Gaussian 09 GINC-KIMIK2073 CBGUSER 000188034 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 253.66319999999985 0 1 AuxInfo=1/0/N:13,11,12,7,8,15,16,9,10,17,5,6,14,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27ClSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2;s5;s5;s6;s6;s7;s8;s11s12;s2s3s4;s9;s10;s1s15s16;s7;s8;s4;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15959.inp" -scrdir="/scratch/" chk=000188034.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 000188034 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 35 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 15 15 16 16 17 6 14 14 5 14 20 7 8 9 10 11 18 12 19 15 21 16 22 13 23 13 24 25 17 26 17 27 1.7245 1.7593 1.8221 1.201 1.4374 1.3915 1.026 1.4103 1.4043 1.3976 1.3976 1.3952 1.0869 1.3963 1.0943 1.3984 1.0922 1.3984 1.0922 1.399 1.09 1.3982 1.0906 1.0875 1.398 1.0902 1.3981 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 14 4 4 7 2 2 9 5 5 11 5 5 12 6 6 15 6 6 16 7 7 13 8 8 13 11 11 12 2 2 3 9 9 17 10 10 17 1 1 15 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 14 14 20 20 7 8 8 9 10 10 11 18 18 12 19 19 15 21 21 16 22 22 13 23 23 13 24 24 12 25 25 3 4 4 17 26 26 17 27 27 15 16 16 102.8955 124.9457 115.5469 119.5074 117.0706 122.3035 120.6259 118.9969 118.9913 121.949 119.1823 121.016 119.8017 119.1354 120.7873 120.0773 119.1428 120.9217 119.9352 119.143 120.9216 119.9351 120.5783 119.5299 119.8917 120.7305 119.3348 119.9347 119.7476 120.1042 120.1482 122.6786 109.173 128.1483 118.6872 120.6517 120.6601 118.6872 120.6521 120.6597 118.8074 118.807 122.3857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 6 6 14 14 20 20 5 5 20 20 4 4 8 8 4 4 7 7 2 2 10 10 2 2 9 9 5 5 18 18 5 5 19 19 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 26 26 10 10 27 27 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 6 6 14 14 5 5 5 5 14 14 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 9 10 3 4 7 8 7 8 2 3 2 3 11 18 11 18 12 19 12 19 15 21 15 21 16 22 16 22 13 23 13 23 13 24 13 24 17 26 17 26 17 27 17 27 12 25 12 25 11 25 11 25 1 16 1 16 1 15 1 15 91.3138 -91.5125 -0.0986 179.9115 179.9745 -0.0277 -0.0212 179.9766 179.9767 -0.0124 -0.0277 179.9831 179.9962 -0.0042 -0.0016 179.998 -179.996 0.0063 0.0017 -179.996 176.265 -3.93 -0.8215 178.9835 -176.2637 3.9278 0.823 -178.9856 0.0004 -179.9997 -179.9992 0.0007 -0.0004 179.9996 179.9973 -0.0028 0.3391 179.9846 -179.468 0.1776 -0.3419 -179.9869 179.4686 -0.1764 0.0009 -179.9995 -179.9991 0.0005 -0.0009 179.9995 179.9992 -0.0004 -179.9147 0.122 0.4398 -179.5235 179.9162 -0.1206 -0.4389 179.5243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 42580 LenC2= 7038 LenP2D= 22413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 8.10D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00458 0.00556 0.01091 0.01449 0.01762 0.01916 0.01986 0.02007 0.02051 0.02077 0.02078 0.02091 0.02104 0.02107 0.02110 0.02112 0.02114 0.02117 0.02125 0.02130 0.02132 0.02251 0.02325 0.05309 0.09891 0.13718 0.15444 0.15918 0.15981 0.15994 0.16002 0.16006 0.16012 0.16063 0.16170 0.16612 0.21404 0.21971 0.22012 0.22264 0.22842 0.23323 0.24414 0.24928 0.25134 0.25841 0.27200 0.30317 0.32319 0.34522 0.34583 0.34744 0.34792 0.34796 0.34826 0.34977 0.35120 0.35296 0.39509 0.40629 0.41530 0.41863 0.42423 0.43104 0.43263 0.44698 0.44904 0.45459 0.45847 0.45984 0.46202 0.47706 0.48796 0.55181 0.74228 RFO step: Lambda=-4.17961271D-07. 1 2 3 0.00203619 0.00000366 0.00000000 0.00000145 0.00000088 0.00000088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 3.44742 3.46828 3.61679 2.36099 2.70168 2.61097 1.93530 2.68420 2.68173 2.67124 2.67272 2.66302 2.07437 2.66794 2.06285 2.66985 2.06473 2.67095 2.06788 2.67291 2.06999 2.67107 2.07037 2.06905 2.66162 2.06632 2.66124 2.06624 1.75935 2.23141 2.02015 2.03162 2.04165 2.14712 2.09441 2.11448 2.06361 2.10420 2.09639 2.09522 2.09157 2.07893 2.09339 2.11086 2.09074 2.10153 2.09087 2.09408 2.09726 2.09184 2.09919 2.08513 2.09887 2.11559 2.07519 2.09241 2.08185 2.09965 2.10168 2.15837 1.89939 2.22512 2.07545 2.10254 2.10517 2.07140 2.10508 2.10664 2.07740 2.07544 2.13035 1.00876 -2.17794 -0.23525 2.93140 -3.10623 0.03940 0.03951 -3.09804 3.06893 -0.04638 -0.07684 3.09104 -3.13807 0.00533 -0.00038 -3.14017 3.13896 0.00050 0.00153 -3.13694 3.09964 -0.05305 0.00421 3.13471 -3.08566 0.06103 0.01109 -3.12540 -0.00067 3.14151 3.13912 -0.00188 -0.00165 -3.14110 3.13679 -0.00267 -0.01422 3.13374 3.13840 0.00317 -0.01588 3.13734 3.12063 -0.00933 0.00057 3.14134 3.14157 -0.00084 0.00060 -3.14017 3.14004 -0.00073 -3.13310 0.00935 0.00212 -3.13862 -3.13501 0.00574 -0.00505 3.13569 -0.00023 0.00006 0.00002 0.00000 -0.00001 -0.00022 0.00000 -0.00003 0.00004 0.00007 -0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00007 -0.00003 -0.00006 0.00001 0.00004 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00005 0.00001 -0.00017 0.00002 0.00001 -0.00003 -0.00002 0.00002 0.00001 -0.00012 0.00009 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00004 -0.00001 -0.00002 0.00003 -0.00003 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00009 0.00006 0.00003 0.00002 -0.00002 0.00000 0.00006 -0.00003 -0.00003 0.00006 -0.00001 -0.00005 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00003 -0.00005 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00026 0.00006 0.00078 0.00007 0.00008 -0.00039 