.502715 9.352105 5.008020 2.492711 0.000000 8.685791 2.899987 2.723802 3.616521 2.245635 6.413101 8.078569 6.890663 4.378817 4.768284 5.535173 6.158554 6.759443 7.023287 2.181117 1.093188 3.451333 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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 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.22400 0.97494 1.00891 1.10037 0.91525 1.78544 1.80415 1.79887 0.22802 0.22644 0.22725 0.71151 0.95005 0.87849 0.54505 0.90989 0.84310 0.74093 1.22753 0.97524 1.00572 1.16894 0.33756 1.80017 1.80038 1.79872 0.20824 0.20749 0.20850 0.75393 0.75377 0.72938 0.51742 0.25896 0.40175 1.13236 0.85926 0.93830 0.94870 1.05696 1.24574 1.13903 0.29568 0.45794 0.40700 1.13253 0.85899 0.96244 1.01215 1.20666 0.98006 1.22678 0.42827 0.26033 0.42964 1.13252 0.85903 0.95872 1.02209 1.23206 1.13480 1.05184 0.44928 0.37615 0.30357 1.13261 0.85891 0.98429 0.90814 1.24601 1.05819 1.04205 0.34797 0.24878 0.33475 1.13263 0.85887 0.98639 0.90716 0.92597 1.35803 1.05985 0.15660 0.41456 0.34504 1.15948 0.83055 0.89945 0.55503 0.98506 1.00915 0.99658 0.08293 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0.50344 0.20648 0.50775 0.21499 0.50742 0.19750 0.51441 0.22798 0.51752 0.24753 0.51807 0.24667 0.51870 0.24579 -0.3885 2.4260 2.9275 3.8219 -126.5249 -136.0203 -126.4142 18.9528 0.5901 5.2727 3.1282 -6.3671 3.2389 18.9528 0.5901 5.2727 -210.0330 -21.5378 21.7323 -8.1471 7.0811 29.2902 -24.8720 -15.1495 19.8637 -11.7126 -8566.4978 -1251.3586 -889.3661 333.8740 -85.0239 74.7672 -39.5200 -162.3486 -54.5757 -1788.7980 -1483.5252 -341.9247 9.8623 12.3024 -0.9430 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 0 305.65009999999984 AuxInfo=1/0/N:20,18,19,16,17,11,13,10,15,9,14,12,1,8,6,7,4,5,3,2/E:(2,3)(4,5)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:28ClSOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;;;s6s7;s2;s9;s9;s8s10;s11;s1s12s13;s3;s15;s15;s16;s17;s18s19;s10;s11;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.460315 0.000000 6.907990 2.030698 0.000000 7.121082 1.626557 3.019610 0.000000 7.183329 1.625794 3.000238 2.832600 0.000000 4.427874 5.345827 5.606153 6.782091 5.121366 0.000000 2.956925 6.362362 6.982841 7.474267 6.395542 2.283292 0.000000 3.245900 5.274585 5.769896 6.514878 5.304482 1.290684 1.284499 0.000000 4.583058 1.877707 2.869868 2.844279 2.856913 4.140862 4.738960 3.744650 0.000000 4.143173 2.821676 3.563718 4.090811 3.141150 2.761157 3.570280 2.462544 1.396797 0.000000 4.074679 2.828391 3.619128 3.113028 4.098288 5.005615 5.087587 4.321991 1.404973 2.467353 0.000000 2.839840 4.136654 4.733586 5.222067 4.528326 2.369093 2.386287 1.490505 2.407345 1.413146 2.833432 0.000000 2.745064 4.138840 4.761676 4.503705 5.234075 4.785958 4.335769 3.842819 2.411101 2.835793 1.408857 2.449776 0.000000 1.800071 4.663172 5.233746 5.396015 5.416295 3.639167 2.954266 2.564213 2.785486 2.457771 2.450946 1.418857 1.413599 0.000000 8.284696 2.914599 1.384867 3.632877 3.496149 6.664022 8.227230 6.982628 4.173641 4.816179 4.936894 6.045999 6.128434 6.613003 0.000000 8.992394 3.691569 2.430212 4.666202 3.659446 6.656237 8.495124 7.217514 4.953232 5.271422 5.952412 6.532458 7.076833 7.335680 1.425261 0.000000 9.147195 3.743107 2.428802 3.878783 4.539933 7.983751 9.409394 8.198131 5.077982 5.949604 5.559030 7.134462 6.800535 7.504860 1.425263 2.476629 0.000000 10.387365 4.927458 3.707949 5.677512 4.799420 7.963454 9.868360 8.588655 6.320908 6.671982 7.274259 7.938733 8.434530 8.736392 2.445664 1.408291 2.841942 0.000000 10.520362 4.966500 3.706866 5.055417 5.496994 9.095178 10.660422 