Gaussian 09 GINC-KIMIK2075 CBGUSER 000297173 EM64L-G09RevD.01 21-Apr-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 214.9897999999999 0 1 AuxInfo=1/0/N:8,9,6,7,10,11,12,13,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:21ClClOO1O1CCCCCCC3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s1s8;s2s9s10;s3s4s6;s3s5s7;s6;s7;s8;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5647.inp" -scrdir="/scratch/" chk=000297173.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297173 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 10 11 12 13 12 13 7 8 12 14 9 13 15 10 16 17 11 18 19 11 20 21 1.7985 1.8028 1.4239 1.4131 1.1892 1.1914 1.5456 1.5256 1.5284 1.1265 1.5354 1.533 1.117 1.5223 1.1149 1.116 1.5205 1.1164 1.1132 1.53 1.1186 1.1188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 12 7 7 7 8 8 12 6 6 6 9 9 13 6 6 6 10 10 16 7 7 7 11 11 18 1 1 1 8 8 11 2 2 2 9 9 10 3 3 4 3 3 5 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 8 12 14 12 14 14 9 13 15 13 15 15 10 16 17 16 17 17 11 18 19 18 19 19 8 11 20 11 20 20 9 10 21 10 21 21 4 6 6 5 7 7 111.1071 117.1771 104.0585 108.2187 113.335 107.3311 106.1321 116.0529 103.1174 110.1765 107.2546 109.1236 110.9265 114.3604 109.0067 109.3069 108.6465 109.8422 105.2787 113.2455 110.6501 109.0499 108.4396 110.2015 104.9284 108.8922 107.1121 106.5446 112.6712 110.498 110.8582 108.9237 107.1961 106.3358 112.6049 110.6024 110.9032 118.8668 107.7262 133.2893 119.2709 108.5998 132.1134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 13 13 12 12 8 8 8 12 12 12 14 14 14 7 7 7 12 12 12 14 14 14 7 7 8 8 14 14 6 6 6 13 13 13 15 15 15 6 6 9 9 15 15 6 6 6 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 1 1 1 8 8 8 20 20 20 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 4 6 5 7 9 13 15 9 13 15 9 13 15 10 16 17 10 16 17 10 16 17 3 4 3 4 3 4 11 18 19 11 18 19 11 18 19 3 5 3 5 3 5 1 11 20 1 11 20 1 11 20 2 10 21 2 10 21 2 10 21 2 9 21 2 9 21 2 9 21 -174.7235 8.7058 -174.6749 6.6049 31.8023 148.7343 -92.8187 -94.1832 22.7488 141.1958 153.2369 -89.831 28.616 -35.8158 85.9994 -159.4187 85.4407 -152.7442 -38.1623 -157.7118 -35.8967 78.6852 -19.9854 164.1416 -148.361 35.7659 94.0901 -81.783 -39.4494 82.5405 -162.5375 -154.0546 -32.0647 82.8573 85.7107 -152.2994 -37.3774 -18.6444 162.8606 104.3528 -74.1423 -136.5666 44.9383 -70.8628 47.822 172.441 167.1248 -74.1904 50.4286 52.4521 171.1369 -64.2441 -66.8257 51.9439 176.6528 169.9575 -71.273 53.4359 55.6245 174.394 -60.8971 -177.1202 63.1052 -61.4387 63.1599 -56.6146 178.8415 -61.2614 178.964 54.4202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 5253 NPrTT= 25946 LenC2= 4876 LenP2D= 16560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.97D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00427 0.00498 0.00791 0.00893 0.01499 0.02277 0.02419 0.03306 0.03415 0.03633 0.03881 0.04179 0.04544 0.04885 0.05133 0.05440 0.05517 0.05794 0.06787 0.06963 0.07724 0.08365 0.08540 0.08802 0.09876 0.10413 0.11261 0.13207 0.15988 0.16378 0.16954 0.18962 0.20201 0.22678 0.24783 0.24956 0.26052 0.26843 0.27918 0.28275 0.28923 0.29129 0.29333 0.29960 0.31004 0.31577 0.31700 0.31824 0.31914 0.31987 0.32076 0.32285 0.33232 0.39087 0.41589 0.90152 1.09982 RFO step: Lambda=-3.18310260D-07. 1 2 0.00074219 0.00000035 0.00000185 0.00000183 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.62627 3.62978 2.74331 2.73654 2.32327 2.32759 2.93299 2.92056 2.90273 2.09779 2.94532 2.89297 2.08194 2.89585 2.09040 2.08645 2.88637 2.09348 2.08278 2.89633 2.07783 2.07826 1.91329 2.05620 1.81685 1.88053 2.00910 1.86972 1.81383 1.99004 1.80938 1.95919 1.88381 1.89825 1.91968 2.00978 1.89568 1.90956 1.85790 1.91428 1.87119 1.96575 1.92857 1.90955 1.85817 1.92565 1.87354 1.92723 1.84147 1.80056 1.99482 1.94227 1.94473 1.91182 1.85605 1.80487 1.98177 1.95224 1.94570 2.12075 1.88551 2.27442 2.11836 1.89705 2.26653 -3.06618 0.14401 -3.05542 0.13481 0.62315 2.66670 -1.54544 -1.62560 0.41795 2.48899 2.73893 -1.50071 0.57034 -0.58425 1.49663 -2.74931 1.57056 -2.63174 -0.59450 -2.70559 -0.62471 1.41254 -0.35570 2.86261 -2.63274 0.58557 1.61144 -1.45344 -0.78872 1.28693 -2.93708 -2.78876 -0.71311 1.34607 1.41222 -2.79531 -0.73614 -0.34986 2.84583 1.76667 -1.32082 -2.44796 0.74774 -1.36197 0.71074 2.93250 2.81952 -1.39096 0.83080 0.80061 2.87332 -1.18810 -1.13188 