Gaussian 09 GINC-KIMIK2022 CBGUSER 000279569 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 277.03929999999986 0 1 AuxInfo=1/0/N:16,15,14,13,18,8,7,17,12,9,11,10,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:25ClClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s7;s6;s3s7s9;s4s8;s1s9s11;s7;s8;s13;s14s15;s5s6;s2s17;s13;s14;s6;s15;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17700.inp" -scrdir="/scratch/" chk=000279569.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 000279569 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 4 5 6 6 6 7 7 7 8 8 9 9 11 13 13 14 14 15 15 16 17 18 18 12 18 10 11 17 9 17 21 8 10 13 11 14 10 12 12 15 19 16 20 16 22 23 18 24 25 1.7014 1.7689 1.205 1.2071 1.2096 1.4129 1.4187 1.0271 1.4087 1.4918 1.3961 1.4975 1.396 1.5288 1.3515 1.4952 1.4033 1.0939 1.4032 1.0943 1.3946 1.091 1.091 1.5166 1.1117 1.115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 17 8 8 10 7 7 11 6 6 10 3 3 7 4 4 8 1 1 9 7 7 15 8 8 16 13 13 16 14 14 15 5 5 6 2 2 2 17 17 24 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 21 21 10 13 13 11 14 14 10 12 12 7 9 9 8 12 12 9 11 11 15 19 19 16 20 20 16 22 22 15 23 23 6 18 18 17 24 25 24 25 25 122.2506 116.7879 120.3354 120.1711 120.1913 119.6091 120.6268 119.8894 119.482 117.7888 122.9091 119.1351 123.9327 121.5442 114.3509 123.4164 121.8393 114.7034 122.4379 114.2551 123.2916 119.6781 119.8025 120.5192 119.8263 119.629 120.5447 120.196 119.5941 120.2093 120.2109 119.604 120.185 122.0931 123.1744 114.7223 111.2597 109.3314 108.7444 110.9789 109.3248 107.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 21 21 9 9 21 21 10 10 13 13 8 8 13 13 8 8 10 10 7 7 14 14 7 7 11 11 6 6 12 12 6 6 10 10 4 4 8 8 7 7 19 19 8 8 20 20 13 13 22 22 5 5 5 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 9 9 9 9 17 17 17 17 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 10 12 10 12 5 18 5 18 11 14 11 14 3 9 3 9 15 19 15 19 4 12 4 12 16 20 16 20 3 7 3 7 1 11 1 11 1 9 1 9 16 22 16 22 15 23 15 23 14 23 14 23 2 24 25 2 24 25 -39.693 145.0497 149.3584 -25.8989 -6.2455 172.6287 164.3898 -16.7359 -3.0433 177.4579 178.9029 -0.5958 -150.2226 25.062 27.8425 -156.873 -0.2306 179.6057 -178.2953 1.541 164.8706 -17.4174 -15.6286 162.0834 0.9235 -179.0367 -178.581 1.4588 -27.2582 157.3322 148.1838 -27.2258 0.7684 -177.7197 -174.428 7.0839 14.5645 -166.835 -163.1874 15.413 0.7287 -179.5487 -179.1065 0.6162 -0.4288 179.6361 179.5311 -0.404 -0.4011 179.5336 179.8779 -0.1873 -129.4889 108.532 -9.367 51.6505 -70.3286 171.7724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 150 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 25 25 25 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= 8515 NPrTT= 43175 LenC2= 7366 LenP2D= 23933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.36D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00653 0.01143 0.01378 0.01505 0.01545 0.01696 0.01783 0.01946 0.01994 0.02061 0.02087 0.02101 0.02114 0.02126 0.02231 0.03043 0.03765 0.04284 0.04399 0.06893 0.07034 0.15203 0.15778 0.15874 0.16000 0.16002 0.16003 0.16074 0.19840 0.21846 0.22000 0.22420 0.22604 0.23916 0.24223 0.24558 0.24640 0.24920 0.24999 0.25008 0.25155 0.25499 0.28778 0.30223 0.31081 0.31986 0.32163 0.32287 0.32435 0.33566 0.34318 0.34369 0.34691 0.34696 0.35496 0.39760 0.41519 0.41860 0.43246 0.44135 0.44663 0.45678 0.45733 0.46819 0.53956 0.83632 0.99018 1.01890 RFO step: Lambda=-9.53506286D-08. 1 2 0.00067025 0.00000031 0.00000032 0.00000014 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.41776 3.57921 2.38813 2.39471 2.37638 2.64970 2.64356 1.94520 2.68812 2.81465 2.67398 2.83060 2.67338 2.86294 2.60619 2.81297 2.66609 2.06813 2.66645 2.06804 2.67777 2.06900 2.06908 2.88899 2.08072 2.07526 2.17118 2.06654 2.03439 2.10660 2.09363 2.08237 2.11476 2.09173 2.07659 2.05962 2.13170 2.08254 2.13917 2.09747 2.04398 2.13124 2.12552 2.02574 2.09300 2.02890 2.16082 2.09370 2.06895 2.12053 2.09418 2.06694 2.12206 2.09597 2.09354 2.09367 2.09707 2.09233 2.09378 2.17897 2.06793 2.03628 2.00749 1.84689 1.85782 1.90896 1.91245 1.92870 -0.81146 2.47758 2.49528 -0.49886 -0.14289 2.99856 2.83631 -0.30542 -0.02212 3.10340 -3.12669 -0.00117 -2.85682 0.20809 0.24798 -2.97030 -0.00917 3.13065 -3.11425 0.02557 3.08298 -0.09774 -0.04267 3.05979 0.01082 -3.12965 3.13669 -0.00378 -0.21162 3.00473 2.78680 -0.28003 -0.01517 -3.12258 -3.00745 0.16834 0.01571 3.12427 -3.08689 0.02166 0.00987 -3.13428 -3.12990 0.00914 -0.01016 3.13456 3.13026 -0.00820 -0.00020 3.13826 -3.13923 -0.00077 -2.88447 1.32380 -0.79288 0.25725 -1.81766 2.34884 0.00001 -0.00007 0.00000 -0.00002 0.00002 -0.00003 -0.00004 0.00000 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00001 -0.00008 0.00001 0.00008 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00005 0.00006 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00003 0.00000 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00009 0.00003 