Gaussian 09 GINC-KIMIK2031 CBGUSER 000090363 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 237.01849999999985 0 1 AuxInfo=1/0/N:6,7,15,11,12,14,13,10,8,9,2,1,5,3,4/E:(1,2)(4,5)(6,7)(9,10)(11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22ClClO1O1NCCC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s3s5s6;s4s5s7;s5;s10;s10;s1s12;s2s11;s13s14;s6;s6;s7;s7;s11;s12;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12033.inp" -scrdir="/scratch/" chk=000090363.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000090363 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 16 14 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 14.0030740 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 2 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 (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 1 2 3 4 5 5 5 6 6 6 6 7 7 7 10 10 11 11 12 12 13 14 15 13 14 8 9 8 9 10 7 8 16 17 9 18 19 11 12 14 20 13 21 15 15 22 1.7212 1.7211 1.2237 1.2236 1.3893 1.3894 1.4327 1.5106 1.5009 1.0947 1.0932 1.501 1.0948 1.0932 1.3948 1.3949 1.3948 1.0864 1.3948 1.0863 1.3949 1.3949 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 7 7 7 8 8 16 6 6 6 9 9 18 3 3 5 4 4 5 5 5 11 10 10 14 10 10 13 1 1 12 2 2 11 13 13 14 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 10 10 8 16 17 16 17 17 9 18 19 18 19 19 5 6 6 5 7 7 11 12 12 14 20 20 13 21 21 12 15 15 11 15 15 14 22 22 111.8712 124.0683 124.0605 104.2234 111.5107 111.7474 108.7075 111.0108 109.5157 104.2145 111.5062 111.7521 108.705 111.0128 109.5238 129.9491 122.176 107.8744 129.9585 122.1684 107.8726 119.9993 119.9981 120.0026 119.9995 121.2621 118.7074 119.997 121.2595 118.7128 119.9982 119.9978 120.004 119.9952 120.0029 120.0019 119.995 120.0043 120.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 8 8 10 10 8 8 9 9 8 8 8 16 16 16 17 17 17 7 7 16 16 17 17 6 6 18 18 19 19 5 5 12 12 5 5 11 11 10 10 20 20 10 10 21 21 1 1 12 12 2 2 11 11 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 3 6 3 6 4 7 4 7 11 12 11 12 9 18 19 9 18 19 9 18 19 3 5 3 5 3 5 4 5 4 5 4 5 14 20 14 20 13 21 13 21 2 15 2 15 1 15 1 15 14 22 14 22 13 22 13 22 -173.2234 6.5242 6.791 -173.4614 -173.1872 6.5414 6.7984 -173.473 29.9953 -150.0489 -149.9885 29.9672 19.6003 -97.49 139.556 -97.5002 145.4095 22.4555 139.5564 22.4661 -100.4879 163.2329 -16.5385 -77.7413 102.4873 42.7813 -136.9901 163.2075 -16.5468 -77.7778 102.4679 42.7545 -136.9998 179.9568 2.0101 0.001 -177.9456 -179.9522 2.087 0.0036 -177.9572 -179.9988 -0.0057 -1.9999 177.9932 179.9946 -0.0036 -1.993 178.0089 -179.9992 -0.0001 -0.001 179.9981 179.9988 -0.0004 0.0057 -179.9935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 132 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 22 22 22 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= 6328 NPrTT= 31709 LenC2= 5595 LenP2D= 18606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.18D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.01023 0.01261 0.01687 0.01879 0.02151 0.02155 0.02155 0.02156 0.02157 0.02157 0.02161 0.02177 0.02214 0.03204 0.04121 0.04796 0.05513 0.05832 0.08410 0.08805 0.09487 0.11377 0.15830 0.16000 0.16001 0.21031 0.22668 0.22734 0.23526 0.24052 0.25000 0.25000 0.25002 0.25015 0.25637 0.26090 0.28862 0.30962 0.31448 0.33461 0.33860 0.34281 0.34353 0.34461 0.34559 0.35168 0.35246 0.35752 0.41135 0.42202 0.42430 0.45036 0.46363 0.46374 0.46480 0.46498 0.49314 0.93788 0.98324 RFO step: Lambda=-4.86812962D-08. 1 2 0.00110562 0.00000083 0.00000490 0.00000485 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.43751 3.43751 2.36205 2.36206 2.71443 2.71443 2.72252 2.91140 2.88806 2.08491 2.08530 2.88806 2.08491 2.08530 2.68015 2.68016 2.65483 2.05995 2.65483 2.05994 2.66062 2.66062 2.06363 1.94956 2.16678 2.16685 1.84803 1.97948 1.97818 1.89735 1.89348 1.86489 1.84803 1.97949 1.97817 1.89736 1.89347 1.86490 2.18599 2.20777 1.88941 2.18602 2.20775 1.88941 2.08796 2.08802 2.10720 2.06395 2.11312 2.10592 2.06394 2.11313 2.10592 2.06996 2.06663 2.14659 2.06996 2.06663 2.14659 2.03808 2.12255 2.12255 3.13844 -0.00808 -0.00311 3.13355 3.13846 -0.00801 -0.00317 3.13354 0.57926 -2.56228 -2.56229 0.57936 -0.02452 -2.10362 2.04907 -2.10361 2.10048 -0.03002 2.04908 -0.03001 -2.16051 -3.12613 0.02048 -0.99365 2.15295 1.02825 -2.10834 -3.12611 0.02044 -0.99362 2.15293 1.02827 -2.10836 -3.13966 -0.01939 0.00188 3.12215 -3.13971 -0.01943 0.00193 3.12221 3.14149 -0.00398 0.02113 -3.12434 3.14149 -0.00400 0.02112 -3.12437 3.13975 -0.00182 0.00205 -3.13953 3.13979 -0.00182 0.00207 -3.13954 0.00004 0.00004 -0.00009 -0.00009 0.00001 0.00000 -0.00004 0.00005 -0.00004 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 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 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 0.00020 -0.00004 -0.00004 0.00005 0.00005 -0.00005 -0.00003 -0.00006 0.00004 -0.00005 -0.00006 0.00004 -0.00005 0.00002 0.00002 -0.00004 -0.00001 -0.00004 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00027 0.00019 -0.00019 0.00025 0.00001 0.00001 -0.00027 0.00020 -0.00019 0.00024 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00004 0.00008 -0.00003 -0.00004 0.00008 -0.00010 0.00005 0.00005 0.00063 0.00079 0.00063 0.00079 0.00058 0.00087 0.00058 0.00086 -0.00005 -0.00005 -0.00004 -0.00004 0.00252 0.00290 0.00294 0.00290 0.00328 0.00332 0.00295 0.00332 0.00337 -0.00192 -0.00208 -0.00233 -0.00250 -0.00229 -0.00246 -0.00184 -0.00213 -0.00226 -0.00255 -0.00222 -0.00250 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00005 -0.00005 0.00005 0.00003 -0.00008 0.00021 -0.00007 -0.00004 -0.00004 -0.00007 -0.00004 -0.00004 -0.00003 -0.00004 -0.00002 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00005 0.00005 -0.00010 0.00000 0.00004 0.00000 0.00009 -0.00001 -0.00011 -0.00001 0.00003 0.00001 0.00008 0.00001 -0.00011 0.00001 0.00002 -0.00003 -0.00005 0.00006 -0.00002 0.00004 -0.00010 0.00006 -0.00002 -0.00001 0.00004 -0.00002 -0.00003 0.00005 0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00004 -0.00010 -0.00004 -0.00007 -0.00015 0.00001 -0.00006 0.00148 0.00136 0.00138 0.00126 -0.00016 -0.00027 -0.00015 -0.00029 -0.00040 -0.00028 -0.00017 -0.00028 -0.00016 0.00013 0.00007 0.00022 0.00017 0.00013 0.00008 0.00011 0.00018 0.00019 0.00026 0.00010 0.00018 -0.00004 0.00005 0.00008 0.00017 0.00007 0.00015 -0.00005 0.00002 0.00004 -0.00005 -0.00005 -0.00014 0.00005 -0.00001 -0.00002 -0.00009 -0.00002 -0.00006 0.00005 0.00001 -0.00010 -0.00006 -0.00001 0.00003 0.00021 0.00021 -0.00009 -0.00009 0.00010 0.00008 -0.00013 0.00019 -0.00013 0.00000 -0.00009 -0.00013 0.00000 -0.00009 -0.00001 -0.00002 -0.00005 0.00000 -0.00006 0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00005 -0.00009 0.00004 -0.00024 0.00019 -0.00011 0.00023 -0.00010 0.00003 -0.00025 0.00020 -0.00011 0.00024 -0.00010 -0.00002 0.00005 -0.00003 -0.00007 0.00009 -0.00002 0.00006 -0.00007 0.00002 -0.00003 -0.00001 0.00005 -0.00002 -0.00004 0.00006 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00006 0.00003 0.00003 0.00062 0.00083 0.00053 0.00075 0.00051 0.00072 0.00059 0.00081 0.00143 0.00131 0.00134 0.00122 0.00237 0.00263 0.00280 0.00261 0.00287 0.00304 0.00278 0.00304 0.00321 -0.00179 -0.00201 -0.00211 -0.00233 -0.00216 -0.00238 -0.00173 -0.00194 -0.00207 -0.00228 -0.00211 -0.00233 -0.00005 0.00005 0.00007 0.00017 0.00006 0.00015 -0.00006 0.00003 0.00006 -0.00002 -0.00005 -0.00013 0.00006 0.00001 -0.00002 -0.00008 -0.00002 -0.00006 0.00003 0.00000 -0.00010 -0.00007 -0.00002 0.00001 3.43772 3.43772 2.36197 2.36196 2.71453 2.71451 2.72239 2.91159 2.88793 2.08492 2.08521 2.88793 2.08492 2.08521 2.68015 2.68014 2.65478 2.05995 2.65478 2.05995 2.66061 2.66061 2.06361 1.94960 2.16683 2.16676 1.84806 1.97925 1.97837 1.89725 1.89372 1.86480 1.84806 1.97924 1.97837 1.89725 1.89372 1.86480 2.18597 2.20782 1.88939 2.18595 2.20784 1.88939 2.08802 2.08795 2.10722 2.06392 2.11310 2.10597 2.06392 2.11309 2.10598 2.06995 2.06659 2.14664 2.06995 2.06659 2.14664 2.03802 2.12258 2.12258 3.13906 -0.00725 -0.00258 3.13430 3.13897 -0.00729 -0.00258 3.13435 0.58070 -2.56096 -2.56095 0.58058 -0.02215 -2.10099 2.05187 -2.10100 2.10335 -0.02698 2.05187 -0.02697 -2.15730 -3.12791 0.01847 -0.99576 2.15062 1.02609 -2.11072 -3.12784 0.01849 -0.99569 2.15064 1.02616 -2.11069 -3.13971 -0.01934 0.00195 3.12232 -3.13965 -0.01929 0.00188 3.12224 3.14155 -0.00401 0.02108 -3.12447 3.14155 -0.00399 0.02110 -3.12444 3.13973 -0.00188 0.00208 -3.13953 3.13968 -0.00189 0.00205 -3.13952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000016 0.005766 0.001106 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.147490e-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 1 2 3 4 5 5 5 6 6 6 6 7 7 7 10 10 11 11 12 12 13 14 15 13 14 8 9 8 9 10 7 8 16 17 9 18 19 11 12 14 20 13 21 15 15 22 1.8191 1.8191 1.2499 1.2499 1.4364 1.4364 1.4407 1.5406 1.5283 1.1033 1.1035 1.5283 1.1033 1.1035 1.4183 1.4183 1.4049 1.0901 1.4049 1.0901 1.4079 1.4079 1.092 -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 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 8 8 9 7 7 7 8 8 16 6 6 6 9 9 18 3 3 5 4 4 5 5 5 11 10 10 14 10 10 13 1 1 12 2 2 11 13 13 14 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 10 10 8 16 17 16 17 17 9 18 19 18 19 19 5 6 6 5 7 7 11 12 12 14 20 20 13 21 21 12 15 15 11 15 15 14 22 22 111.7016 124.1473 124.1511 105.8841 113.4161 113.3412 108.7104 108.4887 106.8506 105.8843 113.4163 113.341 108.7107 108.4881 106.8507 125.248 126.4959 108.2554 125.2495 126.4947 108.2551 119.6313 119.6348 120.7339 118.2555 121.0727 120.6604 118.2553 121.0732 120.6601 118.5997 118.4092 122.9907 118.5998 118.4093 122.9906 116.7734 121.6133 121.6133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 8 8 10 10 8 8 9 9 8 8 8 16 16 16 17 17 17 7 7 16 16 17 17 6 6 18 18 19 19 5 5 12 12 5 5 11 11 10 10 20 20 10 10 21 21 1 1 12 12 2 2 11 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 3 6 3 6 4 7 4 7 11 12 11 12 9 18 19 9 18 19 9 18 19 3 5 3 5 3 5 4 5 4 5 4 5 14 20 14 20 13 21 13 21 2 15 2 15 1 15 1 15 14 22 14 22 13 22 13 179.8196 -0.4628 -0.1783 179.5393 179.8204 -0.4592 -0.1817 179.5387 33.1894 -146.8078 -146.8083 33.1946 -1.4048 -120.5284 117.4032 -120.5278 120.3486 -1.7198 117.4039 -1.7197 -123.7881 -179.1138 1.1731 -56.9317 123.3552 58.9143 -120.7987 -179.113 1.171 -56.9304 123.3536 58.9156 -120.8004 -179.8894 -1.1112 0.1077 178.8859 -179.8921 -1.1135 0.1108 178.8894 179.9942 -0.2283 1.2108 -179.0117 179.9939 -0.2291 1.21 -179.013 179.8946 -0.1044 0.1172 -179.8818 179.8966 -0.1043 0.1187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 237.01849999999985 AuxInfo=1/0/N:6,7,15,11,12,14,13,10,8,9,2,1,5,3,4/E:(1,2)(4,5)(6,7)(9,10)(11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22ClClO1O1NCCC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s3s5s6;s4s5s7;s5;s10;s10;s1s12;s2s11;s13s14;s6;s6;s7;s7;s11;s12;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.397170 0.000000 6.827480 5.048079 0.000000 5.047417 6.826400 4.652484 0.000000 5.149297 5.149071 2.368687 2.368817 0.000000 7.434106 6.891271 2.388726 3.533933 2.337246 0.000000 6.891400 7.433838 3.534144 2.388666 2.337365 1.510621 0.000000 6.376098 5.467228 1.223670 3.492039 1.389284 1.500872 2.376707 0.000000 5.466952 6.375449 3.492094 1.223614 1.389383 2.376628 1.500954 2.301872 0.000000 4.000211 3.999989 2.990567 2.990649 1.432700 3.721997 3.722089 2.492537 2.492534 0.000000 4.510910 2.703296 2.963585 4.270570 2.448760 4.375233 4.756313 2.972220 3.694565 1.394809 0.000000 2.703455 4.510785 4.270955 2.963371 2.448822 4.756319 4.375283 3.694801 2.972037 1.394899 2.415990 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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 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 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 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 C 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 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 0.74382 1.22404 0.97450 1.00966 1.09059 0.92323 1.79851 1.78856 1.80172 0.22710 0.22787 0.22749 0.87579 0.74964 0.90939 0.83660 0.63634 0.94157 0.74382 1.22404 0.97449 1.00966 1.09059 0.92322 1.79851 1.78856 1.80171 0.22710 0.22787 0.22749 0.87587 0.74966 0.90934 0.83665 0.63627 0.94146 1.13248 0.85918 0.97648 0.84176 1.32233 1.06973 1.00388 0.40200 0.23216 0.32722 1.13248 0.85918 0.97649 0.84172 1.32232 1.06977 1.00386 0.40191 0.23218 0.32718 1.15915 0.83091 0.82845 0.71571 0.98708 1.01730 1.11768 0.12992 0.08993 0.39992 1.17415 0.81419 0.72588 0.62945 0.89296 0.88595 0.95147 0.13285 0.06039 0.26983 