Gaussian 09 GINC-KIMIK2028 CBGUSER 000269420 EM64L-G09RevD.01 28-Feb-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 283.08689999999984 0 1 AuxInfo=1/0/N:17,16,15,13,11,14,8,7,10,12,9,1,2,5,6,4,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:25ClClSOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s3;s3;s3;;s7;s4s7;s1s8;s7;s2s9;s8;s10s12;s11;s13s15;s3;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-963.inp" -scrdir="/scratch/" chk=000269420.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 35 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 3 4 7 7 7 8 8 9 10 11 11 12 13 13 14 15 15 16 17 17 17 10 12 4 5 6 17 9 8 9 11 10 13 12 14 15 18 14 16 19 20 16 21 22 23 24 25 1.7229 1.7134 1.7334 1.4336 1.4292 1.7275 1.3669 1.423 1.4396 1.4271 1.4347 1.4281 1.3829 1.3726 1.3735 1.097 1.4191 1.3746 1.0909 1.0926 1.4227 1.0901 1.0902 1.1048 1.1014 1.1061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 8 8 9 7 7 10 4 4 7 1 1 8 7 7 15 2 2 9 8 8 16 10 10 12 11 11 16 13 13 15 3 3 3 23 23 24 3 3 3 3 3 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 5 6 17 6 17 17 9 9 11 11 10 13 13 7 12 12 8 14 14 15 18 18 9 14 14 16 19 19 12 20 20 16 21 21 15 22 22 23 24 25 24 25 25 104.2614 107.385 96.4195 121.1388 111.7743 112.353 120.9576 118.3182 119.3948 122.2831 118.3003 118.9476 122.7509 120.793 117.8825 121.1073 118.9407 118.2889 122.7698 120.3725 119.0213 120.6061 120.2992 118.87 120.8281 120.413 119.5328 120.0541 118.6604 121.904 119.4352 120.3191 120.6377 119.0431 120.546 120.6293 118.8248 113.2557 113.8864 112.9621 105.5657 104.7906 105.5603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 17 4 4 4 5 5 5 6 6 6 3 3 9 9 11 11 8 8 11 11 8 8 9 9 7 7 13 13 7 7 10 10 4 4 7 7 1 1 8 8 7 7 18 18 2 2 9 9 8 8 19 19 11 11 21 21 3 3 3 3 3 3 3 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 4 4 4 17 17 17 17 17 17 17 17 17 9 9 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 9 9 9 23 24 25 23 24 25 23 24 25 7 12 10 13 10 13 4 12 4 12 15 18 15 18 1 14 1 14 16 19 16 19 2 14 2 14 12 20 12 20 16 21 16 21 10 20 10 20 15 22 15 22 13 22 13 22 -98.4304 31.263 147.1283 59.6297 -179.7231 -59.3079 -48.5434 72.1038 -167.4811 171.4299 -67.9229 52.4923 78.9722 -106.3246 -0.6475 179.7255 178.6437 -0.9833 175.9739 1.4426 -3.2956 -177.8269 0.7866 -179.2163 -179.9515 0.0456 179.8929 -0.4034 -0.4952 179.2086 0.5244 -179.4584 -179.0851 0.9321 3.5253 -175.8784 178.211 -1.1927 -179.6104 0.132 0.684 -179.5736 -0.1122 179.7926 179.8907 -0.2045 -179.2908 0.9604 0.1214 -179.6275 0.1498 -179.9008 -179.8675 0.0819 -0.3633 179.6865 179.7304 -0.2199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 137 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 41994 LenC2= 7435 LenP2D= 23626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.14D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00694 0.00847 0.01515 0.01688 0.01709 0.01731 0.01902 0.01939 0.01972 0.01981 0.02053 0.02088 0.02102 0.02114 0.02131 0.02178 0.02256 0.02264 0.02502 0.05404 0.06844 0.07005 0.08754 0.14647 0.15513 0.15708 0.15998 0.16000 0.16001 0.16005 0.16017 0.16224 0.17980 0.21791 0.22059 0.22602 0.23913 0.24584 0.24740 0.24897 0.24995 0.25110 0.25323 0.25860 0.27971 0.30395 0.33022 0.33172 0.33605 0.34026 0.34153 0.34563 0.34714 0.34799 0.34871 0.37132 0.38332 0.39280 0.39627 0.41014 0.41721 0.43902 0.47299 0.48341 0.49295 0.50142 0.52392 0.61947 1.04551 RFO step: Lambda=-9.59342010D-08. 1 2 3 0.00130372 0.00000127 0.00000000 0.00000120 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.43339 3.41414 4.07935 3.08141 3.08183 3.60242 2.54486 2.73568 2.75891 2.69367 2.71255 2.70367 2.68769 2.64190 2.64648 2.06702 2.67196 2.64225 2.06733 2.06407 2.69641 2.06895 2.06902 2.07456 2.07716 2.07403 1.96264 1.89006 1.64419 2.10427 1.89457 1.91227 1.99765 2.10637 2.08178 2.09499 2.04531 2.08000 2.15787 2.10314 2.12337 2.05613 2.09034 2.04381 2.14901 2.10165 2.06959 2.11194 2.08603 2.06047 2.13640 2.10085 2.07742 2.10491 2.07234 2.10981 2.10101 2.10121 2.09188 2.09010 2.10083 2.09269 2.08967 1.84304 1.85835 1.83658 1.96954 1.96116 1.98099 -1.97639 0.39263 2.35101 1.02130 3.11908 -1.05637 -0.99242 1.10536 -3.07009 2.96051 -1.22490 0.88283 1.56271 -1.61532 0.00529 -3.14057 -3.12605 0.01127 3.07316 -0.03336 -0.07875 3.09791 -0.00470 3.14026 -3.13611 0.00885 -3.13835 0.01224 0.00772 -3.12488 -0.01045 3.13496 3.12658 -0.01119 0.05607 -3.05968 -3.12102 0.04642 -3.13337 0.00104 -0.00055 3.13386 -0.00288 3.13829 3.13527 -0.00675 3.13696 0.00251 -0.03012 3.11861 0.00296 -3.13737 3.14067 0.00035 0.00383 -3.13902 -3.13733 0.00300 -0.00007 -0.00002 -0.00002 0.00010 0.00007 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00009 0.00003 -0.00005 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 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 -0.00001 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 -0.00012 -0.00012 0.00071 0.00018 0.00013 0.00015 -0.00012 -0.00006 0.00007 0.00001 0.00010 0.00003 0.00013 0.00003 0.00005 -0.00001 0.00002 0.00005 0.00001 0.00004 0.00005 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00091 -0.00074 -0.00023 0.00011 -0.00016 0.00002 -0.00030 0.00012 0.00004 -0.00016 0.00005 -0.00001 -0.00004 0.00000 0.00009 -0.00009 0.00012 0.00011 -0.00022 0.00000 -0.00001 0.00001 0.00009 0.00002 -0.00011 0.00001 -0.00002 0.00000 0.00025 -0.00010 -0.00015 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00027 0.00001 -0.00025 0.00021 -0.00003 0.00026 -0.00078 -0.00049 -0.00072 0.00096 0.00107 0.00125 0.00011 0.00022 0.00040 0.00007 0.00018 0.00036 0.00069 0.00079 -0.00003 -0.00001 -0.00011 -0.00009 0.00015 0.00005 0.00023 0.00013 0.00008 0.00010 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00006 0.00002 -0.00012 -0.00014 -0.00002 -0.00004 -0.00001 -0.00007 0.00002 -0.00004 -0.00002 0.00001 -0.00004 -0.00001 -0.00002 0.00004 0.00000 0.00007 0.00003 -0.00001 0.00006 0.00003 -0.00003 0.00000 -0.00006 -0.00003 -0.00020 -0.00006 -0.00025 0.00008 0.00005 -0.00001 0.00004 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00026 -0.00029 0.00033 -0.00004 -0.00014 -0.00005 -0.00006 -0.00002 -0.00004 0.00006 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00010 0.00017 -0.00010 0.00000 -0.00006 0.00015 0.00007 0.00008 0.00095 0.00085 0.00081 0.00056 0.00046 0.00042 0.00076 0.00066 0.00062 0.00008 0.00035 0.00004 -0.00003 0.00004 -0.00003 0.00022 -0.00004 0.00022 -0.00004 -0.00005 0.00002 -0.00005 0.00002 -0.00018 0.00000 -0.00012 0.00007 0.00006 0.00006 -0.00001 -0.00001 -0.00021 -0.00026 0.00005 0.00001 0.00015 0.00014 -0.00003 -0.00004 0.00009 0.00005 0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00006 -0.00006 -0.00001 -0.00002 -0.00032 -0.00018 0.00046 0.00026 0.00018 0.00014 -0.00007 -0.00007 0.00006 0.00003 0.00011 0.00003 0.00010 0.00004 0.00003 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00118 -0.00102 0.00010 0.00008 -0.00030 -0.00004 -0.00036 0.00010 0.00000 -0.00010 0.00007 0.00001 -0.00007 0.00001 0.00007 -0.00007 0.00010 0.00013 -0.00023 0.00001 -0.00005 0.00003 0.00009 0.00002 -0.00011 0.00001 -0.00001 -0.00001 0.00024 -0.00009 -0.00015 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00014 -0.00010 -0.00009 0.00011 -0.00004 0.00020 -0.00063 -0.00042 -0.00064 0.00191 0.00192 0.00206 0.00067 0.00068 0.00082 0.00084 0.00084 0.00098 0.00077 0.00114 0.00001 -0.00004 -0.00007 -0.00011 0.00037 0.00001 0.00045 0.00009 0.00003 0.00012 -0.00005 0.00004 -0.00016 -0.00001 -0.00011 0.00004 0.00010 0.00005 0.00005 0.00001 -0.00033 -0.00040 0.00003 -0.00004 0.00014 0.00007 -0.00001 -0.00008 0.00007 0.00006 -0.00002 -0.00004 -0.00003 0.00003 0.00003 0.00010 0.00000 -0.00002 0.00005 0.00002 -0.00009 -0.00007 -0.00007 -0.00005 3.43306 3.41395 4.07981 3.08168 3.08201 3.60256 2.54479 2.73561 2.75897 2.69370 2.71266 2.70371 2.68780 2.64194 2.64650 2.06701 2.67197 2.64228 2.06734 2.06410 2.69644 2.06896 2.06903 2.07457 2.07714 2.07402 1.96382 1.88904 1.64429 2.10435 1.89427 1.91223 1.99729 2.10647 2.08178 2.09489 2.04537 2.08001 2.15780 2.10315 2.12343 2.05606 2.09044 2.04393 2.14878 2.10167 2.06954 2.11197 2.08613 2.06049 2.13629 2.10086 2.07742 2.10490 2.07258 2.10972 2.10086 2.10119 2.09190 2.09010 2.10081 2.09270 2.08968 1.84290 1.85825 1.83649 1.96965 1.96112 1.98119 -1.97702 0.39221 2.35037 1.02322 3.12100 -1.05431 -0.99175 1.10604 -3.06927 2.96134 -1.22405 0.88382 1.56349 -1.61417 0.00530 -3.14060 -3.12612 0.01116 3.07353 -0.03335 -0.07830 3.09800 -0.00467 3.14038 -3.13616 0.00889 -3.13851 0.01223 0.00760 -3.12484 -0.01035 3.13501 3.12663 -0.01119 0.05573 -3.06008 -3.12099 0.04638 -3.13323 0.00111 -0.00056 3.13379 -0.00280 3.13835 3.13525 -0.00679 3.13693 0.00254 -0.03009 3.11871 0.00296 -3.13739 3.14072 0.00037 0.00374 -3.13909 -3.13741 0.00295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000019 0.005621 0.001304 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.598469e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 3 4 7 7 7 8 8 9 10 11 11 12 13 13 14 15 15 16 17 17 17 10 12 4 5 6 17 9 8 9 11 10 13 12 14 15 18 14 16 19 20 16 21 22 23 24 25 1.8169 1.8067 2.1587 1.6306 1.6308 1.9063 1.3467 1.4477 1.46 1.4254 1.4354 1.4307 1.4223 1.398 1.4005 1.0938 1.4139 1.3982 1.094 1.0923 1.4269 1.0948 1.0949 1.0978 1.0992 1.0975 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 4 4 5 5 6 3 8 8 9 7 7 10 4 4 7 1 1 8 7 7 15 2 2 9 8 8 16 10 10 12 11 11 16 13 13 15 3 3 3 23 23 24 3 3 3 3 3 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 5 6 17 6 17 17 9 9 11 11 10 13 13 7 12 12 8 14 14 15 18 18 9 14 14 16 19 19 12 20 20 16 21 21 15 22 22 23 24 25 24 25 25 112.4511 108.2925 94.2052 120.566 108.5509 109.5648 114.4567 120.6861 119.2772 120.0341 117.1874 119.1752 