Gaussian 09 GINC-KIMIK2035 CBGUSER 000184525 EM64L-G09RevD.01 13-Oct-2017 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 255.55169999999987 0 1 AuxInfo=1/0/N:17,16,11,13,12,15,14,1,8,7,10,9,2,5,6,3,4/E:(14,15)(16,17)/CRV:4.3,6.3,7.3,9.2,14.1,15.1,16.1,17.1/rA:26ClOO1O1O1O1NN2NNCCC3C3C3CCHHHHHHHHH/rB:;;;;;;;s3s4;s5s6;s7;s2s11;s7s8;s7s9;s8s10s14;s1s12;s13;s11;s11;s12;s16;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16653.inp" -scrdir="/scratch/" chk=000184525.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 000184525 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 35 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 6 7 7 7 8 8 9 10 11 11 11 12 12 13 14 16 16 17 17 17 16 12 26 9 9 10 10 11 13 14 13 15 14 15 12 18 19 16 20 17 15 21 22 23 24 25 1.7837 1.4252 0.9848 1.2124 1.2243 1.2098 1.2087 1.4708 1.4017 1.416 1.3739 1.3753 1.4549 1.4973 1.5504 1.1241 1.1166 1.5268 1.1207 1.471 1.4104 1.1111 1.1094 1.1077 1.1103 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 11 13 13 3 3 4 5 5 6 7 7 7 12 12 18 2 2 2 11 11 16 7 7 8 7 7 9 8 8 10 1 1 1 12 12 21 13 13 13 23 23 24 2 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 26 13 14 14 15 4 14 14 6 15 15 12 18 19 18 19 19 11 16 20 16 20 20 8 17 17 9 15 15 10 14 14 12 21 22 21 22 22 23 24 25 24 25 25 112.2602 126.7942 126.0597 107.1208 106.3114 125.5309 117.2922 117.1755 128.0542 115.835 116.1107 110.8669 109.7679 109.4391 110.7461 109.9881 105.908 109.0829 111.4239 102.4127 111.0515 111.8612 110.7105 110.2859 124.08 125.6317 125.2425 105.2577 129.4968 120.1698 111.0073 128.8206 108.7615 108.5431 108.1924 111.9618 111.4097 107.8653 110.9271 111.897 112.254 106.8766 106.5375 108.0478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 13 13 13 14 14 14 11 11 14 14 11 11 13 13 15 15 13 13 3 3 4 4 5 5 6 6 7 7 7 18 18 18 19 19 19 2 2 2 11 11 11 20 20 20 7 7 7 8 8 8 7 7 9 9 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 13 13 15 15 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 15 15 15 15 11 16 20 12 18 19 12 18 19 8 17 8 17 9 15 9 15 7 17 10 14 7 15 7 15 8 14 8 14 2 16 20 2 16 20 2 16 20 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 8 10 8 10 -77.9295 45.0302 163.4123 80.9833 -156.3446 -40.5146 -96.9457 25.7265 141.5564 -179.4967 -0.0348 -1.2485 178.2134 0.1343 179.5485 -178.1304 1.2837 0.6712 -178.7805 179.6731 0.1744 -174.0676 6.6649 6.3328 -172.9348 -92.9871 86.4122 86.9056 -93.6951 -90.6935 146.1246 21.8802 147.2035 24.0216 -100.2227 30.4813 -92.7006 143.0551 -66.1615 173.8967 53.0053 55.6646 -64.2771 174.8314 -179.4405 60.6178 -60.2737 -164.5606 -45.3066 76.3779 14.8184 134.0725 -104.2431 -0.921 179.6353 178.459 -0.9847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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 26 26 26 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= 7750 NPrTT= 39723 LenC2= 6886 LenP2D= 22701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.07D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00158 0.00402 0.00526 0.00718 0.01151 0.01200 0.01318 0.01432 0.01493 0.01735 0.03576 0.03809 0.04203 0.04913 0.05165 0.05367 0.05438 0.05945 0.07352 0.07432 0.07719 0.09096 0.09319 0.09805 0.13175 0.15530 0.15806 0.16011 0.16099 0.16194 0.16432 0.18006 0.19736 0.21490 0.22499 0.22881 0.24393 0.24778 0.25003 0.25023 0.25058 0.25085 0.25280 0.25963 0.26301 0.28627 0.30785 0.31122 0.31701 0.31884 0.32180 0.32516 0.32647 0.32733 0.32882 0.33391 0.33892 0.35401 0.36049 0.38290 0.40943 0.42388 0.44137 0.47863 0.48671 0.50255 0.50575 0.65451 0.94368 0.96739 0.99889 RFO step: Lambda=-6.23047672D-07. 1 2 3 0.00193178 0.00000202 0.00000000 0.00000164 0.00000061 0.00000061 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.59867 2.76983 1.88157 2.43503 2.46889 2.43219 2.42671 2.79622 2.63425 2.66525 2.57601 2.59319 2.70898 2.77459 2.93370 2.07917 2.08230 2.88806 2.08639 2.82127 2.65840 2.07726 2.07654 2.07833 2.08629 2.08983 1.88150 2.19786 2.22314 1.86217 1.84397 2.16896 2.05092 2.06326 2.19920 2.04327 2.04037 1.94553 1.89503 1.88377 1.92112 1.91844 1.89894 1.93601 1.95662 1.83854 1.96350 1.89656 1.86589 1.94099 2.17716 2.16501 2.17704 1.83591 2.26919 2.09776 1.94164 2.24179 1.91102 1.85312 1.82964 1.96918 1.94575 1.94710 1.88683 1.93040 1.95894 1.90585 1.89066 1.89028 -1.45320 0.75801 2.78100 1.67534 -2.48873 -0.43303 -1.47209 0.64702 2.70272 3.13200 -0.01777 -0.00475 3.12867 -0.02901 -3.12577 3.10764 0.01088 -0.00366 -3.13714 3.09014 0.01093 -2.83075 0.25434 0.32117 -2.87693 -2.15698 0.91035 0.95799 -2.25787 -1.25175 2.82403 0.76145 2.92756 0.72015 -1.34242 0.83621 -1.37120 2.84941 -1.08027 -3.13994 0.93626 1.11602 -0.94365 3.13255 -3.08662 1.13690 -1.07009 3.12690 -1.07050 1.04274 -0.02390 2.06189 -2.10806 -0.01377 -3.08650 -3.10725 0.10320 0.00015 0.00003 0.00003 -0.00010 0.00002 0.00003 -0.00013 0.00001 -0.00006 0.00007 -0.00002 -0.00010 0.00006 0.00013 -0.00013 0.00000 0.00003 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00010 0.00005 -0.00004 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00005 0.00001 -0.00002 -0.00009 0.00003 0.00002 0.00005 -0.00007 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00005 -0.00001 0.00005 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00005 -0.00002 -0.00001 0.00003 -0.00004 -0.00003 -0.00006 -0.00002 -0.00004 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00008 0.00005 -0.00006 -0.00010 -0.00001 0.00002 0.00000 0.00003 -0.00004 0.00000 -0.00001 0.00003 -0.00004 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00004 0.00004 0.00006 0.00008 0.00004 0.00005 0.00002 0.00004 -0.00002 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00008 0.00003 -0.00001 -0.00003 0.00006 0.00006 -0.00004 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00003 -0.00002 -0.00010 -0.00007 0.00006 0.00002 -0.00003 -0.00006 0.00004 0.00002 -0.00002 0.00011 -0.00010 -0.00001 0.00005 -0.00010 0.00002 -0.00003 0.00007 -0.00006 0.00000 0.00018 0.00004 -0.00001 -0.00013 0.00004 -0.00002 -0.00002 0.00006 -0.00005 -0.00002 -0.00010 0.00004 0.00011 0.00009 0.00002 -0.00007 0.00002 0.00000 -0.00006 -0.00009 0.00010 0.00003 -0.00003 0.00003 -0.00004 -0.00044 -0.00044 -0.00049 -0.00007 -0.00002 0.00004 0.00009 0.00015 0.00020 -0.00023 0.00006 -0.00036 -0.00007 -0.00081 -0.00071 -0.00068 -0.00057 0.00116 0.00087 -0.00079 -0.00154 -0.00022 -0.00035 -0.00013 -0.00025 -0.00140 -0.00050 -0.00155 -0.00065 0.00131 0.00133 0.00148 0.00124 0.00126 0.00141 0.00117 0.00119 0.00134 0.00060 0.00051 0.00057 0.00054 0.00045 0.00051 0.00047 0.00037 0.00043 -0.00094 -0.00097 -0.00093 -0.00062 -0.00065 -0.00061 0.00133 0.00050 0.00143 0.00061 0.00049 0.00018 0.00006 -0.00019 -0.00004 0.00003 -0.00025 0.00009 -0.00008 0.00011 -0.00007 -0.00020 0.00011 0.00029 -0.00043 0.00003 0.00012 -0.00017 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00007 -0.00010 0.00001 -0.00043 0.00044 -0.00043 -0.00003 0.00008 0.00012 0.00000 -0.00012 0.00006 -0.00021 0.00016 0.00030 -0.00027 0.00035 -0.00052 0.00036 -0.00023 0.00036 -0.00032 -0.00001 -0.00001 -0.00010 0.00006 -0.00001 -0.00009 0.00010 0.00005 -0.00004 0.00006 0.00045 0.00001 -0.00043 -0.00002 -0.00035 -0.00011 0.00031 0.00000 0.00011 0.00001 -0.00004 0.00008 -0.00006 -0.00022 0.00022 0.00102 0.00105 0.00096 0.00090 0.00027 0.00004 -0.00297 -0.00361 -0.00383 -0.00322 -0.00277 0.00000 0.00044 0.00437 0.00287 0.00109 -0.00040 0.00041 -0.00003 -0.00022 -0.00068 -0.00023 0.00165 -0.00031 0.00157 0.00149 0.00207 0.00178 0.00236 -0.00100 -0.00085 -0.00086 -0.00051 -0.00036 -0.00037 -0.00013 0.00002 0.00001 -0.00169 -0.00143 -0.00183 -0.00146 -0.00120 -0.00160 -0.00154 -0.00128 -0.00169 0.00466 0.00458 0.00488 0.00516 0.00508 0.00538 0.00068 0.00013 -0.00092 -0.00148 0.00053 0.00017 0.00004 -0.00018 -0.00004 -0.00001 -0.00026 0.00005 -0.00015 0.00014 -0.00008 -0.00023 0.00017 0.00035 -0.00047 0.00002 0.00010 -0.00018 -0.00004 0.00004 0.00003 0.00001 -0.00002 0.00005 -0.00007 -0.00001 -0.00053 0.00036 -0.00037 -0.00001 0.00005 0.00005 0.00005 -0.00010 0.00004 -0.00010 0.00006 0.00030 -0.00022 0.00025 -0.00050 0.00033 -0.00016 0.00030 -0.00032 0.00017 0.00003 -0.00011 -0.00007 0.00003 -0.00010 0.00008 0.00011 -0.00009 0.00004 0.00034 0.00005 -0.00032 0.00007 -0.00034 -0.00018 0.00034 -0.00001 0.00006 -0.00008 0.00006 0.00010 -0.00009 -0.00019 0.00018 0.00058 0.00061 0.00047 0.00083 0.00025 0.00008 -0.00288 -0.00346 -0.00363 -0.00344 -0.00271 -0.00036 0.00037 0.00356 0.00216 0.00042 -0.00097 0.00157 0.00084 -0.00100 -0.00222 -0.00045 0.00130 -0.00044 0.00132 0.00009 0.00156 0.00023 0.00171 0.00032 0.00048 0.00062 0.00074 0.00090 0.00104 0.00104 0.00121 0.00134 -0.00108 -0.00092 -0.00126 -0.00091 -0.00075 -0.00109 -0.00108 -0.00091 -0.00126 0.00372 0.00360 0.00395 0.00455 0.00443 0.00477 0.00201 0.00063 0.00051 -0.00087 3.59920 2.77000 1.88162 2.43485 2.46884 2.43219 2.42645 2.79626 2.63410 2.66539 2.57594 2.59296 2.70915 2.77494 2.93323 2.07919 2.08240 2.88788 2.08635 2.82131 2.65842 2.07727 2.07652 2.07838 2.08623 2.08981 1.88097 2.19822 2.22278 1.86216 1.84402 2.16901 2.05096 2.06316 2.19924 2.04317 2.04043 1.94583 1.89480 1.88402 1.92062 1.91877 1.89878 1.93631 1.95630 1.83871 1.96354 1.89645 1.86582 1.94102 2.17706 2.16509 2.17716 1.83582 2.26923 2.09810 1.94169 2.24147 1.91108 1.85279 1.82946 1.96952 1.94575 1.94716 1.88675 1.93047 1.95904 1.90577 1.89047 1.89046 -1.45261 0.75863 2.78146 1.67618 -2.48848 -0.43295 -1.47497 0.64356 2.69909 3.12856 -0.02048 -0.00511 3.12904 -0.02546 -3.12361 3.10806 0.00991 -0.00209 -3.13630 3.08914 0.00871 -2.83121 0.25563 0.32073 -2.87561 -2.15689 0.91191 0.95822 -2.25616 -1.25144 2.82451 0.76207 2.92829 0.72105 -1.34138 0.83725 -1.36999 2.85076 -1.08135 -3.14085 0.93500 1.11511 -0.94440 3.13145 -3.08769 1.13599 -1.07135 3.13062 -1.06690 1.04669 -0.01935 2.06632 -2.10328 -0.01176 -3.08587 -3.10674 0.10233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000042 0.007586 0.001932 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.405618e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 4 5 6 7 7 7 8 8 9 10 11 11 11 12 12 13 14 16 16 17 17 17 16 12 26 9 9 10 10 11 13 14 13 15 14 15 12 18 19 16 20 17 15 21 22 23 24 25 1.9043 1.4657 0.9957 1.2886 1.3065 1.2871 1.2842 1.4797 1.394 1.4104 1.3632 1.3723 1.4335 1.4682 1.5524 1.1003 1.1019 1.5283 1.1041 1.493 1.4068 1.0992 1.0989 1.0998 1.104 1.1059 -DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 11 11 13 13 3 3 4 5 5 6 7 7 7 12 