9.422353 6.418608 7.216403 6.958088 8.437723 8.205356 8.877733 2.445658 2.842253 1.407991 2.460868 0.000000 11.081804 5.458279 4.202202 5.842257 5.606106 9.088018 10.867393 9.596123 6.948500 7.526313 7.708046 8.790444 8.931579 9.424665 2.818766 2.449425 2.449347 1.417953 1.418425 0.000000 5.014097 2.961036 3.630520 4.441997 2.729082 2.446905 3.829430 2.639989 2.186222 1.094359 3.462765 2.175820 3.930128 3.447160 4.689817 4.849890 5.963894 6.211926 7.110474 7.216898 0.000000 4.932330 2.940998 3.707126 2.657425 4.410619 6.068599 6.163340 5.415152 2.177349 3.450771 1.094171 3.927306 2.187845 3.449860 4.886076 6.065963 5.234109 7.289848 6.618366 7.527291 4.357763 0.000000 2.834317 5.004460 5.552783 5.107493 6.208640 5.744604 5.034172 4.726935 3.410751 3.928894 2.176163 3.435610 1.093272 2.167515 6.886493 7.936770 7.401677 9.259227 8.807564 9.645784 5.023176 2.530534 0.000000 8.555186 3.669058 2.654025 4.934624 3.324819 5.794811 7.753714 6.476986 4.703531 4.739204 5.861845 5.971100 6.878296 6.933379 2.177270 1.094527 3.458453 2.191113 3.936436 3.452562 4.146652 6.165621 7.822324 0.000000 8.837265 3.758846 2.650737 3.541320 4.870055 8.225837 9.424572 8.273960 4.930416 5.983365 5.138526 7.076367 6.369352 7.242959 2.176706 3.458134 1.094639 3.936216 2.191339 3.452954 6.190403 4.638093 6.839010 4.345294 0.000000 11.032897 5.709075 4.597086 6.571932 5.321980 8.231831 10.261179 8.986993 7.057594 7.242173 8.111540 8.493819 9.228427 9.406748 3.440700 2.172383 3.936934 1.095035 3.451428 2.181910 6.645948 8.212387 10.104105 2.529062 5.031232 0.000000 11.253782 5.769265 4.595753 5.602528 6.406166 10.095473 11.578515 10.360211 7.212345 8.113619 7.605457 9.306238 8.855692 9.638256 3.440874 3.937319 2.172444 3.451371 1.095104 2.182316 8.084018 7.136449 9.362838 5.031531 2.529908 4.353335 0.000000 12.171390 6.508871 5.297515 6.823958 6.571999 10.085514 11.915550 10.640113 8.035422 8.598609 8.793362 9.868375 10.023376 10.518372 3.914256 3.439489 3.439394 2.180718 2.181118 1.095491 8.250404 8.584531 10.726474 4.358755 4.359271 2.509625 2.509977 0.000000 0.6079904 0.1247635 0.1161760 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 216 217 217 217 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 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= 8510 LenP2D= 26536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.89D-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= 213 214 215 215 215 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1748.71608974213 -1748.28555383052 0.430535911610 -1744.27433065635 4.011223174177 -1749.14497211231 -4.870641455964 -1749.36254045829 -0.217568345977 -1749.30176266981 0.060777788480 -1749.39543867640 -0.093676006595 -1749.44149217722 -0.046053500815 -1749.44237939300 -0.000887215780 -1749.44274422317 -0.000364830178 -1749.44276578600 -0.000021562827 -1749.44276687164 -0.000001085640 -1749.44265290961 0.000113962035 -1749.44265153222 0.000001377388 -1749.44265336237 -0.000001830148 -1749.44265315425 0.000000208116 -1749.44265350527 -0.000000351023 -1749.44265352502 -0.000000019751 -1749.44265352665 -0.000000001627 -1749.44265352660 0.000000000047 -1749.44265352667 -0.000000000071 -1749.44265352663 0.000000000050 -1749.44265353 22 1.745684251550e+03 -7.691835246116e+03 2.411688844813e+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. -1.52840242e-01 9.54454898e-01 1.15178226e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.044295210 0.006708736 0.025180990 0.047504519 -0.046249979 0.096478091 0.009668384 -0.022969890 0.046343905 -0.058135695 0.193555856 -0.002882719 -0.018593060 -0.111812519 -0.165536496 -0.053602729 -0.078209046 -0.025540117 0.098719066 0.002137739 0.002697647 -0.041033921 0.054625318 0.012860963 0.054741606 -0.002071826 0.021718821 -0.000983774 -0.016390224 -0.007691145 -0.010239450 0.013243256 0.003350068 -0.016030350 0.011998700 -0.001806070 -0.002009579 0.005643743 0.001353200 -0.020661096 -0.002064405 -0.011555175 -0.012728557 -0.001499691 0.005137599 0.000994053 -0.003917146 -0.010188504 0.001504357 0.001627606 0.000293614 -0.006182610 -0.002431779 -0.007392879 -0.006108792 0.000187329 0.009614663 -0.010613449 -0.002369931 0.000245340 0.002729589 0.004445875 0.003380604 0.000915334 -0.003147030 -0.001279562 0.000575932 -0.001081536 0.000009667 0.000219856 0.000181767 0.001298369 0.003136523 0.001895510 0.002886408 -0.001521945 -0.001205739 -0.002667660 -0.001794878 0.000380296 0.003321658 -0.004764544 -0.001210990 0.000368718 0.193555856 0.039390625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1749.54779070656 -1749.54780183746 -0.000011130900 -1749.54780060626 0.000001231204 -1749.54780188420 -0.000001277946 -1749.54780205360 -0.000000169402 -1749.54780206939 -0.000000015785 -1749.54780207739 -0.000000007996 -1749.54780207909 -0.000000001703 -1749.54780207911 -0.000000000022 -1749.54780207913 -0.000000000017 -1749.54780208 10 1.743168499302e+03 -7.536863055663e+03 2.336661358350e+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 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 -100.747487 -88.312124 -18.827272 -18.824799 -18.814363 -18.803085 -18.802769 -14.238114 -10.030924 -10.020503 -10.000950 -9.983412 -9.982629 -9.980069 -9.975966 -9.935112 -9.932426 -9.932094 -9.932010 -9.931637 -9.226274 -7.904116 -7.052743 -7.038407 -7.037057 -5.924350 -5.922433 -5.920398 -1.137081 -1.002646 -0.981973 -0.948956 -0.912241 -0.874992 -0.822071 -0.793366 -0.782422 -0.743657 -0.701933 -0.689064 -0.680779 -0.658331 -0.611677 -0.572858 -0.569792 -0.552368 -0.523242 -0.506669 -0.493995 -0.491403 -0.484062 -0.469632 -0.461248 -0.455911 -0.448683 -0.436108 -0.422139 -0.420404 -0.406587 -0.402013 -0.399529 -0.391197 -0.384612 -0.358435 -0.341293 -0.335800 -0.334321 -0.314694 -0.306379 -0.301341 -0.289255 -0.284773 -0.280543 -0.275543 -0.274172 -0.272980 -0.257620 -0.254512 -0.251133 -0.235399 -0.167197 -0.161370 -0.113276 -0.092890 -0.067248 -0.060891 -0.058030 -0.051254 -0.022655 -0.006110 0.038448 0.046790 0.074864 0.087280 0.088224 0.105894 0.113301 0.116329 0.123939 0.132374 0.135097 0.139889 0.148595 0.168917 0.174469 0.192036 0.199224 0.203792 0.205385 0.224052 0.249722 0.250891 0.255076 0.257523 0.278144 0.282381 0.290594 0.291257 0.304940 0.309387 0.312327 0.315222 0.326693 0.332844 0.336987 0.342707 0.345089 0.348480 0.356885 0.363871 0.364690 0.370270 0.376705 0.382248 0.384265 0.393298 0.405942 0.421799 0.434848 0.443784 0.449478 0.457566 0.458657 0.466625 0.476737 0.497746 0.516146 0.541827 0.544435 0.552135 0.556822 0.578420 0.588970 0.594949 0.603977 0.610374 0.623072 0.629439 0.637341 0.641720 0.652007 0.663187 0.671344 0.677948 0.687758 0.698020 0.720881 0.730246 0.740480 0.761424 0.771774 0.783446 0.806580 0.813902 0.829179 0.836958 0.860351 0.886910 0.890543 0.899083 0.918288 0.931545 0.949198 0.951261 0.972494 1.004898 1.021442 1.035983 1.061063 1.083260 1.115879 1.142044 1.164978 1.206447 1.260400 1.278391 1.312508 1.375977 1.390302 1.454329 1.478162 1.522508 1.687128 1.710682 5.050687 5.087102 5.098518 5.839122 5.869112 5.887371 7.335449 8.792589 22.196680 22.244580 22.470927 22.496622 22.518290 22.530714 22.588438 22.597992 22.626667 22.635467 22.715212 22.737644 31.304300 41.381530 