123.6368 120.5009 121.66 117.8075 119.7676 117.1014 123.1291 120.4158 118.5787 121.0053 119.521 118.0562 122.4069 120.3697 119.0276 120.6023 118.7362 120.8832 120.3793 120.3902 119.8557 119.7541 120.3686 119.902 119.7293 105.5981 106.4754 105.2285 112.8463 112.3661 113.5024 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 5 6 17 4 4 4 5 5 5 6 6 6 3 3 9 9 11 11 8 8 11 11 8 8 9 9 7 7 13 13 7 7 10 10 4 4 7 7 1 1 8 8 7 7 18 18 2 2 9 9 8 8 19 19 11 11 21 3 3 3 3 3 3 3 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 4 4 4 17 17 17 17 17 17 17 17 17 9 9 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 9 9 9 23 24 25 23 24 25 23 24 25 7 12 10 13 10 13 4 12 4 12 15 18 15 18 1 14 1 14 16 19 16 19 2 14 2 14 12 20 12 20 16 21 16 21 10 20 10 20 15 22 15 22 13 22 13 -113.2386 22.4963 134.7032 58.5164 178.7104 -60.5254 -56.8615 63.3325 -175.9033 169.6246 -70.1815 50.5827 89.5369 -92.5509 0.3033 -179.9412 -179.1096 0.6458 176.0794 -1.9116 -4.5121 177.4969 -0.269 179.9237 -179.6859 0.5068 -179.8143 0.7011 0.4421 -179.0425 -0.5988 179.62 179.1399 -0.6413 3.2123 -175.3065 -178.8214 2.6598 -179.5289 0.0598 -0.0315 179.5572 -0.1648 179.8108 179.6378 -0.3866 179.7346 0.1438 -1.7259 178.6833 0.1696 -179.758 179.9474 0.0198 0.2196 -179.8528 -179.7561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.08689999999984 AuxInfo=1/0/N:17,16,15,13,11,14,8,7,10,12,9,1,2,5,6,4,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:25ClClSOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s3;s3;s3;;s7;s4s7;s1s8;s7;s2s9;s8;s10s12;s11;s13s15;s3;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.354461 0.000000 6.993515 3.921586 0.000000 5.872527 2.900446 1.733366 0.000000 7.542756 5.181368 1.433554 2.506774 0.000000 6.611222 3.844170 1.429227 2.554931 2.493344 0.000000 4.035178 4.037300 3.465390 2.440440 3.654790 3.675704 0.000000 2.723782 4.543342 4.762132 3.715308 5.019139 4.700560 1.422994 0.000000 4.508893 2.690549 2.703805 1.366900 3.400600 2.949737 1.439626 2.457843 0.000000 1.722857 3.969077 5.312967 4.150241 5.894684 5.056986 2.453411 1.434738 2.786145 0.000000 5.183423 5.198521 3.521877 2.902616 3.126623 4.007196 1.427129 2.460719 2.510753 3.760709 0.000000 3.983164 1.713433 3.628439 2.355576 4.608741 3.542596 2.458037 2.830099 1.382874 2.401314 3.770610 0.000000 3.056443 5.971260 5.783875 4.894654 5.754910 5.739395 2.455885 1.428053 3.762831 2.512897 2.814743 4.258047 0.000000 2.663400 2.701424 4.887940 3.666158 5.757177 4.605000 2.854031 2.464619 2.436705 1.372599 4.280784 1.419097 3.774990 0.000000 5.337548 6.434561 4.787943 4.274938 4.197540 5.157808 2.430110 2.820624 3.758337 4.254551 1.373510 4.887941 2.429336 5.104173 0.000000 4.429319 6.763868 5.791575 5.110230 5.422190 5.924984 2.813322 2.432358 4.252453 3.759314 2.425636 5.084883 1.374610 4.896848 1.422746 0.000000 8.220641 4.050190 1.727488 2.580378 2.622323 2.627711 4.880351 6.171463 3.823098 6.525242 5.014988 4.429113 7.304309 5.823576 6.326201 7.365843 0.000000 6.161505 5.282168 2.912400 2.576375 2.229850 3.710299 2.181501 3.449494 2.740367 4.632519 1.096951 4.116734 3.911680 4.916083 2.150355 3.426738 4.292602 0.000000 2.618043 6.584210 6.775621 5.855125 6.814706 6.617224 3.444077 2.182935 4.637587 2.754077 3.905618 4.896167 1.090900 4.122673 3.420201 2.140475 8.282547 5.002560 0.000000 2.828640 2.837008 5.712066 4.529099 6.702190 5.325896 3.946456 3.462360 3.417024 2.159376 5.373220 2.175201 4.670357 1.092580 6.174678 5.877327 6.472460 5.988993 4.839213 0.000000 6.388884 7.341175 5.245811 4.945337 4.378801 5.729652 3.425074 3.910489 4.651819 5.344567 2.144962 5.866770 3.404657 6.172363 1.090095 2.172180 6.734282 2.487535 4.304010 7.249379 0.000000 5.038004 7.841136 6.782918 6.174031 6.299496 6.901301 3.903228 3.427154 5.342517 4.654434 3.400208 6.152610 2.145921 5.873924 2.169854 1.090164 8.375320 4.310900 2.476378 6.806810 2.477559 0.000000 8.627438 4.472096 2.389959 2.790553 2.877317 3.572144 5.139594 6.484143 4.144534 6.911742 5.142417 4.834341 7.574608 6.246194 6.434446 7.551376 1.104798 4.318700 8.583506 6.923297 6.763576 8.541756 0.000000 9.138705 4.958419 2.395467 3.613122 3.046470 3.023753 5.793690 7.083236 4.809846 7.462764 5.820552 5.406567 8.165291 6.772465 7.069994 8.156848 1.101428 5.037144 9.148675 7.393424 7.384955 9.130074 1.756927 0.000000 8.040492 3.339839 2.387180 2.783724 3.563315 2.906717 5.124115 6.286864 3.859093 6.395379 5.538103 4.112175 7.543967 5.494881 6.894185 7.795634 1.106124 4.969949 8.450858 5.983717 7.430772 8.848067 1.751580 1.757922 0.000000 0.5304181 0.2772766 0.1942343 -18.78132 -9.98462 -9.97614 -9.97579 -9.95829 -9.93744 -9.93710 -9.93315 -9.91555 -9.91491 -9.91407 -9.91141 -9.20514 -9.20054 -7.96202 -7.03063 -7.02579 -7.01702 -7.01627 -7.01249 -7.01179 -5.98183 -5.97891 -5.97724 -1.13722 -1.00804 -0.99714 -0.85510 -0.83235 -0.80028 -0.77797 -0.75052 -0.70520 -0.69170 -0.67145 -0.61395 -0.58766 -0.57315 -0.55072 -0.52851 -0.49488 -0.48384 -0.47204 -0.45861 -0.45363 -0.42808 -0.42120 -0.41394 -0.40491 -0.40155 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207 208 209 210 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72411 -100.71930 -88.35913 -18.81286 -18.78421 -18.78132 -9.98462 -9.97614 -9.97579 -9.95829 -9.93744 -9.93710 -9.93315 -9.91555 -9.91491 -9.91407 -9.91141 -9.20514 -9.20054 -7.96202 -7.03063 -7.02579 -7.01702 -7.01627 -7.01249 -7.01179 -5.98183 -5.97891 -5.97724 -1.13722 -1.00804 -0.99714 -0.85510 -0.83235 -0.80028 -0.77797 -0.75052 -0.70520 -0.69170 -0.67145 -0.61395 -0.58766 -0.57315 -0.55072 -0.52851 -0.49488 -0.48384 -0.47204 -0.45861 -0.45363 -0.42808 -0.42120 -0.41394 -0.40491 -0.40155 -0.39826 -0.39506 -0.38538 -0.37066 -0.34917 -0.33712 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209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74381 1.22404 0.97448 1.00949 1.08996 0.91963 1.78791 1.79975 1.80131 0.22795 0.22703 0.22749 0.74089 0.89126 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0.85803 0.90570 0.85135 0.08112 0.03605 0.24860 1.17434 0.81399 0.75279 0.53451 0.92749 0.93481 0.77010 0.15251 0.09637 0.23512 1.17431 0.81402 0.74853 0.50268 0.88677 0.95421 0.80252 0.03156 0.16049 0.20312 1.17438 0.81410 0.75617 0.52976 0.90992 0.95308 0.75817 -0.01552 0.16146 0.22239 1.17439 0.81411 0.75638 0.52249 0.92245 0.93722 0.76095 0.09541 0.01943 0.22667 1.17404 0.81429 0.73166 0.77039 0.87123 0.98197 0.95486 0.12272 0.20492 0.18558 0.50729 0.19503 0.51376 0.22442 0.50811 0.21451 0.51755 0.24115 0.51792 0.24535 0.49302 0.21071 0.49577 0.20939 0.49213 0.20954 1.9634 0.0571 -1.7946 2.6606 -93.5857 -117.6985 -126.2490 -5.2038 -7.9390 -0.4416 18.9253 -5.1874 -13.7379 -5.2038 -7.9390 -0.4416 80.4343 29.0224 15.5677 -40.7973 33.4428 -9.2793 -12.5997 10.7448 5.7769 -5.6425 -3478.7622 -2207.2958 -373.7634 -200.2738 10.0700 -281.3318 -87.8817 109.5365 -89.5216 -1090.9891 -784.3658 -459.5588 -18.1707 32.2744 -45.4631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.08689999999984 AuxInfo=1/0/N:16,15,13,11,14,8,7,10,12,9,1,2,4;17,5,6,3/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1;2.1,3.1,4.3/rA:25ClClS3O1O1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3;s3;;s7;s4s7;s1s8;s7;s2s9;s8;s10s12;s11;s13s15;s3;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.499530 0.000000 7.251793 4.036640 0.000000 6.009425 3.050153 2.158700 0.000000 8.241999 5.599843 1.630614 3.163453 0.000000 6.697588 3.906512 1.630835 3.086995 2.832518 0.000000 4.147380 4.142482 3.780531 2.437378 4.414299 4.009795 0.000000 2.819766 4.668897 5.035380 3.753138 5.735313 4.917105 1.447661 0.000000 4.664736 2.796288 2.980039 1.346684 4.047256 3.288397 1.459954 2.526735 0.000000 1.816870 4.070968 5.511273 4.193870 6.522654 5.141745 2.460701 1.435421 2.848662 0.000000 5.298491 5.294370 3.854817 2.859418 3.929349 4.405459 1.425431 2.479086 2.499305 3.767529 0.000000 4.074982 1.806683 3.802657 2.418065 5.151398 3.666909 2.468124 2.862571 1.422266 2.419601 3.775626 0.000000 3.153705 6.099405 6.054721 4.918951 6.467879 5.952234 2.482344 1.430722 3.824503 2.526378 2.842239 4.292971 0.000000 2.751333 2.768814 5.032077 3.714908 6.305591 4.628339 2.863355 2.491673 2.485473 1.398033 4.288613 1.413942 3.811881 0.000000 5.459245 6.560539 5.100477 4.259330 4.934981 5.516209 2.452431 2.842937 3.783933 4.276807 1.400455 4.920167 2.451178 5.138461 0.000000 4.549792 6.902127 6.079949 5.116833 6.133054 6.203444 2.843952 2.454537 4.303882 3.790460 2.453379 5.128350 1.398217 4.945842 1.426880 0.000000 8.466437 4.009312 1.906318 2.982875 2.875908 2.894103 5.221376 6.477434 4.068523 6.718664 5.430286 4.552138 7.643430 5.920566 6.761963 7.762228 0.000000 6.268776 5.356230 3.276852 2.502126 3.095640 4.184219 2.172554 3.464206 2.696542 4.631380 1.093818 4.107587 3.936011 4.909266 2.176205 3.451802 4.752563 0.000000 2.692195 6.707125 7.023922 5.885798 7.502802 6.773267 3.470614 2.182366 4.704576 2.767001 3.936215 4.929972 1.093984 4.160785 3.447377 2.170070 8.592379 5.029970 0.000000 2.868157 2.890586 5.816654 4.594656 7.197092 5.269098 3.955614 3.478837 3.469453 2.171436 5.380850 2.180444 4.695955 1.092261 6.205344 5.919148 6.505696 5.984234 4.863538 0.000000 6.519124 7.457601 5.536683 4.908462 5.044701 6.098880 3.443946 3.937734 4.662338 5.371580 2.164842 5.893865 3.437876 6.206324 1.094843 2.187521 7.183496 2.508968 4.346541 7.280935 0.000000 5.144704 7.982425 7.067860 6.185074 6.986897 7.169442 3.938774 3.447125 5.398675 4.684556 3.440021 6.198766 2.163358 5.924501 2.187284 1.094880 8.786413 4.351968 2.500968 6.848608 2.513183 0.000000 8.847187 4.437447 2.442270 2.990634 3.020034 3.771664 5.361531 6.705533 4.261235 7.054890 5.418752 4.904986 7.826826 6.314203 6.744049 7.841799 1.097811 4.617593 