1.17415 0.81419 0.72589 0.62943 0.89290 0.88595 0.95150 0.13275 0.06041 0.26988 1.17448 0.81405 0.79646 0.22263 0.91791 0.84921 0.75054 0.10895 0.09357 0.13523 1.17448 0.81405 0.79645 0.22274 0.91793 0.84916 0.75052 0.10892 0.09363 0.13520 1.17430 0.81410 0.76467 0.24689 0.80180 0.96211 0.84298 -0.13786 -0.23769 0.16937 1.17428 0.81400 0.74925 0.53014 0.91639 0.94533 0.79415 0.00149 0.18703 0.21442 1.17428 0.81400 0.74924 0.53018 0.91637 0.94529 0.79417 0.00149 0.18702 0.21448 1.17434 0.81396 0.74948 0.62869 0.92868 0.84332 0.83515 -0.01487 -0.04923 0.23883 1.17434 0.81396 0.74948 0.62864 0.92871 0.84335 0.83513 -0.01479 -0.04918 0.23882 1.17431 0.81401 0.75000 0.51799 0.95638 0.88971 0.79660 0.18031 -0.05832 0.19609 0.51072 0.21851 0.51125 0.22016 0.51071 0.21854 0.51128 0.22011 0.50978 0.19312 0.50979 0.19316 0.51113 0.21074 -2.8128 0.0010 -0.0006 2.8128 -84.6977 -113.9510 -100.8396 -0.0092 0.0017 7.3467 15.1317 -14.1216 -1.0101 -0.0092 0.0017 7.3467 -166.8612 0.0062 0.0152 -27.9199 0.0183 -0.0144 -47.3190 0.0021 0.0089 -13.2579 -3467.6345 -1870.6851 -227.0785 -0.0913 0.0138 -0.0615 -18.6222 0.0418 -66.7912 -979.7132 -656.0416 -349.3616 -8.4471 0.0179 -0.0125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.01849999999985 AuxInfo=1/0/N:6,7,15,11,12,14,13,10,8,9,2,1,5,3,4/E:(1,2)(4,5)(6,7)(9,10)(11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22ClClO1O1NCCC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s3s5s6;s4s5s7;s5;s10;s10;s1s12;s2s11;s13s14;s6;s6;s7;s7;s11;s12;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.549426 0.000000 6.890724 5.053777 0.000000 5.054154 6.890884 4.717505 0.000000 5.248736 5.248686 2.387048 2.387067 0.000000 7.559742 7.075319 2.484025 3.665705 2.402979 0.000000 7.075535 7.559655 3.665703 2.484016 2.402979 1.540649 0.000000 6.505455 5.592146 1.249944 3.574662 1.436413 1.528294 2.449108 0.000000 5.592373 6.505467 3.574654 1.249946 1.436415 2.449113 1.528296 2.377491 0.000000 4.097200 4.097198 2.971429 2.971536 1.440694 3.795831 3.795851 2.542070 2.542117 0.000000 4.627277 2.780153 2.916158 4.271696 2.471356 4.478703 4.817262 3.028533 3.752061 1.418277 0.000000 2.780154 4.627280 4.271596 2.916426 2.471402 4.817328 4.478847 3.752062 3.028703 1.418280 2.465563 0.000000 1.819053 4.076343 5.201458 4.191653 3.743640 6.120950 5.865313 4.917881 4.405605 2.423162 2.808224 1.404878 0.000000 4.076342 1.819054 4.191344 5.201641 3.743611 5.865179 6.120925 4.405435 4.917930 2.423161 1.404877 2.808227 2.398017 0.000000 2.779970 2.779971 5.214758 5.215021 4.284441 6.605641 6.605701 5.227664 5.227780 2.843747 2.471841 2.471843 1.407940 1.407939 0.000000 8.400283 7.347688 2.801742 4.403394 3.155847 1.103289 2.223027 2.152838 3.231887 4.477080 4.928729 5.626480 6.875385 6.333110 7.220396 0.000000 8.043900 7.690236 2.809286 4.375423 3.136635 1.103496 2.222269 2.150116 3.209323 4.455088 5.148652 5.382797 6.677466 6.494371 7.196425 1.772226 0.000000 7.347949 8.400210 4.403397 2.801727 3.155840 2.223030 1.103289 3.231888 2.152844 4.477104 5.626421 4.928888 6.333272 6.875377 7.220482 2.988374 2.416509 0.000000 7.690494 8.043830 4.375419 2.809271 3.136640 2.222266 1.103495 3.209311 2.150111 4.455116 5.382745 5.148816 6.494533 6.677461 7.196510 2.416501 3.004568 1.772226 0.000000 5.717172 2.907402 2.357565 4.786103 2.712060 4.201181 4.822334 2.764936 4.047273 2.189901 1.090077 3.457563 3.898141 2.173439 3.453522 4.442768 4.880365 5.725097 5.318503 0.000000 2.907396 5.717172 4.786079 2.357897 2.712141 4.822495 4.201422 4.047348 2.765180 2.189907 3.457563 1.090074 2.173434 3.898141 3.453519 5.725254 5.318653 4.443028 4.880626 4.366893 0.000000 2.923615 2.923617 6.208360 6.208646 5.376466 7.691267 7.691334 6.295975 6.296102 3.935772 3.461477 3.461478 2.187849 2.187849 1.092025 8.291857 8.267529 8.291955 8.267626 4.354676 4.354672 0.000000 0.5916215 0.3249518 0.2200620 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= 172 173 173 173 173 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 6328 NPrTT= 31709 LenC2= 5573 LenP2D= 18462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.56D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 172 173 173 173 173 