Gaussian 09 GINC-KIMIK2075 CBGUSER 000233983 EM64L-G09RevD.01 18-Dec-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 227.0037999999999 0 1 AuxInfo=1/0/N:7,8,13,14,11,12,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,13.1,14.1/rA:28ClClO1O1NNCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s5s7;s4s6s8;s5;s6;s1s11;s2s12;s7;s7;s8;s8;s11;s11;s12;s12;s5;s6;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7314.inp" -scrdir="/scratch/" chk=000233983.chk nprocshared=4 mem=3GB #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 000233983 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 11 11 11 12 12 12 13 13 14 14 13 14 9 10 9 11 23 10 12 24 8 9 15 16 10 17 18 13 19 20 14 21 22 25 26 27 28 1.7933 1.7933 1.2209 1.2209 1.3997 1.4781 1.0167 1.3997 1.4781 1.0167 1.5288 1.5147 1.116 1.1109 1.5147 1.116 1.1109 1.5269 1.1219 1.115 1.5269 1.115 1.1219 1.1061 1.1075 1.1061 1.1075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 9 9 11 10 10 12 8 8 8 9 9 15 7 7 7 10 10 17 3 3 5 4 4 6 5 5 5 13 13 19 6 6 6 14 14 21 1 1 1 11 11 25 2 2 2 12 12 27 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 23 23 12 24 24 9 15 16 15 16 16 10 17 18 17 18 18 5 7 7 6 8 8 13 19 20 19 20 20 14 21 22 21 22 22 11 25 26 25 26 26 12 27 28 27 28 28 120.3337 122.1316 115.993 120.3337 122.1317 115.9929 110.5118 109.6905 110.0292 110.3931 111.4235 104.638 110.5118 109.6902 110.0293 110.3938 111.4227 104.6383 120.6164 124.5019 114.8574 120.6164 124.5021 114.8572 111.6904 109.1831 108.6099 109.4253 110.7307 107.0794 111.69 108.61 109.1835 110.7304 109.4252 107.0797 109.0739 107.732 107.5859 111.7006 112.2222 108.3465 109.0734 107.7323 107.586 111.7005 112.222 108.3469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 23 23 9 9 9 23 23 23 12 12 24 24 10 10 10 24 24 24 9 9 9 15 15 15 16 16 16 8 8 15 15 16 16 7 7 17 17 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 7 3 7 13 19 20 13 19 20 4 8 4 8 14 21 22 14 21 22 10 17 18 10 17 18 10 17 18 3 5 3 5 3 5 4 6 4 6 4 6 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 5.922 -175.7931 171.1911 -10.524 100.5822 -20.5721 -137.0127 -65.557 173.2887 56.8481 5.9215 -175.7932 171.1906 -10.5242 100.5861 -137.0093 -20.5681 -65.5531 56.8514 173.2927 -166.7581 -44.8169 69.7747 -44.8176 77.1236 -168.2849 69.7738 -168.2851 -53.6935 7.2521 -170.9568 -114.2738 67.5173 129.9098 -48.2991 7.2433 -170.966 -114.2829 67.5078 129.9006 -48.3087 64.0684 -176.9557 -55.0489 -174.918 -55.9421 65.9647 -57.1136 61.8623 -176.231 64.0667 -176.9574 -55.0504 -57.115 61.8609 -176.2321 -174.9196 -55.9437 65.9634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 168 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= 7260 NPrTT= 35314 LenC2= 5983 LenP2D= 18882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.29D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00360 0.00411 0.00493 0.00513 0.00572 0.00659 0.00915 0.01091 0.01681 0.01767 0.02185 0.03657 0.04128 0.04134 0.04307 0.04456 0.04723 0.05384 0.05400 0.05477 0.05507 0.05536 0.05750 0.05959 0.09195 0.09237 0.09409 0.09466 0.12758 0.12817 0.12854 0.12982 0.15470 0.15909 0.15975 0.16000 0.16001 0.16066 0.19462 0.21932 0.22005 0.22007 0.22014 0.22167 0.22292 0.23583 0.23789 0.24995 0.25010 0.25483 0.26655 0.27174 0.29716 0.30125 0.30364 0.30887 0.31221 0.31368 0.31837 0.31983 0.32071 0.32139 0.32471 0.32511 0.32715 0.32864 0.32952 0.33021 0.33039 0.34794 0.35650 0.44875 0.45011 0.45671 0.47019 0.89857 0.94964 RFO step: Lambda=-1.39191753D-07. 1 2 3 0.00163033 0.00000147 0.00000000 0.00000093 0.00000027 0.00000027 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 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 A47 A48 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 3.59731 3.59730 2.40185 2.40184 2.62133 2.76922 1.93230 2.62133 2.76922 1.93230 2.90787 2.89419 2.09522 2.09023 2.89419 2.09523 2.09023 2.88674 2.09253 2.09094 2.88675 2.09094 2.09254 2.07851 2.07741 2.07851 2.07741 2.13406 2.09215 2.05500 2.13407 2.09213 2.05499 1.94808 1.87339 1.94299 1.89784 1.93746 1.86021 1.94809 1.87335 1.94299 1.89792 1.93741 1.86021 2.12904 2.14557 2.00829 2.12902 2.14556 2.00825 1.96943 1.85561 1.93084 1.90298 1.91486 1.88741 1.96945 1.93081 1.85561 1.91486 1.90298 1.88740 1.91902 1.83317 1.83591 1.95629 1.96569 1.94493 1.91903 1.83317 1.83590 1.95629 1.96569 1.94493 0.04622 -3.07041 3.11863 0.00200 2.05013 -0.03507 -2.08032 -1.02369 -3.10888 1.12905 0.04488 -3.06904 3.11704 0.00313 2.04978 -2.08067 -0.03544 -1.02380 1.12894 -3.10902 -2.72490 -0.64686 1.38266 -0.64694 1.43110 -2.82257 1.38261 -2.82254 -0.79302 0.46007 -2.70674 -1.60331 1.51306 2.63884 -0.52798 0.46142 -2.70815 -1.60198 1.51164 2.64016 -0.52941 1.10325 3.13534 -0.93800 -3.12233 -1.09024 1.11960 -1.05832 0.97377 -3.09957 1.10327 3.13536 -0.93798 -1.05828 0.97381 -3.09953 -3.12229 -1.09020 1.11965 0.00003 0.00003 -0.00009 -0.00009 0.00003 0.00002 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00003 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00003 0.00002 -0.00002 -0.00003 0.00002 -0.00003 0.00002 -0.00003 0.00003 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 0.00003 0.00004 0.00005 0.00005 -0.00005 -0.00001 0.00000 -0.00005 -0.00001 0.00000 0.00007 0.00006 -0.00001 -0.00002 0.00005 -0.00002 -0.00001 -0.00003 0.00003 -0.00002 -0.00004 -0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00004 0.00006 -0.00002 -0.00004 0.00006 -0.00006 -0.00007 0.00008 -0.00009 0.00005 0.00009 -0.00004 -0.00006 0.00007 -0.00015 0.00008 0.00009 -0.00005 -0.00011 0.00013 -0.00002 -0.00009 