0.00002 0.00005 0.00001 -0.00005 0.00000 0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00000 -0.00005 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00009 -0.00004 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00006 0.00009 -0.00003 0.00010 0.00002 0.00000 -0.00006 -0.00002 -0.00007 0.00024 -0.00030 0.00001 0.00035 -0.00023 0.00056 -0.00001 -0.00007 -0.00005 -0.00004 -0.00002 0.00009 0.00016 0.00006 0.00013 -0.00005 0.00002 -0.00002 0.00005 -0.00013 -0.00006 -0.00015 -0.00008 0.00007 0.00002 0.00009 0.00004 0.00025 0.00018 -0.00006 -0.00013 -0.00001 -0.00032 0.00030 0.00000 -0.00013 0.00016 -0.00020 0.00009 0.00007 0.00006 0.00000 -0.00001 -0.00006 -0.00006 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00050 -0.00060 -0.00054 0.00004 -0.00007 0.00000 -0.00004 -0.00029 -0.00005 -0.00006 -0.00002 -0.00002 -0.00008 -0.00001 0.00007 0.00006 -0.00001 0.00008 -0.00003 0.00004 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00017 0.00003 -0.00001 -0.00024 -0.00008 0.00032 0.00005 -0.00001 -0.00004 -0.00005 -0.00001 0.00006 -0.00011 0.00017 -0.00002 0.00004 -0.00002 0.00000 -0.00004 0.00003 0.00000 0.00003 -0.00010 0.00007 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00014 0.00003 0.00011 0.00014 0.00006 0.00030 -0.00013 -0.00013 -0.00024 0.00028 -0.00006 0.00028 -0.00006 -0.00030 -0.00001 -0.00034 -0.00005 0.00000 0.00000 -0.00005 -0.00005 -0.00050 -0.00019 -0.00044 -0.00014 0.00013 0.00012 0.00007 0.00006 0.00045 0.00018 0.00046 0.00018 -0.00004 -0.00012 -0.00004 -0.00013 0.00016 -0.00014 0.00050 0.00020 0.00023 0.00033 -0.00010 0.00000 -0.00037 -0.00046 -0.00009 -0.00018 -0.00011 -0.00010 -0.00010 -0.00009 0.00006 0.00011 0.00014 0.00020 0.00002 -0.00003 0.00000 -0.00005 -0.00103 -0.00110 -0.00065 -0.00130 -0.00137 -0.00092 0.00000 -0.00039 -0.00003 -0.00004 0.00003 -0.00001 -0.00013 -0.00002 0.00009 0.00003 -0.00003 0.00006 -0.00002 0.00004 -0.00006 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00017 0.00004 0.00000 -0.00029 -0.00010 0.00041 0.00001 0.00000 0.00000 -0.00005 -0.00002 0.00007 -0.00010 0.00015 -0.00005 0.00006 -0.00006 0.00002 -0.00005 0.00004 0.00000 0.00000 -0.00008 0.00009 0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00018 -0.00003 0.00020 0.00010 0.00016 0.00032 -0.00014 -0.00019 -0.00026 0.00021 0.00019 -0.00003 -0.00004 0.00004 -0.00024 0.00023 -0.00006 -0.00006 -0.00005 -0.00009 -0.00007 -0.00041 -0.00003 -0.00038 0.00000 0.00007 0.00013 0.00004 0.00011 0.00033 0.00012 0.00031 0.00011 0.00004 -0.00011 0.00005 -0.00009 0.00041 0.00003 0.00044 0.00007 0.00022 0.00001 0.00020 0.00000 -0.00050 -0.00030 -0.00029 -0.00009 -0.00004 -0.00003 -0.00010 -0.00010 0.00000 0.00005 0.00015 0.00020 0.00000 -0.00005 0.00000 -0.00005 -0.00153 -0.00171 -0.00118 -0.00126 -0.00144 -0.00092 3.41776 3.57882 2.38810 2.39468 2.37641 2.64968 2.64344 1.94518 2.68821 2.81468 2.67395 2.83065 2.67335 2.86298 2.60613 2.81295 2.66609 2.06813 2.66645 2.06805 2.67775 2.06900 2.06908 2.88882 2.08076 2.07526 2.17090 2.06644 2.03480 2.10661 2.09362 2.08236 2.11471 2.09171 2.07666 2.05952 2.13185 2.08249 2.13923 2.09742 2.04401 2.13119 2.12556 2.02574 2.09299 2.02882 2.16091 2.09371 2.06898 2.12050 2.09419 2.06693 2.12206 2.09597 2.09353 2.09368 2.09708 2.09234 2.09377 2.17879 2.06790 2.03649 2.00760 1.84705 1.85815 1.90882 1.91226 1.92844 -0.81125 2.47777 2.49526 -0.49890 -0.14285 2.99832 2.83654 -0.30548 -0.02219 3.10335 -3.12678 -0.00124 -2.85722 0.20806 0.24760 -2.97030 -0.00910 3.13078 -3.11420 0.02568 3.08331 -0.09761 -0.04237 3.05990 0.01085 -3.12975 3.13674 -0.00386 -0.21121 3.00477 2.78725 -0.27996 -0.01496 -3.12257 -3.00724 0.16833 0.01521 3.12397 -3.08719 0.02157 0.00983 -3.13432 -3.13000 0.00904 -0.01016 3.13461 3.13041 -0.00800 -0.00020 3.13821 -3.13924 -0.00083 -2.88600 1.32210 -0.79407 0.25599 -1.81910 2.34792 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000019 0.003410 0.000670 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.314376e-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 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 11 13 13 14 14 15 15 16 17 18 18 12 18 10 11 17 9 17 21 8 10 13 11 14 10 12 12 15 19 16 20 16 22 23 18 24 25 1.8086 1.894 1.2637 1.2672 1.2575 1.4022 1.3989 1.0294 1.4225 1.4894 1.415 1.4979 1.4147 1.515 1.3791 1.4886 1.4108 1.0944 1.411 1.0944 1.417 1.0949 1.0949 1.5288 1.1011 1.0982 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 9 9 17 8 8 10 7 7 11 6 6 10 3 3 7 4 4 8 1 1 9 7 7 15 8 8 16 13 13 16 14 14 15 5 5 6 2 2 2 17 17 24 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 21 21 10 13 13 11 14 14 10 12 12 7 9 9 8 12 12 9 11 11 15 19 19 16 20 20 16 22 22 15 23 23 6 18 18 17 24 25 24 25 25 124.3996 118.404 116.562 120.6995 119.956 119.3109 121.1667 119.8473 118.9797 118.0074 122.1373 119.3208 122.5656 120.1764 117.1117 122.111 121.7833 116.0664 119.9199 116.2476 123.8056 119.9603 118.5421 121.4975 119.9877 118.4272 