0.00002 -0.00004 0.00002 0.00006 -0.00011 -0.00004 -0.00004 -0.00003 -0.00001 -0.00001 -0.00005 -0.00004 -0.00002 -0.00002 -0.00002 -0.00007 -0.00002 -0.00003 -0.00003 -0.00002 -0.00006 -0.00002 0.00026 0.00003 -0.00007 0.00004 -0.00002 0.00000 0.00001 -0.00005 0.00000 0.00004 -0.00002 -0.00001 0.00004 -0.00001 -0.00015 0.00016 -0.00001 -0.00013 0.00015 -0.00006 -0.00001 0.00007 0.00001 0.00005 -0.00005 -0.00002 0.00003 -0.00001 0.00003 0.00000 -0.00003 -0.00031 0.00005 0.00024 -0.00003 0.00001 0.00002 0.00007 0.00000 -0.00007 0.00011 -0.00011 0.00000 -0.00039 -0.00068 -0.00089 -0.00079 -0.00039 -0.00091 0.00061 0.00008 -0.00066 -0.00054 -0.00166 -0.00154 -0.00047 -0.00036 0.00004 0.00015 0.00045 0.00059 -0.00009 0.00005 -0.00011 0.00027 0.00018 0.00056 0.00002 0.00004 -0.00025 -0.00024 0.00004 0.00006 -0.00007 -0.00004 0.00006 0.00004 -0.00008 -0.00010 0.00008 0.00014 -0.00030 -0.00024 0.00008 -0.00023 0.00006 -0.00024 -0.00007 -0.00005 -0.00009 -0.00007 0.00002 0.00000 0.00004 0.00002 -0.00012 -0.00026 -0.00018 -0.00032 0.00005 0.00018 0.00035 0.00049 -0.00063 0.00019 -0.00026 0.00003 -0.00010 -0.00014 -0.00003 0.00002 0.00007 0.00013 0.00003 -0.00001 0.00006 0.00004 0.00000 -0.00011 -0.00002 -0.00007 0.00002 0.00011 0.00001 0.00000 0.00003 0.00002 0.00013 0.00005 0.00017 0.00006 -0.00086 0.00004 0.00012 -0.00016 0.00000 -0.00002 0.00002 -0.00042 0.00040 -0.00001 -0.00003 -0.00006 0.00009 0.00002 -0.00015 0.00013 -0.00001 -0.00011 0.00011 -0.00007 0.00013 -0.00006 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00004 0.00003 -0.00002 -0.00001 -0.00009 0.00007 0.00002 0.00017 -0.00014 -0.00003 0.00023 -0.00011 -0.00012 0.00024 0.00007 -0.00030 0.00241 0.00164 -0.00175 -0.00167 -0.00040 0.00034 0.00043 0.00117 -0.00081 -0.00073 -0.00164 -0.00156 0.00043 0.00025 -0.00029 -0.00046 -0.00033 0.00002 0.00043 0.00078 -0.00031 -0.00045 0.00047 0.00032 0.00012 0.00037 -0.00065 -0.00040 -0.00017 -0.00003 0.00001 0.00015 -0.00013 -0.00010 -0.00049 -0.00045 -0.00010 -0.00004 0.00005 0.00011 0.00046 0.00036 0.00021 0.00012 0.00047 0.00009 0.00032 -0.00005 -0.00032 0.00006 -0.00035 0.00002 0.00009 -0.00009 0.00003 -0.00015 -0.00027 -0.00009 -0.00017 0.00001 -0.00088 0.00025 0.00052 0.00010 -0.00001 -0.00053 0.00000 -0.00002 0.00008 0.00018 -0.00009 -0.00005 0.00002 0.00000 -0.00001 -0.00012 -0.00007 -0.00010 0.00001 0.00009 -0.00001 -0.00007 0.00001 0.00000 0.00009 0.00004 0.00011 0.00004 -0.00060 0.00007 0.00005 -0.00013 -0.00002 -0.00002 0.00004 -0.00046 0.00040 0.00003 -0.00005 -0.00007 0.00013 0.00001 -0.00030 0.00029 -0.00002 -0.00024 0.00026 -0.00013 0.00012 0.00001 0.00001 0.00005 -0.00006 -0.00006 0.00003 0.00003 0.00006 -0.00001 -0.00004 -0.00039 0.00012 0.00026 0.00014 -0.00013 -0.00001 0.00030 -0.00010 -0.00019 0.00035 -0.00004 -0.00031 0.00202 0.00097 -0.00265 -0.00246 -0.00079 -0.00057 0.00103 0.00125 -0.00148 -0.00127 -0.00331 -0.00310 -0.00004 -0.00011 -0.00024 -0.00032 0.00012 0.00061 0.00034 0.00083 -0.00042 -0.00019 0.00064 0.00088 0.00015 0.00041 -0.00091 -0.00065 -0.00013 0.00004 -0.00006 0.00011 -0.00007 -0.00006 -0.00056 -0.00055 -0.00002 0.00010 -0.00025 -0.00013 0.00053 0.00013 0.00027 -0.00013 0.00040 0.00004 0.00023 -0.00012 -0.00030 0.00006 -0.00031 0.00004 -0.00003 -0.00035 -0.00015 -0.00047 -0.00022 0.00009 0.00018 0.00049 3.44654 3.46853 3.61731 2.36108 2.70166 2.61044 1.93530 2.68418 2.68182 2.67143 2.67263 2.66297 2.07440 2.66795 2.06284 2.66973 2.06466 2.67084 2.06789 2.67300 2.06998 2.67100 2.07039 2.06905 2.66171 2.06635 2.66135 2.06628 1.75875 2.23148 2.02020 2.03149 2.04163 2.14710 2.09445 2.11402 2.06401 2.10422 2.09634 2.09514 2.09170 2.07894 2.09309 2.11115 2.09072 2.10129 2.09113 2.09395 2.09738 2.09185 2.09920 2.08518 2.09880 2.11553 2.07522 2.09244 2.08191 2.09964 2.10164 2.15798 1.89951 2.22538 2.07559 2.10241 2.10517 2.07170 2.10498 2.10645 2.07775 2.07540 2.13004 1.01078 -2.17698 -0.23790 2.92894 -3.10701 0.03883 0.04055 -3.09679 3.06745 -0.04765 -0.08015 3.08794 -3.13810 0.00522 -0.00063 -3.14049 3.13909 0.00110 0.00187 -3.13611 3.09922 -0.05323 0.00485 3.13558 -3.08551 0.06144 0.01018 -3.12605 -0.00080 3.14154 3.13906 -0.00177 -0.00172 -3.14116 3.13623 -0.00322 -0.01424 3.13384 3.13815 0.00304 -0.01534 3.13748 3.12091 -0.00946 0.00097 3.14139 -3.14139 -0.00097 0.00031 -3.14011 3.13973 -0.00069 -3.13313 0.00900 0.00197 -3.13909 -3.13523 0.00583 -0.00487 3.13618 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000041 0.008379 0.002037 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.461993e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 15 15 16 16 17 6 14 14 5 14 20 7 8 9 10 11 18 12 19 15 21 16 22 13 23 13 24 25 17 26 17 27 1.8243 1.8353 1.9139 1.2494 1.4297 1.3817 1.0241 1.4204 1.4191 1.4136 1.4143 1.4092 1.0977 1.4118 1.0916 1.4128 1.0926 1.4134 1.0943 1.4144 1.0954 1.4135 1.0956 1.0949 1.4085 1.0934 1.4083 1.0934 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 5 5 14 4 4 7 2 2 9 5 5 11 5 5 12 6 6 15 6 6 16 7 7 13 8 8 13 11 11 12 2 2 3 9 9 17 10 10 17 1 1 15 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 14 14 20 20 7 8 8 9 10 10 11 18 18 12 19 19 15 21 21 16 22 22 13 23 23 13 24 24 12 25 25 3 4 4 17 26 26 17 27 27 15 16 16 100.8032 127.8504 115.7461 116.4031 116.9779 123.0207 120.001 121.151 118.2362 120.5617 120.1145 120.047 119.8384 119.114 119.9424 120.9433 119.7903 120.4088 119.7979 119.9819 