0.00013 0.00000 0.00005 0.00004 -0.00009 -0.00005 0.00005 -0.00002 0.00006 0.00005 -0.00005 -0.00009 0.00006 0.00003 -0.00002 0.00000 -0.00002 -0.00006 0.00008 0.00002 -0.00001 0.00000 -0.00002 -0.00006 0.00008 -0.00035 0.00091 -0.00056 0.00071 0.00006 0.00014 0.00003 0.00027 0.00034 0.00023 0.00081 -0.00020 0.00076 -0.00026 0.00016 0.00012 0.00025 0.00022 0.00018 0.00031 0.00087 0.00062 0.00074 0.00068 0.00043 0.00055 0.00079 0.00054 0.00066 0.00160 0.00032 0.00178 0.00050 0.00170 0.00042 0.00044 0.00147 0.00063 0.00166 0.00057 0.00160 0.00011 0.00009 0.00013 0.00011 0.00009 0.00013 0.00009 0.00007 0.00011 0.00008 0.00006 0.00010 0.00006 0.00004 0.00008 0.00007 0.00006 0.00009 0.00012 0.00011 -0.00010 -0.00010 0.00008 0.00004 0.00000 0.00008 0.00004 0.00000 -0.00009 -0.00014 0.00005 0.00003 -0.00014 0.00004 0.00004 -0.00003 -0.00004 0.00005 -0.00002 0.00005 -0.00004 0.00000 0.00002 0.00000 0.00002 0.00005 0.00014 -0.00015 0.00005 0.00014 -0.00014 0.00012 0.00002 -0.00009 0.00019 -0.00006 -0.00019 0.00012 0.00003 -0.00009 0.00017 -0.00004 -0.00018 0.00003 0.00014 -0.00019 0.00005 0.00015 -0.00018 -0.00003 -0.00008 -0.00004 0.00025 0.00004 -0.00016 -0.00003 -0.00003 -0.00009 0.00005 0.00025 -0.00015 -0.00009 -0.00002 -0.00006 0.00009 0.00015 -0.00009 -0.00009 -0.00003 -0.00006 0.00009 0.00015 -0.00009 -0.00069 -0.00030 -0.00001 0.00038 0.00128 0.00103 0.00129 0.00061 0.00036 0.00061 -0.00023 -0.00077 0.00051 -0.00003 0.00128 0.00130 0.00105 0.00055 0.00057 0.00032 -0.00068 -0.00039 -0.00064 -0.00036 -0.00007 -0.00032 -0.00062 -0.00033 -0.00058 -0.00058 -0.00098 -0.00080 -0.00120 -0.00066 -0.00105 -0.00107 -0.00052 -0.00128 -0.00073 -0.00113 -0.00058 -0.00028 -0.00030 -0.00023 -0.00022 -0.00025 -0.00018 -0.00024 -0.00026 -0.00019 -0.00023 -0.00027 -0.00019 -0.00020 -0.00024 -0.00017 -0.00019 -0.00023 -0.00016 0.00015 0.00015 -0.00005 -0.00005 0.00003 0.00003 0.00000 0.00003 0.00003 0.00000 -0.00002 -0.00008 0.00003 0.00002 -0.00009 0.00002 0.00002 -0.00006 0.00000 0.00003 -0.00007 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00009 -0.00009 0.00002 0.00010 -0.00008 0.00005 -0.00005 -0.00001 0.00011 -0.00001 -0.00010 0.00008 -0.00003 -0.00002 0.00002 0.00004 -0.00009 -0.00001 0.00004 -0.00006 0.00003 0.00006 -0.00005 -0.00003 -0.00003 0.00000 0.00017 0.00000 -0.00011 -0.00005 0.00002 -0.00003 0.00000 0.00015 -0.00009 -0.00006 -0.00004 -0.00006 0.00008 0.00009 -0.00002 -0.00007 -0.00004 -0.00006 0.00007 0.00009 -0.00002 -0.00105 0.00061 -0.00057 0.00109 0.00135 0.00118 0.00132 0.00087 0.00070 0.00084 0.00059 -0.00097 0.00127 -0.00029 0.00144 0.00142 0.00131 0.00077 0.00075 0.00063 0.00019 0.00024 0.00010 0.00032 0.00036 0.00022 0.00017 0.00021 0.00007 0.00102 -0.00066 0.00098 -0.00070 0.00104 -0.00063 -0.00062 0.00095 -0.00064 0.00093 -0.00056 0.00101 -0.00017 -0.00021 -0.00010 -0.00011 -0.00016 -0.00005 -0.00015 -0.00019 -0.00008 -0.00015 -0.00020 -0.00009 -0.00015 -0.00020 -0.00009 -0.00012 -0.00017 -0.00006 3.59746 3.59745 2.40180 2.40179 2.62136 2.76925 1.93230 2.62137 2.76925 1.93230 2.90785 2.89411 2.09526 2.09025 2.89411 2.09525 2.09025 2.88668 2.09253 2.09097 2.88669 2.09097 2.09253 2.07850 2.07741 2.07850 2.07741 2.13408 2.09224 2.05491 2.13409 2.09222 2.05491 1.94813 1.87334 1.94299 1.89795 1.93745 1.86011 1.94817 1.87332 1.94297 1.89793 1.93745 1.86012 2.12903 2.14560 2.00823 2.12904 2.14562 2.00821 1.96939 1.85558 1.93084 1.90315 1.91486 1.88730 1.96940 1.93083 1.85558 1.91486 1.90313 1.88730 1.91896 1.83313 1.83584 1.95637 1.96578 1.94492 1.91896 1.83313 1.83584 1.95636 1.96578 1.94491 0.04517 -3.06980 3.11806 0.00309 2.05147 -0.03389 -2.07900 -1.02282 -3.10818 1.12989 0.04546 -3.07001 3.11831 0.00284 2.05122 -2.07925 -0.03414 -1.02303 1.12969 -3.10838 -2.72471 -0.64662 1.38275 -0.64662 1.43147 -2.82234 1.38278 -2.82233 -0.79295 0.46109 -2.70740 -1.60233 1.51236 2.63988 -0.52861 0.46079 -2.70720 -1.60262 1.51258 2.63960 -0.52839 1.10309 3.13513 -0.93810 -3.12244 -1.09040 1.11955 -1.05846 0.97358 -3.09965 1.10311 3.13516 -0.93807 -1.05843 0.97361 -3.09962 -3.12241 -1.09037 1.11958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000018 0.007804 0.001630 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.762530e-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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 11 11 11 12 12 12 13 13 14 14 13 14 9 10 9 11 23 10 12 24 8 9 15 16 10 17 18 13 19 20 14 21 22 25 26 27 28 1.9036 1.9036 1.271 1.271 1.3871 1.4654 1.0225 1.3871 1.4654 1.0225 1.5388 1.5315 1.1087 1.1061 1.5315 1.1087 1.1061 1.5276 1.1073 1.1065 1.5276 1.1065 1.1073 1.0999 1.0993 1.0999 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A47 A48 9 9 11 10 10 12 8 8 8 9 9 15 7 7 7 10 10 17 3 3 5 4 4 6 5 5 5 13 13 19 6 6 6 14 14 21 1 1 1 11 11 25 2 2 2 12 12 27 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 23 23 12 24 24 9 15 16 15 16 16 10 17 18 17 18 18 5 7 7 6 8 8 13 19 20 19 20 20 14 21 22 21 22 22 11 25 26 25 26 26 12 27 28 27 28 28 122.2724 119.8714 117.7426 122.2732 119.87 117.7424 111.6166 107.3375 111.3253 108.7383 111.0081 106.5824 111.6176 107.3351 111.3252 108.7427 111.0056 106.5822 121.9852 122.932 115.0665 121.9836 122.9318 115.0645 112.8397 106.3184 110.6288 109.0327 109.7137 108.1405 112.8413 110.6273 106.3189 109.7136 109.0327 108.1399 109.952 105.0331 105.1897 112.0872 112.6259 111.4363 109.9523 105.033 105.1894 112.0874 112.626 111.4362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 23 23 9 9 9 23 23 23 12 12 24 24 10 10 10 24 24 24 9 9 9 15 15 15 16 16 16 8 8 15 15 16 