121.585 120.0903 119.9511 119.9585 120.1533 119.8815 119.9649 124.8458 118.4838 116.6704 115.0209 105.8189 106.4455 109.3753 109.5755 110.5065 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 17 17 21 21 9 9 21 21 10 10 13 13 8 8 13 13 8 8 10 10 7 7 14 14 7 7 11 11 6 6 12 12 6 6 10 10 4 4 8 8 7 7 19 19 8 8 20 20 13 13 22 22 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 9 9 9 9 17 17 17 17 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 10 12 10 12 5 18 5 18 11 14 11 14 3 9 3 9 15 19 15 19 4 12 4 12 16 20 16 20 3 7 3 7 1 11 1 11 1 9 1 9 16 22 16 22 15 23 15 23 14 23 14 23 2 24 25 2 24 -46.4932 141.9549 142.9692 -28.5826 -8.1872 171.8049 162.5087 -17.4992 -1.2675 177.8116 -179.1459 -0.0668 -163.6835 11.9226 14.2084 -170.1854 -0.5253 179.3729 -178.4332 1.465 176.642 -5.5998 -2.445 175.3131 0.6197 -179.3156 179.719 -0.2163 -12.1248 172.1585 159.6721 -16.0446 -0.8694 -178.9106 -172.3139 9.6449 0.9001 179.0072 -176.8661 1.241 0.5653 -179.5812 -179.3299 0.5236 -0.5824 179.5971 179.3509 -0.4697 -0.0114 179.809 -179.8648 -0.0444 -165.2681 75.8483 -45.4289 14.7393 -104.1443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 277.03929999999986 AuxInfo=1/0/N:16,15,14,13,18,8,7,17,12,9,11,10,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:25ClClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s7;s6;s3s7s9;s4s8;s1s9s11;s7;s8;s13;s14s15;s5s6;s2s17;s13;s14;s6;s15;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.808929 0.000000 5.014233 5.570746 0.000000 2.897042 7.362166 5.194690 0.000000 5.000134 3.717095 2.812533 6.209413 0.000000 3.042082 3.051565 2.876748 4.789548 2.302016 0.000000 4.559203 6.734952 2.384228 3.624520 3.915153 3.794694 0.000000 4.031121 7.204339 3.584349 2.385567 4.888346 4.290778 1.408709 0.000000 2.681072 4.411781 2.391009 3.583729 2.823042 1.412903 2.538445 2.891373 0.000000 4.088155 5.475321 1.205001 4.102386 2.844911 2.519475 1.491828 2.514443 1.528833 0.000000 2.687092 6.574800 4.051990 1.207133 5.061470 3.817670 2.525185 1.497546 2.506121 2.922196 0.000000 1.701396 5.100009 3.527815 2.365821 4.041063 2.428550 2.870264 2.519887 1.351518 2.485141 1.495199 0.000000 5.933441 7.711316 2.910923 4.805453 4.443096 4.901911 1.396060 2.431348 3.798646 2.496509 3.805810 4.254281 0.000000 5.119473 8.520485 4.767656 2.872716 6.071929 5.662135 2.427570 1.395961 4.274155 3.793811 2.499809 3.788945 2.806449 0.000000 6.717083 8.951984 4.291617 5.060987 5.718355 6.138579 2.420356 2.799288 4.933317 3.785127 4.296639 5.107135 1.403275 2.425535 0.000000 6.376139 9.310488 5.049450 4.270456 6.420785 6.455981 2.795961 2.422053 5.123313 4.287304 3.790573 4.921975 2.425389 1.403234 1.394560 0.000000 4.329364 2.715611 3.022733 5.991705 1.209552 1.418736 4.303466 5.093436 2.479606 3.013583 4.928012 3.659725 5.109334 6.399324 6.411929 6.964403 0.000000 5.179310 1.768863 4.239645 7.242250 2.402244 2.472402 5.788516 6.559990 3.803942 4.430400 6.257902 4.876531 6.570649 7.888283 7.897946 8.476983 1.516635 0.000000 6.552790 7.654107 2.671865 5.753824 4.163597 5.012868 2.159543 3.421687 4.143306 2.699489 4.683048 4.877514 1.093900 3.900294 2.173677 3.418903 4.956555 6.323480 0.000000 5.188946 9.052840 5.701926 2.587803 6.914741 6.278433 3.418173 2.157942 4.898693 4.670131 2.697261 4.138589 3.900717 1.094322 3.419595 2.174261 7.140394 8.595774 4.994520 0.000000 2.683730 2.664007 3.750802 4.926883 3.200395 1.027083 4.612440 4.902562 2.087881 3.391815 4.141451 2.658750 5.809553 6.268553 7.001200 7.195658 2.130639 2.637930 5.983911 6.757961 0.000000 7.784584 9.763829 4.982339 6.134292 6.350789 7.029251 3.406868 3.890286 5.898516 4.656240 5.387592 6.164991 2.161400 3.415626 1.091010 2.160138 7.157520 8.608901 2.497614 4.323240 7.935441 0.000000 7.254702 10.346587 6.121407 4.944412 7.455489 7.520781 3.886973 3.408108 6.181574 5.378251 4.659835 5.890106 3.415367 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203 204 205 206 207 208 209 210 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73751 -100.72300 -18.78505 -18.78107 -18.77689 -14.06780 -10.04097 -10.02011 -10.01626 -9.99235 -9.98660 -9.97945 -9.94289 -9.94197 -9.93344 -9.93309 -9.93260 -9.93238 -9.21865 -9.20369 -7.04388 -7.03083 -7.02958 -7.02945 -7.01549 -7.01493 -1.02066 -1.01092 -1.00896 -0.90015 -0.84816 -0.82661 -0.82166 -0.75720 -0.71624 -0.70994 -0.66969 -0.63660 -0.60992 -0.58510 -0.56932 -0.53635 -0.52858 -0.49984 -0.47808 -0.46660 -0.44827 -0.44754 -0.43025 -0.42569 -0.41782 -0.41440 -0.40820 -0.39808 -0.39217 -0.39027 -0.38395 -0.37651 -0.35757 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172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22403 0.97466 1.00933 1.09402 0.91901 1.79856 1.78911 1.80104 0.22697 0.22770 0.22737 0.87808 0.75816 0.90266 0.80394 0.61790 0.91742 0.74382 1.22405 0.97378 1.01202 1.08501 0.92112 1.79882 1.78869 1.80107 0.22769 0.22819 0.22735 0.87244 0.74794 0.90347 0.89111 0.63696 0.90111 1.13247 0.85915 0.97768 