120.1641 119.8534 120.2747 119.4691 120.2562 121.2143 118.8995 119.8861 119.2814 120.3012 120.4174 123.6654 108.8269 127.4899 118.9146 120.4668 120.6176 118.6827 120.6125 120.7014 119.0263 118.9139 122.0598 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001 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 14 14 6 6 14 14 20 20 5 5 20 20 4 4 8 8 4 4 7 7 2 2 10 10 2 2 9 9 5 5 18 18 5 5 19 19 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 26 26 10 10 27 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 6 6 14 14 5 5 5 5 14 14 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 9 10 3 4 7 8 7 8 2 3 2 3 11 18 11 18 12 19 12 19 15 21 15 21 16 22 16 22 13 23 13 23 13 24 13 24 17 26 17 26 17 27 17 27 12 25 12 25 11 25 11 25 1 16 1 16 1 15 1 57.7978 -124.787 -13.4791 167.9569 -177.9737 2.2577 2.264 -177.5047 175.8365 -2.6573 -4.4025 177.1037 -179.798 0.3053 -0.022 -179.9187 179.8494 0.0284 0.0874 -179.7335 177.5964 -3.0393 0.2411 179.6054 -176.7955 3.4967 0.6355 -179.0723 -0.0387 179.9952 179.8583 -0.1079 -0.0944 -179.972 179.7247 -0.1529 -0.8146 179.5501 179.8171 0.1818 -0.9097 179.7565 178.7991 -0.5348 0.0326 179.9858 -180.0015 -0.0484 0.0347 -179.9184 179.9111 -0.042 -179.5133 0.5356 0.1214 -179.8297 -179.6226 0.3286 -0.2894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.66319999999985 AuxInfo=1/0/N:13,11,12,7,8,15,16,9,10,17,5,6,14,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27ClSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2;s5;s5;s6;s6;s7;s8;s11s12;s2s3s4;s9;s10;s1s15s16;s7;s8;s4;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.231970 0.000000 6.471042 2.669398 0.000000 8.307441 2.630956 2.333090 0.000000 9.361150 4.039908 2.965969 1.437449 0.000000 4.474621 1.759321 2.948509 4.039168 5.304739 0.000000 10.672248 5.004957 4.353912 2.429048 1.410282 6.467559 0.000000 9.283556 4.769349 2.857112 2.489136 1.404294 5.671720 2.445146 0.000000 3.988390 2.726281 3.547727 4.815666 6.001788 1.397649 7.185079 6.260100 0.000000 3.988385 2.726202 3.552024 4.816244 6.003078 1.397647 7.185167 6.263176 2.444217 0.000000 11.766037 6.332578 5.321100 3.711298 2.419529 7.706715 1.395165 2.805957 8.380007 8.380634 0.000000 10.537054 6.150263 4.199110 3.750089 2.414790 7.059685 2.802585 1.396340 7.610827 7.613939 2.419410 0.000000 11.711741 6.823832 5.265654 4.231077 2.794652 7.968499 2.426882 2.429009 8.572159 8.574117 1.399049 1.398210 0.000000 6.936129 1.822133 1.200996 1.391515 2.508792 2.801114 3.743781 2.985328 3.582491 3.584518 4.922314 4.379284 5.184204 0.000000 2.692943 4.025418 4.534913 6.104650 7.226617 2.410900 8.471003 7.326958 1.398372 2.818500 9.619850 8.640934 9.701651 4.798336 0.000000 2.692941 4.025360 4.538298 6.105112 7.227699 2.410896 8.471083 7.329607 2.818500 1.398366 9.620406 8.643698 9.703398 4.799860 2.450071 0.000000 1.724502 4.507862 4.931821 6.629238 7.741867 2.750127 9.019770 7.783909 2.405593 2.405592 10.158732 9.091746 10.197417 5.275996 1.398047 1.398051 0.000000 10.928919 4.941511 4.876079 2.647536 2.179429 6.563288 1.086898 3.433996 7.317653 7.316509 2.152936 3.889451 3.408720 4.039037 8.661433 8.660466 9.233241 0.000000 8.374948 4.506400 2.144201 2.746402 2.177805 5.087297 3.440376 1.094343 5.604964 5.609358 3.900284 2.163099 3.418971 2.691362 6.546926 6.550715 6.950110 4.345261 0.000000 8.721224 2.629124 3.215430 1.026027 2.095486 4.291421 2.543236 3.373762 5.105128 5.104192 3.934481 4.510052 4.738888 2.096535 6.456089 6.455346 7.006746 2.315298 3.754680 0.000000 4.854282 2.876602 3.697928 4.681866 5.821617 2.171427 6.925726 6.139441 1.092179 3.433365 8.104576 7.451469 8.340496 3.616855 2.161615 3.910636 3.399562 7.027824 5.577281 4.920458 0.000000 4.854273 2.876467 3.705259 4.682931 5.823991 2.171423 6.925900 6.145024 3.433362 1.092177 8.105742 7.457130 8.344085 3.620430 3.910634 2.161607 3.399560 7.025718 5.585136 4.918739 4.334775 0.000000 12.767685 7.149520 6.356055 4.580231 3.408206 8.616383 2.152621 3.895988 9.303424 9.303404 1.090034 3.407333 2.159984 5.868681 10.578742 10.578731 11.136719 2.472613 4.990310 4.619274 8.990575 8.990553 0.000000 10.685946 6.859837 4.623274 4.635998 3.402318 7.564416 3.893184 2.152045 8.040027 8.044087 3.408287 1.090600 2.160156 5.044147 8.948012 8.951688 9.350853 4.980044 2.479090 5.476439 7.920254 7.927588 4.308645 0.000000 12.674653 7.909158 6.269731 5.318525 3.882190 9.026210 3.410761 3.412804 9.605958 9.608075 2.160183 2.159895 1.087539 6.253359 10.706921 10.708839 11.195518 4.303585 4.313750 5.806234 9.362793 9.366667 2.487766 2.488642 0.000000 2.843364 4.892869 5.285828 6.861257 7.928172 3.406106 9.162607 7.975850 2.167553 3.908574 10.275355 9.244787 10.318592 5.593970 1.090163 3.434015 2.167349 9.368387 7.181865 7.219395 2.499192 5.000701 11.232104 9.503988 11.298549 0.000000 2.843352 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71246 -88.09634 -18.76691 -14.05547 -10.03211 -9.97104 -9.96181 -9.94564 -9.92712 -9.92709 -9.92569 -9.92567 -9.91398 -9.91127 -9.90743 -9.90379 -9.90258 -9.19366 -7.70149 -7.01893 -7.00563 -7.00492 -5.72453 -5.71851 -5.71096 -1.00891 -0.88226 -0.84019 -0.79638 -0.78460 -0.73480 -0.70546 -0.69111 -0.68690 -0.64789 -0.59040 -0.57917 -0.56938 -0.54497 -0.52630 -0.50370 -0.47651 -0.44694 -0.44355 -0.43793 -0.41889 -0.40905 -0.40587 -0.40072 -0.39662 -0.39055 -0.37857 -0.37567 -0.36068 -0.34505 -0.33642 -0.32820 -0.31905 -0.31177 -0.30234 -0.28541 -0.27759 -0.25024 -0.23990 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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 26 H 1S 2S 27 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|26 H 1S|2S|27 H 1S|2S 0.74381 1.22405 0.97430 1.01006 1.08737 0.92548 1.78729 1.79800 1.80371 0.22810 0.22774 0.22684 0.73208 0.86266 0.94028 0.61560 0.86367 0.95219 0.74100 1.22740 0.97713 1.00760 1.07094 0.84264 1.79006 1.79779 1.81054 0.21145 0.21087 0.20891 0.60329 0.69295 0.85588 0.26261 0.58900 0.93039 1.13244 0.85922 0.97410 0.82978 1.27530 1.08370 1.05756 0.38087 0.18411 0.37050 1.15913 0.83115 0.82068 0.74612 0.95527 0.98261 1.18258 0.09447 0.19097 0.48067 1.17440 0.81408 0.76829 0.29471 0.83185 0.92871 0.81164 -0.10332 -0.20102 0.20040 1.17431 0.81401 0.74672 0.57643 0.85010 0.83347 0.94448 0.06404 0.14772 0.04396 1.17431 0.81411 0.74845 0.53163 0.91515 0.93183 0.79819 0.08571 0.18526 0.26191 1.17432 0.81409 0.75114 0.53912 0.96486 0.90625 0.77236 0.10207 0.07359 0.23659 1.17441 0.81402 0.76006 0.50518 0.88553 0.78801 0.94046 0.01905 0.16830 0.13781 1.17441 0.81402 0.76006 0.50520 0.88553 0.78830 0.94020 0.01896 0.17022 0.13623 1.17439 0.81414 0.75756 0.50198 0.93418 0.92940 0.75581 0.08390 0.00723 0.23811 1.17439 0.81409 0.75641 0.52558 0.92135 0.94809 0.74872 -0.05051 0.14778 0.24193 1.17437 0.81417 0.75444 0.51352 0.93932 0.91852 0.76906 0.12214 0.00446 0.24543 1.17444 0.81418 0.78938 0.35942 0.87756 0.88512 0.77595 0.13443 0.08509 0.18536 1.17436 0.81407 0.75482 0.49903 0.89262 0.80821 0.92889 0.06156 0.18290 0.07967 1.17436 0.81407 0.75483 0.49898 0.89267 0.80789 0.92917 0.06177 0.18124 0.08105 1.17440 0.81398 0.75842 0.59881 0.80353 0.82048 0.96880 0.00460 0.18159 0.01198 0.51957 0.25042 0.50579 0.19417 0.49109 0.18244 0.51363 0.22531 0.51364 0.22529 0.51854 0.25064 0.51797 0.24952 0.51912 0.24701 0.51301 0.22670 0.51302 0.22670 -1.9073 -1.8470 0.0053 2.6550 -105.7766 -109.6309 -108.3045 1.8483 -0.0045 0.0416 2.1274 -1.7269 -0.4005 1.8483 -0.0045 0.0416 -261.4555 14.6156 -0.1779 -88.2731 -6.7309 -0.1089 0.3177 3.0971 -0.0966 0.4331 -9742.2033 -839.8598 -334.7961 -159.3072 1.1630 -113.6464 0.6536 0.4735 1.4247 -1725.5024 -1701.0890 -223.5402 0.5732 0.3444 -25.7672 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.66319999999985 AuxInfo=1/0/N:13,11,12,7,8,15,16,9,10,17,5,6,14,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27ClSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2;s5;s5;s6;s6;s7;s8;s11s12;s2s3s4;s9;s10;s1s15s16;s7;s8;s4;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.454171 0.000000 6.654831 2.806269 0.000000 8.474156 2.697933 2.360338 0.000000 9.553965 4.112148 3.022841 1.429665 0.000000 4.620481 1.835333 3.064459 4.108810 5.399030 0.000000 10.847995 5.036555 4.416417 2.429811 1.420417 6.536069 0.000000 9.545239 4.912571 2.952104 2.503805 1.419113 5.840044 2.459117 0.000000 4.108569 2.837375 3.048486 4.682705 5.804044 1.413560 7.066323 5.970469 0.000000 4.106186 2.797316 4.192587 5.099847 6.399911 1.414340 7.466394 6.881063 2.455935 0.000000 11.988775 6.397254 5.419947 3.731190 2.451946 7.817227 1.409209 2.837054 8.246553 8.761742 0.000000 10.833178 6.298316 4.315982 3.773503 2.440639 7.248120 2.816261 1.411813 7.334879 8.271414 2.440129 0.000000 11.990307 6.943544 5.387775 4.263071 2.834968 8.134466 2.448732 2.461599 8.371747 9.125533 1.414442 1.413470 0.000000 7.128495 1.913920 1.249380 1.381668 2.525286 2.889351 3.753667 3.052725 3.336353 3.994741 4.966098 4.459563 5.259315 0.000000 2.793798 4.148780 4.167295 6.011509 7.076436 2.445132 8.381292 7.102522 1.412826 2.834651 9.520500 8.424263 9.547836 4.640621 0.000000 2.792056 4.123125 5.076829 6.349550 7.582553 2.448675 8.729564 7.895902 2.839444 1.413404 9.979715 9.264330 10.227040 5.143071 2.464286 0.000000 1.824297 4.630150 5.040178 6.709599 7.851163 2.796185 9.109092 7.968375 2.429843 2.427261 10.295611 9.308739 10.393169 5.379956 1.408469 1.408268 0.000000 11.052219 4.910153 4.915370 2.638576 2.187230 6.574210 1.097711 3.453867 7.262911 7.425794 2.174897 3.913969 3.441773 4.017806 8.619490 8.763266 9.267206 0.000000 8.665615 4.681465 2.243868 2.754679 2.179890 5.287327 3.447660 1.091611 5.239163 6.344439 3.928652 2.183969 3.452801 2.770761 6.263373 7.227135 7.167485 4.355016 0.000000 8.835162 2.614401 3.222949 1.024118 2.089201 4.295561 2.542551 3.386895 5.082211 5.164481 3.948647 4.529569 4.765823 2.053356 6.440911 6.511022 7.030017 2.300845 3.760436 0.000000 4.967241 2.983648 2.691035 4.375137 5.367782 2.180701 6.641552 5.445951 1.092608 3.446664 7.754641 6.764562 7.816040 3.086669 2.173497 3.932051 3.421926 6.912727 4.711532 4.873009 0.000000 4.967884 2.911833 4.675114 5.127918 6.449281 2.180171 7.368415 7.090478 3.446401 1.094276 8.689895 8.456364 9.181485 4.245099 3.928822 2.175992 3.421950 7.205377 6.691458 5.017046 4.349871 0.000000 12.971621 7.185840 6.451923 4.597978 3.441270 8.704064 2.168996 3.932421 9.205278 9.609265 1.095391 3.436804 2.182173 5.903084 10.506838 10.871277 11.253023 2.494264 5.024007 4.629683 8.726417 9.458408 0.000000 11.018193 7.033181 4.746344 4.662776 3.429519 7.782566 3.911846 2.165312 7.714703 8.806173 3.434668 1.095594 2.177494 5.136989 8.685990 9.683003 9.605699 5.009556 2.502688 5.499502 7.114847 9.078221 4.345749 0.000000 12.973272 8.037643 6.403010 5.357849 3.929858 9.206423 3.441466 3.452045 9.403639 10.193563 