0.94000 -3.12241 3.03504 -1.17627 1.04451 1.00746 3.07934 -0.98307 -2.96454 1.21500 -1.00918 1.19801 -0.90564 -3.12982 -1.02249 -3.12614 0.93287 0.00002 0.00000 -0.00008 0.00018 0.00017 0.00004 0.00005 -0.00006 0.00001 0.00000 -0.00008 -0.00004 0.00001 -0.00002 0.00000 0.00000 0.00007 -0.00005 -0.00001 0.00011 0.00002 0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00004 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00003 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00009 0.00002 -0.00011 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00003 0.00003 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00030 -0.00034 0.00018 -0.00009 0.00021 0.00028 -0.00005 -0.00007 -0.00015 0.00014 -0.00003 -0.00008 0.00004 0.00011 0.00002 -0.00002 0.00023 0.00000 -0.00004 0.00035 0.00011 0.00012 -0.00017 0.00004 0.00003 0.00014 0.00006 -0.00015 -0.00013 0.00004 -0.00004 0.00022 -0.00016 0.00004 -0.00013 0.00012 -0.00034 0.00004 -0.00023 0.00013 0.00028 0.00013 -0.00020 -0.00010 -0.00009 0.00009 0.00017 0.00011 0.00018 -0.00021 0.00010 -0.00014 -0.00005 0.00011 -0.00003 -0.00017 0.00016 -0.00007 -0.00002 -0.00001 0.00007 -0.00008 0.00007 0.00014 -0.00023 0.00005 -0.00012 -0.00039 0.00007 0.00023 0.00004 -0.00003 0.00010 -0.00010 -0.00016 0.00018 -0.00001 -0.00008 -0.00007 -0.00053 -0.00036 0.00007 -0.00039 -0.00022 -0.00016 -0.00062 -0.00045 0.00012 -0.00009 -0.00001 -0.00021 0.00023 0.00003 0.00009 -0.00008 -0.00004 0.00022 0.00005 0.00008 0.00044 0.00027 0.00031 0.00002 0.00051 -0.00003 0.00046 -0.00016 0.00034 -0.00084 -0.00047 -0.00058 -0.00033 0.00005 -0.00006 -0.00059 -0.00022 -0.00033 -0.00077 -0.00063 -0.00058 -0.00054 -0.00040 -0.00035 -0.00074 -0.00060 -0.00055 0.00139 0.00118 0.00116 0.00106 0.00085 0.00084 0.00122 0.00101 0.00100 0.00043 0.00037 -0.00029 0.00045 -0.00002 -0.00017 0.00009 -0.00019 0.00011 -0.00013 -0.00019 -0.00002 -0.00003 -0.00019 -0.00002 -0.00001 0.00001 -0.00011 -0.00001 -0.00003 -0.00008 -0.00005 0.00005 0.00001 0.00002 0.00005 -0.00020 0.00014 -0.00002 0.00028 -0.00007 -0.00011 0.00003 0.00001 -0.00016 -0.00019 0.00013 -0.00001 0.00001 0.00004 0.00003 0.00001 0.00002 -0.00004 -0.00017 0.00012 0.00005 0.00005 -0.00006 -0.00014 0.00006 -0.00006 0.00012 -0.00012 -0.00028 -0.00018 0.00033 0.00005 0.00012 0.00035 -0.00005 -0.00031 0.00002 -0.00011 0.00009 0.00018 0.00023 0.00007 -0.00003 -0.00007 0.00007 -0.00022 0.00016 0.00031 0.00002 0.00016 0.00031 0.00001 -0.00047 -0.00048 -0.00038 -0.00061 -0.00062 -0.00052 -0.00066 -0.00067 -0.00057 -0.00034 -0.00031 -0.00023 -0.00021 -0.00028 -0.00026 0.00090 0.00071 0.00076 0.00080 0.00061 0.00067 0.00097 0.00078 0.00084 -0.00015 -0.00026 0.00016 0.00004 0.00010 -0.00002 0.00041 0.00041 0.00058 0.00035 0.00036 0.00052 0.00029 0.00030 0.00046 -0.00074 -0.00096 -0.00048 -0.00066 -0.00088 -0.00040 -0.00069 -0.00091 -0.00043 0.00010 0.00024 -0.00021 0.00004 0.00017 -0.00028 -0.00004 0.00010 -0.00035 0.00013 0.00004 -0.00012 0.00036 0.00019 0.00011 0.00004 -0.00027 -0.00004 0.00001 -0.00022 -0.00010 0.00001 -0.00008 0.00001 -0.00003 0.00024 -0.00011 -0.00004 0.00031 0.00004 0.00007 -0.00012 0.00006 0.00005 0.00019 -0.00014 -0.00001 -0.00016 0.00032 -0.00010 0.00011 -0.00012 0.00005 -0.00029 -0.00007 -0.00020 0.00003 -0.00022 0.00017 0.00031 0.00014 -0.00018 -0.00013 -0.00026 0.00021 0.00023 0.00017 0.00012 -0.00034 0.00016 -0.00020 0.00007 -0.00001 -0.00031 -0.00035 0.00049 -0.00002 0.00009 0.00035 0.00003 -0.00037 0.00008 0.00004 -0.00014 0.00024 0.00011 -0.00032 0.00003 0.00016 0.00011 -0.00025 0.00026 0.00021 -0.00015 0.00034 0.00029 -0.00007 -0.00053 -0.00101 -0.00074 -0.00054 -0.00102 -0.00074 -0.00082 -0.00130 -0.00102 -0.00022 -0.00040 -0.00023 -0.00042 -0.00005 -0.00023 0.00100 0.00063 0.00072 0.00102 0.00066 0.00075 0.00141 0.00105 0.00114 -0.00014 0.00025 0.00012 0.00051 -0.00006 0.00033 -0.00044 -0.00005 0.00000 0.00002 0.00041 0.00046 -0.00030 0.00008 0.00013 -0.00151 -0.00159 -0.00107 -0.00120 -0.00128 -0.00075 -0.00143 -0.00151 -0.00099 0.00149 0.00142 0.00095 0.00110 0.00103 0.00056 0.00119 0.00111 0.00065 3.62640 3.62981 2.74319 2.73690 2.32346 2.32769 2.93303 2.92029 2.90268 2.09780 2.94510 2.89288 2.08196 2.89576 2.09040 2.08642 2.88661 2.09337 2.08274 2.89664 2.07787 2.07833 1.91317 2.05625 1.81690 1.88072 2.00896 1.86971 1.81367 1.99036 1.80928 1.95930 