8.820903 6.957924 7.079897 8.850486 0.000000 9.300812 4.881692 2.455763 3.991282 3.086806 3.164605 6.099004 7.335493 5.022676 7.587553 6.224870 5.481089 8.454160 6.801891 7.494878 8.521014 1.099184 5.513116 9.398883 7.349802 7.843150 9.511901 1.830414 0.000000 8.025045 3.135927 2.436749 3.008144 3.760247 2.987946 5.210787 6.331970 3.886333 6.340885 5.696129 4.028259 7.612056 5.366423 7.070154 7.923857 1.097529 5.181282 8.486351 5.807457 7.630553 8.987786 1.823932 1.837106 0.000000 0.4914013 0.2493532 0.1809774 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= 203 203 203 203 203 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 41994 LenC2= 7351 LenP2D= 23087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.51D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 202 202 202 202 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1965.93278153984 -1965.95400488921 -0.021223349370 -1966.32074948874 -0.366744599529 -1965.24012106645 1.080628422287 -1966.38414903315 -1.144027966695 -1966.48809647460 -0.103947441457 -1966.50383229838 -0.015735823780 -1966.50769649061 -0.003864192227 -1966.50804054398 -0.000344053368 -1966.50806156731 -0.000021023328 -1966.50806483264 -0.000003265337 -1966.50821515649 -0.000150323843 -1966.50821545093 -0.000000294446 -1966.50821523198 0.000000218949 -1966.50821561642 -0.000000384432 -1966.50821562376 -0.000000007347 -1966.50821562437 -0.000000000604 -1966.50821562451 -0.000000000143 -1966.50821562457 -0.000000000059 -1966.50821562455 0.000000000018 -1966.50821562 20 1.962062689596e+03 -7.872471810874e+03 2.330580124563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283370. IVT= 153420 IEndB= 153420 NGot= 939524096 MDV= 693937587 LenX= 693937587 LenY= 693893046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.72442926e-01 2.24674455e-02 -7.06067496e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 17 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.040221883 -0.021404755 0.010142646 0.035655695 -0.028890360 -0.009109560 0.038260659 -0.057823231 -0.102823538 -0.010643457 -0.009860954 -0.049363918 -0.021685119 0.199671442 -0.010118499 -0.023821757 -0.099944798 0.182111991 0.010656334 -0.001685848 -0.003294223 -0.010601001 -0.004681303 0.002681709 -0.017277259 0.003671019 0.002753360 0.017489803 0.021884803 -0.004247042 0.020118196 -0.004437423 -0.005455198 -0.031313455 0.011189979 0.009843591 -0.004793815 -0.013398226 0.001400640 0.011514293 -0.007835894 -0.003246542 -0.010811738 0.010759050 0.002277887 -0.001844643 0.015831713 0.000881511 0.070930152 -0.026857238 -0.043323040 -0.002682211 -0.000518245 0.000903156 -0.001258861 -0.001711825 0.000129930 -0.001034083 0.000005337 0.000138373 0.001277755 0.003122816 -0.000616246 -0.003367449 0.001121246 0.000816047 -0.009207951 0.003990181 0.003972533 -0.005965917 0.005366146 0.007893727 -0.009372288 0.002436367 0.005650707 0.199671442 0.039756674 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1966.61020750853 -1966.61022238432 -0.000014875790 -1966.61019261879 0.000029765532 -1966.61022196638 -0.000029347588 -1966.61022384362 -0.000001877244 -1966.61022404457 -0.000000200951 -1966.61022411755 -0.000000072981 -1966.61022412440 -0.000000006843 -1966.61022412462 -0.000000000222 -1966.61022412465 -0.000000000031 -1966.61022412 10 1.959911066218e+03 -7.721204467614e+03 2.256908751054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283370. IVT= 153420 IEndB= 153420 NGot= 939524096 MDV= 693937587 LenX= 693937587 LenY= 693893046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.34612 -0.28003 -0.27799 -0.80843 0.65722 2.02904 -0.07739 0.44615 0.27621 0.18736 0.05001 -0.12331 0.07155 -0.17331 0.51000 0.09279 0.08114 -0.02967 0.04683 -0.01480 -0.13063 -0.03047 -0.04168 0.04174 0.03167 -0.11546 -0.14205 -0.05559 -0.03108 0.02777 -0.00391 -0.00407 -0.18697 -0.02969 0.00424 0.02167 -0.01331 0.01204 0.00697 -0.00821 -0.00025 -0.01111 -0.01290 -0.00132 -0.01008 -0.00586 0.00548 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74384 1.22400 0.97490 1.00970 1.09353 0.92433 1.78849 1.79836 1.80043 0.22832 0.22742 0.22778 0.74278 0.87005 0.89050 0.68236 0.85514 0.92777 0.74384 1.22401 0.97480 1.00996 1.09267 0.92467 1.78996 1.79597 1.80133 0.22817 0.22767 0.22769 0.76166 0.83917 0.90220 0.71120 0.80817 0.94057 0.74115 1.22721 0.97910 1.00480 1.17612 0.57004 1.79839 1.79464 1.79622 0.21035 0.20886 0.20976 0.70105 0.67591 0.68196 0.57335 0.26308 0.40527 1.13265 0.85901 0.97377 0.91477 1.05603 1.27760 0.99214 0.28952 0.43694 0.40125 1.13290 0.85888 0.98482 1.01901 1.17889 0.84126 1.22188 0.48526 0.29079 0.49517 1.13291 0.85887 0.98588 1.01729 1.16778 1.10899 0.96349 0.48279 0.43450 0.35366 1.17435 0.81377 0.75477 0.47532 0.88685 0.92677 0.79148 -0.19638 -0.06379 0.17219 1.17432 0.81381 0.75367 0.43034 0.91443 0.89648 0.80770 -0.23913 -0.29357 0.15530 