0.85057 1.28828 1.10595 1.00408 0.35701 0.26012 0.27305 1.13246 0.85917 0.97755 0.84134 1.30177 1.14267 0.95488 0.37459 0.21795 0.33029 1.13246 0.85919 0.97649 0.84117 1.26115 1.13193 1.01226 0.35487 0.27900 0.31974 1.15915 0.83112 0.82221 0.74771 0.95496 1.01673 1.14548 0.14553 0.19064 0.45087 1.17430 0.81375 0.75426 0.45427 0.89562 0.93526 0.80295 -0.11125 -0.20185 0.16213 1.17431 0.81376 0.75395 0.45907 0.92055 0.90807 0.80092 -0.05688 -0.23486 0.19520 1.17437 0.81387 0.76180 0.27599 0.82843 0.94094 0.80586 -0.09701 -0.26746 0.11579 1.17449 0.81369 0.78749 0.36969 0.91433 0.83379 0.76976 0.17884 0.16369 0.12661 1.17447 0.81370 0.78829 0.29382 0.91180 0.90276 0.71571 0.12600 0.06420 0.16111 1.17433 0.81372 0.73905 0.77602 0.90543 0.86172 0.85022 0.30925 0.01363 0.26629 1.17437 0.81396 0.75580 0.55586 0.90940 0.95283 0.75967 0.08015 0.16888 0.20416 1.17437 0.81397 0.75565 0.55405 0.90616 0.95954 0.75619 0.07930 0.16519 0.20422 1.17440 0.81410 0.75879 0.52225 0.90938 0.94548 0.76086 0.03997 0.08842 0.20738 1.17440 0.81410 0.75828 0.52360 0.93213 0.91978 0.76416 0.16706 -0.05178 0.22030 1.17451 0.81413 0.79593 0.20906 0.90994 0.82426 0.76667 -0.01636 0.11156 0.11454 1.17428 0.81408 0.72382 0.85445 0.86634 0.83710 0.96684 0.11958 0.12340 0.27375 0.51165 0.20528 0.51106 0.20282 0.48162 0.19198 0.51644 0.23835 0.51652 0.23788 0.50067 0.20874 0.49822 0.20207 0.3612 -1.4413 0.0696 1.4875 -96.2820 -124.7835 -118.8161 -7.6999 -8.8919 0.9179 17.0119 -11.4896 -5.5222 -7.6999 -8.8919 0.9179 163.0409 -124.4100 -27.1444 32.9619 -75.8412 -6.2322 34.7336 -17.2909 -14.0279 1.4998 -5238.3527 -2013.4995 -305.1223 205.1616 -137.6848 -19.2045 18.3035 43.9754 36.8921 -1172.5637 -973.2630 -385.3614 -1.2171 -3.2488 49.1861 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.03929999999986 AuxInfo=1/0/N:16,15,14,13,18,8,7,17,12,9,11,10,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:25ClClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s7;s6;s3s7s9;s4s8;s1s9s11;s7;s8;s13;s14s15;s5s6;s2s17;s13;s14;s6;s15;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.715634 0.000000 5.144397 5.306789 0.000000 3.005756 7.366866 5.456369 0.000000 5.031600 4.052058 2.864993 6.318686 0.000000 3.050984 3.017783 2.823145 4.844144 2.355548 0.000000 4.701027 6.811834 2.416989 3.700908 4.263191 3.831081 0.000000 4.181257 7.286883 3.676573 2.422296 5.162111 4.322128 1.422494 0.000000 2.767911 4.383487 2.411856 3.672606 2.916447 1.402159 2.563278 2.921020 0.000000 4.176778 5.404447 1.263743 4.223796 3.050148 2.501267 1.489448 2.530874 1.515001 0.000000 2.805017 6.569250 4.197567 1.267229 5.181636 3.820696 2.544129 1.497888 2.530264 2.958248 0.000000 1.808602 5.087143 3.617617 2.410142 4.128819 2.434216 2.893338 2.533572 1.379138 2.498720 1.488559 0.000000 6.115413 7.892392 2.881352 4.877134 4.946619 4.990166 1.415011 2.456809 3.856398 2.506839 3.837027 4.307699 0.000000 5.311110 8.697066 4.856576 2.862051 6.430487 5.734109 2.455184 1.414689 4.333691 3.823770 2.509655 3.829997 2.833137 0.000000 6.930633 9.205177 4.284344 5.104373 6.251383 6.247418 2.446764 2.829923 5.006336 3.803933 4.327622 5.171401 1.410832 2.451047 0.000000 6.590279 9.560604 5.098667 4.272119 6.893427 6.558629 2.827956 2.446988 5.197524 4.316958 3.809356 4.979434 2.450104 1.411024 1.417017 0.000000 4.277376 2.893772 2.969649 6.024210 1.257527 1.398914 4.462156 5.210500 2.477772 3.070564 4.944790 3.658070 5.377694 6.583559 6.710260 7.227503 0.000000 5.122764 1.894035 4.164195 7.294667 2.398389 2.492797 5.920711 6.666793 3.822617 4.475133 6.287257 4.896631 6.799520 8.058986 8.163347 8.717474 1.528786 0.000000 6.705678 7.811377 2.560037 5.828343 4.697042 5.085314 2.163291 3.438890 4.178832 2.688483 4.705258 4.914979 1.094405 3.927269 2.191244 3.451754 5.234365 6.556107 0.000000 5.354232 9.201137 5.799709 2.515077 7.209238 6.323793 3.436838 2.161704 4.937929 4.690248 2.684027 4.154522 3.927207 1.094359 3.452991 2.192297 7.276748 8.725588 5.021122 0.000000 2.693115 2.417680 3.699655 5.006266 3.220248 1.029355 4.621686 4.921257 2.097321 3.364431 4.159331 2.686916 5.852717 6.320847 7.065046 7.263577 2.074693 2.606521 6.003223 6.791710 0.000000 8.009926 10.065592 4.955136 6.176890 6.943486 7.157253 3.438927 3.924784 5.981115 4.680402 5.422450 6.238015 2.175218 3.441745 1.094868 2.180865 7.501423 8.919880 2.529303 4.359960 8.011377 0.000000 7.483691 10.636430 6.171771 4.932310 7.947821 7.634654 3.922864 3.438581 6.263428 5.411822 4.683082 5.954872 3.441097 2.174678 2.180969 1.094910 8.309398 9.805051 4.358934 2.529772 8.319983 2.510638 0.000000 5.928567 2.436537 4.102026 7.936825 2.821039 3.104290 6.177018 7.082007 4.336883 4.700848 6.859877 5.529938 6.901900 8.458261 8.303721 8.994596 2.160192 1.101072 6.509688 9.204993 3.280367 8.976070 10.086863 0.000000 5.691775 2.443579 4.951301 7.909784 2.630472 3.289810 6.599327 7.324174 4.556381 5.219745 6.938928 5.568188 7.438862 8.686224 8.776145 9.331403 