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1509.30641630299 -1509.10818146845 0.198234834538 -1509.55173227793 -0.443550809480 -1509.62698211004 -0.075249832110 -1509.66753098580 -0.040548875755 -1509.67253682873 -0.005005842934 -1509.67293615861 -0.000399329875 -1509.67299101602 -0.000054857418 -1509.67299300605 -0.000001990021 -1509.67296463865 0.000028367391 -1509.67296468985 -0.000000051201 -1509.67296463069 0.000000059162 -1509.67296482171 -0.000000191019 -1509.67296484486 -0.000000023144 -1509.67296484525 -0.000000000389 -1509.67296484529 -0.000000000040 -1509.67296484525 0.000000000032 -1509.67296485 17 1.505527898211e+03 -5.846119377372e+03 1.688892317386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 939524096 MDV= 806715948 LenX= 806715948 LenY= 806683107 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10663908e+00 3.91290399e-04 -2.52432923e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.021094277 0.035281086 0.008129639 0.021130702 -0.035337263 -0.008160005 0.027948126 -0.035623495 0.014195253 0.028014961 0.035670630 -0.014201985 0.041039337 0.000054420 0.000029729 -0.013719224 0.001841076 0.005981388 -0.013625709 -0.001863468 -0.005934259 -0.034681704 -0.001707406 -0.000525275 -0.034744514 0.001624158 0.000526310 -0.004601674 0.000066217 -0.000034809 -0.004401767 -0.018834848 -0.008419679 -0.004435580 0.018770236 0.008419866 -0.018934728 -0.030397685 -0.007636349 -0.018933729 0.030495809 0.007689448 0.019873139 -0.000053799 -0.000017225 -0.003055763 -0.004776701 -0.003777989 -0.001270757 -0.008187470 0.001464248 -0.003058046 0.004775695 0.003757181 -0.001286227 0.008196763 -0.001488042 -0.003488511 -0.002944876 0.001496105 -0.003482071 0.002949305 -0.001492321 0.004619460 0.000001615 -0.000001227 0.041039337 0.015989952 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1509.69478154497 -1509.69480739121 -0.000025846236 -1509.69480634993 0.000001041278 -1509.69480762204 -0.000001272113 -1509.69480763690 -0.000000014856 -1509.69480765015 -0.000000013252 -1509.69480765025 -0.000000000095 -1509.69480765027 -0.000000000019 -1509.69480765028 -0.000000000017 -1509.69480765 9 1.504385362504e+03 -5.802547786278e+03 1.667939961031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 939524096 MDV= 806715948 LenX= 806715948 LenY= 806683107 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.715572 -100.715571 -18.784282 -18.784281 -14.091086 -10.046300 -10.046288 -9.989427 -9.988527 -9.988525 -9.946696 -9.946610 -9.942383 -9.938167 -9.938144 -9.194562 -9.194540 -7.020513 -7.020513 -7.006506 -7.006504 -7.006095 -7.006094 -1.007106 -0.989567 -0.908696 -0.839038 -0.802139 -0.785541 -0.750323 -0.699849 -0.688260 -0.657298 -0.614168 -0.593870 -0.554987 -0.525134 -0.480472 -0.480353 -0.458663 -0.456104 -0.424149 -0.420762 -0.412470 -0.407164 -0.397769 -0.396458 -0.382959 -0.381331 -0.374634 -0.366863 -0.352890 -0.327024 -0.324028 -0.309907 -0.284433 -0.278071 -0.271027 -0.258988 -0.237822 -0.237235 -0.233652 -0.091764 -0.084141 -0.064099 -0.046402 -0.031684 -0.002100 0.053209 0.068921 0.079101 0.085662 0.109274 0.118080 0.118313 0.121887 0.135227 0.143194 0.162464 0.166016 0.194090 0.200546 0.204472 0.222751 0.225855 0.229336 0.243899 0.256284 0.268148 0.268962 0.275248 0.290349 0.301925 0.314140 0.316684 0.335824 0.343172 0.347525 0.347904 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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 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 C 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 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 0.74384 1.22401 0.97473 1.01014 1.09051 0.92966 1.79798 1.78818 1.80124 0.22755 0.22842 0.22786 0.86401 0.73823 0.89946 0.86163 0.68304 0.95042 0.74384 1.22401 0.97473 1.01014 1.09051 0.92966 1.79798 1.78818 1.80124 0.22755 0.22842 0.22786 0.86407 0.73816 0.89947 0.86171 0.68295 0.95044 1.13254 0.85914 0.97873 0.85696 1.29609 1.06908 1.00867 0.39706 0.24335 0.34895 1.13254 0.85914 0.97873 0.85696 1.29607 1.06909 1.00867 0.39704 0.24336 0.34896 1.15926 0.83091 0.82741 0.75066 0.96906 0.99750 1.10491 0.13567 0.12770 0.42225 1.17421 0.81422 0.72425 0.65537 0.87579 0.88066 0.94339 0.12355 0.08230 0.24047 1.17421 0.81422 