2.182242 2.182607 1.094893 6.338511 10.550148 11.272292 11.410763 4.346282 4.356541 5.840272 8.822785 10.251281 2.518798 2.513726 0.000000 2.924633 5.018289 4.649883 6.664408 7.613785 3.439755 8.957448 7.483747 2.181353 3.928058 10.019825 8.736594 9.929673 5.295012 1.093448 3.451932 2.179028 9.278423 6.571625 7.181693 2.510216 5.022206 11.035395 8.888339 10.888588 0.000000 2.923294 4.979878 6.037091 7.194964 8.428335 3.443571 9.524754 8.773862 3.932822 2.183391 10.777907 10.125267 11.057349 6.057849 3.452497 1.093406 2.179702 9.511457 8.130792 7.290898 5.025426 2.514937 11.639942 10.549513 12.096771 4.351040 0.000000 1.2545947 0.1247514 0.1167932 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= 189 189 189 189 189 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 42580 LenC2= 6980 LenP2D= 22135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 8.95D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 189 189 189 189 189 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1488.13829351641 -1487.90846713630 0.229826380109 -1488.34828819963 -0.439821063326 -1488.41543777302 -0.067149573395 -1488.47707855930 -0.061640786278 -1488.48260335526 -0.005524795959 -1488.48342812142 -0.000824766157 -1488.48350968987 -0.000081568449 -1488.48351937649 -0.000009686621 -1488.48359030198 -0.000070925488 -1488.48358925244 0.000001049531 -1488.48359084311 -0.000001590662 -1488.48359083584 0.000000007270 -1488.48359092843 -0.000000092589 -1488.48359092999 -0.000000001566 -1488.48359093009 -0.000000000097 -1488.48359093012 -0.000000000034 -1488.48359093 17 1.483954007987e+03 -6.017250469447e+03 1.789712052391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 402653184 MDV= 175201620 LenX= 175201620 LenY= 175158743 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.50382751e-01 -7.26654094e-01 2.07493810e-03 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 17 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.040509349 0.021440681 -0.000117730 -0.012069745 -0.044001989 0.000220166 0.013957140 0.077509144 -0.000299333 -0.009676607 0.007864986 -0.000034452 0.014858687 -0.013598686 0.000063104 0.003353197 0.005034023 -0.000019667 0.002239484 -0.000595559 0.000005835 0.010887098 0.010759902 -0.000027618 0.001927426 0.001245744 0.008149298 0.001940743 0.001132957 -0.008174861 -0.009337510 -0.006492706 0.000015500 -0.001835181 0.008118388 -0.000028624 -0.009950594 0.005784740 -0.000027358 -0.024812930 -0.061261264 0.000223370 0.000517258 0.001085423 0.007346550 0.000539522 0.000989015 -0.007347883 -0.019512321 -0.010751585 0.000058412 0.001514274 -0.006830861 0.000022847 -0.001913519 -0.002734225 0.000005082 0.003903458 0.002723885 -0.000014087 -0.001237523 -0.001214980 0.000089158 -0.001237025 -0.001215506 -0.000077760 -0.003160653 -0.002223509 0.000004780 0.000112512 0.003290515 -0.000010289 -0.004796180 0.002181026 -0.000011770 0.001638311 0.000890249 0.001705872 0.001641330 0.000870190 -0.001718545 0.077509144 0.014413682 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1488.49952398713 -1488.50016899433 -0.000645007208 -1488.50015723091 0.000011763419 -1488.50017298865 -0.000015757735 -1488.50017323177 -0.000000243120 -1488.50032710510 -0.000153873333 -1488.50032752373 -0.000000418625 -1488.50032727687 0.000000246855 -1488.50032759109 -0.000000314217 -1488.50032759893 -0.000000007843 -1488.50032760013 -0.000000001195 -1488.50032760017 -0.000000000039 -1488.50032760018 -0.000000000015 -1488.50032760 13 1.482964076935e+03 -5.969527056494e+03 1.766389427706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 402653184 MDV= 175201620 LenX= 175201620 LenY= 175158743 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.706083 -88.107292 -18.775397 -14.068339 -10.042709 -9.975034 -9.970881 -9.954628 -9.930678 -9.929463 -9.928106 -9.927610 -9.923383 -9.920472 -9.916923 -9.914000 -9.913177 -9.185091 -7.708841 -7.010855 -6.997156 -6.996754 -5.731928 -5.726926 -5.718447 -0.987896 -0.890959 -0.818088 -0.785538 -0.775179 -0.722870 -0.699519 -0.693853 -0.688886 -0.646757 -0.596303 -0.574165 -0.572294 -0.542491 -0.531133 -0.504970 -0.471234 -0.450845 -0.439265 -0.429099 -0.420124 -0.407681 -0.405770 -0.400118 -0.396784 -0.387758 -0.382033 -0.368131 -0.353045 -0.344048 -0.332134 -0.331667 -0.317822 -0.316112 -0.297756 -0.288606 -0.271859 -0.250434 -0.245970 -0.238448 -0.233921 -0.220035 -0.206793 -0.067582 -0.059070 -0.056404 -0.049675 -0.020121 -0.015872 -0.011954 0.007340 0.053158 0.081843 0.088242 0.093162 0.107681 0.122785 0.129367 0.137538 0.139081 0.146869 0.153780 0.161470 0.176985 0.191435 0.195352 0.202074 0.209713 0.215011 0.240251 0.244364 0.255578 0.267247 0.275206 0.282377 0.284060 0.291575 0.306520 0.315985 0.320921 0.322725 0.326971 0.333946 0.338547 0.347838 0.351424 0.358254 0.370017 0.375320 0.377506 0.382056 0.386750 0.390587 0.394740 0.395826 0.398472 0.403365 0.414672 0.424253 0.425982 0.427726 0.446772 0.463872 0.467009 0.471474 0.491192 0.501890 0.514228 0.528112 0.552455 0.586464 0.588341 0.592136 0.601572 0.606660 0.616752 0.619077 0.631044 0.644361 0.658450 0.684557 0.691183 0.703365 0.722331 0.736180 0.758639 0.780394 0.797782 0.822936 0.830364 0.836462 0.894655 0.898377 0.916852 0.928320 0.933809 0.940857 0.962325 0.967338 0.987932 1.009606 1.021514 1.041157 1.081330 1.106835 1.125414 1.155554 1.184878 1.203605 1.266173 1.305045 1.332503 