2.160603 1.098182 7.179589 9.337025 3.426254 9.507908 10.402750 1.807082 0.000000 0.6018689 0.2149045 0.1645572 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= 199 199 200 200 200 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 8515 NPrTT= 43175 LenC2= 7326 LenP2D= 23700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.10D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 201 201 201 201 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1660.56278407952 -1659.90378088863 0.659003190895 -1660.50853226848 -0.604751379850 -1660.82882615530 -0.320293886823 -1660.83601057140 -0.007184416098 -1660.89864574572 -0.062635174314 -1660.90092229193 -0.002276546219 -1660.90139645738 -0.000474165450 -1660.90150693861 -0.000110481226 -1660.90151552316 -0.000008584554 -1660.90151752950 -0.000002006335 -1660.90162451610 -0.000106986603 -1660.90162479031 -0.000000274213 -1660.90162458820 0.000000202115 -1660.90162490846 -0.000000320256 -1660.90162492783 -0.000000019378 -1660.90162493036 -0.000000002531 -1660.90162493052 -0.000000000159 -1660.90162493048 0.000000000045 -1660.90162493051 -0.000000000036 -1660.90162493 20 1.656062348323e+03 -6.885184091998e+03 2.083899557832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283370. IVT= 153420 IEndB= 153420 NGot= 939524096 MDV= 693937587 LenX= 693937587 LenY= 693893046 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42119245e-01 -5.67055724e-01 2.73941067e-02 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 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.031306381 0.044467219 -0.007605299 -0.024050591 0.037702726 -0.012430989 -0.029026036 -0.059250993 0.047599874 0.038316028 0.075054699 -0.001733942 0.032208876 -0.052647555 -0.031427064 0.007133240 0.002612273 0.005353497 -0.008469690 -0.000854049 0.001645952 -0.006380566 0.006230640 0.001202790 -0.016286517 -0.025365451 -0.002050461 0.025090201 0.061696252 -0.044874996 -0.030554639 -0.073558663 0.002616669 0.029693053 -0.017394534 0.004553713 0.000355131 -0.012156769 0.002671660 0.010586679 0.007579868 -0.002744230 0.000375750 -0.013929458 0.000751216 0.010799667 0.007443928 -0.004087494 -0.020870203 0.048233981 0.030666594 0.004091896 -0.043303562 0.014563179 -0.001282594 0.000340021 0.000594447 -0.001175927 0.000897860 0.000439708 -0.002845887 -0.002320527 -0.002259930 0.001640834 -0.002183480 -0.000595721 0.002569171 -0.000154455 -0.001030631 0.002679446 0.002927343 -0.004438961 0.006709056 0.007932687 0.002620421 0.075054699 0.024647438 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1660.93117260298 -1660.93121574510 -0.000043142126 -1660.93121069393 0.000005051173 -1660.93121629648 -0.000005602550 -1660.93121638528 -0.000000088799 -1660.93121643838 -0.000000053101 -1660.93121644919 -0.000000010811 -1660.93121644961 -0.000000000423 -1660.93121644971 -0.000000000094 -1660.93121644970 0.000000000007 -1660.93121645 10 1.654922311411e+03 -6.835449272120e+03 2.059692738204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283370. IVT= 153420 IEndB= 153420 NGot= 939524096 MDV= 693937587 LenX= 693937587 LenY= 693893046 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.67222 0.06566 -0.90485 -0.16150 -0.11016 -0.68076 -0.36113 -0.20462 0.87857 -0.25567 0.40498 0.41164 -0.75339 -0.82201 -2.07474 0.47384 -0.08108 -0.03331 0.09585 0.16145 -0.02223 -0.22442 0.57353 0.01780 0.21641 0.09791 0.05208 -0.05846 0.06496 0.02237 -0.15818 -0.03803 0.01414 0.05577 -0.02855 0.01061 -0.03654 -0.03865 -0.09625 0.00250 0.01664 -0.13391 0.01033 -0.01004 0.00485 0.00263 0.00607 -0.00701 -0.00264 0.01671 0.00532 -0.00509 0.00423 0.00318 -0.00762 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22399 0.97507 1.00961 1.09628 0.92369 1.79679 1.78845 1.80168 0.22747 0.22825 0.22763 0.85103 0.74329 0.90698 0.80749 0.66393 0.94645 0.74384 1.22402 0.97428 1.01172 1.08610 0.92661 1.79949 1.78777 1.79989 0.22792 0.22877 0.22791 0.87698 0.72947 0.88295 0.93826 0.67721 0.91623 1.13257 0.85907 0.98142 0.87421 1.29480 1.08976 0.96733 0.37883 0.26398 0.31132 1.13258 0.85908 0.98210 0.86732 1.29494 1.10489 0.95075 0.39327 0.24414 0.33933 1.13256 0.85911 0.98016 0.86322 1.26515 1.08534 1.01464 0.39741 0.29278 0.30527 1.15912 0.83112 0.82371 0.73452 0.96071 1.03892 1.12685 0.13850 0.22323 0.41042 1.17432 0.81375 0.75222 0.47811 0.89744 0.92541 0.79495 -0.13180 -0.20445 0.19307 1.17434 0.81377 0.75267 0.48528 0.92119 0.89840 0.79231 -0.06543 -0.24781 0.20883 1.17439 0.81387 0.76329 0.31104 0.83302 0.93382 0.79917 -0.08823 -0.31769 0.15533 1.17455 0.81367 0.78645 0.39450 0.91725 0.83757 0.73395 0.15713 0.13170 0.15129 1.17454 0.81373 0.78685 0.32397 0.89843 0.88468 0.71416 0.11940 0.05136 0.17166 1.17450 0.81370 0.73555 0.83784 0.87952 0.82472 0.82987 0.26602 0.01253 0.26893 1.17439 0.81397 0.75679 0.56473 0.91900 0.94613 0.74160 0.06690 0.17094 0.20733 1.17439 0.81399 0.75685 0.56203 0.91014 0.95762 0.73955 0.06937 0.16379 0.20776 1.17443 