0.72426 0.65537 0.87578 0.88067 0.94339 0.12354 0.08232 0.24047 1.17462 0.81405 0.79870 0.25518 0.90135 0.83349 0.72414 0.09422 0.08377 0.15241 1.17462 0.81405 0.79870 0.25518 0.90136 0.83348 0.72414 0.09423 0.08378 0.15241 1.17437 0.81413 0.76373 0.30012 0.79269 0.94721 0.83598 -0.12632 -0.20096 0.16483 1.17432 0.81403 0.75106 0.54537 0.90788 0.93678 0.79028 -0.00378 0.18358 0.21413 1.17432 0.81403 0.75106 0.54537 0.90787 0.93679 0.79028 -0.00376 0.18362 0.21412 1.17449 0.81395 0.74860 0.66300 0.90896 0.80553 0.82332 -0.05864 -0.03152 0.22849 1.17449 0.81395 0.74860 0.66302 0.90900 0.80549 0.82332 -0.05863 -0.03152 0.22849 1.17435 0.81405 0.75173 0.53474 0.95752 0.87438 0.79588 0.17658 -0.01895 0.19219 0.50598 0.22320 0.50571 0.22259 0.50598 0.22320 0.50571 0.22259 0.50499 0.19127 0.50499 0.19127 0.50643 0.20754 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 Cl Cl O O N C C C C C C C C C C H H H H H H H -0.040905 -0.040905 -0.190552 -0.190545 -0.325323 -0.514225 -0.514223 0.168062 0.168044 0.534233 -0.313649 -0.313690 -0.076179 -0.076213 -0.252484 0.270817 0.271707 0.270820 0.271704 0.303739 0.303736 0.286033 0.00000 -1.63878936e+00 9.12567218e-05 -6.70007338e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1654 0.0002 -0.0002 4.1654 -82.9144 -116.1861 -100.8379 -0.0025 0.0015 5.3462 17.0651 -16.2066 -0.8584 -0.0025 0.0015 5.3462 -192.5707 0.0033 0.0100 -38.2086 0.0068 -0.0013 -53.2037 0.0009 0.0089 -11.9932 -3547.8247 -1942.8245 -269.6179 0.0546 -0.1034 0.1209 -73.1235 -0.1211 -124.0856 -1013.6944 -684.1626 -362.0056 -36.4446 -0.0435 0.0367 0 -1509.6948077 6.83E-9 2.874E-5 12.6874589,-12.0492401,-0.6382188,-0.0018857,0.0011043,3.974784 C01 [X(C10H7Cl2N1O2)] -1.6387894 0.0000913 -0.000067 @ 0.000019065 0.000027789 0.000011860 0.000018996 -0.000027391 -0.000012054 -0.000039400 0.000074763 -0.000016107 -0.000031948 -0.000080587 0.000017180 0.000039440 0.000001266 -0.000002817 0.000045015 -0.000059371 0.000011625 0.000045267 0.000057478 -0.000013895 0.000000918 -0.000067986 0.000025885 0.000002470 0.000073679 -0.000018729 -0.000034027 0.000000001 0.000002706 0.000027231 0.000005716 -0.000005037 0.000020906 -0.000007945 0.000000065 -0.000045482 -0.000041706 -0.000014141 -0.000045416 0.000041667 0.000013355 0.000010155 -0.000000322 0.000000981 -0.000003683 0.000008017 0.000018672 -0.000005374 -0.000008511 -0.000022348 -0.000002796 -0.000008138 -0.000018702 -0.000006229 0.000008609 0.000022352 -0.000002632 0.000003815 -0.000009446 -0.000006799 -0.000001037 0.000008705 -0.000005674 0.000000195 -0.000000108 237.01849999999985 AuxInfo=1/0/N:6,7,15,11,12,14,13,10,8,9,2,1,5,3,4/E:(1,2)(4,5)(6,7)(9,10)(11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22ClClO1O1NCCC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s3s5s6;s4s5s7;s5;s10;s10;s1s12;s2s11;s13s14;s6;s6;s7;s7;s11;s12;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000090363 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H7Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.01849999999985 0 1 AuxInfo=1/0/N:6,7,15,11,12,14,13,10,8,9,2,1,5,3,4/E:(1,2)(4,5)(6,7)(9,10)(11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22ClClO1O1NCCC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s3s5s6;s4s5s7;s5;s10;s10;s1s12;s2s11;s13s14;s6;s6;s7;s7;s11;s12;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26534.inp" -scrdir="/scratch/" chk=000090363-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 000090363 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 16 14 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 14.0030740 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 2 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 (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| 0.000103 0.000036 0.022521 0.005888 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.096148e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1120.5276092417 180 412 180 62 62 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 22 22 22 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 0 237.01849999999985 