16 7 7 17 17 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 7 3 7 13 19 20 13 19 20 4 8 4 8 14 21 22 14 21 22 10 17 18 10 17 18 10 17 18 3 5 3 5 3 5 4 6 4 6 4 6 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 2.6483 -175.9216 178.6845 0.1146 117.4635 -2.0094 -119.1938 -58.653 -178.1259 64.6897 2.5712 -175.843 178.5935 0.1794 117.4436 -119.2138 -2.0306 -58.6593 64.6833 -178.1335 -156.1253 -37.0624 79.2203 -37.0667 81.9962 -161.7211 79.2177 -161.7194 -45.4367 26.3603 -155.0849 -91.863 86.6918 151.1943 -30.2509 26.4372 -155.1655 -91.7865 86.6109 151.27 -30.3327 63.2118 179.6419 -53.7434 -178.8965 -62.4664 64.1483 -60.637 55.7931 -177.5922 63.2127 179.643 -53.7423 -60.6352 55.7951 -177.5902 -178.8941 -62.4637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 227.0037999999999 AuxInfo=1/0/N:7,8,13,14,11,12,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,13.1,14.1/rA:28ClClO1O1NNCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s5s7;s4s6s8;s5;s6;s1s11;s2s12;s7;s7;s8;s8;s11;s11;s12;s12;s5;s6;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.227604 0.000000 4.944827 7.315065 0.000000 7.315199 4.944835 4.920659 0.000000 3.129542 8.805518 2.278284 5.134574 0.000000 8.805596 3.129488 5.134549 2.278285 6.178053 0.000000 5.143548 6.543710 2.424879 2.778933 2.456790 3.770664 0.000000 6.543779 5.143510 2.778938 2.424883 3.770650 2.456790 1.528763 0.000000 4.311143 7.473859 1.220950 4.249512 1.399699 4.951768 1.514679 2.500827 0.000000 7.473957 4.311123 4.249504 1.220950 4.951774 1.399699 2.500829 1.514682 3.827879 0.000000 2.708632 9.901628 2.779685 6.552162 1.478054 7.447483 3.841588 4.995786 2.496691 6.289887 0.000000 9.901718 2.708610 6.552128 2.779683 7.447487 1.478052 4.995792 3.841587 6.289877 2.496689 8.771212 0.000000 1.793259 10.448019 3.653356 7.125363 2.486805 8.200235 4.639750 5.817948 3.414731 6.993335 1.526879 9.443269 0.000000 10.448092 1.793254 7.125286 3.653397 8.200222 2.486786 5.817924 4.639754 6.993293 3.414747 9.443251 1.526867 9.934356 0.000000 4.883813 6.620287 3.115545 2.491244 2.810829 4.008102 1.115953 2.175345 2.172007 2.633172 4.179677 5.022841 4.643227 5.686179 0.000000 5.363083 7.076731 3.199937 2.915735 2.688696 4.071240 1.110862 2.175874 2.181155 2.833999 4.134121 5.196289 5.090919 6.236701 1.762363 0.000000 6.620405 4.883714 2.491195 3.115605 4.008113 2.810767 2.175341 1.115953 2.633160 2.172018 5.022854 4.179634 5.686240 4.643201 2.630178 3.092415 0.000000 7.076749 5.363121 2.915809 3.199891 4.071182 2.688744 2.175876 1.110863 2.834006 2.181147 5.196248 4.134151 6.236698 5.090972 3.092419 2.476158 1.762366 0.000000 3.707366 9.673039 2.360711 6.835322 2.129126 7.392373 4.086327 4.955185 2.589636 6.377062 1.121939 8.789846 2.174754 9.418149 4.599858 4.502062 4.825035 5.012754 0.000000 2.885931 10.763822 3.669300 7.217022 2.116572 8.164317 4.518772 5.731871 3.301440 6.999550 1.115050 9.481996 2.186325 10.267548 4.915557 4.563476 5.899304 5.809956 1.799144 0.000000 10.763912 2.885914 7.217005 3.669272 8.164323 2.116570 5.731892 4.518761 6.999551 3.301423 9.481996 1.115048 10.267566 2.186309 5.899309 5.810027 4.915491 4.563496 9.449615 10.131812 0.000000 9.673149 3.707350 6.835299 2.360695 7.392394 2.129130 4.955197 4.086325 6.377062 2.589629 8.789865 1.121940 9.418186 2.174745 4.825043 5.012783 4.599836 4.502068 8.949353 9.449635 1.799148 0.000000 2.828268 9.137215 3.193474 5.017455 1.016664 6.390022 2.635345 4.124599 2.122845 5.071783 2.129645 7.541553 2.822210 8.343248 2.721822 2.603405 4.527108 4.523816 3.022553 2.468102 8.280771 7.334019 0.000000 9.137262 2.828171 5.017420 3.193475 6.390008 1.016663 4.124611 2.635347 5.071768 2.122847 7.541530 2.129640 8.343232 2.822161 4.527074 4.523900 2.721712 2.603509 7.333980 8.280751 2.468118 3.022557 6.748578 0.000000 2.376411 11.309696 4.371120 8.190842 3.452843 9.160077 5.659954 6.762055 4.339453 7.999830 2.191720 10.437261 1.106061 10.893755 5.720274 6.113357 6.552470 7.108406 2.507814 2.562092 11.246994 10.460552 3.844151 9.233180 0.000000 2.375393 9.757339 3.393856 6.710619 2.744851 7.729670 4.412931 5.448240 3.275794 6.562976 2.199331 8.932206 1.107518 9.276351 4.283508 5.071446 5.156347 5.998254 2.581504 3.122519 9.813928 8.949298 3.147409 7.858675 1.794749 0.000000 11.309795 2.376411 8.190774 4.371169 9.160081 3.452828 6.762044 5.659964 7.999801 4.339473 10.437259 2.191708 10.893775 1.106061 6.552430 7.108418 5.720259 6.113403 10.460528 11.246994 2.562065 2.507811 9.233218 3.844105 11.872685 10.229003 0.000000 9.757411 2.375391 6.710534 3.393925 7.729660 2.744839 5.448203 4.412953 6.562928 3.275829 8.932194 2.199319 9.276356 1.107517 5.156262 5.998228 4.283526 5.071517 8.949272 9.813916 3.122505 2.581482 7.858697 3.147359 10.228990 8.549084 1.794754 0.000000 1.3375107 0.1282552 0.1247814 -14.02355 -10.00324 -10.00323 -9.95894 -9.95894 -9.94946 -9.94946 -9.91039 -9.91029 -9.17892 -9.17892 -7.00421 -7.00421 -6.99104 -6.99104 -6.99056 -6.99055 -0.97723 -0.97602 -0.85024 -0.85008 -0.79566 -0.79549 -0.72924 -0.68372 -0.66961 -0.61905 -0.57819 -0.55792 -0.53533 -0.52822 -0.47413 -0.46465 -0.44501 -0.44108 -0.41808 -0.41347 -0.41203 -0.41143 -0.39611 -0.38043 -0.37932 -0.36481 -0.35943 -0.34228 -0.33887 -0.33430 -0.33243 -0.32210 -0.30358 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22.67248 31.48143 31.49850 41.54595 41.55078 217.53243 217.53250 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69837 -100.69837 -18.73865 -18.73865 -14.02356 -14.02355 -10.00324 -10.00323 -9.95894 -9.95894 -9.94946 -9.94946 -9.91039 -9.91029 -9.17892 -9.17892 -7.00421 -7.00421 -6.99104 -6.99104 -6.99056 -6.99055 -0.97723 -0.97602 -0.85024 -0.85008 -0.79566 -0.79549 -0.72924 -0.68372 -0.66961 -0.61905 -0.57819 -0.55792 -0.53533 -0.52822 -0.47413 -0.46465 -0.44501 -0.44108 -0.41808 -0.41347 -0.41203 -0.41143 -0.39611 -0.38043 -0.37932 -0.36481 -0.35943 -0.34228 -0.33887 -0.33430 -0.33243 -0.32210 -0.30358 -0.26720 -0.26698 -0.26159 -0.26154 -0.22458 -0.22189 -0.21724 -0.20817 -0.02353 -0.01558 -0.00163 -0.00143 0.05363 0.07036 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-0.00096 -0.00555 0.00933 0.10447 -0.10556 -0.06341 -0.09470 -0.29632 0.50639 0.56385 -0.61822 -0.44069 -0.31407 0.05581 -0.47912 0.21969 -0.35224 0.35802 0.58378 0.21672 -0.29719 -0.80083 1.12798 0.72634 -0.29849 0.00882 -0.23867 -0.56365 -0.61875 -0.04641 0.96979 -0.60597 -0.16784 0.54091 -0.34448 0.16858 0.16870 -0.38251 0.05001 -0.17874 0.28339 -0.25638 -0.04456 -0.09656 -0.55590 -0.24053 0.73182 0.07585 0.04469 0.03150 -0.49966 0.13746 -0.13790 -0.01270 0.10932 -0.09881 0.10679 0.20299 0.09624 -0.09906 0.40127 0.62776 -0.43352 -0.28246 0.00570 0.10049 -0.33273 -0.31245 0.00746 0.13307 0.26524 0.99466 -0.07057 0.66066 -0.42324 -0.91170 0.56005 -0.36498 -0.23627 -0.33083 0.03503 0.30406 -0.58057 -0.99237 1.05472 1.51630 0.44986 -0.68270 -0.48518 -0.68648 -1.04377 0.20751 0.14959 0.45528 -0.63743 -0.38908 0.30063 -0.11905 0.17028 -0.09555 -0.11493 -0.11512 0.07872 0.07830 0.01618 0.01359 -0.00099 0.00180 -0.02902 0.01227 -0.10011 -0.10196 0.07974 0.08506 -0.03343 -0.02898 -0.01402 0.00801 0.01438 -0.01199 -0.00166 0.00180 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74381 1.22407 0.97353 1.01254 1.07923 0.92326 1.80200 1.80283 1.78389 0.22764 0.22755 0.22864 0.91115 0.92170 0.68603 0.95237 0.97814 0.54573 0.74381 1.22407 0.97353 1.01254 1.07923 0.92326 1.80200 1.80283 1.78389 0.22764 0.22755 0.22864 0.91115 0.92169 0.68603 0.95238 0.97810 0.54576 1.13242 0.85929 0.96852 0.83766 1.31794 1.03473 1.06635 0.45054 0.37067 0.20436 1.13242 0.85929 0.96852 0.83766 1.31794 1.03477 1.06632 0.45054 0.37052 0.20450 1.15918 0.83115 0.82366 0.71917 0.94233 1.18289 0.98028 0.07932 0.49637 0.15968 1.15918 0.83115 0.82366 0.71917 0.94233 1.18276 0.98041 0.07930 0.49616 0.15989 1.17421 0.81420 0.72172 0.65815 0.85651 0.93595 0.90371 0.08871 0.24582 0.14400 1.17421 0.81420 0.72172 0.65815 0.85651 0.93591 0.90374 0.08871 0.24577 0.14405 1.17453 0.81409 0.79124 0.23148 0.89251 0.73228 0.87150 0.03663 0.15031 0.04879 1.17453 0.81409 0.79124 0.23148 0.89251 0.73239 0.87139 0.03663 0.15021 0.04889 1.17431 0.81432 0.72963 0.61804 0.81274 0.88717 0.93276 0.07513 0.09303 0.22410 1.17431 0.81432 0.72963 0.61803 0.81276 0.88719 0.93273 0.07515 0.09321 0.22389 1.17438 0.81414 0.73470 0.75145 0.95907 0.93280 0.73669 0.26805 0.15465 0.06464 1.17438 0.81414 0.73470 0.75144 0.95909 0.93286 0.73662 0.26808 0.15464 0.06463 0.50008 0.23173 0.50627 0.24619 0.50008 0.23173 0.50627 0.24619 0.49756 0.24363 0.50790 0.24730 0.50790 0.24729 0.49756 0.24363 0.49471 0.19627 0.49471 0.19628 0.50832 0.22456 0.50647 0.21026 0.50832 0.22456 0.50647 0.21026 0.0001 -1.0220 -0.0010 1.0220 -88.8052 -95.6644 -107.9975 0.0104 -8.4138 0.0121 8.6838 1.8246 -10.5085 0.0104 -8.4138 0.0121 0.0317 -21.8760 0.0049 0.0577 -31.2375 -0.0126 -0.0488 -13.9245 0.0154 -26.6904 -9050.7846 -444.9067 -782.6881 0.7567 -1076.6591 0.1581 0.1261 -418.4170 0.1372 -1586.7569 -1729.7281 -204.8437 0.0879 -177.6152 -0.0678 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 0 227.0037999999999 AuxInfo=1/0/N:7,8,13,14,11,12,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,13.1,14.1/rA:28ClClO1O1NNCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s5s7;s4s6s8;s5;s6;s1s11;s2s12;s7;s7;s8;s8;s11;s11;s12;s12;s5;s6;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.086030 0.000000 5.295907 7.661823 0.000000 7.664284 5.295371 4.746683 0.000000 3.223016 9.030774 2.325386 5.240874 0.000000 9.031773 3.223064 5.240203 2.325368 6.149911 0.000000 5.306572 6.789982 2.465272 2.869202 2.463725 3.755393 0.000000 6.790264 5.306019 2.868867 2.465269 3.755115 2.463700 1.538778 0.000000 4.524102 7.770885 1.271003 4.240931 1.387147 4.990665 1.531540 2.539655 0.000000 7.771937 4.524035 4.240871 1.271001 4.990663 1.387149 2.539670 1.531541 3.856971 0.000000 2.818135 10.193381 2.847900 6.595240 1.465408 7.459145 3.851312 5.009516 2.498467 6.327172 0.000000 10.195155 2.818141 6.594410 2.847858 7.459427 1.465408 5.009921 3.851256 6.327144 2.498478 8.801823 0.000000 1.903615 11.322750 3.942085 7.247545 2.493750 8.468083 4.755014 6.069051 3.565815 7.220945 1.527598 9.717908 0.000000 11.323453 1.903611 7.245478 3.941353 8.467271 2.493777 6.068622 4.754392 7.219818 3.565707 9.716672 1.527603 10.654880 0.000000 5.336724 7.051927 2.993816 2.396365 2.942218 3.952326 1.108743 2.148021 2.160078 2.581487 4.271506 4.994205 4.857969 6.046449 0.000000 5.127213 7.149048 3.315736 3.266079 2.594724 4.047153 1.106104 2.197555 2.187169 2.969233 4.050605 5.241802 4.947863 6.475080 1.775608 0.000000 7.052422 5.334887 2.396057 2.993375 3.952116 2.941619 2.147992 1.108747 2.581399 2.160137 4.993926 4.270594 6.047084 4.856223 2.601229 3.067904 0.000000 7.148331 5.127372 3.265328 3.315917 4.046421 2.595002 2.197551 1.106101 2.969236 2.187136 5.240645 4.050968 6.474610 4.947893 3.067924 2.474736 1.775606 0.000000 3.806032 9.925778 2.332599 6.685878 2.070132 7.401636 4.036743 4.944939 2.519911 6.328322 1.107321 8.769091 2.159389 9.531782 4.483382 4.478188 4.691691 5.185451 0.000000 2.993917 10.659780 3.588289 7.326810 