12 18 2 2 2 11 11 16 7 7 8 7 7 9 8 8 10 1 1 1 12 12 21 13 13 13 23 23 24 2 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 26 13 14 14 15 4 14 14 6 15 15 12 18 19 18 19 19 11 16 20 16 20 20 8 17 17 9 15 15 10 14 14 12 21 22 21 22 22 23 24 25 24 25 25 107.8023 125.9282 127.3768 106.6943 105.6518 124.2721 117.5089 118.2162 126.0046 117.0707 116.9048 111.4706 108.577 107.9319 110.0719 109.9183 108.8012 110.9251 112.1059 105.3406 112.5004 108.6647 106.9078 111.2105 124.742 124.0457 124.7354 105.1902 130.0147 120.1927 111.2475 128.445 109.4933 106.1762 104.8305 112.8259 111.4834 111.5609 108.1072 110.604 112.2387 109.1973 108.327 108.3052 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 13 13 13 14 14 14 11 11 14 14 11 11 13 13 15 15 13 13 3 3 4 4 5 5 6 6 7 7 7 18 18 18 19 19 19 2 2 2 11 11 11 20 20 20 7 7 7 8 8 8 7 7 9 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 13 13 15 15 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 15 15 15 11 16 20 12 18 19 12 18 19 8 17 8 17 9 15 9 15 7 17 10 14 7 15 7 15 8 14 8 14 2 16 20 2 16 20 2 16 20 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 8 10 8 -83.2621 43.431 159.3393 95.9901 -142.5935 -24.8107 -84.3446 37.0718 154.8546 179.4503 -1.0183 -0.272 179.2594 -1.6623 -179.0935 178.0547 0.6235 -0.2096 -179.7448 177.052 0.6264 -162.1902 14.5723 18.4016 -164.8359 -123.5861 52.1591 54.8885 -129.3663 -71.7203 161.8048 43.628 167.7366 41.2616 -76.9152 47.911 -78.564 163.2593 -61.8947 -179.9051 53.6438 63.9432 -54.0672 179.4817 -176.8502 65.1394 -61.3117 179.158 -61.335 59.7445 -1.3693 118.1377 -120.7828 -0.7889 -176.8436 -178.0325 -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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 0 255.55169999999987 AuxInfo=1/0/N:17,16,11,13,12,15,14,1,8,7,10,9,2,5,6,3,4/E:(14,15)(16,17)/CRV:4.3,6.3,7.3,9.2,14.1,15.1,16.1,17.1/rA:26ClOO1O1O1O1NN2NNCCC3C3C3CCHHHHHHHHH/rB:;;;;;;;s3s4;s5s6;s7;s2s11;s7s8;s7s9;s8s10s14;s1s12;s13;s11;s11;s12;s16;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.109839 0.000000 6.603304 6.282153 0.000000 4.503274 4.751814 2.166508 0.000000 8.540350 6.931361 3.352351 4.892143 0.000000 8.688108 7.449328 3.414097 5.051066 2.174168 0.000000 4.504370 3.193875 3.601883 2.834636 4.371628 4.387804 0.000000 6.702564 4.741435 4.235485 4.558658 3.179479 3.138941 2.277663 0.000000 5.447515 5.118612 1.212356 1.224268 3.742006 3.847130 2.549360 3.713867 0.000000 8.049170 6.599968 2.999972 4.476844 1.209766 1.208660 3.717773 2.490606 3.274812 0.000000 3.041556 2.424833 4.321794 2.781271 5.712121 5.745755 1.470846 3.700768 3.121284 5.110340 0.000000 2.695238 1.425167 5.053533 3.380263 6.195581 6.711863 2.488348 4.443148 3.879727 5.866479 1.550447 0.000000 5.471665 3.495701 4.531912 4.179085 4.290145 4.274394 1.401696 1.373909 3.675220 3.625829 2.568616 3.323230 0.000000 5.439772 4.411439 2.281262 2.289678 3.271680 3.320739 1.415960 2.295964 1.454915 2.622803 2.572966 3.459815 2.266773 0.000000 6.673677 5.168231 2.910646 3.632945 2.298748 2.301258 2.246198 1.375273 2.591618 1.497318 3.679555 4.487676 2.200082 1.410438 0.000000 1.783668 2.439619 5.594028 3.585151 7.292114 7.815366 3.748335 5.859468 4.465648 7.003684 2.536843 1.526782 4.776501 4.496344 5.708834 0.000000 5.502055 3.170468 5.967325 5.351049 5.596058 5.576180 2.537569 2.531038 5.034167 4.983085 3.107173 3.596530 1.470979 3.687236 3.629919 5.058913 0.000000 2.900751 3.336068 3.925301 2.107098 5.969626 5.861736 2.131967 4.375593 2.756381 5.334149 1.124074 2.214077 3.434130 2.730219 4.042283 2.575729 4.144564 0.000000 2.980407 2.495976 5.231278 3.752250 6.491084 6.285852 2.122110 4.059805 4.064467 5.773746 1.116601 2.198691 2.786513 3.386380 4.307476 3.070094 2.870396 1.788406 0.000000 3.704864 1.993425 4.713699 3.350450 5.493766 6.337570 2.554620 4.147409 3.651776 5.359101 2.225738 1.120713 3.273315 3.220429 4.102898 2.190274 3.751684 2.858772 3.073664 0.000000 2.382553 3.406843 4.968288 2.902413 7.043525 7.574849 3.907731 6.041676 3.939441 6.792984 2.847380 2.198752 5.122953 4.321105 5.633912 1.111108 5.676711 2.499022 3.590710 2.563226 0.000000 2.376497 2.681710 6.412862 4.485408 7.896405 8.636901 4.611423 6.566951 5.334969 7.738623 3.511503 2.190509 5.501526 5.350269 6.478142 1.109369 5.654240 3.670585 3.996272 2.551831 1.794869 0.000000 6.540652 3.972705 6.612799 6.243519 5.666740 5.732816 3.430401 2.682667 5.792648 5.146870 4.168197 4.521743 2.134221 4.375966 3.986064 6.014905 1.107744 5.206336 3.977153 4.506062 6.643262 6.513047 0.000000 4.878091 2.224402 6.326477 5.402009 6.155662 6.400784 2.803274 3.334725 5.291538 5.678117 2.943091 2.978236 2.148202 4.083158 4.274543 4.395086 1.110311 4.059671 2.719151 3.190026 5.159640 4.841476 1.781577 0.000000 5.508184 3.635676 6.418580 5.719412 6.326815 5.960208 2.996547 3.174405 5.470789 5.556985 3.335160 4.085807 2.146151 4.188991 4.213947 5.414388 1.101994 4.259156 2.752409 4.484237 6.053229 6.097484 1.770996 1.790341 0.000000 2.640125 0.984815 6.928991 5.243898 7.794752 8.150023 3.802143 5.456268 5.731785 7.378627 2.780774 2.016014 4.133073 5.088467 5.911720 2.563212 3.630584 3.557270 2.517782 2.845838 3.629728 2.788243 4.472165 2.695734 3.831536 0.000000 0.7902181 0.2432067 0.2010116 -18.79764 -14.25713 -14.24557 -14.11666 -14.04044 -10.02542 -10.01800 -10.01461 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.73100 -18.82322 -18.82150 -18.82098 -18.82019 -18.79764 -14.25713 -14.24557 -14.11666 -14.04044 -10.02542 -10.01800 -10.01461 -10.00611 -9.98368 -9.98236 -9.92521 -9.21165 -7.03688 -7.02381 -7.02315 -1.20391 -1.19842 -1.03396 -1.03271 -0.99822 -0.98674 -0.87533 -0.83426 -0.79909 -0.74601 -0.71893 -0.70954 -0.67290 -0.61662 -0.59902 -0.57376 -0.55336 -0.53550 -0.52601 -0.51712 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0.00251 -0.02683 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 0.74382 1.22406 0.97383 1.01173 1.08351 0.92090 1.79538 1.80197 1.79130 0.22779 0.22735 0.22803 0.83094 0.91348 0.78039 0.80018 0.94417 0.69609 1.13226 0.85957 0.93948 0.89377 1.10791 1.09852 1.26728 0.30768 0.35032 0.46438 1.13261 0.85889 0.98492 0.91208 1.02582 1.26677 1.05458 0.21634 0.35700 0.34442 1.13257 0.85896 0.97692 0.91442 0.99832 1.28889 1.07390 0.20366 0.39003 0.37411 1.13264 0.85884 0.99071 0.89678 1.32047 1.03122 0.98521 0.39457 0.32906 0.18964 1.13264 0.85884 0.99122 0.89648 1.23673 1.05538 1.04440 0.33981 0.34222 0.22560 1.15925 0.83095 0.83246 0.71924 0.98079 0.97748 1.11270 0.10333 0.07824 0.40306 1.15984 0.83023 0.89301 0.78421 0.97664 1.03758 0.88927 0.05669 0.13849 0.29002 1.15946 0.83057 0.89989 0.53393 0.97712 1.01363 1.00619 0.01927 0.19679 0.28762 1.15948 0.83058 0.89905 0.55429 1.01435 1.00152 0.97144 0.18757 0.26248 0.05136 1.17430 0.81419 0.73178 0.67280 0.75065 0.97976 0.91040 0.05522 0.20986 0.10864 1.17446 0.81413 0.74949 0.49402 0.88115 0.75730 0.90904 0.10628 0.00369 0.18108 1.17446 0.81419 0.78507 0.25390 0.87451 0.84926 0.80152 0.03516 -0.04687 0.18628 1.17421 0.81421 0.75637 0.27705 0.84845 0.79702 0.95137 -0.00974 -0.02214 0.22167 1.17428 0.81405 0.76684 0.34360 0.82811 0.87533 0.87227 0.00108 0.05561 0.20947 1.17433 0.81410 0.72815 0.79835 0.85535 0.94962 0.83906 0.16049 0.19965 0.15193 1.17410 0.81433 0.72016 0.72860 0.94011 0.88936 0.94245 0.20803 0.16942 0.20773 0.49427 0.22437 0.50397 0.24507 0.50697 0.22516 0.50223 0.19806 0.50492 0.19890 0.50033 0.22548 0.49419 0.20428 0.50508 0.25236 0.48234 0.16805 -7.3478 2.2586 -0.0152 7.6871 -120.0519 -109.4515 -106.0911 -0.9382 0.8733 6.1298 -8.1870 2.4133 5.7738 -0.9382 0.8733 6.1298 36.4916 72.4254 -28.2769 16.7006 24.9677 -25.1597 26.8342 4.5175 -15.6856 -17.2001 -4925.8063 -1427.2943 -359.8366 -161.3084 -5.0294 -124.4050 80.2351 -54.1117 62.5993 -1010.2183 -866.5383 -291.2041 62.5505 -19.1213 -22.2462 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 0 255.55169999999987 AuxInfo=1/0/N:17,16,11,13,12,15,14,1,8,7,10,9,2,5,6,3,4/E:(14,15)(16,17)/CRV:4.3,6.3,7.3,9.2,14.1,15.1,16.1,17.1/rA:26ClOO1O1O1O1NN2NNCCC3C3C3CCHHHHHHHHH/rB:;;;;;;;s3s4;s5s6;s7;s2s11;s7s8;s7s9;s8s10s14;s1s12;s13;s11;s11;s12;s16;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.184812 0.000000 7.245757 6.029962 0.000000 5.151032 4.400550 2.294189 0.000000 8.691907 6.443730 2.961585 4.511125 0.000000 9.191764 7.186782 3.875732 5.536210 2.291025 0.000000 4.691391 3.072354 3.632348 2.878667 4.306515 4.509415 0.000000 6.754569 4.566067 4.264902 4.612334 3.428454 2.942860 2.275176 0.000000 5.997678 4.782874 1.288565 1.306479 3.358418 4.242909 2.519572 3.692305 0.000000 8.307757 6.190696 3.022116 4.502471 1.287062 1.284162 3.678661 2.462801 3.243895 0.000000 3.259397 2.486731 4.377501 2.836632 5.601730 5.939170 1.479694 3.699756 3.125639 5.088936 0.000000 2.811503 1.465733 4.983504 3.093874 6.007828 6.816175 2.506235 4.525348 3.704750 5.781892 1.552449 0.000000 5.455259 3.459174 4.546625 4.215411 4.412981 4.184050 1.393988 1.363168 3.635843 3.578167 2.559947 3.451809 0.000000 5.791880 4.125226 2.328477 2.352211 3.091134 3.560305 1.410388 2.293740 1.433532 2.589057 2.590842 3.384977 2.249880 0.000000 6.909312 4.875283 2.947430 3.690121 2.352079 2.347598 2.237840 1.372257 2.574361 1.468250 3.685879 4.474876 2.179602 1.406763 0.000000 1.904334 2.483954 5.835746 3.634348 7.291313 8.164336 3.841939 5.991772 4.606097 7.127677 2.561588 1.528296 4.877397 4.631002 5.856107 0.000000 5.261531 3.409414 6.005490 5.411135 5.801930 5.407593 2.558153 2.523076 5.023282 4.948188 3.113243 3.854169 1.492954 3.696852 3.625798 5.151166 0.000000 3.421311 3.424504 4.025441 2.350755 5.815162 6.145556 2.106504 4.326057 2.851513 5.331085 1.100250 2.189310 3.353338 2.774036 4.042093 2.681921 4.049586 0.000000 2.976200 2.656172 5.321910 3.895924 6.403458 6.447289 2.099452 3.981954 4.117759 5.741019 1.101906 2.188576 2.679216 3.411584 4.285868 2.966573 2.705567 1.790589 0.000000 3.781537 2.055139 4.373355 2.558752 5.307349 6.439022 2.625799 4.457532 3.167082 5.293296 2.173969 1.104072 3.653862 3.056611 4.154512 2.129820 4.363040 2.624217 3.073539 0.000000 2.449729 3.450200 5.444438 3.167324 7.306011 8.189766 4.071333 6.313800 4.307614 7.170414 2.806181 2.201687 5.287153 4.635425 5.977540 1.099236 5.756991 2.475928 3.351758 2.534135 0.000000 2.430066 2.721262 6.498855 4.299532 7.780891 8.865042 4.664362 6.687517 5.307981 7.757040 3.522852 2.184779 5.623847 5.376961 6.550197 1.098858 5.848605 3.730154 3.932352 2.489001 1.817579 0.000000 6.315163 4.319640 6.595760 