1.17438 0.81387 0.76758 0.29683 0.83146 0.89921 0.81895 0.02116 -0.02158 0.16699 1.17450 0.81376 0.74516 0.75385 0.80414 0.91252 0.80726 0.09817 0.03605 0.23816 1.17438 0.81400 0.75509 0.56453 0.94238 0.90985 0.76199 0.16862 0.05493 0.21707 1.17450 0.81382 0.74667 0.73177 0.82257 0.88723 0.81970 0.05598 0.00337 0.23575 1.17438 0.81401 0.75396 0.55068 0.91822 0.92831 0.76652 0.14847 0.10235 0.22920 1.17434 0.81404 0.75183 0.51362 0.87706 0.95959 0.79579 0.01579 0.16025 0.19981 1.17443 0.81412 0.75819 0.53843 0.89660 0.95090 0.75132 -0.01466 0.15384 0.21039 1.17442 0.81413 0.75733 0.53265 0.91650 0.92654 0.76035 0.09969 0.02069 0.22100 1.17433 0.81424 0.74088 0.80000 0.81418 0.94974 0.91788 0.15020 0.20083 0.18203 0.50932 0.20240 0.51154 0.22321 0.50593 0.20891 0.51444 0.24293 0.51464 0.24679 0.50038 0.21125 0.50070 0.21302 0.49905 0.21147 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl S O O O C C C C C C C C C C C H H H H H H H H -0.009700 -0.003698 0.982760 -0.333685 -0.508868 -0.506158 0.264680 0.586634 0.231154 -0.383558 -0.362832 -0.291363 -0.386109 -0.262100 -0.233554 -0.223313 -0.744318 0.288283 0.265248 0.285154 0.242631 0.238571 0.288374 0.286283 0.289484 0.00000 -2.49277141e-01 -2.36816885e-01 -7.94264888e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6336 -0.6019 -2.0188 2.1999 -98.2146 -117.5093 -127.6689 -10.0684 -9.2569 -1.3343 16.2497 -3.0450 -13.2047 -10.0684 -9.2569 -1.3343 39.2962 19.8834 12.3911 -59.1230 15.8876 -10.0044 -19.8846 8.0205 0.4784 -9.3881 -3905.7738 -2284.4220 -478.7569 -305.0970 -5.4336 -352.9955 -101.4806 106.2552 -85.7329 -1206.5101 -871.5893 -491.6819 -27.3165 14.6864 -57.6466 0 -1966.6102241 7.992E-9 3.281E-5 12.0812578,-2.2639175,-9.8173403,-7.4855832,-6.8822424,-0.9920144 C01 [X(C11H8Cl2O3S1)] -0.2492771 -0.2368169 -0.7942649 @ 0.000051993 0.000038891 -0.000015310 -0.000020339 0.000005838 0.000001649 -0.000011033 -0.000059430 -0.000124347 0.000010426 0.000004726 0.000045686 0.000042726 0.000088155 0.000001497 -0.000013406 -0.000058662 0.000049514 -0.000008219 -0.000020782 0.000012270 0.000046489 0.000031728 -0.000017026 -0.000033800 0.000006565 -0.000012646 -0.000127534 -0.000079541 0.000034770 0.000010515 0.000016777 0.000000278 0.000039212 -0.000048856 -0.000010020 -0.000005511 -0.000000546 0.000005935 0.000013020 0.000054308 -0.000006083 0.000004788 0.000006855 0.000000103 -0.000004147 0.000013498 0.000006131 0.000002666 0.000002254 0.000024269 0.000003063 -0.000003366 0.000001741 -0.000001287 0.000006203 0.000002535 -0.000005079 -0.000004197 -0.000002718 0.000006872 0.000006728 0.000001106 0.000003319 0.000008773 0.000005358 0.000007912 -0.000000441 0.000001929 -0.000008405 -0.000010852 0.000010741 -0.000004239 -0.000004626 -0.000017365 283.08689999999984 AuxInfo=1/0/N:16,15,13,11,14,8,7,10,12,9,1,2,4;17,5,6,3/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1;2.1,3.1,4.3/rA:25ClClS3O1O1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3;s3;;s7;s4s7;s1s8;s7;s2s9;s8;s10s12;s11;s13s15;s3;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000269420 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H8Cl2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.08689999999984 0 1 AuxInfo=1/0/N:16,15,13,11,14,8,7,10,12,9,1,2,4;17,5,6,3/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1;2.1,3.1,4.3/rA:25ClClS3O1O1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3;s3;;s7;s4s7;s1s8;s7;s2s9;s8;s10s12;s11;s13s15;s3;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31501.inp" -scrdir="/scratch/" chk=000269420-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 000269420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 35 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 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 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| 0.000208 0.000056 0.095210 0.032398 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.253479e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1537.7744585916 210 476 210 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.08689999999984 AuxInfo=1/0/N:16,15,13,11,14,8,7,10,12,9,1,2,4;17,5,6,3/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1;2.1,3.1,4.3/rA:25ClClS3O1O1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3;s3;;s7;s4s7;s1s8;s7;s2s9;s8;s10s12;s11;s13s15;s3;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.499530 0.000000 7.251793 4.036639 0.000000 6.009426 3.050153 2.158699 0.000000 8.242000 5.599842 1.630614 3.163453 0.000000 6.697588 3.906512 1.630835 3.086994 2.832517 0.000000 4.147380 4.142482 3.780532 2.437379 4.414299 4.009795 0.000000 2.819767 4.668896 5.035380 3.753137 5.735313 4.917104 1.447660 0.000000 4.664737 2.796288 2.980039 1.346684 4.047256 3.288396 1.459954 2.526735 0.000000 1.816871 4.070968 5.511274 4.193870 6.522655 5.141745 2.460701 1.435422 2.848663 