0.81412 0.75870 0.53770 0.91969 0.93329 0.74561 0.03587 0.08444 0.21707 1.17443 0.81412 0.75857 0.53914 0.94382 0.90815 0.74589 0.15771 -0.04261 0.22214 1.17456 0.81418 0.79725 0.22140 0.88728 0.80851 0.77877 0.01548 0.11104 0.10810 1.17445 0.81402 0.73414 0.83777 0.88219 0.77857 0.94255 0.14288 0.12911 0.23538 0.50963 0.20101 0.50915 0.19894 0.47468 0.18510 0.51409 0.24092 0.51417 0.24051 0.50234 0.19193 0.50353 0.19636 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 Cl Cl O O O N C C C C C C C C C C C C H H H H H H H 0.038053 -0.059411 -0.153298 -0.168400 -0.195645 -0.447091 0.306969 0.266435 0.621994 -0.098083 0.061223 -0.643190 -0.361787 -0.355489 -0.220918 -0.221354 0.283422 -0.671071 0.289360 0.291918 0.340215 0.244986 0.245320 0.305729 0.300113 0.00000 6.09146354e-01 -6.63431461e-01 2.00211595e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5483 -1.6863 0.5089 2.3451 -94.8121 -127.2994 -120.1197 -8.0164 -1.7753 0.2776 19.2650 -13.2223 -6.0426 -8.0164 -1.7753 0.2776 188.8523 -125.0979 -48.2430 43.0068 -81.1815 -32.9166 40.7489 -20.7041 -5.6509 7.9255 -5348.4211 -2052.9132 -334.7159 270.4894 296.7414 26.6300 47.2866 292.4833 39.4297 -1226.2990 -1063.2117 -395.1923 -19.4848 81.3180 65.5715 0 -1660.9312164 8.288E-9 2.646E-5 14.3230431,-9.830481,-4.4925621,-5.9600276,-1.3198928,0.2063603 C01 [X(C12H7Cl2N1O3)] 0.6091464 -0.6634315 0.2002116 @ -0.000006650 0.000014589 0.000004333 0.000033478 -0.000065890 -0.000024062 -0.000019555 -0.000000087 -0.000026849 -0.000003233 -0.000022196 -0.000010656 0.000044277 -0.000023761 0.000009826 -0.000047749 -0.000040115 0.000002746 -0.000004301 -0.000030509 0.000000370 0.000043368 0.000027953 -0.000025478 -0.000041398 0.000036868 -0.000014473 0.000009239 -0.000002848 0.000032304 -0.000033889 0.000047949 0.000025789 0.000036933 -0.000062308 -0.000011977 -0.000008707 0.000013443 0.000004805 -0.000007668 -0.000007977 0.000018464 0.000008239 0.000007268 0.000000314 -0.000004540 -0.000003149 -0.000002292 -0.000051990 0.000041680 0.000000146 0.000004942 0.000102226 0.000028500 0.000003186 -0.000002402 -0.000003158 -0.000002633 0.000003706 -0.000004618 0.000028323 0.000014219 -0.000001570 0.000000907 0.000002274 0.000003691 0.000001620 0.000002657 0.000005828 -0.000004118 -0.000024297 -0.000007163 0.000021921 -0.000029293 -0.000004819 277.03929999999986 AuxInfo=1/0/N:16,15,14,13,18,8,7,17,12,9,11,10,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:25ClClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s7;s6;s3s7s9;s4s8;s1s9s11;s7;s8;s13;s14s15;s5s6;s2s17;s13;s14;s6;s15;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000279569 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H7Cl2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.03929999999986 0 1 AuxInfo=1/0/N:16,15,14,13,18,8,7,17,12,9,11,10,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:25ClClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s7;s6;s3s7s9;s4s8;s1s9s11;s7;s8;s13;s14s15;s5s6;s2s17;s13;s14;s6;s15;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18405.inp" -scrdir="/scratch/" chk=000279569-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 000279569 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000150 0.000045 0.030076 0.008767 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.439693e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1459.9030794937 210 484 210 72 72 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 25 25 25 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 0 277.03929999999986 AuxInfo=1/0/N:16,15,14,13,18,8,7,17,12,9,11,10,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:25ClClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s7;s6;s3s7s9;s4s8;s1s9s11;s7;s8;s13;s14s15;s5s6;s2s17;s13;s14;s6;s15;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.715634 0.000000 5.144397 5.306788 0.000000 3.005756 7.366866 5.456368 0.000000 5.031599 4.052058 2.864992 6.318685 0.000000 3.050984 3.017783 2.823144 4.844144 2.355547 0.000000 4.701026 6.811834 2.416989 3.700907 4.263190 3.831082 0.000000 4.181257 7.286883 3.676573 2.422296 5.162111 4.322129 1.422493 0.000000 2.767910 4.383487 2.411855 3.672605 2.916446 1.402160 2.563278 2.921020 0.000000 4.176778 5.404447 1.263743 4.223795 3.050148 2.501267 1.489448 2.530873 1.515001 0.000000 2.805017 6.569250 4.197566 1.267229 5.181635 3.820696 2.544129 1.497888 2.530264 2.958247 0.000000 1.808602 5.087143 3.617616 2.410142 4.128818 2.434217 2.893338 2.533572 1.379137 2.498720 1.488559 0.000000 6.115413 7.892392 2.881352 4.877133 4.946619 4.990166 1.415011 2.456809 3.856398 2.506839 3.837027 4.307699 0.000000 5.311111 8.697066 4.856576 2.862051 6.430486 5.734109 2.455183 1.414689 4.333691 3.823769 2.509655 3.829997 2.833137 0.000000 6.930632 9.205177 4.284344 5.104373 6.251382 6.247418 2.446764 2.829923 5.006336 3.803933 4.327621 5.171401 1.410832 2.451047 0.000000 6.590278 9.560603 5.098667 4.272119 6.893426 