41.403906 41.424701 41.515169 41.520501 191.573803 217.695540 137.016823 121.097807 29.116562 29.116720 29.117795 29.118572 29.118609 22.046988 15.956163 15.954345 15.952947 15.953241 15.956908 15.954498 15.954579 15.956400 15.954914 15.955733 15.955284 15.955850 21.398408 18.405721 20.478492 20.497740 20.498973 17.467440 17.473167 17.477542 2.501639 2.597189 2.819443 2.640764 2.875238 1.773412 2.365297 1.567358 1.895475 2.132325 1.621421 2.002076 1.934371 2.471271 1.630349 1.468949 2.155226 1.786470 2.039836 1.555212 1.880561 1.565346 1.837419 1.691754 1.981410 2.377853 1.389485 1.496223 2.451087 1.493409 1.305471 1.741270 1.182169 1.559103 1.784442 1.399013 1.605656 1.637894 1.426769 2.318531 1.805247 1.409442 2.512332 2.171248 2.231250 2.385731 1.975542 2.322279 2.583635 2.198533 1.385135 1.737473 2.910028 2.508939 1.999182 1.871678 2.738306 1.405887 2.724944 1.974250 2.790907 2.962513 1.984607 3.356764 1.695134 1.515541 1.584835 1.508921 1.181205 1.948028 1.208583 1.670118 1.589765 1.468138 1.722908 2.369723 1.725107 2.048090 1.953706 1.004044 1.374253 1.294270 1.330693 1.304101 1.507383 1.503110 1.529127 1.926378 1.612183 1.752854 1.528382 1.719907 1.564199 1.323296 1.982470 2.075232 2.090225 2.082992 1.969795 1.806823 1.671379 1.811320 1.428932 1.845200 1.829288 2.273298 2.100774 2.031851 1.887183 2.081482 2.027249 2.126594 1.579639 2.125592 1.984276 2.121096 2.554159 2.674805 2.341112 2.629479 2.497841 2.612951 2.914244 2.198110 3.111505 2.386960 1.881600 2.464020 2.431184 2.188163 2.358594 2.712958 2.645952 2.764605 2.651029 2.673018 2.882983 2.578162 2.608877 2.593656 2.521165 2.570263 2.573104 2.519401 2.744426 2.310372 2.996378 2.707984 2.655745 2.926555 3.011395 2.944149 2.854296 2.960159 2.998846 2.910111 3.119212 3.091696 3.045236 3.043201 3.135287 2.722938 3.418134 2.563986 2.964800 2.624979 2.791954 2.975564 3.663071 3.494723 4.253238 2.882898 4.837709 4.939700 5.328529 5.295925 13.867741 13.872928 13.818100 16.514912 16.577124 16.508196 29.732191 34.869636 57.407414 57.409657 57.408417 57.407594 57.406676 57.405634 57.396806 57.390858 57.397333 57.395372 57.385153 57.380249 80.067177 105.856409 105.854035 105.851653 105.839731 105.840144 495.351858 561.953583 1.743168499302D+03 PT4115.200S Sun Mar 4 10:09:52 2018 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 S O O O O O N C C C C C C C C C C C C H H H H H H H H 0.124431 1.105368 -0.480969 -0.497858 -0.520046 -0.161714 -0.145119 0.021621 -0.060850 -0.336703 -0.225469 0.541864 -0.157441 -0.383892 0.385878 -0.341382 -0.378163 -0.199404 -0.187199 -0.249604 0.320900 0.290080 0.277257 0.295085 0.257609 0.234948 0.235260 0.235511 0.00000 -18.80308 -18.80277 -14.23811 -10.03092 -10.02050 -10.00095 -9.98341 -9.98263 -9.98007 -9.97597 -9.93511 -9.93243 -9.93209 -9.93201 -9.93164 -9.22627 -7.90412 -7.05274 -7.03841 -7.03706 -5.92435 -5.92243 -5.92040 -1.13708 -1.00265 -0.98197 -0.94896 -0.91224 -0.87499 -0.82207 -0.79337 -0.78242 -0.74366 -0.70193 -0.68906 -0.68078 -0.65833 -0.61168 -0.57286 -0.56979 -0.55237 -0.52324 -0.50667 -0.49399 -0.49140 -0.48406 -0.46963 -0.46125 -0.45591 -0.44868 -0.43611 -0.42214 -0.42040 -0.40659 -0.40201 -0.39953 -0.39120 -0.38461 -0.35844 -0.34129 -0.33580 -0.33432 -0.31469 -0.30638 -0.30134 -0.28925 -0.28477 -0.28054 -0.27554 -0.27417 -0.27298 -0.25762 -0.25451 -0.25113 -0.23540 -0.16720 -0.16137 -0.11328 -0.09289 -0.06725 -0.06089 -0.05803 -0.05125 -0.02266 -0.00611 0.03845 0.04679 0.07486 0.08728 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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 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74386 