1.88368 1.89830 1.91938 2.00971 1.89547 1.90960 1.85767 1.91445 1.87149 1.96588 1.92838 1.90941 1.85792 1.92586 1.87377 1.92739 1.84159 1.80022 1.99498 1.94207 1.94480 1.91181 1.85574 1.80452 1.98227 1.95222 1.94580 2.12110 1.88554 2.27405 2.11844 1.89709 2.26639 -3.06594 0.14412 -3.05574 0.13484 0.62331 2.66681 -1.54569 -1.62534 0.41816 2.48884 2.73927 -1.50042 0.57027 -0.58478 1.49562 -2.75005 1.57003 -2.63276 -0.59525 -2.70640 -0.62600 1.41151 -0.35591 2.86221 -2.63297 0.58515 1.61140 -1.45366 -0.78773 1.28757 -2.93635 -2.78774 -0.71245 1.34681 1.41363 -2.79426 -0.73500 -0.35000 2.84608 1.76679 -1.32031 -2.44802 0.74806 -1.36240 0.71069 2.93250 2.81954 -1.39055 0.83126 0.80031 2.87340 -1.18797 -1.13339 0.93841 -3.12347 3.03384 -1.17754 1.04376 1.00603 3.07783 -0.98406 -2.96305 1.21642 -1.00822 1.19911 -0.90461 -3.12925 -1.02131 -3.12503 0.93352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000034 0.003042 0.000742 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.206957e-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 1 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 10 11 12 13 12 13 7 8 12 14 9 13 15 10 16 17 11 18 19 11 20 21 1.9189 1.9208 1.4517 1.4481 1.2294 1.2317 1.5521 1.5455 1.5361 1.1101 1.5586 1.5309 1.1017 1.5324 1.1062 1.1041 1.5274 1.1078 1.1022 1.5327 1.0995 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 12 7 7 7 8 8 12 6 6 6 9 9 13 6 6 6 10 10 16 7 7 7 11 11 18 1 1 1 8 8 11 2 2 2 9 9 10 3 3 4 3 3 5 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 8 12 14 12 14 14 9 13 15 13 15 15 10 16 17 16 17 17 11 18 19 18 19 19 8 11 20 11 20 20 9 10 21 10 21 21 4 6 6 5 7 7 109.6237 117.8115 104.0977 107.7463 115.1127 107.127 103.9247 114.0207 103.6698 112.2535 107.9342 108.7616 109.9894 115.1518 108.6142 109.4098 106.4497 109.6801 107.2111 112.629 110.4987 109.4089 106.4656 110.3314 107.346 110.4219 105.5085 103.1645 114.2946 111.284 111.4246 109.5393 106.3439 103.4116 113.5473 111.8549 111.4805 121.51 108.0317 130.3149 121.3728 108.6932 129.8626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 13 13 12 12 8 8 8 12 12 12 14 14 14 7 7 7 12 12 12 14 14 14 7 7 8 8 14 14 6 6 6 13 13 13 15 15 15 6 6 9 9 15 15 6 6 6 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 1 1 1 8 8 8 20 20 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 4 6 5 7 9 13 15 9 13 15 9 13 15 10 16 17 10 16 17 10 16 17 3 4 3 4 3 4 11 18 19 11 18 19 11 18 19 3 5 3 5 3 5 1 11 20 1 11 20 1 11 20 2 10 21 2 10 21 2 10 21 2 9 21 2 9 21 2 9 -175.6791 8.2512 -175.0626 7.7239 35.704 152.7907 -88.5472 -93.1399 23.9468 142.6089 156.9291 -85.9842 32.6779 -33.4748 85.7507 -157.5238 89.9866 -150.7879 -34.0624 -155.0187 -35.7931 80.9323 -20.3798 164.0155 -150.8447 33.5506 92.329 -83.2757 -45.1904 73.7358 -168.2821 -159.7844 -40.8582 77.1239 80.9142 -160.1596 -42.1775 -20.0455 163.0543 101.2227 -75.6775 -140.2577 42.8421 -78.0351 40.7226 168.0201 161.5464 -79.6959 47.6016 45.8716 164.6293 -68.0732 -64.8519 53.8583 -178.9008 173.8948 -67.3951 59.8458 57.7231 176.4333 -56.3258 -169.8554 69.6144 -57.8215 68.6408 -51.8894 -179.3254 -58.5844 -179.1146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.9897999999999 AuxInfo=1/0/N:8,9,6,7,10,11,12,13,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:21ClClOO1O1CCCCCCC3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s1s8;s2s9s10;s3s4s6;s3s5s7;s6;s7;s8;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.307346 0.000000 3.967116 5.475468 0.000000 3.388286 5.881789 2.253167 0.000000 5.275401 5.447113 2.250092 4.469492 0.000000 3.278868 3.629077 2.385138 2.498564 3.575847 0.000000 3.687888 3.217971 2.393501 3.590080 2.493806 1.545626 0.000000 2.706534 3.126642 3.690878 3.071674 4.933892 1.525585 2.621135 0.000000 3.119485 2.709219 3.296515 4.353645 3.161092 2.613654 1.535443 3.011691 0.000000 1.798542 2.687353 4.230849 3.858445 5.210828 2.561411 2.982923 1.522337 2.537988 0.000000 2.682374 1.802764 4.362882 4.744566 4.638473 2.967280 2.551942 2.540480 1.520515 1.530025 0.000000 3.223817 4.987531 1.423927 1.189199 3.447675 1.528414 2.423365 2.551604 3.333773 3.345892 3.925306 0.000000 4.286761 4.700502 1.413145 3.441162 1.191434 2.411301 1.532959 3.774180 2.470604 4.153840 3.805619 2.339615 0.000000 4.343945 4.087099 2.897467 2.951471 3.940294 1.126463 2.178662 2.149464 3.507068 3.469109 