2.124669 7.989438 4.486670 5.576766 3.220466 6.951320 1.106476 9.370863 2.167523 10.325453 5.062925 4.487889 5.645913 5.606939 1.792593 0.000000 10.662404 2.993908 7.326535 3.588814 7.990577 2.124649 5.577934 4.487037 6.952113 3.220574 9.371624 1.106476 10.327427 2.167527 5.646949 5.609017 5.062365 4.488622 9.419501 9.850946 0.000000 9.928111 3.806036 6.685430 2.332570 7.402127 2.070138 4.945307 4.036723 6.328335 2.519944 8.769532 1.107322 9.533569 2.159395 4.691981 5.186428 4.482717 4.478469 8.796613 9.419248 1.792589 0.000000 2.876159 9.284201 3.234636 5.218221 1.022529 6.260438 2.594055 4.032835 2.093471 5.087212 2.141966 7.494809 2.810386 8.638766 2.966424 2.330442 4.466666 4.304716 2.990767 2.554334 7.928021 7.370622 0.000000 9.284526 2.876263 5.217209 3.234601 6.260147 1.022528 4.033073 2.593993 5.087158 2.093459 7.494026 2.141962 8.638960 2.810457 4.466819 4.305438 2.965713 2.330763 7.369679 7.926295 2.554270 2.990771 6.448430 0.000000 2.433040 12.206156 4.652683 8.287211 3.451870 9.441206 5.768243 7.010657 4.476430 8.220537 2.192465 10.718658 1.099899 11.603674 5.909012 5.984614 6.901639 7.367107 2.539418 2.507308 11.344634 10.563473 3.826957 9.560060 0.000000 2.434928 11.092740 3.848678 6.801641 2.753112 8.226933 4.601032 5.905591 3.531344 6.920314 2.198672 9.395775 1.099316 10.281274 4.472798 4.950045 5.812520 6.484136 2.557868 3.102658 10.079419 9.118432 3.093119 8.498563 1.817161 0.000000 12.207364 2.433036 8.285235 4.652046 9.440650 3.451892 7.010392 5.767713 8.219537 4.476344 10.717691 2.192473 11.604008 1.099899 6.901142 7.367835 5.907313 5.984739 10.561852 11.342973 2.507329 2.539410 9.560205 3.827018 12.571838 11.191505 0.000000 11.092522 2.434920 6.798868 3.847397 8.225207 2.753139 5.904368 4.599955 6.918280 3.531135 9.393680 2.198678 10.280403 1.099316 5.811071 6.483734 4.470616 4.949686 9.115813 10.076624 3.102661 2.557892 8.497415 3.093212 11.190337 9.839179 1.817160 0.000000 1.6430314 0.1175120 0.1125011 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= 168 168 168 168 168 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 35314 LenC2= 5883 LenP2D= 18548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.48D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1492.16237757068 -1492.06090213595 0.101475434738 -1492.35689557980 -0.295993443849 -1492.34830743752 0.008588142277 -1492.44368390187 -0.095376464356 -1492.45466756546 -0.010983663587 -1492.45503229737 -0.000364731906 -1492.45507010210 -0.000037804737 -1492.45507555834 -0.000005456233 -1492.45507573214 -0.000000173805 -1492.45507577944 -0.000000047296 -1492.45507585174 -0.000000072298 -1492.45507586195 -0.000000010215 -1492.45507586285 -0.000000000899 -1492.45507586286 -0.000000000007 -1492.45507586288 -0.000000000019 -1492.45507586 16 1.487694839660e+03 -5.600604043379e+03 1.582132372415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.73430961e-05 -4.02066176e-01 -4.12985175e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010257800 0.004252515 -0.036881638 0.010256908 0.004177274 0.036894318 0.005945292 0.015050606 0.067377973 -0.005947267 0.015188881 -0.067346241 -0.005497388 0.002747086 0.011129477 0.005495764 0.002771910 -0.011125099 0.003946039 0.001497920 -0.010074717 -0.003944257 0.001476401 0.010076724 -0.015977012 -0.016630235 -0.061691241 0.015978502 -0.016753477 0.061658257 0.003031986 -0.009724059 0.007663241 -0.003034048 -0.009714864 -0.007685984 0.003362168 0.005376905 0.033822348 -0.003358683 0.005453960 -0.033813531 0.000044295 -0.003020642 0.004434439 -0.001820023 0.002132237 0.002479954 -0.000044441 -0.003010700 -0.004442229 0.001819062 0.002137843 -0.002474730 0.002702736 0.001392078 -0.011464806 0.001380537 0.005802274 0.000755074 -0.001382073 0.005801336 -0.000742711 -0.002703721 0.001366319 0.011468895 0.003660932 -0.001867548 -0.004810220 -0.003659235 -0.001878134 0.004806451 0.001682315 -0.002000916 -0.001453833 -0.000924237 -0.005011246 -0.000144910 -0.001681841 -0.002003105 0.001450017 0.000925489 -0.005010616 0.000134724 0.067377973 0.017282923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1492.47319814979 -1492.47327755381 -0.000079404021 -1492.47327709334 0.000000460464 -1492.47334774174 -0.000070648398 -1492.47334621728 0.000001524460 -1492.47334811058 -0.000001893301 -1492.47334810130 0.000000009279 -1492.47334811685 -0.000000015543 -1492.47334811727 -0.000000000421 -1492.47334811732 -0.000000000049 -1492.47334811734 -0.000000000028 -1492.47334812 11 1.487145822325e+03 -5.553458109838e+03 1.558840830435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.697191 -100.697183 -18.738519 -18.738514 -14.035487 -14.035478 -10.007721 -10.007705 -9.969824 -9.969817 -9.954803 -9.954796 -9.913934 -9.913844 -9.175861 -9.175853 -7.001367 -7.001359 -6.988324 -6.988316 -6.987797 -6.987789 -0.952346 -0.950820 -0.855565 -0.855458 -0.776843 -0.776461 -0.728521 -0.693507 -0.679758 -0.623733 -0.586228 -0.564643 -0.543911 -0.536375 -0.475474 -0.472763 -0.449055 -0.442315 -0.421495 -0.417845 -0.410701 -0.405784 -0.391431 -0.383528 -0.377008 -0.363125 -0.353499 -0.349244 -0.337716 -0.335000 -0.334576 -0.313030 -0.300769 -0.267876 -0.267863 -0.263024 -0.262994 -0.226680 -0.226509 -0.213457 -0.208875 -0.041089 -0.041067 -0.033177 -0.021838 0.049931 0.061062 0.090219 0.091259 0.092895 0.094119 0.108535 0.115490 0.121027 0.131610 0.145673 0.149952 0.156760 0.157928 0.163489 0.166428 0.175502 0.182340 0.185504 0.186162 0.216848 0.221448 0.231876 0.242881 0.248273 0.253719 0.263163 0.268029 0.277279 0.281792 