AuxInfo=1/0/N:6,7,15,11,12,14,13,10,8,9,2,1,5,3,4/E:(1,2)(4,5)(6,7)(9,10)(11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22ClClO1O1NCCC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s3s5s6;s4s5s7;s5;s10;s10;s1s12;s2s11;s13s14;s6;s6;s7;s7;s11;s12;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.549427 0.000000 6.890724 5.053778 0.000000 5.054154 6.890884 4.717506 0.000000 5.248735 5.248687 2.387049 2.387067 0.000000 7.559742 7.075320 2.484026 3.665705 2.402980 0.000000 7.075535 7.559656 3.665704 2.484016 2.402979 1.540649 0.000000 6.505455 5.592146 1.249944 3.574663 1.436414 1.528294 2.449109 0.000000 5.592373 6.505468 3.574654 1.249946 1.436415 2.449113 1.528296 2.377492 0.000000 4.097200 4.097199 2.971429 2.971536 1.440694 3.795831 3.795851 2.542070 2.542117 0.000000 4.627276 2.780154 2.916158 4.271696 2.471356 4.478703 4.817262 3.028533 3.752061 1.418277 0.000000 2.780153 4.627281 4.271596 2.916426 2.471402 4.817328 4.478847 3.752063 3.028704 1.418280 2.465562 0.000000 1.819053 4.076344 5.201458 4.191653 3.743640 6.120949 5.865313 4.917881 4.405606 2.423162 2.808224 1.404877 0.000000 4.076342 1.819054 4.191345 5.201641 3.743611 5.865179 6.120926 4.405435 4.917930 2.423161 1.404877 2.808227 2.398017 0.000000 2.779969 2.779971 5.214759 5.215022 4.284441 6.605642 6.605702 5.227664 5.227781 2.843747 2.471841 2.471843 1.407940 1.407939 0.000000 8.400283 7.347688 2.801743 4.403394 3.155847 1.103289 2.223028 2.152838 3.231887 4.477080 4.928729 5.626480 6.875385 6.333110 7.220396 0.000000 8.043900 7.690237 2.809286 4.375423 3.136635 1.103495 2.222270 2.150116 3.209323 4.455088 5.148652 5.382797 6.677465 6.494371 7.196425 1.772226 0.000000 7.347949 8.400212 4.403398 2.801727 3.155840 2.223030 1.103289 3.231889 2.152844 4.477104 5.626422 4.928888 6.333272 6.875378 7.220482 2.988375 2.416509 0.000000 7.690494 8.043832 4.375419 2.809271 3.136640 2.222267 1.103495 3.209312 2.150111 4.455116 5.382746 5.148816 6.494534 6.677461 7.196511 2.416502 3.004568 1.772227 0.000000 5.717172 2.907403 2.357565 4.786103 2.712060 4.201181 4.822334 2.764936 4.047273 2.189901 1.090077 3.457563 3.898141 2.173440 3.453522 4.442768 4.880364 5.725097 5.318504 0.000000 2.907396 5.717173 4.786079 2.357897 2.712141 4.822495 4.201422 4.047348 2.765181 2.189906 3.457562 1.090073 2.173433 3.898140 3.453518 5.725255 5.318653 4.443029 4.880626 4.366893 0.000000 2.923615 2.923617 6.208360 6.208646 5.376466 7.691267 7.691334 6.295975 6.296102 3.935772 3.461476 3.461478 2.187849 2.187848 1.092025 8.291856 8.267529 8.291956 8.267626 4.354676 4.354671 0.000000 C10H7Cl2NO2 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 0 237.01849999999985 AuxInfo=1/0/N:6,7,15,11,12,14,13,10,8,9,2,1,5,3,4/E:(1,2)(4,5)(6,7)(9,10)(11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22ClClO1O1NCCC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s3s5s6;s4s5s7;s5;s10;s10;s1s12;s2s11;s13s14;s6;s6;s7;s7;s11;s12;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.5916214 0.3249518 0.2200620 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= 6328 NPrTT= 31709 LenC2= 5573 LenP2D= 18462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.56D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 172 173 173 173 173 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1509.34671334974 -1509.04598411292 0.300729236822 -1509.56275177408 -0.516767661160 -1509.65530920416 -0.092557430081 -1509.68862852165 -0.033319317490 -1509.69403800841 -0.005409486759 -1509.69456675473 -0.000528746320 -1509.69463645715 -0.000069702426 -1509.69463825708 -0.000001799924 -1509.69476777007 -0.000129512997 -1509.69476775104 0.000000019029 -1509.69476776919 -0.000000018149 -1509.69476805730 -0.000000288107 -1509.69476809602 -0.000000038722 -1509.69476809662 -0.000000000601 -1509.69476809665 -0.000000000025 -1509.69476809667 -0.000000000023 -1509.69476810 17 1.504385634881e+03 -5.802548119036e+03 1.667940106816e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773221. IVT= 118246 IEndB= 118246 NGot= 402653184 MDV= 269844744 LenX= 269844744 LenY= 269811903 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= 16290 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135661774. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.06D-14 1.45D-09 XBig12= 3.68D+02 8.92D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.06D-14 1.45D-09 XBig12= 1.25D+02 1.97D+00. 