1.22397 0.97516 1.00948 1.10045 0.92005 1.78412 1.80304 1.79971 0.22862 0.22700 0.22734 0.68805 0.93018 0.88708 0.58405 0.93240 0.87111 0.74113 1.22723 0.97936 1.00368 1.16604 0.58307 1.79729 1.79587 1.79606 0.20990 0.20894 0.20920 0.69456 0.68709 0.68605 0.54165 0.34058 0.37422 1.13269 0.85896 0.97470 0.93178 1.04242 1.17162 1.09613 0.28128 0.45731 0.44465 1.13290 0.85885 0.98655 1.01293 1.20262 0.83863 1.20524 0.48079 0.29032 0.48091 1.13290 0.85884 0.98704 1.01364 1.21643 1.15554 0.87345 0.48742 0.45484 0.30476 1.13279 0.85879 0.99443 0.93116 1.20798 1.00188 1.06909 0.35978 0.26727 0.35758 1.13280 0.85876 0.99692 0.92985 0.87833 1.31101 1.08538 0.17606 0.42757 0.36524 1.15966 0.83050 0.89346 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0.14176 0.07756 0.12872 0.49699 0.17589 0.50418 0.19874 0.50756 0.21378 0.50968 0.23107 0.51006 0.23212 0.51418 0.24736 0.51432 0.24812 0.51458 0.24753 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 S O O O O O N C C C C C C C C C C C C H H H H H H H H 0.064330 0.958103 -0.391537 -0.489742 -0.484863 -0.180749 -0.161929 0.007917 -0.047377 -0.338174 -0.231962 0.554139 -0.159598 -0.320981 0.323977 -0.316542 -0.326180 -0.185040 -0.183829 -0.223789 0.327112 0.297081 0.278662 0.259245 0.257812 0.238463 0.237557 0.237894 0.00000 -1.07631206e+00 5.10752718e-01 1.52085657e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7357 1.2982 3.8656 4.9105 -118.0145 -133.9422 -132.3063 18.8905 4.0913 7.5433 10.0732 -5.8546 -4.2186 18.8905 4.0913 7.5433 -308.3252 -58.3432 25.6055 -32.2737 3.9512 60.5020 -13.3666 -7.0270 24.3102 -29.0986 -8811.2332 -1432.7830 -929.8496 281.7442 111.8322 114.3303 -116.7107 7.5312 -120.6517 -1807.1613 -1717.1651 -358.2586 14.4338 81.0688 14.3914 0 -1749.5478021 7.38E-9 3.503E-5 7.4891722,-4.3527265,-3.1364457,14.0446539,3.041765,5.6082675 C01[X(C12H8Cl1N1O5S1)] -1.0763121 0.5107527 1.5208566 @ -0.000009181 0.000007546 -0.000005371 0.000077019 0.000009271 0.000111510 -0.000064248 0.000012495 -0.000044707 0.000022669 0.000023561 -0.000028738 -0.000017308 -0.000041650 -0.000039543 -0.000016280 -0.000001112 0.000012845 0.000010177 0.000003238 0.000002315 0.000043610 -0.000032383 -0.000050433 -0.000123667 0.000039300 -0.000028351 0.000100417 -0.000023999 -0.000006797 0.000044054 -0.000039957 0.000024295 -0.000105065 0.000091271 0.000035534 -0.000025576 0.000005966 -0.000023981 0.000021208 -0.000020792 0.000023317 0.000070366 -0.000020346 0.000020750 -0.000041717 -0.000019115 -0.000010947 -0.000015546 0.000003509 -0.000003000 0.000009905 0.000012978 0.000011938 0.000029795 -0.000003548 0.000001591 -0.000005403 -0.000014409 -0.000007614 -0.000018243 -0.000005736 -0.000005468 0.000000820 0.000004991 -0.000001871 0.000001333 0.000006728 0.000003548 0.000008135 0.000004898 0.000000822 -0.000013250 -0.000002445 0.000005437 0.000006971 -0.000003796 0.000004650 0.000001077 -0.000000567 -0.000004004 0.000007929 0.000004105 0.000002269 305.65009999999984 AuxInfo=1/0/N:20,18,19,16,17,11,13,10,15,9,14,12,1,8,6,7,4,5,3,2/E:(2,3)(4,5)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:28ClSOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;;;s6s7;s2;s9;s9;s8s10;s11;s1s12s13;s3;s15;s15;s16;s17;s18s19;s10;s11;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000266121 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H8ClNO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.65009999999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,11,13,10,15,9,14,12,1,8,6,7,4,5,3,2/E:(2,3)(4,5)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:28ClSOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;;;s6s7;s2;s9;s9;s8s10;s11;s1s12s13;s3;s15;s15;s16;s17;s18s19;s10;s11;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26427.inp" -scrdir="/scratch/" chk=000266121-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 