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20.497755 20.497755 2.425864 2.451574 2.084657 2.085097 2.412198 2.433717 1.596571 2.020991 2.008926 1.722121 1.706705 1.630852 1.612186 1.545510 1.198879 1.224007 1.281796 1.157012 1.358187 1.463568 1.308788 1.316095 1.442553 1.411897 1.580421 1.430715 2.009967 1.530255 1.739099 1.787432 1.881883 1.575944 1.403722 2.320102 2.322138 2.311806 2.311164 1.992769 1.999093 2.314432 2.393101 2.415071 2.414912 2.079466 2.182981 1.281045 1.393971 1.310204 1.238719 1.156962 1.263657 1.274585 1.517590 1.387723 1.341084 1.439226 1.263755 1.207435 1.331828 1.336401 1.166495 1.392638 1.516257 1.317286 1.122604 1.471031 2.073447 1.221028 1.248622 1.296916 1.512706 1.314661 1.293747 1.625864 1.483867 1.573748 1.594907 1.753975 2.212489 1.933783 1.984200 2.824213 2.548360 2.303493 1.979587 2.753992 1.462600 1.750304 2.574499 1.662376 2.327440 2.858784 2.736730 3.171533 2.915285 2.237672 2.862540 2.735972 2.472515 2.397485 2.288569 2.363142 3.103349 3.139994 3.133845 3.087400 2.544549 2.690502 2.731919 3.019197 2.928202 2.832990 2.887090 2.829048 2.863358 2.910294 2.777702 3.052928 3.042881 3.013299 3.104157 3.007427 2.746429 2.679077 2.852109 2.859942 2.669345 2.695450 2.704170 2.674153 2.686227 2.739264 2.785594 2.628465 2.781151 3.341804 3.804096 3.064753 5.129392 5.160163 16.521892 16.521748 16.539823 16.541045 16.547520 16.546278 34.750877 34.750996 57.408923 57.404479 57.407141 57.407463 57.380840 57.380822 57.401484 57.377424 80.073618 80.074255 105.846198 105.845168 561.687147 561.687271 1.487145822325D+03 PT1899.700S 2017-12-18T23:00:53.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O N N C C C C C C C C H H H H H H H H H H H H H H -0.024112 -0.024108 -0.242470 -0.242471 -0.374023 -0.374018 -0.542976 -0.542979 0.256641 0.256639 -0.361234 -0.361239 -0.590571 -0.590575 0.268189 0.247543 0.268192 0.247543 0.258808 0.244803 0.244804 0.258809 0.309017 0.309016 0.267115 0.283271 0.267116 0.283270 0.00000 -14.03548 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69719 -100.69718 -18.73852 -18.73851 -14.03549 -14.03548 -10.00772 -10.00771 -9.96982 -9.96982 -9.95480 -9.95480 -9.91393 -9.91384 -9.17586 -9.17585 -7.00137 -7.00136 -6.98832 -6.98832 -6.98780 -6.98779 -0.95235 -0.95082 -0.85557 -0.85546 -0.77684 -0.77646 -0.72852 -0.69351 -0.67976 -0.62373 -0.58623 -0.56464 -0.54391 -0.53638 -0.47547 -0.47276 -0.44906 -0.44232 -0.42149 -0.41785 -0.41070 -0.40578 -0.39143 -0.38353 -0.37701 -0.36312 -0.35350 -0.34924 -0.33772 -0.33500 -0.33458 -0.31303 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9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22404 0.97387 1.01266 1.07959 0.93138 1.80136 1.79669 1.78938 0.22795 0.22829 0.22887 0.89954 0.84065 0.74756 0.96610 0.86406 0.72291 0.74383 1.22404 0.97387 1.01266 1.07959 0.93138 1.80136 1.79666 1.78941 0.22795 0.22830 0.22887 0.89958 0.84026 0.74791 0.96613 0.86343 0.72351 1.13251 0.85921 0.97175 0.85909 1.30160 1.03930 1.03838 0.46882 0.34616 0.26665 1.13251 0.85921 0.97175 0.85907 1.30167 1.03904 1.03856 0.46883 0.34569 0.26712 1.15916 0.83117 0.82456 0.70800 0.95421 1.12552 1.03202 0.09176 0.39209 0.24811 1.15916 0.83117 0.82455 0.70804 0.95411 1.12529 1.03236 0.09161 0.39160 0.24874 1.17423 0.81420 0.72275 0.66225 0.85033 0.93861 0.90095 0.08353 0.23237 0.15595 1.17423 0.81420 0.72276 0.66223 0.85030 0.93857 0.90101 0.08353 0.23232 0.15607 1.17459 0.81414 0.79225 0.24169 0.87867 0.75294 0.83271 0.04810 0.12414 0.07490 1.17459 0.81414 0.79225 0.24170 0.87872 0.75327 0.83234 0.04806 0.12376 0.07528 1.17427 0.81432 0.73219 0.60506 0.80400 0.94522 0.90247 0.03179 0.19739 0.12132 1.17427 0.81432 0.73219 0.60508 0.80400 0.94521 0.90248 0.03190 0.19750 0.12112 1.17449 0.81410 0.73770 0.76250 0.94061 0.86931 0.76620 0.20844 0.16193 0.12218 1.17449 0.81410 0.73770 0.76250 0.94072 0.86888 0.76653 0.20865 0.16170 0.12221 0.49937 0.21291 0.51176 0.26556 0.49936 0.21285 0.51175 0.26560 0.50028 0.23361 0.51074 0.24386 0.51074 0.24387 0.50028 0.23361 0.49092 0.19652 0.49093 0.19652 0.50931 0.22181 0.50861 0.21106 0.50931 0.22181 0.50861 0.21105 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O N N C C C C C C C C H H H H H H H H H H H H H H -0.078730 -0.078731 -0.283475 -0.283468 -0.366613 -0.366628 -0.535185 -0.535220 0.265861 0.265888 -0.328047 -0.328072 -0.557477 -0.557480 0.287716 0.222681 0.287796 0.222641 0.266111 0.245400 0.245390 0.266109 0.312555 0.312553 0.268879 0.280329 0.268876 0.280341 0.00000 -3.89038379e-04 -6.03159787e-01 -7.52176557e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0010 -1.5331 -0.0019 1.5331 -89.6643 -95.5864 -109.7928 0.0064 -12.2883 0.0144 8.6835 2.7614 -11.4450 0.0064 -12.2883 0.0144 0.1197 44.6449 0.0350 0.0095 66.6969 0.0888 -0.0170 5.3608 0.0443 9.2958 -10243.4735 -260.2427 -854.2819 0.5335 -1361.3311 -0.0765 0.1572 -566.3080 0.2182 -1673.2731 -1973.6566 -177.1550 0.1892 -168.2922 0.0078 0 -1492.4733481 5.233E-9 4.096E-5 6.4560041,2.0530665,-8.5090707,0.0047383,-9.1360153,0.0107186 C01 [X(C8H14Cl2N2O2)] -0.000389 -0.6031598 -0.0007522 @ -0.000000776 -0.000017217 -0.000027984 -0.000000052 -0.000017787 0.000028192 -0.000030311 0.000003248 -0.000106421 0.000002267 -0.000107608 0.000036060 0.000005372 0.000022120 -0.000047677 -0.000019413 -0.000044255 0.000018288 -0.000039453 0.000036700 0.000017347 0.000017730 -0.000047145 -0.000068299 0.000078506 -0.000083039 0.000168979 -0.000020630 0.000215935 0.000003875 -0.000026605 0.000032578 -0.000022608 0.000028385 0.000019087 0.000012763 0.000017044 -0.000004827 0.000031303 -0.000024517 -0.000003102 -0.000030439 0.000018091 -0.000000852 -0.000025665 -0.000008825 0.000002042 0.000003059 0.000004729 0.000001864 0.000009986 -0.000002890 -0.000003700 0.000003509 0.000000081 -0.000013633 0.000003549 -0.000001326 -0.000002879 0.000003695 0.000005350 -0.000002554 -0.000002673 0.000000191 -0.000008880 0.000000601 -0.000014000 0.000010176 -0.000007126 0.000012003 -0.000005280 0.000000316 -0.000003254 0.000007248 -0.000010441 -0.000005799 0.000002592 -0.000007156 0.000001710 0.000006425 0.000009013 0.000006392 0.000002745 0.000005956 227.0037999999999 AuxInfo=1/0/N:7,8,13,14,11,12,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,13.1,14.1/rA:28ClClO1O1NNCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s5s7;s4s6s8;s5;s6;s1s11;s2s12;s7;s7;s8;s8;s11;s11;s12;s12;s5;s6;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000233983 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H14Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.0037999999999 0 1 AuxInfo=1/0/N:7,8,13,14,11,12,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,13.1,14.1/rA:28ClClO1O1NNCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s5s7;s4s6s8;s5;s6;s1s11;s2s12;s7;s7;s8;s8;s11;s11;s12;s12;s5;s6;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8039.inp" -scrdir="/scratch/" chk=000233983-Freq.chk nprocshared=4 mem=3GB #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 000233983 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000231 0.000057 0.103043 0.032382 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.501905e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1014.9981062857 184 416 184 63 63 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 0 227.0037999999999 AuxInfo=1/0/N:7,8,13,14,11,12,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,13.1,14.1/rA:28ClClO1O1NNCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s5s7;s4s6s8;s5;s6;s1s11;s2s12;s7;s7;s8;s8;s11;s11;s12;s12;s5;s6;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.086030 0.000000 5.295907 7.661823 0.000000 7.664283 5.295371 4.746684 0.000000 3.223016 9.030775 2.325386 5.240874 0.000000 9.031772 3.223064 5.240203 2.325368 6.149911 0.000000 5.306571 6.789983 2.465272 2.869203 2.463725 3.755394 0.000000 6.790263 5.306019 2.868866 2.465269 3.755115 2.463701 1.538779 0.000000 4.524102 7.770885 1.271003 4.240931 1.387148 4.990665 1.531540 2.539654 0.000000 7.771937 4.524035 4.240872 1.271001 4.990664 1.387149 2.539671 1.531542 3.856971 0.000000 2.818135 10.193381 2.847900 6.595240 1.465408 7.459145 3.851311 5.009515 2.498467 6.327171 0.000000 10.195154 2.818141 6.594410 2.847858 7.459427 1.465408 5.009921 3.851256 6.327143 2.498478 8.801822 0.000000 1.903614 11.322751 3.942086 7.247545 2.493750 8.468083 4.755014 6.069051 3.565816 7.220945 1.527598 9.717908 0.000000 11.323453 1.903611 7.245478 3.941354 8.467272 2.493777 6.068622 4.754392 7.219818 3.565707 9.716672 1.527604 10.654880 0.000000 5.336723 7.051928 2.993817 2.396365 2.942217 3.952327 1.108743 2.148021 2.160078 2.581488 4.271505 4.994205 4.857969 6.046449 0.000000 5.127213 7.149048 3.315737 3.266078 2.594724 4.047153 1.106104 2.197555 2.187170 2.969234 4.050604 5.241801 4.947864 6.475080 1.775608 0.000000 7.052421 5.334887 2.396057 2.993375 3.952116 2.941619 2.147992 1.108746 2.581399 2.160137 4.993925 4.270594 6.047085 4.856223 2.601229 3.067904 0.000000 7.148330 5.127373 3.265328 3.315917 4.046422 2.595001 2.197552 1.106102 2.969236 2.187136 5.240645 4.050968 6.474611 4.947893 3.067925 2.474736 1.775606 0.000000 3.806032 9.925778 2.332599 6.685878 2.070131 7.401635 4.036742 4.944939 2.519911 6.328323 1.107321 8.769091 2.159389 9.531782 4.483382 4.478189 4.691691 5.185451 0.000000 2.993917 10.659780 3.588289 7.326810 2.124669 7.989438 4.486669 5.576766 3.220466 6.951321 1.106477 9.370863 2.167523 10.325452 5.062924 4.487889 5.645913 5.606939 1.792594 0.000000 10.662403 2.993908 7.326535 3.588814 7.990577 2.124649 5.577934 4.487037 6.952113 3.220573 9.371623 1.106476 10.327427 2.167527 5.646949 5.609017 5.062364 4.488621 9.419501 9.850945 0.000000 9.928110 3.806037 6.685430 2.332570 7.402127 2.070138 4.945307 4.036723 6.328334 2.519943 8.769531 1.107322 9.533569 2.159396 4.691981 5.186427 4.482716 4.478468 8.796612 9.419248 1.792588 0.000000 2.876159 9.284201 3.234636 5.218220 1.022529 6.260438 2.594055 4.032835 2.093472 5.087212 2.141966 7.494809 2.810386 8.638766 2.966424 2.330442 4.466666 4.304717 2.990766 2.554334 7.928021 7.370622 0.000000 9.284526 2.876263 5.217209 3.234601 6.260148 1.022528 4.033073 2.593993 5.087158 2.093458 7.494026 2.141962 8.638961 2.810457 4.466819 4.305438 2.965713 2.330763 7.369680 7.926295 2.554270 2.990771 6.448430 0.000000 2.433040 12.206157 4.652684 8.287211 3.451870 9.441206 5.768243 7.010658 4.476431 8.220538 2.192465 10.718658 1.099899 11.603674 5.909013 5.984615 6.901640 7.367108 2.539418 2.507309 11.344634 10.563473 3.826957 9.560061 0.000000 2.434927 11.092740 3.848678 6.801641 2.753111 8.226933 4.601031 5.905590 3.531344 6.920315 2.198672 9.395774 1.099317 10.281274 4.472798 4.950044 5.812520 6.484136 2.557868 3.102658 10.079418 9.118431 3.093118 8.498563 1.817161 0.000000 12.207364 2.433036 8.285235 4.652046 9.440650 3.451892 7.010393 5.767713 8.219536 4.476344 10.717691 2.192473 11.604009 1.099900 6.901143 7.367835 5.907314 5.984739 10.561852 11.342973 2.507329 2.539410 9.560205 3.827018 12.571839 11.191505 0.000000 11.092522 2.434920 6.798868 3.847398 8.225207 2.753139 5.904368 4.599955 6.918279 3.531135 9.393680 2.198678 10.280404 