1.389315 1.438240 1.469631 1.665470 5.115854 5.145526 5.212043 5.871832 5.902778 5.906803 7.453092 8.797227 22.254345 22.281927 22.388071 22.488614 22.531819 22.545487 22.551004 22.609411 22.620014 22.659392 22.661770 22.755189 22.758131 31.469534 41.513649 191.713106 217.696399 137.016900 121.095936 29.116867 22.044749 15.958213 15.956796 15.957342 15.956171 15.955187 15.955064 15.954916 15.955094 15.954910 15.956180 15.955875 15.956170 15.954679 21.398086 18.392042 20.479068 20.497516 20.497615 17.451955 17.460311 17.471986 2.544744 2.092540 1.816455 1.584368 2.244190 2.128244 1.622182 1.772103 1.632066 2.145139 1.735556 1.485470 1.485054 1.612109 1.632263 1.313325 1.373498 1.388251 1.624430 1.637141 1.528118 1.399987 1.403007 1.482100 1.215122 1.520598 1.693744 1.658604 1.481921 1.200597 1.419255 1.408174 1.737638 1.484185 1.758073 1.557526 2.380941 1.748476 1.504788 1.142800 2.179028 1.696137 1.662463 1.760494 1.762323 1.429777 1.377598 2.320975 2.170815 2.122227 2.627778 1.510849 1.760679 1.319345 1.743678 1.292460 1.190416 1.204790 1.279533 1.285540 1.357038 1.507692 1.488041 1.935730 1.441818 1.396979 0.951467 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0.89016 -1.09382 0.02517 0.14611 -0.25602 0.14471 1.57901 1.00123 -0.70868 0.36808 0.11026 2.13904 0.84669 1.72171 -0.18352 2.50459 -0.84294 0.13043 2.35949 -0.19223 -0.05687 0.03682 0.02867 0.11799 -0.00257 -0.09064 0.03944 -0.05472 -0.25924 -0.06654 0.03686 -0.00418 -0.08833 -0.00910 0.00972 -0.14089 -0.01830 0.00039 -0.00972 -0.00644 0.07212 0.02278 -0.00197 -0.00683 -0.01203 -0.05318 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 26 H 1S 2S 27 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|26 H 1S|2S|27 H 1S|2S 0.74383 1.22402 0.97457 1.01046 1.08808 0.92853 1.78641 1.79792 1.80318 0.22865 0.22803 0.22736 0.71464 0.85814 0.92794 0.65499 0.88516 0.97235 0.74106 1.22732 0.97817 1.00730 1.07765 0.86487 1.78924 1.79578 1.81029 0.21195 0.21158 0.20928 0.58609 0.66084 0.84793 0.32110 0.60574 0.94308 1.13254 0.85914 0.97824 0.85670 1.25793 1.05333 1.06265 0.39178 0.22289 0.37194 1.15913 0.83114 0.82351 0.73847 0.96071 1.01087 1.15160 0.07540 0.22847 0.43457 1.17441 0.81412 0.76756 0.30441 0.82425 0.91570 0.82564 -0.10250 -0.16392 0.16533 1.17443 0.81407 0.74585 0.59463 0.82675 0.83343 0.91186 0.04987 0.14034 0.05542 1.17434 0.81413 0.74814 0.54664 0.90889 0.91278 0.80524 0.08417 0.18391 0.25390 1.17435 0.81411 0.75212 0.54651 0.95628 0.88737 0.78202 0.10641 0.09241 0.22725 1.17442 0.81407 0.76107 0.50999 0.89377 0.80666 0.90183 0.04086 0.10298 0.15003 1.17442 0.81408 0.75774 0.52747 0.88159 0.82240 0.89996 -0.01526 0.21930 0.15541 1.17442 0.81416 0.75748 0.51489 0.92638 0.90731 0.76862 0.07892 0.03158 0.22178 1.17443 0.81412 0.75680 0.53341 0.91095 0.92578 0.76395 -0.05118 0.15077 0.23302 1.17441 0.81419 0.75463 0.52804 0.93376 0.89729 0.77594 0.12169 0.02893 0.22214 1.17457 0.81420 0.78489 0.40204 0.85445 0.85023 0.76615 0.13158 0.09126 0.17691 1.17438 0.81410 0.75494 0.51839 0.88011 0.83634 0.89990 0.01033 0.21244 0.11007 1.17438 0.81411 0.75522 0.50890 0.90116 0.81654 0.89837 0.10427 0.11945 0.10393 1.17452 0.81400 0.75355 0.63689 0.77291 0.82438 0.93084 0.00884 0.14678 0.03054 0.51510 0.26150 0.50753 0.19627 0.49207 0.17976 0.51164 0.21908 0.51281 0.23032 0.51554 0.25429 0.51523 0.25464 0.51526 0.25236 0.51069 0.22989 0.51086 0.22973 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl S O N C C C C C C C C C C C C C H H H H H H H H H H -0.054265 0.110752 -0.187140 -0.413862 0.475013 -0.146649 -0.432142 -0.338827 -0.155689 -0.237114 -0.195559 -0.212045 -0.251004 -0.046293 -0.211006 -0.196340 -0.093244 0.223402 0.296193 0.328170 0.269282 0.256869 0.230170 0.230126 0.232379 0.259418 0.259404 0.00000 -1.27757516e+00 -7.67821458e-01 -3.21569063e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2473 -1.9516 -0.8173 3.8758 -107.9667 -109.5700 -110.0445 -0.6543 -0.7927 6.7764 1.2271 -0.3763 -0.8508 -0.6543 -0.7927 6.7764 -312.8508 17.0883 -1.3186 -83.7191 -14.5560 -20.1332 -12.1035 2.6885 -1.3212 -0.1740 -10256.9485 -901.2116 -354.2325 -223.6723 29.3889 -90.8302 -77.6636 77.6349 -90.1662 -1808.4737 -1777.1499 -213.0294 81.0031 24.4175 -25.2220 0 -1488.5003276 9.075E-9 7.411E-5 0.9122881,-0.2797639,-0.6325242,-0.4864244,-0.5893347,5.0380717 C01 [X(C13H10Cl1N1O1S1)] -1.2775752 -0.7678215 -0.3215691 @ -0.000195814 -0.000111033 -0.000024201 -0.000028298 -0.000091790 0.000072736 0.000053810 0.000002514 -0.000039868 0.000152560 0.000078048 0.000102973 0.000009103 -0.000049486 0.000012239 0.000063470 0.000082116 -0.000183927 -0.000013047 0.000007717 0.000003213 -0.000036928 0.000067975 0.000039357 0.000027621 0.000080764 0.000146065 0.000056458 -0.000017423 0.000021357 0.000032482 -0.000040107 -0.000023578 -0.000034488 -0.000011743 -0.000014524 0.000023818 0.000028427 0.000027620 -0.000251005 -0.000075851 -0.000028541 -0.000092724 -0.000073899 -0.000048776 -0.000133824 -0.000032656 0.000024940 0.000292815 0.000191278 0.000040754 0.000016782 -0.000010326 -0.000005373 0.000013160 -0.000030986 -0.000034233 0.000024166 0.000025357 -0.000067252 0.000004278 -0.000023178 -0.000028659 0.000008784 0.000002041 -0.000008472 0.000001013 0.000001105 0.000002284 -0.000001701 0.000001681 0.000004612 -0.000000112 -0.000001901 -0.000001502 -0.000004055 0.000002016 0.000016851 0.000011674 -0.000000661 -0.000006094 