000266121 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 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| 0.000166 0.000053 0.078155 0.032122 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.332317e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1707.4853815649 232 536 232 80 80 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 0 305.65009999999984 AuxInfo=1/0/N:20,18,19,16,17,11,13,10,15,9,14,12,1,8,6,7,4,5,3,2/E:(2,3)(4,5)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:28ClSOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;;;s6s7;s2;s9;s9;s8s10;s11;s1s12s13;s3;s15;s15;s16;s17;s18s19;s10;s11;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.460314 0.000000 6.907990 2.030698 0.000000 7.121081 1.626558 3.019610 0.000000 7.183329 1.625794 3.000238 2.832601 0.000000 4.427874 5.345827 5.606154 6.782092 5.121367 0.000000 2.956926 6.362362 6.982842 7.474268 6.395542 2.283292 0.000000 3.245900 5.274585 5.769897 6.514878 5.304482 1.290685 1.284499 0.000000 4.583057 1.877708 2.869868 2.844280 2.856914 4.140862 4.738960 3.744649 0.000000 4.143173 2.821677 3.563718 4.090812 3.141150 2.761157 3.570280 2.462544 1.396797 0.000000 4.074678 2.828391 3.619128 3.113028 4.098289 5.005616 5.087588 4.321991 1.404973 2.467354 0.000000 2.839840 4.136654 4.733586 5.222067 4.528326 2.369093 2.386287 1.490505 2.407344 1.413146 2.833432 0.000000 2.745063 4.138841 4.761676 4.503705 5.234076 4.785958 4.335770 3.842819 2.411102 2.835793 1.408858 2.449777 0.000000 1.800071 4.663172 5.233747 5.396015 5.416295 3.639167 2.954266 2.564213 2.785486 2.457771 2.450946 1.418857 1.413600 0.000000 8.284695 2.914598 1.384866 3.632877 3.496149 6.664022 8.227230 6.982628 4.173641 4.816178 4.936894 6.045999 6.128434 6.613002 0.000000 8.992394 3.691569 2.430213 4.666203 3.659447 6.656237 8.495124 7.217514 4.953232 5.271423 5.952413 6.532458 7.076834 7.335681 1.425262 0.000000 9.147194 3.743106 2.428801 3.878783 4.539934 7.983751 9.409394 8.198131 5.077982 5.949604 5.559030 7.134462 6.800535 7.504860 1.425263 2.476629 0.000000 10.387365 4.927457 3.707949 5.677512 4.799420 7.963455 9.868361 8.588655 6.320908 6.671982 7.274260 7.938733 8.434530 8.736392 2.445665 1.408291 2.841942 0.000000 10.520361 4.966499 3.706865 5.055417 5.496994 9.095177 10.660421 9.422353 6.418608 7.216403 6.958088 8.437722 8.205356 8.877733 2.445657 2.842252 1.407991 2.460868 0.000000 11.081804 5.458279 4.202202 5.842258 5.606107 9.088018 10.867393 9.596123 6.948500 7.526313 7.708047 8.790444 8.931580 9.424665 2.818767 2.449425 2.449347 1.417953 1.418424 0.000000 5.014097 2.961036 3.630520 4.441997 2.729082 2.446905 3.829430 2.639989 2.186221 1.094359 3.462765 2.175819 3.930128 3.447160 4.689817 4.849890 5.963894 6.211926 7.110473 7.216898 0.000000 4.932330 2.940999 3.707125 2.657425 4.410619 6.068599 6.163341 5.415153 2.177350 3.450771 1.094172 3.927306 2.187846 3.449861 4.886075 6.065963 5.234108 7.289848 6.618365 7.527290 4.357763 0.000000 2.834317 5.004460 5.552783 5.107492 6.208640 5.744604 5.034173 4.726935 3.410750 3.928894 2.176162 3.435610 1.093272 2.167516 6.886492 7.936770 7.401676 9.259227 8.807563 9.645784 5.023176 2.530534 0.000000 8.555186 3.669057 2.654026 4.934624 3.324819 5.794812 7.753714 6.476987 4.703531 4.739204 5.861846 5.971100 6.878297 6.933380 2.177270 1.094527 3.458453 2.191112 3.936435 3.452562 