6.290019 5.956230 5.310420 3.422280 2.599437 5.744150 5.039825 4.176529 4.884629 2.111662 4.340334 3.915746 6.219860 1.099807 5.083662 3.791088 5.301268 6.840659 6.870342 0.000000 4.768513 2.619729 6.438369 5.543341 6.225288 6.173727 2.899085 3.230905 5.350503 5.551101 3.134773 3.427609 2.146585 4.119544 4.218799 4.677731 1.104019 4.196057 2.738356 3.991881 5.450789 5.220889 1.796371 0.000000 4.954314 3.820266 6.366322 5.653275 6.551558 5.970316 2.915521 3.265106 5.366120 5.610804 3.124211 4.095898 2.168324 4.150521 4.253008 5.177858 1.105888 3.911686 2.396590 4.793406 5.711139 5.984817 1.788140 1.791306 0.000000 2.604417 0.995685 6.812420 5.081034 7.353391 7.936519 3.677686 5.205991 5.539285 7.010752 2.842989 2.008019 3.979928 4.876193 5.637064 2.540538 3.606091 3.724355 2.657057 2.859041 3.582760 2.772326 4.525286 2.746472 3.788364 0.000000 0.8070897 0.2315694 0.1948402 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= 188 188 188 188 188 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 39723 LenC2= 6863 LenP2D= 22587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.84D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1325.47250308162 -1325.52155923055 -0.049056148921 -1325.62703567471 -0.105476444165 -1323.14072576958 2.486309905133 -1325.85802659976 -2.717300830185 -1325.75235565842 0.105670941346 -1325.91275825572 -0.160402597298 -1325.97295991890 -0.060201663186 -1325.98008198069 -0.007122061787 -1325.98283550252 -0.002753521831 -1325.98296384838 -0.000128345858 -1325.98299391425 -0.000030065877 -1325.98300804448 -0.000014130230 -1325.98309192654 -0.000083882053 -1325.98309178368 0.000000142861 -1325.98309164703 0.000000136647 -1325.98309226961 -0.000000622576 -1325.98309239425 -0.000000124640 -1325.98309239868 -0.000000004435 -1325.98309239903 -0.000000000352 -1325.98309239935 -0.000000000319 -1325.98309239935 0.000000000002 -1325.98309240 22 1.322264902520e+03 -5.908996358831e+03 1.866572532680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.89085075e+00 8.88618544e-01 -5.99512072e-03 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 17 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.030182065 0.003418167 0.029839015 -0.008566636 0.026976690 -0.017578490 0.093803742 -0.047159096 0.003347279 -0.088734923 -0.047729726 0.002070164 0.033770210 -0.024356973 -0.094591653 0.056696643 0.004845513 0.086333433 0.008051899 0.000613655 0.001056570 -0.003215383 -0.000162820 -0.000551065 -0.003713783 0.087534642 -0.006596357 -0.087781684 0.017078022 0.007618174 -0.004508754 -0.009557740 0.016465596 0.007235988 -0.009757488 -0.002428909 0.014442448 -0.018709384 0.000581817 0.007479089 0.012106629 -0.000872531 -0.014939499 0.001884883 0.002463190 0.023025303 -0.019710438 -0.035154588 -0.009316833 0.017538831 -0.007464548 0.004302460 0.014430634 -0.008676836 0.005155175 -0.002573752 -0.007498159 -0.004143656 -0.006126273 0.010987665 -0.000937960 0.006771393 0.001258149 0.002674768 0.002761989 0.004294019 0.002496327 -0.005450709 0.002696553 0.003220951 -0.001989762 0.003739618 -0.001526185 -0.000112832 0.003591060 -0.004787642 -0.002564053 0.005070836 0.094591653 0.029147013 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1326.02386347689 -1326.02439837739 -0.000534900505 -1326.02436624717 0.000032130221 -1326.02439920535 -0.000032958183 -1326.02439581585 0.000003389499 -1326.02440596654 -0.000010150686 -1326.02445187451 -0.000045907972 -1326.02445072916 0.000001145349 -1326.02445207132 -0.000001342159 -1326.02445215838 -0.000000087062 -1326.02445218228 -0.000000023899 -1326.02445218443 -0.000000002143 -1326.02445218572 -0.000000001291 -1326.02445218579 -0.000000000077 -1326.02445218580 -0.000000000007 -1326.02445219 15 1.321207862580e+03 -5.871826692714e+03 1.848755099323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.728907 -18.826882 -18.824372 -18.822129 -18.821649 -18.801954 -14.245152 -14.232702 -14.127617 -14.049894 -10.040761 -10.027498 -10.027232 -10.008630 -9.995282 -9.993462 -9.938304 -9.207467 -7.032879 -7.020067 -7.019324 -1.137985 -1.131442 -1.011413 -0.979991 -0.976855 -0.975185 -0.886626 -0.810666 -0.807049 -0.755343 -0.728787 -0.718519 -0.683610 -0.628220 -0.598068 -0.583195 -0.559095 -0.527759 -0.508033 -0.505561 -0.501745 -0.479883 -0.476433 -0.469896 -0.460394 -0.457032 -0.452704 -0.436983 -0.422961 -0.411266 -0.406370 -0.392598 -0.389439 -0.370587 -0.326752 -0.313021 -0.300781 -0.294201 -0.292325 -0.289893 -0.286343 -0.277697 -0.275832 -0.269397 -0.266433 -0.260962 -0.248165 -0.168078 -0.140788 -0.071386 -0.065181 -0.030238 0.014416 0.020920 0.035265 0.046900 0.058062 0.063256 0.079694 0.082580 0.093193 0.096999 0.111546 0.115831 0.125015 0.135560 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137.017127 29.116582 29.116866 29.116581 29.116596 29.118293 22.046905 22.046798 22.044903 22.045750 15.954314 15.953062 15.956498 15.959760 15.957032 15.956873 15.954976 21.398486 20.480430 20.496890 20.497988 2.460002 2.514138 1.829618 2.782355 2.821132 2.488080 2.076317 2.271822 2.120677 2.012179 2.098490 1.782711 1.958309 2.037693 1.745787 1.668140 1.979941 2.126668 1.630239 1.886411 2.350916 1.778075 1.848369 1.656350 1.961873 1.862347 2.178360 1.282116 