6.558628 2.827956 2.446988 5.197523 4.316957 3.809355 4.979434 2.450104 1.411023 1.417017 0.000000 4.277376 2.893771 2.969649 6.024210 1.257527 1.398913 4.462156 5.210501 2.477772 3.070565 4.944790 3.658070 5.377695 6.583560 6.710261 7.227503 0.000000 5.122764 1.894034 4.164195 7.294667 2.398389 2.492797 5.920712 6.666793 3.822618 4.475134 6.287257 4.896631 6.799521 8.058986 8.163348 8.717474 1.528786 0.000000 6.705677 7.811377 2.560038 5.828343 4.697041 5.085314 2.163291 3.438890 4.178832 2.688483 4.705258 4.914979 1.094405 3.927268 2.191244 3.451754 5.234366 6.556108 0.000000 5.354232 9.201137 5.799709 2.515076 7.209237 6.323793 3.436838 2.161703 4.937928 4.690247 2.684027 4.154521 3.927207 1.094359 3.452991 2.192297 7.276748 8.725588 5.021122 0.000000 2.693114 2.417680 3.699655 5.006265 3.220248 1.029356 4.621687 4.921258 2.097321 3.364431 4.159331 2.686916 5.852718 6.320847 7.065046 7.263576 2.074693 2.606522 6.003224 6.791710 0.000000 8.009925 10.065591 4.955135 6.176889 6.943485 7.157252 3.438926 3.924783 5.981114 4.680401 5.422449 6.238014 2.175217 3.441744 1.094867 2.180864 7.501423 8.919880 2.529302 4.359960 8.011376 0.000000 7.483691 10.636430 6.171771 4.932310 7.947821 7.634654 3.922864 3.438581 6.263428 5.411822 4.683082 5.954872 3.441097 2.174678 2.180969 1.094911 8.309398 9.805051 4.358934 2.529773 8.319983 2.510637 0.000000 5.928567 2.436537 4.102026 7.936825 2.821039 3.104290 6.177018 7.082007 4.336883 4.700848 6.859877 5.529938 6.901901 8.458261 8.303721 8.994595 2.160192 1.101072 6.509688 9.204993 3.280368 8.976070 10.086863 0.000000 5.691775 2.443579 4.951301 7.909785 2.630472 3.289810 6.599327 7.324175 4.556381 5.219746 6.938928 5.568188 7.438863 8.686225 8.776145 9.331402 2.160603 1.098182 7.179589 9.337025 3.426255 9.507908 10.402751 1.807082 0.000000 C12H7Cl2NO3 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 0 277.03929999999986 AuxInfo=1/0/N:16,15,14,13,18,8,7,17,12,9,11,10,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:25ClClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s7;s6;s3s7s9;s4s8;s1s9s11;s7;s8;s13;s14s15;s5s6;s2s17;s13;s14;s6;s15;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6018690 0.2149045 0.1645572 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= 8515 NPrTT= 43175 LenC2= 7326 LenP2D= 23700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.10D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 201 201 201 201 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1660.58026524678 -1659.07290134775 1.507363899027 -1660.11077975522 -1.037878407466 -1660.75362230624 -0.642842551022 -1660.77088640586 -0.017264099619 -1660.90781150379 -0.136925097926 -1660.92899258151 -0.021181077721 -1660.93009356822 -0.001100986715 -1660.93093518430 -0.000841616077 -1660.93108013658 -0.000144952273 -1660.93109239664 -0.000012260069 -1660.93109619561 -0.000003798971 -1660.93120062944 -0.000104433825 -1660.93120074810 -0.000000118662 -1660.93120055331 0.000000194793 -1660.93120085556 -0.000000302252 -1660.93120090678 -0.000000051221 -1660.93120090958 -0.000000002803 -1660.93120090976 -0.000000000174 -1660.93120090981 -0.000000000055 -1660.93120090982 -0.000000000008 -1660.93120091 21 1.654922407829e+03 -6.835449829910e+03 2.059693141678e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283710. IVT= 153760 IEndB= 153760 NGot= 939524096 MDV= 693937247 LenX= 693937247 LenY= 693892706 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= 22155 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250137703. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.27D-14 1.28D-09 XBig12= 9.43D+02 1.47D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.27D-14 1.28D-09 XBig12= 3.08D+02 2.52D+00. 75 vectors produced by pass 2 Test12= 1.27D-14 1.28D-09 XBig12= 1.86D+00 1.63D-01. 75 vectors produced by pass 3 Test12= 1.27D-14 1.28D-09 XBig12= 3.27D-03 5.24D-03. 71 vectors produced by pass 4 Test12= 1.27D-14 1.28D-09 XBig12= 1.18D-06 8.17D-05. 21 vectors produced by pass 5 Test12= 1.27D-14 1.28D-09 XBig12= 1.03D-10 9.66D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.28D-09 XBig12= 2.38D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 395 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.570 0.163 203.378 -6.605 -0.613 76.342 442.223 -63.133 597.913 -33.499 5.875 136.973 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1568.800S 2018-03-22T14:57:42.000+01:00 -100.73736 -100.72064 -18.78914 -18.78455 -18.77576 -14.07596 -10.04549 -10.02710 -10.02482 -10.00792 -10.00500 -9.98715 -9.95528 -9.95434 -9.94346 -9.94311 -9.94148 -9.94083 -9.21597 -9.19922 -7.04187 -7.02833 -7.02721 -7.02492 -7.01185 -7.01072 -0.99574 -0.98134 -0.97928 -0.90386 -0.82964 -0.81761 -0.79818 -0.76003 -0.71934 -0.71478 -0.67701 -0.64882 -0.61661 -0.59219 -0.57209 -0.54028 -0.53427 -0.50188 -0.47814 -0.45881 -0.45451 -0.44959 -0.42944 -0.42166 -0.41617 -0.41058 -0.39939 -0.39374 -0.39008 -0.38078 -0.37719 -0.37141 -0.35370 -0.35001 -0.33594 -0.32644 -0.30244 -0.29611 -0.29244 -0.28053 -0.26724 -0.26151 -0.25037 -0.23950 -0.23627 -0.23604 -0.16508 -0.09730 -0.08456 -0.06218 -0.04723 -0.04407 -0.02487 0.01165 0.05896 0.08073 0.08744 0.09951 0.10998 0.11556 0.12147 0.13370 0.14228 0.15173 0.15867 0.16820 0.17162 0.19071 0.19404 0.20576 0.22508 0.23164 0.23906 0.24704 0.24905 0.25630 0.26564 0.27479 0.27899 0.28953 0.29288 0.30065 0.30861 0.31878 0.32901 0.33371 0.33680 0.34661 0.35019 0.35295 0.36088 0.36449 0.38090 0.38643 0.39249 0.39859 0.40545 0.41655 0.44061 0.45537 0.46799 0.47452 0.48217 0.48600 0.49139 0.51190 0.52205 0.53110 0.54352 0.54967 0.56981 0.57679 0.59365 0.59832 0.61128 0.63254 0.64526 0.66620 0.66979 0.68586 0.70166 0.72662 0.73099 0.74445 0.75311 0.78209 0.78400 0.80538 0.81746 0.82686 0.84477 0.85229 0.85568 0.88169 0.90548 0.92814 0.94956 0.95887 0.97367 0.99486 1.00803 1.02517 1.04704 1.06921 1.07587 1.09508 1.11115 1.11794 1.15689 1.18858 1.20523 1.22131 1.28586 1.42131 1.45279 1.63117 1.66114 1.71398 5.85056 5.87173 5.88218 5.88571 5.89115 5.91518 8.66953 8.80837 22.21695 22.37006 22.42747 22.51095 22.54091 22.54678 22.56308 22.59744 22.65735 22.67926 22.70070 22.75431 31.46860 41.50928 41.51735 41.54040 217.54747 217.71302 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 Cl Cl O O O N C C C C C C C C C C C C H H H H H H H 0.038128 -0.059468 -0.153317 -0.168395 -0.195657 -0.447282 0.306883 0.266614 0.622253 -0.098018 0.061179 -0.643452 -0.361810 -0.355578 -0.220877 -0.221401 0.283482 -0.670970 0.289389 0.291932 0.340227 0.244981 0.245349 0.305708 0.300100 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O O O N C C C C C C C C C C C C 0.038128 -0.059468 -0.153317 -0.168395 -0.195657 -0.107055 0.306883 0.266614 0.622253 -0.098018 0.061179 -0.643452 -0.072421 -0.063646 0.024103 0.023947 0.283482 -0.065161 0.00000 -6.29522971e-01 -6.40936200e-01 -2.09876701e-01 2.46570345e+02 1.63360937e-01 2.03377641e+02 -6.60549846e+00 -6.13410834e-01 7.63420471e+01 -6.4819 -2.9975 -0.0017 -0.0015 0.0002 3.4850 25.9338 43.1595 59.7072 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9057 43.1521 59.7037 62.5397 85.5369 116.7583 131.1989 165.7927 178.0168 204.6815 256.1141 288.8798 296.2068 334.8874 360.3627 366.0034 407.2818 417.5826 429.7980 479.0484 514.0809 548.1099 559.3194 611.9214 647.0835 668.7409 696.9135 700.9441 705.7786 729.1678 802.3417 812.7468 827.9540 835.3101 907.4981 923.5315 936.3337 991.3581 993.5577 1013.9871 1039.2605 1083.8884 1120.4401 1151.5844 1174.6632 1188.1520 1229.5798 1254.3056 1261.2424 1283.6617 1328.9826 1401.1966 1417.1802 1439.7010 1470.8045 1471.4550 1545.2127 1564.2585 1582.1716 1600.8024 1608.2906 1633.8087 3067.2871 3142.0648 3155.7524 3157.4107 3165.9838 3175.8771 3429.9401 11.6249 9.3577 9.6656 3.2482 10.4735 5.4385 9.5781 11.7706 7.2890 10.4497 6.1990 12.2414 6.8710 12.6028 10.3351 10.5063 7.0990 5.2264 4.1685 9.6372 4.6578 7.6377 3.2815 4.0020 2.4120 2.7227 5.9291 3.8872 6.8038 3.2037 1.7894 6.5802 4.6147 6.7629 1.7805 1.7039 4.9446 5.5551 1.4523 1.3653 2.1844 2.8588 2.9748 1.1451 1.0746 3.3451 2.2215 2.5139 1.4055 1.9450 5.1777 10.0927 1.0870 2.3920 2.0045 2.4694 10.4521 9.9578 9.3362 9.0468 7.1310 7.7081 1.0580 1.0866 1.0903 1.1076 1.0949 1.1006 1.0762 0.0046 0.0103 0.0203 0.0075 0.0451 0.0437 0.0971 0.1906 0.1361 0.2579 0.2396 0.6019 0.3552 0.8328 0.7908 0.8292 0.6938 0.5370 0.4537 1.3031 0.7253 1.3519 0.6048 0.8829 0.5950 0.7174 1.6967 1.1253 1.9968 1.0036 0.6787 2.5609 1.8638 2.7802 0.8639 0.8562 2.5541 3.2166 0.8447 0.8271 1.3901 1.9788 2.2003 0.8947 0.8736 2.7823 1.9788 2.3302 1.3172 1.8883 5.3879 11.6750 1.2863 2.9212 2.5549 3.1502 14.7038 14.3559 13.7699 13.6590 10.8676 12.1227 5.8649 6.3202 6.3976 6.5059 6.4663 6.5404 7.4597 0.2168 1.9456 2.5269 11.7789 3.7180 0.3510 3.5114 1.6311 0.6782 2.0703 0.5296 1.1746 1.0711 1.4083 17.2401 11.6280 13.8236 3.9393 1.3211 7.6477 12.9833 11.6744 2.7739 14.5719 68.9728 52.2806 76.4260 46.3571 1.2172 12.9542 59.0533 88.7528 5.0645 2.0348 11.4139 2.7991 17.0204 16.0966 5.4974 0.2375 2.3797 2.0835 103.0821 3.9341 8.0214 20.6674 97.0964 311.5830 64.7006 16.4043 201.2855 0.1416 31.5907 15.5339 293.5323 79.6777 76.4868 158.1375 254.1905 127.6977 11.0821 126.8301 1.7790 3.4640 3.9882 0.7300 0.9217 22.4782 121.8677 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.04 -0.04 -0.16 0.05 0.19 0.36 -0.08 -0.01 -0.16 0.04 0.00 -0.06 -0.03 -0.16 -0.22 -0.01 -0.06 -0.10 -0.03 0.00 0.01 0.00 0.00 0.04 -0.01 -0.04 -0.09 -0.04 -0.02 -0.08 0.02 -0.01 -0.04 0.01 -0.03 -0.10 -0.04 0.01 0.09 0.01 0.02 0.13 -0.03 0.02 0.19 0.00 0.03 0.21 -0.02 -0.09 -0.14 -0.01 -0.05 -0.12 -0.06 0.00 0.07 0.03 0.03 0.15 -0.01 -0.02 -0.01 -0.04 0.03 0.25 0.01 0.04 0.29 0.02 0.16 -0.37 -0.06 -0.33 -0.15 0.07 -0.11 0.02 -0.07 0.23 -0.04 -0.08 -0.15 0.29 0.08 0.00 -0.01 0.22 -0.12 0.00 -0.02 -0.09 0.02 -0.06 -0.01 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