66 vectors produced by pass 2 Test12= 1.06D-14 1.45D-09 XBig12= 9.28D-01 1.86D-01. 66 vectors produced by pass 3 Test12= 1.06D-14 1.45D-09 XBig12= 1.12D-03 5.21D-03. 57 vectors produced by pass 4 Test12= 1.06D-14 1.45D-09 XBig12= 3.12D-07 6.96D-05. 13 vectors produced by pass 5 Test12= 1.06D-14 1.45D-09 XBig12= 7.19D-11 1.43D-06. 3 vectors produced by pass 6 Test12= 1.06D-14 1.45D-09 XBig12= 1.92D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 337 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.184 0.000 165.185 -0.001 1.801 68.410 297.310 -0.003 357.361 -0.002 16.665 115.428 (Enter /mnt/data/applications/G09/g09/l716.exe) PT983S 2017-06-16T21:10:54.000+02:00 -100.71557 -100.71557 -18.78428 -18.78428 -14.09110 -10.04630 -10.04629 -9.98942 -9.98852 -9.98852 -9.94669 -9.94660 -9.94238 -9.93816 -9.93814 -9.19456 -9.19454 -7.02051 -7.02051 -7.00650 -7.00650 -7.00609 -7.00609 -1.00711 -0.98957 -0.90870 -0.83904 -0.80214 -0.78554 -0.75032 -0.69985 -0.68826 -0.65730 -0.61417 -0.59387 -0.55499 -0.52513 -0.48047 -0.48035 -0.45866 -0.45611 -0.42415 -0.42076 -0.41247 -0.40716 -0.39777 -0.39646 -0.38296 -0.38133 -0.37463 -0.36686 -0.35289 -0.32702 -0.32402 -0.30991 -0.28443 -0.27807 -0.27103 -0.25899 -0.23782 -0.23724 -0.23365 -0.09177 -0.08414 -0.06410 -0.04640 -0.03168 -0.00210 0.05322 0.06892 0.07910 0.08566 0.10928 0.11809 0.11833 0.12188 0.13523 0.14320 0.16248 0.16602 0.19409 0.20056 0.20447 0.22276 0.22586 0.22935 0.24390 0.25635 0.26816 0.26896 0.27528 0.29037 0.30192 0.31417 0.31673 0.33587 0.34318 0.34752 0.34791 0.35044 0.36000 0.37104 0.38024 0.38135 0.39092 0.40502 0.41806 0.43082 0.45431 0.45776 0.48113 0.49116 0.49411 0.50485 0.50738 0.54839 0.55181 0.58039 0.60380 0.61256 0.62825 0.63098 0.63784 0.67654 0.67891 0.69022 0.69193 0.73190 0.74036 0.74844 0.77531 0.80240 0.80396 0.83857 0.87047 0.88648 0.88725 0.91069 0.92822 0.92867 0.96212 0.99291 0.99635 1.03220 1.04439 1.07460 1.08385 1.11353 1.14834 1.16022 1.24984 1.29016 1.38595 1.40239 1.42841 1.62177 1.65391 5.85886 5.86901 5.88781 5.89624 5.90160 5.90730 8.76223 8.84854 22.23638 22.35786 22.41900 22.49510 22.52783 22.54739 22.62973 22.63093 22.66330 22.75024 31.47337 41.50370 41.51746 217.65704 217.76005 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 Cl Cl O O N C C C C C C C C C C H H H H H H H -0.040933 -0.040934 -0.190585 -0.190579 -0.325432 -0.514172 -0.514170 0.168111 0.168094 0.534361 -0.313648 -0.313689 -0.076125 -0.076158 -0.252515 0.270784 0.271689 0.270787 0.271687 0.303696 0.303693 0.286037 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 Cl Cl O O N C C C C C C C C C C -0.040933 -0.040934 -0.190585 -0.190579 -0.325432 0.028301 0.028304 0.168111 0.168094 0.534361 -0.009952 -0.009996 -0.076125 -0.076158 0.033523 0.00000 1.63876505e+00 6.60898073e-05 5.34598647e-05 1.83183622e+02 -2.61842048e-04 1.65185263e+02 -5.13167901e-04 1.80094801e+00 6.84096778e+01 -8.7163 -5.2932 -3.8629 -0.0023 -0.0021 -0.0017 26.7170 66.6841 67.0732 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 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10.4876 2.9196 1.0783 3.1183 1.1191 7.4688 7.2155 12.0412 12.5922 1.0595 1.0638 1.1030 1.1013 1.0941 1.0929 1.0939 0.0045 0.0123 0.0049 0.0427 0.1196 0.3136 0.1077 0.1073 0.3547 0.5763 0.2877 1.1553 0.8349 0.9580 0.5942 0.7776 0.5755 0.5986 0.7919 2.4480 0.7556 1.1526 0.6835 2.6611 3.6414 0.6092 0.6839 0.6186 0.6691 4.1092 3.3350 3.4481 1.3160 1.4711 1.1042 1.3430 4.3546 0.9564 5.1086 0.9663 1.1479 1.6569 1.4958 4.5850 11.6778 3.4668 1.3144 3.8223 1.3961 10.8024 10.8464 19.0183 21.3911 5.7217 5.7784 6.1611 6.2204 6.5548 6.6307 6.6436 0.0870 6.8998 0.0422 2.9400 4.4240 0.1022 0.4496 0.0381 0.3776 4.1662 0.3678 16.0133 8.2534 7.9162 0.8200 0.0108 0.9129 0.2022 1.6809 24.6626 6.4455 26.1960 41.8226 15.1712 74.1343 10.1019 52.5147 0.0006 11.6849 1.2430 5.4194 8.0131 0.6693 32.5686 30.4538 3.5917 259.4054 5.1041 173.9848 1.0041 1.1326 10.2816 0.0258 214.9887 0.2777 66.5500 4.8077 142.8196 10.4379 91.0805 124.6894 508.9672 3.2014 10.4686 1.4007 0.0165 5.2625 1.7430 6.8661 2.7309 17 17 8 8 7 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