4.146652 6.165621 7.822324 0.000000 8.837264 3.758846 2.650736 3.541320 4.870055 8.225837 9.424572 8.273960 4.930416 5.983365 5.138526 7.076366 6.369352 7.242960 2.176705 3.458133 1.094639 3.936216 2.191339 3.452954 6.190402 4.638093 6.839010 4.345294 0.000000 11.032897 5.709074 4.597086 6.571933 5.321981 8.231831 10.261179 8.986993 7.057594 7.242173 8.111540 8.493819 9.228427 9.406748 3.440701 2.172382 3.936934 1.095035 3.451428 2.181910 6.645948 8.212387 10.104105 2.529061 5.031232 0.000000 11.253781 5.769264 4.595752 5.602528 6.406166 10.095473 11.578514 10.360211 7.212345 8.113618 7.605457 9.306237 8.855692 9.638256 3.440873 3.937318 2.172444 3.451371 1.095104 2.182315 8.084018 7.136449 9.362837 5.031530 2.529908 4.353334 0.000000 12.171390 6.508871 5.297515 6.823959 6.572000 10.085514 11.915551 10.640113 8.035422 8.598610 8.793362 9.868375 10.023376 10.518372 3.914257 3.439489 3.439395 2.180718 2.181118 1.095491 8.250404 8.584531 10.726474 4.358755 4.359271 2.509625 2.509977 0.000000 C12H8ClNO5S 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 0 305.65009999999984 AuxInfo=1/0/N:20,18,19,16,17,11,13,10,15,9,14,12,1,8,6,7,4,5,3,2/E:(2,3)(4,5)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:28ClSOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;;;s6s7;s2;s9;s9;s8s10;s11;s1s12s13;s3;s15;s15;s16;s17;s18s19;s10;s11;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6079903 0.1247635 0.1161760 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= 8510 LenP2D= 26536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.89D-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= 213 215 215 215 215 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1748.73728452210 -1747.93375176101 0.803532761092 -1743.12521361853 4.808538142485 -1749.01524414893 -5.890030530402 -1749.39950618315 -0.384262034221 -1749.09448205085 0.305024132301 -1749.43997593570 -0.345493884854 -1749.54195026326 -0.101974327553 -1749.52949564193 0.012454621330 -1749.53269441405 -0.003198772126 -1749.54649222585 -0.013797811801 -1749.54773265014 -0.001240424286 -1749.54774126154 -0.000008611404 -1749.54775417788 -0.000012916338 -1749.54782020807 -0.000066030183 -1749.54781929683 0.000000911237 -1749.54782006022 -0.000000763393 -1749.54782028883 -0.000000228606 -1749.54782065710 -0.000000368276 -1749.54782065962 -0.000000002515 -1749.54782066307 -0.000000003456 -1749.54782066322 -0.000000000147 -1749.54782066321 0.000000000016 -1749.54782066325 -0.000000000042 -1749.54782066321 0.000000000034 -1749.54782066 25 1.743168399696e+03 -7.536862656370e+03 2.336661054446e+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=371603121. 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= 1.40D-14 1.15D-09 XBig12= 1.51D+03 2.99D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.40D-14 1.15D-09 XBig12= 1.08D+03 1.42D+01. 84 vectors produced by pass 2 Test12= 1.40D-14 1.15D-09 XBig12= 3.48D+00 3.27D-01. 84 vectors produced by pass 3 Test12= 1.40D-14 1.15D-09 XBig12= 1.09D-02 1.35D-02. 80 vectors produced by pass 4 Test12= 1.40D-14 1.15D-09 XBig12= 3.33D-06 2.45D-04. 22 vectors produced by pass 5 Test12= 1.40D-14 1.15D-09 XBig12= 2.15D-10 2.36D-06. 3 vectors produced by pass 6 Test12= 1.40D-14 1.15D-09 XBig12= 7.90D-14 6.36D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.15D-09 XBig12= 2.22D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 442 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.746 -19.036 195.795 19.930 5.838 117.046 745.370 -80.581 527.543 109.114 -2.476 323.