3.854364 2.135820 2.899587 0.000000 4.661150 3.039183 3.254003 4.481482 2.832285 2.197145 1.116950 3.160010 2.174594 3.643272 3.017006 3.319627 2.195601 2.342411 0.000000 3.684236 2.787043 4.529209 4.007275 5.517395 2.162934 3.087337 1.114898 3.543971 2.155417 2.896577 3.454184 4.417618 2.319116 3.249442 0.000000 2.826334 4.159513 4.006231 2.707749 5.627883 2.167682 3.531912 1.116047 3.979038 2.171741 3.496941 2.646591 4.437413 2.606691 4.142258 1.773226 0.000000 2.744475 3.691847 3.068594 4.162041 3.111908 3.073178 2.193841 3.504714 1.116391 2.866416 2.152241 3.285009 2.514990 4.091032 3.069940 4.269772 4.276865 0.000000 4.133270 2.861093 4.014938 5.371077 3.210262 3.530905 2.170879 3.999725 1.113245 3.498461 2.172635 4.295038 2.899372 4.261489 2.363264 4.354294 5.023978 1.768041 0.000000 2.373138 2.895743 5.316512 4.687623 6.313813 3.519178 4.027842 2.182053 3.508702 1.118589 2.193394 4.331477 5.262866 4.283348 4.555692 2.441051 2.549735 3.854956 4.347579 0.000000 2.893595 2.374056 5.156157 5.545488 5.304944 4.024519 3.519673 3.511577 2.181917 2.194099 1.118762 4.811010 4.600104 4.958377 3.991418 3.878303 4.346056 2.457146 2.531310 2.516102 0.000000 0.8428884 0.5710714 0.4310453 -10.05565 -10.05532 -9.99646 -9.99425 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1.02232 1.05103 1.08138 1.09903 1.12327 1.14311 1.18679 1.20955 1.30114 1.35565 1.43998 1.63157 1.66787 1.72163 5.88775 5.89430 5.89915 5.90609 5.92804 5.93377 8.65862 8.78590 22.33824 22.42834 22.45142 22.55219 22.56135 22.61074 22.62657 22.64430 41.47648 41.50903 41.53324 217.53815 217.68322 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71966 -100.71638 -18.83131 -18.79386 -18.79326 -10.05565 -10.05532 -9.99646 -9.99425 -9.96512 -9.96243 -9.94575 -9.94216 -9.20030 -9.19714 -7.02554 -7.02244 -7.01229 -7.01210 -7.00905 -7.00890 -1.07094 -1.02978 -0.97891 -0.86452 -0.80839 -0.79039 -0.73183 -0.69716 -0.64352 -0.61543 -0.59529 -0.54094 -0.51509 -0.50121 -0.46752 -0.45479 -0.44967 -0.44175 -0.41644 -0.41256 -0.40130 -0.39855 -0.39378 -0.38210 -0.37491 -0.35711 -0.33996 -0.33351 -0.32690 -0.30005 -0.29646 -0.28442 -0.27944 -0.27467 -0.27124 -0.24542 -0.08255 -0.05676 -0.04318 0.00266 0.04170 0.05855 0.06295 0.07857 0.09149 0.09876 0.10399 0.11958 0.13085 0.13523 0.14795 0.15933 0.16279 0.16613 0.18116 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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 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74383 1.22403 0.97418 1.01121 1.08435 0.92891 1.79965 1.79783 1.79095 0.22729 0.22758 0.22820 0.88672 0.86212 0.77443 0.86966 0.85004 0.69370 0.74382 1.22405 0.97401 1.01155 1.08125 0.93095 1.79931 1.79784 1.79137 0.22767 0.22772 0.22816 0.87878 0.86086 0.77969 0.89002 0.85873 0.69642 1.13245 0.85914 0.96428 0.87078 1.19374 1.02617 1.19879 0.36760 0.13727 0.43044 1.13248 0.85914 0.98260 0.81993 1.20993 1.10410 1.09059 0.37952 0.18104 0.35234 1.13248 0.85915 0.98176 0.82124 1.18917 1.18904 1.02656 0.31421 0.28599 0.32139 1.17425 0.81409 0.72026 0.62264 0.87938 0.85912 0.91324 0.10973 0.00715 0.15971 1.17425 0.81410 0.72191 0.60518 0.85581 0.90162 0.89347 0.05053 0.11500 0.10844 1.17423 0.81423 0.71845 0.63627 0.85817 0.93488 0.88719 0.06259 0.20906 0.12689 1.17425 0.81419 0.71965 0.63349 0.84533 0.93648 0.89361 0.03353 0.24452 0.13778 1.17443 0.81397 0.72395 0.73697 0.92939 0.84771 0.80203 0.26664 0.07610 0.07227 1.17444 0.81395 0.72305 0.74022 0.89603 0.84524 0.83379 0.14048 0.04095 0.21678 1.17460 0.81387 0.80563 0.25976 0.82597 0.87132 0.76565 0.14206 0.04170 0.14067 1.17457 0.81384 0.80491 0.25413 0.89403 0.80973 0.76579 0.13466 0.06326 0.14282 0.50143 0.20566 0.50546 0.19669 0.50593 0.24546 0.50223 0.22058 0.50432 0.23729 0.50616 0.21628 0.50460 0.16546 0.50444 0.16577 4.4630 1.1031 2.2214 5.1059 -100.5314 -99.9991 -84.3143 -1.9481 -5.5684 -2.6885 -5.5832 -5.0508 10.6340 -1.9481 -5.5684 -2.6885 -59.4367 13.9796 17.5448 -9.9777 -16.7927 9.1843 -32.9177 2.9673 8.4777 -12.7419 -1868.5588 -1166.3563 -483.5879 -63.7164 -70.1158 -59.1545 -54.1102 -21.3729 -60.9091 -544.9817 -375.6781 -260.2370 -23.7914 -12.8619 -7.1691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.9897999999999 AuxInfo=1/0/N:8,9,6,7,10,11,12,13,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:21ClClOO1O1CCCCCCC3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s1s8;s2s9s10;s3s4s6;s3s5s7;s6;s7;s8;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.496105 