253.66319999999985 AuxInfo=1/0/N:13,11,12,7,8,15,16,9,10,17,5,6,14,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27ClSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2;s5;s5;s6;s6;s7;s8;s11s12;s2s3s4;s9;s10;s1s15s16;s7;s8;s4;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000188034 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H10ClNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.66319999999985 0 1 AuxInfo=1/0/N:13,11,12,7,8,15,16,9,10,17,5,6,14,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27ClSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2;s5;s5;s6;s6;s7;s8;s11s12;s2s3s4;s9;s10;s1s15s16;s7;s8;s4;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2442.inp" -scrdir="/scratch/" chk=000188034-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 000188034 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 35 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000275 0.000078 0.092013 0.032832 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.066657e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1231.6732176973 206 472 206 68 68 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.66319999999985 AuxInfo=1/0/N:13,11,12,7,8,15,16,9,10,17,5,6,14,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27ClSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2;s5;s5;s6;s6;s7;s8;s11s12;s2s3s4;s9;s10;s1s15s16;s7;s8;s4;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.454171 0.000000 6.654831 2.806269 0.000000 8.474156 2.697934 2.360338 0.000000 9.553965 4.112148 3.022841 1.429665 0.000000 4.620482 1.835333 3.064459 4.108810 5.399029 0.000000 10.847995 5.036555 4.416417 2.429811 1.420417 6.536069 0.000000 9.545239 4.912571 2.952103 2.503805 1.419112 5.840043 2.459117 0.000000 4.108569 2.837375 3.048487 4.682705 5.804044 1.413560 7.066323 5.970469 0.000000 4.106186 2.797315 4.192586 5.099847 6.399910 1.414340 7.466393 6.881063 2.455935 0.000000 11.988774 6.397255 5.419946 3.731189 2.451946 7.817227 1.409209 2.837054 8.246553 8.761741 0.000000 10.833178 6.298317 4.315983 3.773504 2.440640 7.248120 2.816262 1.411814 7.334880 8.271414 2.440129 0.000000 11.990308 6.943545 5.387775 4.263072 2.834969 8.134466 2.448733 2.461600 8.371748 9.125533 1.414443 1.413470 0.000000 7.128495 1.913921 1.249381 1.381668 2.525286 2.889351 3.753667 3.052725 3.336353 3.994740 4.966098 4.459563 5.259316 0.000000 2.793799 4.148780 4.167295 6.011509 7.076436 2.445132 8.381292 7.102521 1.412825 2.834651 9.520500 8.424264 9.547836 4.640621 0.000000 2.792056 4.123124 5.076829 6.349549 7.582552 2.448674 8.729563 7.895901 2.839443 1.413404 9.979714 9.264330 10.227040 5.143071 2.464286 0.000000 1.824298 4.630150 5.040178 6.709599 7.851162 2.796185 9.109092 7.968375 2.429842 2.427262 10.295610 9.308739 10.393169 5.379956 1.408469 1.408269 0.000000 11.052219 4.910153 4.915369 2.638576 2.187230 6.574209 1.097710 3.453866 7.262911 7.425793 2.174897 3.913969 3.441773 4.017806 8.619490 8.763265 9.267206 0.000000 8.665615 4.681465 2.243869 2.754679 2.179889 5.287327 3.447659 1.091611 5.239164 6.344439 3.928651 2.183969 3.452801 2.770761 6.263374 7.227135 7.167484 4.355015 0.000000 8.835163 2.614401 3.222949 1.024118 2.089201 4.295561 2.542550 3.386894 5.082212 5.164480 3.948646 4.529569 4.765823 2.053356 6.440911 6.511022 7.030017 2.300844 3.760435 0.000000 4.967241 2.983648 2.691035 4.375138 5.367781 2.180701 6.641552 5.445951 1.092608 3.446664 7.754641 6.764563 7.816041 3.086669 2.173497 3.932051 3.421926 6.912726 4.711533 4.873010 0.000000 4.967884 2.911833 4.675115 5.127919 6.449282 2.180172 7.368415 7.090478 3.446401 1.094276 8.689895 8.456365 9.181485 4.245099 3.928822 2.175992 3.421950 7.205377 6.691459 5.017046 4.349871 0.000000 12.971621 7.185840 6.451922 4.597978 3.441270 8.704063 2.168996 3.932421 9.205278 9.609264 1.095391 3.436803 2.182173 5.903084 10.506838 10.871276 11.253022 2.494264 5.024006 4.629683 8.726416 9.458408 0.000000 11.018193 7.033182 4.746344 4.662776 3.429519 7.782566 3.911846 2.165312 7.714703 8.806172 3.434668 1.095594 2.177493 5.136989 8.685990 9.683002 9.605699 5.009555 2.502687 5.499502 7.114847 9.078222 4.345748 0.000000 12.973272 8.037644 6.403010 5.357850 3.929859 9.206423 3.441467 3.452046 9.403640 10.193563 2.182243 2.182607 1.094893 6.338512 10.550148 11.272292 11.410763 4.346282 4.356541 5.840272 8.822786 10.251282 2.518798 2.513726 0.000000 2.924634 5.018289 4.649883 6.664408 7.613785 3.439755 8.957447 7.483747 2.181353 3.928058 10.019825 8.736595 9.929674 5.295012 1.093447 3.451931 2.179027 9.278423 6.571626 7.181693 2.510216 5.022206 11.035394 8.888339 10.888588 0.000000 2.923293 4.979878 6.037091 7.194964 8.428335 3.443572 9.524753 8.773861 3.932821 2.183392 10.777906 10.125267 11.057349 6.057849 3.452498 1.093407 2.179702 9.511456 8.130792 7.290898 5.025426 2.514937 11.639941 10.549513 12.096771 4.351039 0.000000 C13H10ClNOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.66319999999985 AuxInfo=1/0/N:13,11,12,7,8,15,16,9,10,17,5,6,14,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:27ClSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2;s5;s5;s6;s6;s7;s8;s11s12;s2s3s4;s9;s10;s1s15s16;s7;s8;s4;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2545944 0.1247514 0.1167932 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= 42580 LenC2= 6980 LenP2D= 22135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 