0.000000 5.298492 5.294370 3.854817 2.859419 3.929350 4.405459 1.425432 2.479085 2.499306 3.767529 0.000000 4.074982 1.806684 3.802657 2.418065 5.151397 3.666909 2.468123 2.862570 1.422265 2.419601 3.775626 0.000000 3.153706 6.099404 6.054721 4.918951 6.467879 5.952234 2.482344 1.430722 3.824503 2.526378 2.842239 4.292970 0.000000 2.751333 2.768815 5.032077 3.714908 6.305591 4.628339 2.863354 2.491673 2.485473 1.398033 4.288613 1.413942 3.811880 0.000000 5.459245 6.560539 5.100477 4.259330 4.934982 5.516208 2.452431 2.842937 3.783934 4.276808 1.400455 4.920167 2.451178 5.138461 0.000000 4.549792 6.902127 6.079949 5.116834 6.133054 6.203444 2.843952 2.454537 4.303883 3.790460 2.453379 5.128350 1.398217 4.945841 1.426880 0.000000 8.466438 4.009311 1.906318 2.982875 2.875908 2.894103 5.221376 6.477434 4.068522 6.718664 5.430286 4.552138 7.643430 5.920566 6.761963 7.762228 0.000000 6.268777 5.356230 3.276853 2.502126 3.095641 4.184219 2.172555 3.464205 2.696542 4.631381 1.093819 4.107587 3.936011 4.909266 2.176206 3.451802 4.752563 0.000000 2.692196 6.707124 7.023922 5.885798 7.502803 6.773267 3.470614 2.182367 4.704576 2.767001 3.936215 4.929971 1.093985 4.160785 3.447377 2.170070 8.592379 5.029970 0.000000 2.868157 2.890586 5.816654 4.594656 7.197092 5.269099 3.955614 3.478837 3.469453 2.171436 5.380851 2.180444 4.695955 1.092261 6.205344 5.919149 6.505696 5.984235 4.863539 0.000000 6.519124 7.457600 5.536683 4.908462 5.044702 6.098879 3.443946 3.937733 4.662338 5.371580 2.164841 5.893865 3.437876 6.206323 1.094843 2.187521 7.183496 2.508968 4.346541 7.280934 0.000000 5.144704 7.982425 7.067860 6.185074 6.986897 7.169441 3.938774 3.447125 5.398675 4.684556 3.440021 6.198765 2.163358 5.924500 2.187284 1.094880 8.786413 4.351969 2.500967 6.848607 2.513183 0.000000 8.847188 4.437447 2.442271 2.990634 3.020034 3.771665 5.361532 6.705533 4.261235 7.054890 5.418753 4.904986 7.826826 6.314203 6.744049 7.841799 1.097812 4.617593 8.820903 6.957925 7.079897 8.850487 0.000000 9.300812 4.881692 2.455763 3.991281 3.086806 3.164606 6.099004 7.335493 5.022675 7.587553 6.224870 5.481089 8.454159 6.801890 7.494877 8.521014 1.099183 5.513116 9.398882 7.349802 7.843149 9.511901 1.830414 0.000000 8.025046 3.135927 2.436749 3.008144 3.760246 2.987947 5.210787 6.331970 3.886333 6.340886 5.696129 4.028259 7.612055 5.366423 7.070154 7.923857 1.097528 5.181283 8.486351 5.807458 7.630553 8.987786 1.823932 1.837105 0.000000 C11H8Cl2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.08689999999984 AuxInfo=1/0/N:16,15,13,11,14,8,7,10,12,9,1,2,4;17,5,6,3/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1;2.1,3.1,4.3/rA:25ClClS3O1O1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3;s3;;s7;s4s7;s1s8;s7;s2s9;s8;s10s12;s11;s13s15;s3;s11;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.4914014 0.2493532 0.1809774 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 41994 LenC2= 7351 LenP2D= 23087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.51D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 202 202 202 202 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1965.99838631082 -1966.18777590059 -0.189389589771 -1966.14690617200 0.040869728594 -1965.24754759722 0.899358574782 -1965.24757543619 -0.000027838975 -1963.14903360848 2.098541827707 -1964.57695212184 -1.427918513356 -1962.32602025206 2.250931869775 -1966.39700260103 -4.070982348968 -1966.31247150539 0.084531095642 -1966.35013759592 -0.037666090529 -1966.50636493244 -0.156227336520 -1966.58592995497 -0.079565022527 -1966.60535582458 -0.019425869616 -1966.60720416649 -0.001848341905 -1966.60993104389 -0.002726877397 -1966.61008697862 -0.000155934736 -1966.61010273697 -0.000015758345 -1966.61010426356 -0.000001526595 -1966.61010493807 -0.000000674508 -1966.61010515541 -0.000000217342 -1966.61010517054 -0.000000015122 -1966.61010517114 -0.000000000607 -1966.61010517118 -0.000000000036 -1966.61010517121 -0.000000000030 -1966.61010517122 -0.000000000011 -1966.61010517 26 1.959911777769e+03 -7.721206354371e+03 2.256910012840e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283710. IVT= 153760 IEndB= 153760 NGot= 939524096 MDV= 693937247 LenX= 693937247 LenY= 693892706 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250137682. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.29D-14 1.28D-09 XBig12= 4.66D+03 6.50D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.29D-14 1.28D-09 XBig12= 1.36D+03 5.08D+00. 75 vectors produced by pass 2 Test12= 1.29D-14 1.28D-09 XBig12= 1.39D+01 5.63D-01. 75 vectors produced by pass 3 Test12= 1.29D-14 1.28D-09 XBig12= 1.75D-02 1.84D-02. 69 vectors produced by pass 4 Test12= 1.29D-14 1.28D-09 XBig12= 8.73D-06 2.76D-04. 18 vectors produced by pass 5 Test12= 1.29D-14 1.28D-09 XBig12= 1.00D-09 3.15D-06. 3 vectors produced by pass 6 Test12= 1.29D-14 1.28D-09 XBig12= 2.08D-13 6.63D-08. 