0.000000 4.363685 5.610638 0.000000 3.671123 6.044619 2.341901 0.000000 5.679348 5.458227 2.339079 4.628267 0.000000 3.510130 3.747266 2.418138 2.512882 3.621716 0.000000 3.946068 3.286822 2.421099 3.633110 2.505574 1.552070 0.000000 2.843020 3.283697 3.770203 3.094351 5.010843 1.545494 2.652505 0.000000 3.260379 2.825749 3.316269 4.360316 3.200110 2.609134 1.558597 3.031316 0.000000 1.918940 2.774059 4.385071 3.967322 5.334980 2.598080 3.027176 1.532416 2.559791 0.000000 2.757573 1.920795 4.435859 4.796584 4.680614 2.982948 2.567901 2.574883 1.527402 1.532672 0.000000 3.546906 5.131467 1.451698 1.229423 3.532884 1.536057 2.435117 2.600586 3.321981 3.460171 3.969281 0.000000 4.653878 4.761010 1.448115 3.531258 1.231705 2.423965 1.530895 3.826359 2.498461 4.261472 3.849040 2.369913 0.000000 4.546392 4.189391 2.874261 2.925070 3.934686 1.110101 2.166003 2.152061 3.505586 3.476558 3.863885 2.100592 2.860560 0.000000 4.857957 3.012782 3.280593 4.532049 2.793564 2.217619 1.101717 3.174227 2.178892 3.620138 2.977325 3.341370 2.170379 2.380751 0.000000 3.782260 2.951590 4.575709 4.003645 5.548665 2.168780 3.106275 1.106191 3.585413 2.128849 2.945943 3.476166 4.434863 2.317993 3.258786 0.000000 2.887193 4.313781 4.068465 2.704872 5.702810 2.177553 3.544332 1.104102 3.954582 2.169544 3.501176 2.682326 4.476214 2.622258 4.156118 1.779178 0.000000 2.795941 3.794628 3.070976 4.071517 3.274823 2.985022 2.205855 3.417109 1.107822 2.824185 2.125896 3.189256 2.599696 4.008004 3.081481 4.210474 4.122350 0.000000 4.220315 2.977146 3.984453 5.358992 3.169346 3.537344 2.187620 4.036112 1.102161 3.507802 2.171990 4.261821 2.875633 4.288848 2.399239 4.434768 5.013368 1.780474 0.000000 2.419172 2.933082 5.457943 4.804153 6.402184 3.537054 4.038585 2.186443 3.514100 1.099540 2.188429 4.441746 5.340186 4.270396 4.487663 2.397593 2.576914 3.811378 4.342414 0.000000 2.906183 2.424639 5.245102 5.606343 5.366752 4.030345 3.532927 3.527084 2.189309 2.189302 1.099768 4.860510 4.660307 4.952270 3.936453 3.901620 4.332495 2.479354 2.514235 2.511781 0.000000 0.7663426 0.5487360 0.4009146 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= 159 159 159 159 159 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5253 NPrTT= 25946 LenC2= 4849 LenP2D= 16399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.06D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1454.35082178482 -1454.18759233290 0.163229451927 -1454.52885749450 -0.341265161603 -1454.54047275941 -0.011615264911 -1454.60701182972 -0.066539070308 -1454.61944341552 -0.012431585797 -1454.62058184131 -0.001138425794 -1454.62064317727 -0.000061335965 -1454.62064583489 -0.000002657610 -1454.62075907256 -0.000113237679 -1454.62075866975 0.000000402812 -1454.62075936703 -0.000000697282 -1454.62075949590 -0.000000128866 -1454.62075954427 -0.000000048367 -1454.62075954651 -0.000000002240 -1454.62075954663 -0.000000000121 -1454.62075954668 -0.000000000048 -1454.62075954667 0.000000000004 -1454.62075955 18 1.450362922044e+03 -5.576971228947e+03 1.601376006632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 402653184 MDV= 315387711 LenX= 315387711 LenY= 315361026 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.75587855e+00 4.34003511e-01 8.73967738e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.009778592 -0.021327688 -0.033407030 0.020358330 0.020284035 0.027190452 -0.010797857 -0.004683837 -0.006920356 -0.004293508 -0.072245024 0.002124045 -0.033713792 0.060870537 -0.021634977 -0.001945351 -0.000560517 0.009353042 -0.005847420 0.010241639 0.015012952 0.008296980 -0.010953978 0.019549434 -0.002963576 0.008723621 -0.019316832 0.021542366 0.005435930 0.021522453 -0.001845045 -0.007832098 -0.029036129 0.004735265 0.053036059 0.004698680 0.030716387 -0.036425193 0.023810938 0.001011479 -0.001668687 -0.010740791 -0.002768938 -0.004846513 -0.007618105 -0.001514776 -0.000401183 -0.006128972 0.000431011 0.006029652 -0.002752778 0.003634048 -0.000227476 0.005363183 0.000846825 -0.005830183 0.001919239 -0.009615621 0.004870956 -0.001113694 -0.006488216 -0.002490050 0.008125245 0.072245024 0.019362611 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1454.63931318078 -1454.63977790991 -0.000464729136 -1454.63978106033 -0.000003150423 -1454.63978170654 -0.000000646209 -1454.63978391536 -0.000002208821 -1454.63985016874 -0.000066253376 -1454.63985031043 -0.000000141691 -1454.63985020830 0.000000102134 -1454.63985041452 -0.000000206218 -1454.63985043768 -0.000000023168 -1454.63985043881 -0.000000001123 -1454.63985043880 0.000000000007 -1454.63985043878 0.000000000015 -1454.63985044 13 1.449598273163e+03 -5.518282882877e+03 1.572513365698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 402653184 MDV= 315387711 LenX= 315387711 LenY= 315361026 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.717236 -100.713244 -18.842829 -18.801940 -18.801612 -10.064189 -10.063707 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0.38712 -0.93172 2.81419 -0.92511 -0.80643 0.81059 -0.29287 0.31091 -0.08009 0.01433 0.07234 -0.09749 -0.00511 0.13186 -0.10325 0.09356 -0.06463 -0.09297 0.15443 0.07270 -0.07836 0.01643 -0.05928 0.05745 0.09081 -0.01728 -0.02860 0.00516 0.01699 -0.01184 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 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22401 0.97439 1.01169 1.08512 0.93132 1.80127 1.79646 1.78932 0.22762 0.22816 0.22879 0.90211 0.83882 0.74780 0.93401 0.86151 0.70909 0.74384 1.22402 0.97429 1.01185 1.08220 0.93447 1.79894 1.79657 1.79166 0.22805 0.22825 0.22863 0.86959 0.83927 0.77737 0.91634 0.86875 0.74783 1.13253 0.85908 0.96788 0.88687 1.18446 1.00356 1.19466 0.36759 0.15680 0.43875 1.13257 0.85907 0.98612 0.84294 1.22232 1.07033 1.07508 0.39717 0.19428 0.36267 1.13257 0.85907 0.98577 0.84365 1.20682 1.14108 1.01919 0.34199 0.27840 0.33916 1.17427 0.81409 0.72150 0.63059 0.87126 0.85611 0.91775 0.11145 0.01070 0.13840 1.17427 0.81410 0.72383 0.61141 0.84881 0.90328 0.89251 0.04146 0.11293 0.12246 1.17424 0.81422 0.72198 0.64060 0.85047 0.94083 0.88738 0.05941 0.19713 0.12406 1.17426 0.81419 0.72291 0.63592 0.83779 0.94838 0.88623 0.03154 0.24149 0.11976 1.17456 0.81394 0.72952 0.74673 0.94119 0.82030 0.76113 0.24129 0.06018 0.09804 1.17457 0.81391 0.72942 0.74628 0.89397 0.81846 0.80830 0.12597 0.03741 0.22172 1.17470 0.81389 0.80641 0.28310 0.81649 0.85638 0.74418 0.14609 0.03216 0.14740 1.17468 0.81384 0.80599 0.28044 0.88193 0.79811 0.74170 0.13108 0.05409 0.15014 0.50736 0.20120 0.50992 0.18642 0.50825 0.24504 0.50476 0.21530 0.50528 0.23971 0.50948 0.21365 0.51060 0.16479 0.50999 0.16481 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O O O C C C C C C C C H H H H H H H H -0.035352 -0.061929 -0.192189 -0.142543 -0.147708 -0.246119 -0.245061 -0.410342 -0.412471 -0.386873 -0.370015 0.179199 0.167989 0.291437 0.303658 0.246710 0.279932 0.255011 0.276864 0.324604 0.325197 0.00000 1.66565427e+00 3.71612040e-01 8.66263044e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2337 0.9445 2.2018 4.8646 -101.6115 -101.7210 -84.4260 -1.6880 -4.6506 -3.7275 -5.6920 -5.8015 11.4935 -1.6880 -4.6506 -3.7275 -65.1232 7.4487 17.4780 -12.1249 -19.0141 8.9573 -36.0009 2.3328 8.2738 -13.9491 -1979.5769 -1264.8036 -507.7231 -48.1032 -39.2268 -39.7838 -78.1816 2.5087 -83.1112 -589.1523 -396.9828 -276.9705 -37.5147 -2.4821 -2.9409 0 -1454.6398504 9.799E-9 6.734E-5 -4.2318734,-4.3132553,8.5451287,-1.2549818,-3.4575906,-2.7713361 C01 [X(C8H8Cl2O3)] 1.6656543 0.371612 0.866263 @ 0.000032818 -0.000030296 -0.000022775 0.000028001 -0.000004298 -0.000010979 0.000010311 -0.000203589 0.000009906 0.000054728 -0.000183178 0.000018598 -0.000002361 0.000040886 -0.000018312 0.000083157 -0.000016779 0.000034752 0.000092235 -0.000022866 -0.000119114 -0.000051119 -0.000067379 -0.000012389 -0.000109214 0.000133592 -0.000002427 -0.000012163 -0.000003641 0.000112471 -0.000041602 -0.000019002 -0.000064239 -0.000138455 0.000226777 -0.000055375 0.000081022 0.000118318 0.000083110 -0.000012375 -0.000031672 -0.000002220 -0.000031845 0.000017720 -0.000000688 0.000001575 0.000036610 -0.000021578 -0.000014080 0.000001251 -0.000004140 0.000017800 0.000011556 0.000046682 -0.000021546 0.000002988 0.000040414 0.000005490 -0.000039741 -0.000003619 0.000027624 0.000032744 -0.000008078 214.9897999999999 AuxInfo=1/0/N:8,9,6,7,10,11,12,13,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:21ClClOO1O1CCCCCCC3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s1s8;s2s9s10;s3s4s6;s3s5s7;s6;s7;s8;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000297173 