1.480660 1.432304 1.459428 1.275801 1.207907 1.756972 2.111636 1.854300 2.318894 2.424697 2.308339 2.195664 2.417597 2.201440 2.043250 2.423897 2.316470 2.415702 2.397148 2.601624 2.810404 2.414077 2.091119 2.207318 1.724766 2.746190 2.478491 2.229355 1.904823 2.559150 1.584062 1.423587 1.887402 1.776196 1.713018 1.618112 1.309385 2.470446 1.660711 1.816996 1.766158 1.342716 2.254043 2.270508 2.436092 1.416660 2.052246 2.499656 1.340637 2.233648 1.805224 1.987622 1.658605 1.918734 1.909186 1.769692 1.683623 1.923326 2.155267 2.360743 1.952190 1.838341 2.152828 1.973340 2.675449 2.791634 2.560023 2.180853 2.748455 3.314678 2.107907 2.219235 2.400475 2.263823 2.401967 2.293737 2.573802 2.555918 2.140329 2.591921 2.402749 2.394296 2.289104 2.376894 2.508710 2.628233 3.045544 2.626933 2.489453 2.583597 2.533294 2.429736 2.616656 2.685586 2.608011 2.466393 2.782419 2.514915 3.093992 2.882521 2.725013 2.666791 2.900904 2.914239 3.106148 2.556829 3.127604 2.965778 2.853647 2.738180 2.757021 2.651805 2.746002 2.779940 2.930359 2.857753 3.397896 3.710447 3.803409 3.676792 4.319797 4.754437 4.938991 4.992736 5.295254 5.359205 16.530615 16.536465 16.540025 34.768522 57.402994 57.411936 57.411874 57.398230 57.376901 57.386255 57.398007 80.068635 80.066314 80.071640 80.069574 105.851423 105.850083 105.849021 105.839465 105.837753 561.739274 1.321207862580D+03 PT3721.300S 2017-10-13T22:15:52.000+02:00 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 Cl O O O O O N N N N C C C C C 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72891 -18.82688 -18.82437 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 0.74383 1.22403 0.97414 1.01207 1.08270 0.93114 1.79296 1.79691 1.79735 0.22851 0.22808 0.22817 0.79354 0.84524 0.84977 0.80737 0.86142 0.86921 1.13236 0.85946 0.94648 0.91561 1.13454 1.07497 1.22638 0.34353 0.33126 0.46007 1.13280 0.85876 0.99652 0.93609 0.96809 1.26934 1.03664 0.22777 0.38614 0.35495 1.13275 0.85885 0.98735 0.93665 0.96542 1.25644 1.06667 0.23830 0.40290 0.38883 1.13281 0.85874 0.99799 0.93025 1.35181 0.97752 0.94009 0.43878 0.29033 0.24602 1.13281 0.85874 0.99926 0.92801 1.16116 1.05561 1.05280 0.32383 0.33221 0.30230 1.15925 0.83094 0.83352 0.72095 0.98070 0.98046 1.11062 0.10453 0.06481 0.40220 1.15985 0.83019 0.89686 0.77782 0.97549 1.04968 0.87854 0.03738 0.15076 0.27971 1.15960 0.83054 0.89053 0.62691 0.95436 0.98602 0.98809 0.03883 0.17733 0.30117 1.15962 0.83053 0.89244 0.63616 0.98775 0.97423 0.95845 0.16275 0.20241 0.13672 1.17431 0.81417 0.73799 0.65441 0.74908 0.97492 0.92026 0.04255 0.20152 0.11537 1.17446 0.81411 0.74896 0.49963 0.90579 0.77964 0.85898 0.09638 0.06522 0.11666 1.17446 0.81418 0.78609 0.25575 0.88063 0.84530 0.79959 0.03074 -0.04642 0.18503 1.17420 0.81418 0.75930 0.25030 0.85404 0.80538 0.94271 -0.00154 -0.06064 0.20715 1.17426 0.81407 0.76805 0.32373 0.82772 0.88088 0.87887 -0.02567 0.06801 0.19869 1.17447 0.81407 0.73444 0.79852 0.79888 0.88347 0.90364 0.10903 0.15586 0.24688 1.17413 0.81434 0.72390 0.71762 0.93057 0.88577 0.94144 0.20471 0.17725 0.18931 0.50660 0.23087 0.50998 0.24493 0.51012 0.20406 0.50662 0.20053 0.50741 0.18970 0.50329 0.21718 0.50076 0.22732 0.50441 0.25904 0.48008 0.17319 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 Cl O O O O O N N N N C C C C C C C H H H H H H H H H -0.066463 -0.424648 -0.167093 -0.234148 -0.164349 -0.146740 -0.187983 -0.036295 0.046622 0.058927 -0.384587 -0.059840 0.274665 0.254936 0.091402 -0.619247 -0.759046 0.262521 0.245090 0.285822 0.292843 0.302889 0.279530 0.271916 0.236546 0.346727 0.00000 -3.02204592e+00 8.69794669e-01 4.34371124e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.6813 2.2108 1.1041 8.0690 -124.6184 -108.4397 -106.3568 0.3126 1.0630 3.1018 -11.4801 4.6986 6.7815 0.3126 1.0630 3.1018 55.2629 50.5170 -0.1232 1.3218 -0.8893 -21.6784 36.1599 -3.6781 -5.0695 -15.4084 -5419.5071 -1380.1436 -363.4529 -85.8662 34.0929 -58.4211 -3.6347 -60.4403 -9.9996 -1019.0510 -880.6230 -276.7818 -4.7033 -19.0126 -6.2179 0 -1326.0244522 6.982E-9 8.324E-5 -8.5351769,3.4932764,5.0419005,0.2324248,0.790333,2.3061031 C01 [X(C7H9Cl1N4O5)] -3.0220459 0.8697947 0.4343711 @ -0.000111420 0.000058968 0.000092451 0.000015867 0.000035149 -0.000070787 -0.000090502 0.000048298 -0.000004356 -0.000015521 0.000003103 -0.000008523 0.000006900 -0.000032953 -0.000018055 -0.000091291 -0.000054834 -0.000076513 -0.000050627 0.000136814 -0.000128291 0.000039844 -0.000094218 0.000321853 0.000126486 -0.000104851 0.000050271 0.000199082 0.000058706 0.000019816 -0.000026151 0.000048338 -0.000070973 0.000036669 -0.000012432 0.000183487 0.000018912 -0.000081506 -0.000167834 0.000057274 -0.000018342 0.000120732 -0.000176763 0.000153192 -0.000155974 0.000192170 -0.000048766 -0.000114518 -0.000068519 0.000004564 -0.000038143 -0.000009285 -0.000038265 -0.000058310 -0.000001953 0.000005788 0.000046803 0.000000568 -0.000045441 0.000017462 -0.000043402 0.000001253 0.000027493 -0.000010547 0.000008070 0.000011148 0.000008676 0.000006100 -0.000034508 0.000001932 -0.000011925 0.000021674 0.000034001 0.000024556 0.000010348 -0.000042400 -0.000049365 0.000023250 255.55169999999987 