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1929.500S Sun Mar 4 10:18:01 2018 -100.74751 -88.31212 -18.82727 -18.82480 -18.81436 -18.80309 -18.80276 -14.23811 -10.03093 -10.02051 -10.00095 -9.98342 -9.98263 -9.98007 -9.97597 -9.93511 -9.93242 -9.93209 -9.93201 -9.93164 -9.22629 -7.90412 -7.05276 -7.03843 -7.03708 -5.92435 -5.92244 -5.92040 -1.13708 -1.00265 -0.98197 -0.94896 -0.91224 -0.87500 -0.82208 -0.79336 -0.78242 -0.74366 -0.70193 -0.68906 -0.68078 -0.65833 -0.61168 -0.57286 -0.56979 -0.55237 -0.52325 -0.50667 -0.49399 -0.49140 -0.48406 -0.46963 -0.46125 -0.45591 -0.44868 -0.43611 -0.42214 -0.42040 -0.40659 -0.40202 -0.39953 -0.39120 -0.38461 -0.35843 -0.34130 -0.33580 -0.33432 -0.31470 -0.30638 -0.30134 -0.28926 -0.28477 -0.28054 -0.27554 -0.27417 -0.27298 -0.25762 -0.25451 -0.25113 -0.23540 -0.16720 -0.16137 -0.11328 -0.09289 -0.06725 -0.06089 -0.05804 -0.05126 -0.02265 -0.00612 0.03845 0.04679 0.07487 0.08729 0.08822 0.10589 0.11331 0.11632 0.12394 0.13237 0.13510 0.13989 0.14860 0.16891 0.17446 0.19202 0.19921 0.20381 0.20540 0.22399 0.24974 0.25092 0.25506 0.25755 0.27813 0.28238 0.29057 0.29129 0.30492 0.30938 0.31232 0.31522 0.32669 0.33285 0.33698 0.34272 0.34508 0.34847 0.35691 0.36388 0.36476 0.37027 0.37671 0.38222 0.38424 0.39333 0.40595 0.42179 0.43485 0.44380 0.44949 0.45755 0.45866 0.46662 0.47675 0.49774 0.51614 0.54181 0.54443 0.55214 0.55683 0.57841 0.58897 0.59496 0.60399 0.61037 0.62306 0.62937 0.63731 0.64170 0.65201 0.66316 0.67133 0.67792 0.68776 0.69800 0.72089 0.73022 0.74047 0.76142 0.77175 0.78344 0.80653 0.81390 0.82917 0.83695 0.86036 0.88691 0.89052 0.89908 0.91829 0.93155 0.94920 0.95127 0.97248 1.00496 1.02144 1.03600 1.06107 1.08331 1.11588 1.14205 1.16501 1.20646 1.26038 1.27839 1.31247 1.37600 1.39030 1.45433 1.47818 1.52252 1.68713 1.71069 5.05069 5.08710 5.09849 5.83910 5.86909 5.88737 7.33545 8.79259 22.19668 22.24458 22.47092 22.49662 22.51829 22.53072 22.58843 22.59799 22.62666 22.63547 22.71521 22.73765 31.30430 41.38153 41.40391 41.42470 41.51517 41.52050 191.57380 217.69552 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 S O O O O O N C C C C C C C C C C C C H H H H H H H H 0.064349 0.958041 -0.391535 -0.489740 -0.484858 -0.180759 -0.161922 0.007948 -0.047435 -0.338218 -0.231847 0.554200 -0.159664 -0.321025 0.323943 -0.316479 -0.326201 -0.184983 -0.183841 -0.223799 0.327134 0.297044 0.278678 0.259261 0.257802 0.238437 0.237575 0.237895 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 S O O O O O N C C C C C C C C C C C C 0.064349 0.958041 -0.391535 -0.489740 -0.484858 -0.180759 -0.161922 0.007948 -0.047435 -0.011084 0.065197 0.554200 0.119014 -0.321025 0.323943 -0.057217 -0.068399 0.053454 0.053734 0.014096 0.00000 -1.08618420e+00 -1.14423001e+00 -1.11520512e+00 3.72746367e+02 -1.90356596e+01 1.95795252e+02 1.99296618e+01 5.83758082e+00 1.17045983e+02 -5.4649 -2.8321 0.0009 0.0020 0.0025 0.7587 7.6714 17.7785 25.5175 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 4.6474 17.3395 25.5074 39.4284 45.1374 72.5034 94.8855 107.1752 142.8661 159.2858 170.3407 189.2382 210.7155 248.3164 278.1586 322.1266 338.4264 368.7910 392.7142 397.0518 411.2739 415.5969 422.3024 475.4440 505.3823 526.7776 560.6291 586.1465 604.9410 642.5359 675.4979 678.3554 707.5205 732.8710 782.3548 805.8747 812.2102 825.7057 833.9795 836.8369 926.3162 932.5197 942.7698 976.3150 978.3141 984.9886 998.8320 1013.1992 1017.7819 1069.8928 1074.3074 1111.5536 1145.1917 1147.6295 1173.1716 1195.9706 1205.3139 1245.3041 1301.1515 1362.0096 1381.2929 1381.5242 1397.8331 1437.1008 1439.6386 1454.7387 1567.5219 1570.4730 1585.3287 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