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H8Cl2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.9897999999999 0 1 AuxInfo=1/0/N:8,9,6,7,10,11,12,13,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:21ClClOO1O1CCCCCCC3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s1s8;s2s9s10;s3s4s6;s3s5s7;s6;s7;s8;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22372.inp" -scrdir="/scratch/" chk=000297173-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 000297173 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000295 0.000107 0.006439 0.002052 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.512381e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1041.5314471841 162 368 162 57 57 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 21 21 21 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 0 214.9897999999999 AuxInfo=1/0/N:8,9,6,7,10,11,12,13,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:21ClClOO1O1CCCCCCC3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s1s8;s2s9s10;s3s4s6;s3s5s7;s6;s7;s8;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.496104 0.000000 4.363685 5.610637 0.000000 3.671124 6.044619 2.341901 0.000000 5.679348 5.458227 2.339079 4.628268 0.000000 3.510130 3.747266 2.418138 2.512883 3.621716 0.000000 3.946067 3.286822 2.421099 3.633109 2.505574 1.552069 0.000000 2.843020 3.283696 3.770203 3.094352 5.010843 1.545495 2.652505 0.000000 3.260379 2.825749 3.316269 4.360316 3.200111 2.609133 1.558597 3.031315 0.000000 1.918940 2.774059 4.385071 3.967322 5.334980 2.598080 3.027176 1.532416 2.559790 0.000000 2.757573 1.920794 4.435859 4.796585 4.680614 2.982948 2.567901 2.574882 1.527402 1.532672 0.000000 3.546906 5.131467 1.451698 1.229423 3.532885 1.536057 2.435117 2.600586 3.321981 3.460171 3.969281 0.000000 4.653878 4.761010 1.448115 3.531258 1.231705 2.423965 1.530896 3.826359 2.498461 4.261472 3.849040 2.369914 0.000000 4.546392 4.189390 2.874261 2.925070 3.934686 1.110101 2.166002 2.152061 3.505586 3.476558 3.863885 2.100592 2.860560 0.000000 4.857956 3.012782 3.280593 4.532049 2.793564 2.217618 1.101717 3.174227 2.178892 3.620138 2.977325 3.341371 2.170378 2.380751 0.000000 3.782260 2.951589 4.575709 4.003645 5.548665 2.168780 3.106275 1.106191 3.585413 2.128849 2.945943 3.476166 4.434863 2.317993 3.258787 0.000000 2.887193 4.313781 4.068466 2.704872 5.702811 2.177553 3.544332 1.104103 3.954582 2.169545 3.501176 2.682326 4.476214 2.622258 4.156118 1.779179 0.000000 2.795941 3.794627 3.070976 4.071517 3.274823 2.985022 2.205854 3.417109 1.107822 2.824184 2.125896 3.189256 2.599695 4.008003 3.081480 4.210474 4.122350 0.000000 4.220315 2.977146 3.984453 5.358992 3.169346 3.537343 2.187620 4.036112 1.102162 3.507802 2.171991 4.261821 2.875633 4.288848 2.399238 4.434769 5.013368 1.780475 0.000000 2.419171 2.933081 5.457942 4.804153 6.402184 3.537053 4.038585 2.186442 3.514099 1.099540 2.188429 4.441746 5.340185 4.270396 4.487663 2.397593 2.576914 3.811378 4.342414 0.000000 2.906184 2.424638 5.245102 5.606343 5.366752 4.030345 3.532926 3.527084 2.189309 2.189302 1.099768 4.860511 4.660307 4.952269 3.936452 3.901620 4.332495 2.479354 2.514235 2.511781 0.000000 C8H8Cl2O3 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 0 214.9897999999999 AuxInfo=1/0/N:8,9,6,7,10,11,12,13,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:21ClClOO1O1CCCCCCC3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s1s8;s2s9s10;s3s4s6;s3s5s7;s6;s7;s8;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.7663427 0.5487360 0.4009146 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= 5253 NPrTT= 25946 LenC2= 4849 LenP2D= 16399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.06D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1454.36642665299 -1454.09810112988 0.268325523110 -1454.52478589357 -0.426684763688 -1454.57287009787 -0.048084204304 -1454.62203866355 -0.049168565680 -1454.63848327868 -0.016444615130 -1454.63986040027 -0.001377121590 -1454.63997475542 -0.000114355150 -1454.63998051352 -0.000005758097 -1454.63998258343 -0.000002069907 -1454.63980644252 0.000176140905 -1454.63980787670 -0.000001434180 -1454.63980650398 0.000001372721 -1454.63980823801 -0.000001734029 -1454.63980827885 -0.000000040836 -1454.63980827999 -0.000000001142 -1454.63980828007 -0.000000000075 -1454.63980828011 -0.000000000042 -1454.63980828009 0.000000000020 -1454.63980828 19 1.449598581975e+03 -5.518283286580e+03 1.572513449141e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 939524096 MDV= 852258359 LenX= 852258359 LenY= 852231674 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337935. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 9.07D-15 1.52D-09 XBig12= 1.85D+02 7.84D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.07D-15 1.52D-09 XBig12= 9.73D+01 2.24D+00. 63 vectors produced by pass 2 Test12= 9.07D-15 1.52D-09 XBig12= 4.90D-01 7.80D-02. 63 vectors produced by pass 3 Test12= 9.07D-15 1.52D-09 XBig12= 4.82D-04 1.87D-03. 52 vectors produced by pass 4 Test12= 9.07D-15 1.52D-09 XBig12= 1.44D-07 3.88D-05. 6 vectors produced by pass 5 Test12= 9.07D-15 1.52D-09 XBig12= 7.88D-12 2.11D-07. 2 vectors produced by pass 6 Test12= 9.07D-15 1.52D-09 XBig12= 1.44D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 312 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.268 7.082 119.565 -9.520 -0.158 89.853 167.149 25.114 242.878 -32.288 -5.770 165.253 (Enter /mnt/data/applications/G09/g09/l716.exe) PT943.900S 2018-04-21T18:01:17.000+02:00 -100.71723 -100.71325 -18.84283 -18.80194 -18.80161 -10.06419 -10.06371 -10.00552 -10.00348 -9.97092 -9.96826 -9.95150 -9.94896 -9.19587 -9.19189 -7.02131 -7.01747 -7.00825 -7.00801 -7.00419 -7.00395 -1.05315 -1.01051 -0.96939 -0.84495 -0.78598 -0.78194 -0.73216 -0.70397 -0.64800 -0.62065 -0.59174 -0.54305 -0.51796 -0.49994 -0.46411 -0.45307 -0.44593 -0.44490 -0.41518 -0.41403 -0.39891 -0.39702 -0.39045 -0.37804 -0.37489 -0.35684 -0.34095 -0.33481 -0.33085 -0.30143 -0.29171 -0.28399 -0.27891 -0.27705 -0.27229 -0.25209 -0.09821 -0.08868 -0.07257 -0.03079 0.03004 0.05373 0.06189 0.07422 0.08534 0.09221 0.09770 0.11678 0.12316 0.13242 0.13526 0.15153 0.16122 0.16425 0.17832 0.18097 0.20257 0.22355 0.23575 0.24134 0.25491 0.26516 0.27433 0.29261 0.30764 0.32737 0.32810 0.34119 0.34909 0.35282 0.35788 0.38157 0.39079 0.40691 0.42123 0.42571 0.43469 0.44868 0.47556 0.48668 0.50843 0.52489 0.53847 0.59228 0.59867 0.62457 0.63313 0.65500 0.69115 0.69558 0.70748 0.71240 0.74530 0.76368 0.77671 0.78420 0.80144 0.83253 0.85218 0.87073 0.87956 0.89798 0.90588 0.96165 0.97525 0.99559 1.02117 1.03879 1.08433 1.09036 1.12228 1.15395 1.17825 1.19736 1.27429 1.33579 1.42564 1.61630 1.66400 1.70522 5.88757 5.89189 5.89667 5.90846 5.91777 5.92154 8.61888 8.73633 22.32309 22.41195 22.44314 22.54494 22.55382 22.60482 22.61506 22.63227 41.46336 41.50159 41.51730 217.48758 217.61936 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 Cl Cl O O O C C C C C C C C H H H H H H H H -0.035398 -0.061964 -0.192186 -0.142529 -0.147713 -0.245934 -0.245411 -0.410620 -0.412329 -0.386676 -0.369801 0.179152 0.168035 0.291442 0.303742 0.246744 0.279956 0.254967 0.276837 0.324568 0.325117 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl O O O C C C C C C C C -0.035398 -0.061964 -0.192186 -0.142529 -0.147713 0.045508 0.058331 0.116081 0.119475 -0.062108 -0.044684 0.179152 0.168035 0.00000 -1.72907919e+00 -3.18407975e-01 7.55977466e-01 1.05267565e+02 7.08160728e+00 1.19564683e+02 -9.52010415e+00 -1.58136697e-01 8.98532995e+01 -25.7794 -8.1813 -0.0003 0.0026 0.0030 5.3920 50.3877 69.6972 117.7018 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 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 50.2624 69.6630 117.7002 137.3949 148.5323 193.0663 213.6816 266.7633 320.1430 337.4625 350.6162 429.7996 487.9424 517.8626 564.9188 574.3361 606.7117 633.0939 673.3689 703.6342 714.4317 804.6592 820.6329 839.7801 871.1925 915.5969 950.1717 998.3803 1019.1906 1081.2444 1104.8930 1117.7697 1157.3005 1181.6746 1182.4006 1217.5811 1229.6376 1244.2127 1257.3087 1295.3858 1321.1511 1330.9797 1348.6189 1358.0469 1369.9577 1448.7178 1451.5114 1706.5804 1775.9721 2976.8045 3003.0744 3013.5469 3069.1583 3074.3862 3090.2545 3098.8218 3108.4643 13.8844 12.5139 10.9220 14.8300 11.9016 7.2015 5.3084 6.9100 2.7975 2.2500 9.9397 6.8493 6.4174 5.0336 6.1571 6.2445 6.2049 4.5526 5.8005 6.0261 4.7326 4.9857 4.1200 4.7092 2.7033 3.4531 2.4947 2.2729 2.7124 1.8954 2.2486 3.4211 1.2687 1.3556 1.2624 1.2693 1.3705 1.1902 1.8980 1.5571 1.3659 1.6235 1.4913 1.3912 1.4211 1.0722 1.0806 12.7431 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