1.099317 5.811072 6.483734 4.470616 4.949686 9.115812 10.076624 3.102662 2.557892 8.497416 3.093212 11.190338 9.839178 1.817160 0.000000 C8H14Cl2N2O2 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 0 227.0037999999999 AuxInfo=1/0/N:7,8,13,14,11,12,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,13.1,14.1/rA:28ClClO1O1NNCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s5s7;s4s6s8;s5;s6;s1s11;s2s12;s7;s7;s8;s8;s11;s11;s12;s12;s5;s6;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6430312 0.1175120 0.1125011 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= 7260 NPrTT= 35314 LenC2= 5883 LenP2D= 18548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.48D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1492.17088696181 -1491.90138603395 0.269500927860 -1492.34985589050 -0.448469856551 -1492.37188483097 -0.022028940468 -1492.46766413983 -0.095779308856 -1492.47265157199 -0.004987432168 -1492.47312257721 -0.000471005212 -1492.47317049379 -0.000047916586 -1492.47326616728 -0.000095673490 -1492.47326563639 0.000000530893 -1492.47326633891 -0.000000702524 -1492.47326647942 -0.000000140509 -1492.47326653079 -0.000000051371 -1492.47326653274 -0.000000001951 -1492.47326653283 -0.000000000087 -1492.47326653284 -0.000000000005 -1492.47326653 16 1.487146166605e+03 -5.553459047265e+03 1.558841507842e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022850. 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= 17020 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= 8.76D-15 1.15D-09 XBig12= 1.61D+02 5.45D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.76D-15 1.15D-09 XBig12= 4.02D+01 1.53D+00. 84 vectors produced by pass 2 Test12= 8.76D-15 1.15D-09 XBig12= 8.35D-02 2.86D-02. 84 vectors produced by pass 3 Test12= 8.76D-15 1.15D-09 XBig12= 1.02D-04 1.18D-03. 52 vectors produced by pass 4 Test12= 8.76D-15 1.15D-09 XBig12= 9.88D-09 8.70D-06. 3 vectors produced by pass 5 Test12= 8.76D-15 1.15D-09 XBig12= 8.25D-13 7.40D-08. 1 vectors produced by pass 6 Test12= 8.76D-15 1.15D-09 XBig12= 2.26D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 392 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.343 -9.265 117.368 -0.005 -0.007 91.250 215.628 -37.617 227.007 -0.010 -0.032 165.543 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1011S 2017-12-18T23:05:19.000+01:00 -100.69718 -100.69717 -18.73851 -18.73851 -14.03547 -14.03546 -10.00770 -10.00769 -9.96982 -9.96981 -9.95480 -9.95480 -9.91393 -9.91384 -9.17585 -9.17584 -7.00135 -7.00135 -6.98832 -6.98831 -6.98779 -6.98778 -0.95234 -0.95081 -0.85556 -0.85545 -0.77684 -0.77645 -0.72852 -0.69351 -0.67976 -0.62373 -0.58623 -0.56464 -0.54390 -0.53637 -0.47547 -0.47276 -0.44905 -0.44231 -0.42149 -0.41784 -0.41070 -0.40578 -0.39143 -0.38352 -0.37700 -0.36312 -0.35349 -0.34924 -0.33771 -0.33500 -0.33457 -0.31302 -0.30076 -0.26787 -0.26785 -0.26302 -0.26299 -0.22667 -0.22650 -0.21345 -0.20887 -0.04109 -0.04106 -0.03318 -0.02183 0.04994 0.06107 0.09023 0.09127 0.09291 0.09413 0.10854 0.11551 0.12104 0.13163 0.14568 0.14995 0.15677 0.15797 0.16352 0.16645 0.17551 0.18236 0.18553 0.18618 0.21690 0.22147 0.23198 0.24294 0.24830 0.25372 0.26319 0.26807 0.27731 0.28182 0.29732 0.30433 0.31298 0.32173 0.34298 0.36093 0.37005 0.38129 0.38487 0.39773 0.41115 0.44528 0.44679 0.45513 0.45815 0.48619 0.49462 0.49749 0.52109 0.58335 0.58583 0.59208 0.60833 0.60977 0.65016 0.66014 0.66044 0.69762 0.69908 0.71668 0.72356 0.77117 0.77532 0.78332 0.81263 0.81877 0.83656 0.84005 0.84780 0.86891 0.87586 0.89610 0.90464 0.93284 0.93647 0.97136 0.97411 1.01368 1.02008 1.04931 1.07043 1.09462 1.10301 1.10890 1.10998 1.16718 1.19030 1.21077 1.24300 1.26479 1.35242 1.41426 1.43853 1.67318 1.68161 5.89281 5.89298 5.90314 5.90344 5.91617 5.91618 8.63230 8.63238 22.37461 22.45881 22.46770 22.46993 22.58626 22.58692 22.59595 22.65952 31.46564 31.48463 41.54580 41.55204 217.50293 217.50304 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O N N C C C C C C C C H H H H H H H H H H H H H H -0.078751 -0.078752 -0.283609 -0.283602 -0.366794 -0.366807 -0.535145 -0.535183 0.266261 0.266287 -0.328025 -0.328052 -0.557506 -0.557509 0.287658 0.222658 0.287738 0.222618 0.266116 0.245399 0.245390 0.266116 0.312538 0.312535 0.268878 0.280328 0.268875 0.280340 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 Cl Cl O O N N C C C C C C C C -0.078751 -0.078752 -0.283609 -0.283602 -0.054256 -0.054272 -0.024829 -0.024827 0.266261 0.266287 0.183490 0.183453 -0.008300 -0.008294 0.00000 4.70503559e-04 -1.91428840e-04 -6.03209527e-01 1.69342677e+02 -9.26462233e+00 1.17367640e+02 -4.84389342e-03 -7.02869747e-03 9.12496204e+01 -11.9302 -6.1245 -0.0029 -0.0025 0.0008 4.2800 7.5044 24.1014 33.8100 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 6.7584 23.7596 33.7958 35.5305 48.7320 59.5600 73.1050 124.3280 129.3046 133.0563 182.8688 237.9018 240.9897 294.7716 310.4219 371.4099 418.3257 451.6406 499.2786 570.0523 576.8432 591.3443 601.0394 611.9035 621.5579 655.0265 704.2281 808.1605 809.3418 837.4016 917.8338 924.0761 981.1852 986.4551 1014.6391 1020.2449 1031.0321 1068.0652 1113.6419 1119.7472 1153.2103 1164.9733 1172.1487 1205.5120 1216.2751 1231.3856 1240.1124 1248.4952 1295.0077 1296.7203 1326.7418 1356.5722 1365.1012 1368.2203 1441.4163 1441.4429 1444.5537 1448.1859 1448.9394 1455.6605 1487.7018 1491.1238 1611.0263 1618.0656 2980.6638 2987.0324 2993.8988 2993.9599 3034.2799 3051.3624 3051.3889 3056.0387 3066.7309 3066.7832 3154.6933 3154.7219 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