1 vectors produced by pass 7 Test12= 1.29D-14 1.28D-09 XBig12= 5.59D-16 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 391 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.866 2.032 223.006 0.618 -2.860 96.501 1131.250 194.616 596.234 97.690 14.596 268.740 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1634.400S 2018-02-28T11:17:14.000+01:00 -100.73164 -100.72993 -88.28579 -18.80119 -18.79064 -18.78914 -10.00190 -9.99745 -9.99506 -9.96190 -9.95572 -9.95276 -9.95006 -9.93306 -9.93161 -9.93131 -9.92755 -9.21060 -9.20873 -7.87861 -7.03630 -7.03462 -7.02286 -7.02207 -7.02097 -7.02009 -5.89923 -5.89695 -5.89418 -0.98303 -0.95384 -0.89551 -0.84678 -0.81517 -0.79922 -0.75538 -0.72591 -0.71153 -0.70137 -0.66177 -0.60030 -0.59443 -0.58087 -0.54514 -0.49831 -0.48821 -0.47381 -0.45758 -0.43817 -0.43691 -0.43414 -0.41502 -0.40998 -0.40948 -0.40436 -0.39618 -0.39306 -0.38594 -0.36885 -0.34473 -0.33982 -0.33641 -0.32559 -0.30940 -0.29644 -0.29026 -0.28032 -0.26526 -0.26378 -0.25873 -0.25684 -0.24940 -0.24867 -0.21318 -0.16832 -0.09318 -0.07239 -0.06670 -0.05316 -0.03174 -0.01854 -0.01444 0.00969 0.02015 0.08083 0.09543 0.10984 0.11697 0.11771 0.12794 0.13392 0.13722 0.14270 0.15564 0.18534 0.19441 0.19618 0.22027 0.22289 0.22387 0.22611 0.23043 0.23991 0.25320 0.25560 0.27543 0.28820 0.30358 0.30836 0.31718 0.32641 0.32993 0.33587 0.34336 0.35814 0.36406 0.37613 0.38113 0.38481 0.39182 0.39767 0.40198 0.41795 0.41970 0.42233 0.44859 0.46023 0.47648 0.49020 0.49686 0.52048 0.54401 0.55337 0.55655 0.58443 0.59832 0.60236 0.61352 0.62918 0.63212 0.64292 0.65670 0.66730 0.67912 0.68065 0.68774 0.70216 0.70884 0.71760 0.74552 0.75773 0.77297 0.78832 0.80639 0.82836 0.84172 0.86412 0.89291 0.90788 0.93335 0.94221 0.95372 0.96602 0.98274 0.99859 1.02539 1.04642 1.07576 1.09802 1.10449 1.13232 1.14579 1.17335 1.19018 1.22765 1.29484 1.31648 1.34770 1.44041 1.46166 1.71627 5.05141 5.06966 5.09528 5.84907 5.85919 5.88614 5.89027 5.90044 5.92153 7.22851 8.77072 8.85406 22.20764 22.44103 22.49450 22.52984 22.55238 22.56757 22.63697 22.65985 22.68318 22.73204 22.76245 41.37171 41.39688 41.53605 191.44345 217.66759 217.76805 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl S O O O C C C C C C C C C C C H H H H H H H H -0.009708 -0.003602 0.982904 -0.333851 -0.508902 -0.506201 0.264918 0.586651 0.231667 -0.383536 -0.363194 -0.291749 -0.386215 -0.262127 -0.233544 -0.223321 -0.744379 0.288427 0.265290 0.285155 0.242605 0.238571 0.288383 0.286291 0.289467 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl S O O O C C C C C C C C C C C -0.009708 -0.003602 0.982904 -0.333851 -0.508902 -0.506201 0.264918 0.586651 0.231667 -0.383536 -0.074767 -0.291749 -0.120925 0.023028 0.009061 0.015250 0.119761 0.00000 -2.50843756e-01 -2.71535766e-01 -7.82585430e-01 3.43866216e+02 2.03222127e+00 2.23005776e+02 6.18308135e-01 -2.86045558e+00 9.65008229e+01 -9.5644 -0.0019 -0.0017 0.0014 2.0306 6.5040 25.5024 30.9037 43.3702 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4457 30.7837 43.3502 67.7932 107.3523 118.4271 121.8581 129.8923 153.7700 187.1605 202.0065 212.0800 237.3664 263.3784 300.5750 314.7097 337.7472 355.8380 374.4654 410.6290 429.8860 481.8055 500.1140 557.0598 565.8061 598.8233 611.5717 681.2711 694.1083 719.1211 785.4327 802.4443 813.2588 835.3606 864.0771 893.7105 900.3048 923.1243 971.9662 980.1223 1005.4710 1021.9749 1031.8285 1067.3972 1145.9148 1176.5928 1198.6570 1220.4558 1272.3177 1306.4288 1311.7097 1362.0073 1401.2988 1410.7895 1412.9587 1418.4916 1430.3892 1493.4426 1527.5374 1563.2804 1614.4340 3034.7291 3141.3063 3155.0708 3167.9641 3177.2302 3183.9904 3185.0924 3194.0206 9.7822 6.6919 7.9599 13.4855 7.3638 4.2766 4.6469 6.3767 1.1144 18.3209 5.7756 7.7079 4.3481 7.3194 9.6284 11.1670 11.8134 11.7981 11.7862 5.0215 4.5124 7.4755 3.9050 6.3788 8.1433 3.8500 7.1081 5.3250 7.5180 6.5045 1.4107 3.6824 10.6985 6.6748 1.4106 3.5291 1.6829 6.3965 1.2586 1.3712 1.3534 1.6798 2.3809 3.6745 1.6410 1.1396 1.9284 3.0268 1.7826 1.2862 3.2201 3.8518 4.1708 1.0558 3.8659 1.0635 2.6410 3.6307 7.1896 7.4166 6.1990 1.0242 1.0862 1.0897 1.0951 1.1003 1.0934 1.1080 1.1077 0.0037 0.0037 0.0088 0.0365 0.0500 0.0353 0.0407 0.0634 0.0155 0.3781 0.1389 0.2043 0.1443 0.2991 0.5125 0.6516 0.7940 0.8802 0.9737 0.4989 0.4913 1.0224 0.5755 1.1663 1.5360 0.8134 1.5664 1.4562 2.1341 1.9818 0.5128 1.3970 4.1690 2.7443 0.6205 1.6608 0.8037 3.2115 0.7005 0.7761 0.8062 1.0337 1.4935 2.4666 1.2696 0.9296 1.6324 2.6563 1.7002 1.2934 3.2643 4.2099 4.8254 1.2381 4.5474 1.2608 3.1837 4.7711 9.8842 10.6789 9.5195 5.5575 6.3152 6.3914 6.4754 6.5444 6.5307 6.6229 6.6580 0.1066 5.1445 3.8127 3.6130 17.3415 0.6142 1.0516 3.7895 0.6313 3.6554 12.5704 0.7755 7.1450 35.8807 10.6793 39.6679 17.1558 22.9072 7.1825 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