AuxInfo=1/0/N:17,16,11,13,12,15,14,1,8,7,10,9,2,5,6,3,4/E:(14,15)(16,17)/CRV:4.3,6.3,7.3,9.2,14.1,15.1,16.1,17.1/rA:26ClOO1O1O1O1NN2NNCCC3C3C3CCHHHHHHHHH/rB:;;;;;;;s3s4;s5s6;s7;s2s11;s7s8;s7s9;s8s10s14;s1s12;s13;s11;s11;s12;s16;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000184525 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H9ClN4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.55169999999987 0 1 AuxInfo=1/0/N:17,16,11,13,12,15,14,1,8,7,10,9,2,5,6,3,4/E:(14,15)(16,17)/CRV:4.3,6.3,7.3,9.2,14.1,15.1,16.1,17.1/rA:26ClOO1O1O1O1NN2NNCCC3C3C3CCHHHHHHHHH/rB:;;;;;;;s3s4;s5s6;s7;s2s11;s7s8;s7s9;s8s10s14;s1s12;s13;s11;s11;s12;s16;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17530.inp" -scrdir="/scratch/" chk=000184525-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 000184525 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 35 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000336 0.000083 0.042057 0.011740 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.732543e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1375.8393024140 196 456 196 68 68 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 26 26 26 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 0 255.55169999999987 AuxInfo=1/0/N:17,16,11,13,12,15,14,1,8,7,10,9,2,5,6,3,4/E:(14,15)(16,17)/CRV:4.3,6.3,7.3,9.2,14.1,15.1,16.1,17.1/rA:26ClOO1O1O1O1NN2NNCCC3C3C3CCHHHHHHHHH/rB:;;;;;;;s3s4;s5s6;s7;s2s11;s7s8;s7s9;s8s10s14;s1s12;s13;s11;s11;s12;s16;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.184812 0.000000 7.245757 6.029962 0.000000 5.151031 4.400551 2.294189 0.000000 8.691907 6.443730 2.961586 4.511124 0.000000 9.191763 7.186781 3.875732 5.536209 2.291025 0.000000 4.691390 3.072354 3.632348 2.878667 4.306515 4.509414 0.000000 6.754569 4.566068 4.264902 4.612334 3.428454 2.942859 2.275176 0.000000 5.997677 4.782874 1.288565 1.306479 3.358418 4.242909 2.519572 3.692305 0.000000 8.307756 6.190696 3.022117 4.502471 1.287062 1.284162 3.678661 2.462801 3.243895 0.000000 3.259397 2.486731 4.377501 2.836632 5.601729 5.939169 1.479694 3.699756 3.125639 5.088936 0.000000 2.811502 1.465733 4.983505 3.093874 6.007828 6.816175 2.506235 4.525349 3.704750 5.781893 1.552449 0.000000 5.455259 3.459174 4.546625 4.215411 4.412981 4.184049 1.393988 1.363168 3.635843 3.578167 2.559947 3.451810 0.000000 5.791880 4.125226 2.328477 2.352210 3.091134 3.560305 1.410388 2.293740 1.433532 2.589058 2.590841 3.384977 2.249880 0.000000 6.909311 4.875283 2.947430 3.690120 2.352080 2.347598 2.237839 1.372256 2.574361 1.468251 3.685879 4.474876 2.179601 1.406763 0.000000 1.904334 2.483954 5.835746 3.634348 7.291313 8.164336 3.841939 5.991772 4.606097 7.127678 2.561588 1.528295 4.877397 4.631001 5.856107 0.000000 5.261530 3.409414 6.005490 5.411135 5.801930 5.407593 2.558153 2.523076 5.023282 4.948188 3.113243 3.854168 1.492954 3.696852 3.625797 5.151166 0.000000 3.421310 3.424504 4.025442 2.350756 5.815162 6.145556 2.106504 4.326057 2.851513 5.331085 1.100250 2.189309 3.353338 2.774036 4.042093 2.681921 4.049586 0.000000 2.976200 2.656172 5.321909 3.895924 6.403458 6.447289 2.099452 3.981954 4.117759 5.741019 1.101906 2.188576 2.679216 3.411583 4.285867 2.966573 2.705567 1.790588 0.000000 3.781538 2.055139 4.373355 2.558752 5.307349 6.439021 2.625799 4.457532 3.167082 5.293296 2.173969 1.104072 3.653862 3.056611 4.154512 2.129820 4.363039 2.624217 3.073539 0.000000 2.449728 3.450200 5.444439 3.167324 7.306011 8.189766 4.071333 6.313800 4.307614 7.170414 2.806181 2.201686 5.287153 4.635425 5.977540 1.099236 5.756991 2.475928 3.351757 2.534135 0.000000 2.430065 2.721262 6.498855 4.299532 7.780891 8.865041 4.664361 6.687516 5.307981 7.757040 3.522852 2.184778 5.623847 5.376960 6.550196 1.098857 5.848604 3.730154 3.932351 2.489001 1.817579 0.000000 6.315163 4.319640 6.595760 6.290019 5.956230 5.310419 3.422280 2.599438 5.744150 5.039826 4.176529 4.884630 2.111662 4.340334 3.915746 6.219860 1.099807 5.083662 3.791088 5.301268 6.840659 6.870342 0.000000 4.768513 2.619729 6.438369 5.543341 6.225289 6.173727 2.899085 3.230906 5.350503 5.551101 3.134773 3.427610 2.146586 4.119544 4.218799 4.677731 1.104018 4.196057 2.738357 3.991881 5.450789 5.220889 1.796371 0.000000 4.954314 3.820266 6.366322 5.653276 6.551558 5.970315 2.915521 3.265106 5.366120 5.610804 3.124211 4.095899 2.168324 4.150521 4.253008 5.177858 1.105888 3.911686 2.396591 4.793406 5.711139 5.984817 1.788140 1.791306 0.000000 2.604417 0.995685 6.812420 5.081034 7.353391 7.936519 3.677687 5.205992 5.539285 7.010753 2.842989 2.008019 3.979929 4.876193 5.637064 2.540538 3.606091 3.724355 2.657058 2.859041 3.582760 2.772325 4.525286 2.746472 3.788364 0.000000 C7H9ClN4O5 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 0 255.55169999999987 AuxInfo=1/0/N:17,16,11,13,12,15,14,1,8,7,10,9,2,5,6,3,4/E:(14,15)(16,17)/CRV:4.3,6.3,7.3,9.2,14.1,15.1,16.1,17.1/rA:26ClOO1O1O1O1NN2NNCCC3C3C3CCHHHHHHHHH/rB:;;;;;;;s3s4;s5s6;s7;s2s11;s7s8;s7s9;s8s10s14;s1s12;s13;s11;s11;s12;s16;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8070897 0.2315694 0.1948402 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= 7750 NPrTT= 39723 LenC2= 6863 LenP2D= 22587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.84D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 188 188 188 188 188 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1325.46160705574 -1325.51523100984 -0.053623954099 -1325.70749875715 -0.192267747307 -1322.61404852780 3.093450229353 -1325.89082810491 -3.276779577116 -1325.86036500264 0.030463102270 -1325.93334903978 -0.072984037132 -1325.92283757256 0.010511467215 -1325.98598014418 -0.063142571621 -1326.02313186265 -0.037151718467 -1326.02344259430 -0.000310731648 -1326.02443133682 -0.000988742521 -1326.02446058111 -0.000029244292 -1326.02446384213 -0.000003261019 -1326.02446631052 -0.000002468389 -1326.02446617651 0.000000134008 -1326.02446622678 -0.000000050269 -1326.02446638699 -0.000000160206 -1326.02446664836 -0.000000261378 -1326.02446665211 -0.000000003742 -1326.02446665254 -0.000000000435 -1326.02446665254 0.000000000000 -1326.02446665258 -0.000000000042 -1326.02446665261 -0.000000000025 -1326.02446665 24 1.321207791228e+03 -5.871826589716e+03 1.848755029421e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200977. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.07D-14 1.23D-09 XBig12= 5.14D+02 1.07D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.07D-14 1.23D-09 XBig12= 8.82D+02 9.51D+00. 78 vectors produced by pass 2 Test12= 1.07D-14 1.23D-09 XBig12= 1.56D+00 1.40D-01. 78 vectors produced by pass 3 Test12= 1.07D-14 1.23D-09 XBig12= 2.04D-03 4.49D-03. 69 vectors produced by pass 4 Test12= 1.07D-14 1.23D-09 XBig12= 4.17D-07 5.72D-05. 17 vectors produced by pass 5 Test12= 1.07D-14 1.23D-09 XBig12= 5.00D-11 1.28D-06. 3 vectors produced by pass 6 Test12= 1.07D-14 1.23D-09 XBig12= 1.60D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 401 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.648 3.217 151.010 -6.464 -7.259 85.979 378.513 -15.784 362.665 0.972 -42.516 188.291 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1541.800S 2017-10-13T22:22:26.000+02:00 -100.72890 -18.82688 -18.82438 -18.82213 -18.82165 -18.80196 -14.24515 -14.23271 -14.12762 -14.04990 -10.04076 -10.02750 -10.02724 -10.00863 -9.99528 -9.99346 -9.93830 -9.20746 -7.03287 -7.02006 -7.01932 -1.13799 -1.13145 -1.01141 -0.97999 -0.97686 -0.97519 -0.88663 -0.81066 -0.80705 -0.75534 -0.72879 -0.71852 -0.68361 -0.62822 -0.59807 -0.58320 -0.55910 -0.52776 -0.50803 -0.50556 -0.50175 -0.47988 -0.47644 -0.46990 -0.46040 -0.45703 -0.45271 -0.43698 -0.42296 -0.41126 -0.40637 -0.39260 -0.38944 -0.37058 -0.32675 -0.31302 -0.30078 -0.29420 -0.29232 -0.28989 -0.28635 -0.27770 -0.27584 -0.26940 -0.26644 -0.26096 -0.24817 -0.16808 -0.14079 -0.07138 -0.06518 -0.03024 0.01441 0.02092 0.03526 0.04690 0.05806 0.06325 0.07969 0.08258 0.09319 0.09700 0.11155 0.11583 0.12501 0.13556 0.14066 0.14674 0.15717 0.16424 0.17581 0.17954 0.20831 0.21381 0.22348 0.22833 0.23948 0.25161 0.25767 0.26749 0.27305 0.27648 0.28995 0.30026 0.31685 0.32278 0.33241 0.33689 0.35367 0.35611 0.36655 0.38827 0.39803 0.41988 0.43725 0.45747 0.47032 0.47618 0.48608 0.49611 0.51014 0.53275 0.54033 0.55716 0.57271 0.58834 0.59380 0.60564 0.60950 0.62612 0.63450 0.64965 0.65995 0.67263 0.67921 0.70708 0.71440 0.73213 0.75703 0.76642 0.77962 0.78294 0.79803 0.81445 0.82936 0.84775 0.85702 0.87063 0.88263 0.91442 0.94195 0.96189 0.96599 0.97918 0.98161 1.03514 1.05658 1.07007 1.08863 1.10036 1.14380 1.16591 1.20537 1.23650 1.27426 1.29843 1.35531 1.41097 1.46713 1.56033 1.57552 1.63848 1.70895 1.74714 5.87164 5.87554 5.89752 8.64445 22.32384 22.38183 22.41182 22.53105 22.57554 22.59577 22.60310 31.30293 31.31101 31.42629 31.50382 41.42809 41.43862 41.46390 41.51748 41.53546 217.51888 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 Cl O O O O O N N N N C C C C C C C H H H H H H H H H -0.066452 -0.424639 -0.167094 -0.234142 -0.164341 -0.146730 -0.187960 -0.036278 0.046653 0.058923 -0.384514 -0.059891 0.274612 0.254879 0.091414 -0.619248 -0.759063 0.262512 0.245070 0.285828 0.292845 0.302888 0.279534 0.271922 0.236545 0.346729 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 O O O O O N N N N C C C C C C C -0.066452 -0.077910 -0.167094 -0.234142 -0.164341 -0.146730 -0.187960 -0.036278 0.046653 0.058923 0.123067 0.225936 0.274612 0.254879 0.091414 -0.023515 0.028937 0.00000 2.99552953e+00 9.34791662e-01 -4.79863702e-01 1.83647969e+02 3.21696901e+00 1.51009645e+02 -6.46355804e+00 -7.25866753e+00 8.59790100e+01 -1.5354 -0.0028 -0.0024 -0.0020 3.6867 7.2179 22.7661 30.3442 36.6263 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3963 30.2732 36.6051 77.3695 84.3061 89.3384 127.3116 140.0035 148.9076 154.1432 176.3905 218.0517 248.7733 269.7197 299.5587 339.0268 366.8319 386.9746 413.7785 438.0825 448.2320 472.5779 532.3341 567.0055 625.5600 637.1241 676.9047 686.9766 698.9542 724.0250 737.0258 765.7619 826.2784 852.5125 881.4976 946.6651 996.0914 1020.3750 1023.4662 1053.2330 1090.0321 1139.4709 1168.5360 1199.7988 1219.1082 1242.2559 1259.0825 1287.1676 1299.0188 1307.4016 1338.9089 1347.3451 1353.5301 1373.6125 1391.3614 1397.4620 1399.7431 1442.2171 1446.0228 1464.7988 1473.7825 1490.5988 1500.1216 2992.5915 3050.2737 3057.7102 3073.8612 3076.1313 3120.9450 3131.6876 3161.8765 3489.6281 9.8509 10.9317 10.3612 7.7127 10.0051 6.7718 3.8506 9.9436 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