8.95D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 188 189 189 189 189 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1488.16288644028 -1487.76244751914 0.400438921145 -1488.32830856336 -0.565861044227 -1488.42685005174 -0.098541488377 -1488.48969207713 -0.062842025392 -1488.49879362774 -0.009101550602 -1488.50012355500 -0.001329927263 -1488.50023686814 -0.000113313140 -1488.50025235717 -0.000015489031 -1488.50030163552 -0.000049278346 -1488.50029628001 0.000005355505 -1488.50030236476 -0.000006084745 -1488.50030237359 -0.000000008834 -1488.50030250840 -0.000000134815 -1488.50030251403 -0.000000005629 -1488.50030251441 -0.000000000374 -1488.50030251443 -0.000000000024 -1488.50030251445 -0.000000000022 -1488.50030251 18 1.482964265726e+03 -5.969527781555e+03 1.766389995617e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 939524096 MDV= 712072196 LenX= 712072196 LenY= 712029319 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= 21321 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746248. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.12D-14 1.19D-09 XBig12= 5.92D+02 1.49D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.12D-14 1.19D-09 XBig12= 1.73D+02 2.97D+00. 81 vectors produced by pass 2 Test12= 1.12D-14 1.19D-09 XBig12= 1.22D+00 1.08D-01. 81 vectors produced by pass 3 Test12= 1.12D-14 1.19D-09 XBig12= 9.61D-04 4.05D-03. 71 vectors produced by pass 4 Test12= 1.12D-14 1.19D-09 XBig12= 2.24D-07 3.98D-05. 16 vectors produced by pass 5 Test12= 1.12D-14 1.19D-09 XBig12= 3.37D-11 4.53D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.19D-09 XBig12= 6.00D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.29D-14 Solved reduced A of dimension 414 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.049 7.496 161.598 5.662 -11.322 89.480 496.914 32.164 366.706 17.179 -32.566 157.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1382.700S 2017-10-26T05:49:04.000+02:00 -100.70607 -88.10728 -18.77539 -14.06833 -10.04270 -9.97503 -9.97088 -9.95463 -9.93068 -9.92946 -9.92810 -9.92761 -9.92338 -9.92047 -9.91692 -9.91400 -9.91317 -9.18508 -7.70883 -7.01085 -6.99715 -6.99674 -5.73191 -5.72692 -5.71843 -0.98789 -0.89096 -0.81809 -0.78554 -0.77518 -0.72287 -0.69951 -0.69385 -0.68889 -0.64675 -0.59630 -0.57416 -0.57229 -0.54249 -0.53113 -0.50497 -0.47123 -0.45084 -0.43926 -0.42910 -0.42012 -0.40768 -0.40577 -0.40012 -0.39678 -0.38776 -0.38203 -0.36813 -0.35304 -0.34404 -0.33213 -0.33166 -0.31782 -0.31611 -0.29775 -0.28860 -0.27186 -0.25043 -0.24596 -0.23845 -0.23392 -0.22003 -0.20679 -0.06758 -0.05907 -0.05640 -0.04968 -0.02012 -0.01587 -0.01195 0.00734 0.05316 0.08185 0.08826 0.09316 0.10768 0.12279 0.12937 0.13754 0.13908 0.14687 0.15378 0.16147 0.17699 0.19144 0.19536 0.20206 0.20971 0.21502 0.24027 0.24438 0.25559 0.26727 0.27521 0.28241 0.28407 0.29157 0.30652 0.31598 0.32093 0.32273 0.32698 0.33394 0.33855 0.34783 0.35142 0.35827 0.37001 0.37533 0.37753 0.38205 0.38678 0.39058 0.39476 0.39585 0.39849 0.40338 0.41468 0.42424 0.42598 0.42775 0.44677 0.46388 0.46702 0.47147 0.49119 0.50190 0.51424 0.52811 0.55247 0.58647 0.58835 0.59214 0.60158 0.60666 0.61673 0.61908 0.63105 0.64437 0.65845 0.68458 0.69120 0.70337 0.72234 0.73618 0.75863 0.78039 0.79778 0.82294 0.83042 0.83649 0.89467 0.89838 0.91688 0.92834 0.93381 0.94085 0.96235 0.96734 0.98794 1.00963 1.02152 1.04117 1.08134 1.10686 1.12544 1.15553 1.18490 1.20359 1.26618 1.30505 1.33252 1.38931 1.43826 1.46963 1.66549 5.11588 5.14555 5.21207 5.87181 5.90273 5.90678 7.45311 8.79721 22.25435 22.28193 22.38809 22.48862 22.53182 22.54549 22.55100 22.60941 22.62002 22.65939 22.66177 22.75519 22.75813 31.46954 41.51366 191.71312 217.69640 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl S O N C C C C C C C C C C C C C H H H H H H H H H H -0.054252 0.110716 -0.187158 -0.413828 0.475003 -0.146676 -0.432176 -0.338884 -0.155690 -0.237122 -0.195563 -0.212070 -0.250975 -0.046221 -0.210989 -0.196370 -0.093243 0.223423 0.296242 0.328162 0.269300 0.256866 0.230174 0.230139 0.232366 0.259408 0.259419 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 S O N C C C C C C C C C C C C C -0.054252 0.110716 -0.187158 -0.085666 0.475003 -0.146676 -0.208753 -0.042642 0.113610 0.019744 0.034611 0.018069 -0.018610 -0.046221 0.048419 0.063049 -0.093243 0.00000 1.29222487e+00 8.05198611e-01 -8.39944673e-02 3.16049477e+02 7.49565484e+00 1.61598011e+02 5.66249696e+00 -1.13222527e+01 8.94801836e+01 -7.1783 -3.7097 -0.0032 -0.0026 0.0002 8.4479 14.9642 24.3854 41.3470 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3882 24.2931 41.3270 61.6676 73.2491 102.7661 142.6159 191.4247 223.9990 240.7732 292.7447 321.0752 334.5240 341.2300 406.6372 408.2542 438.2651 489.5322 502.1130 509.8111 564.4331 608.5089 614.2627 619.5344 633.6736 695.5232 696.2140 716.1282 767.4990 776.7840 817.2643 820.5667 841.6895 844.6288 916.8861 944.3860 958.8908 974.0739 985.1619 990.0669 998.2337 1026.4165 1067.7305 1071.1956 1088.3119 1103.2676 1117.2993 1174.5636 1181.9855 1191.9576 1251.4070 1285.9566 1322.2996 1362.9034 1380.9608 1383.2757 1430.4544 1456.6822 1484.7146 1510.7901 1576.0819 1580.2195 1603.5655 1614.5716 1674.3919 3114.6049 3136.0476 3148.1042 3154.6887 3165.8642 3168.2069 3177.1402 3186.4533 3193.7915 3512.5366 6.4886 4.8366 6.0721 8.0319 5.3368 8.1263 7.5977 10.3014 9.0802 4.0083 7.3724 5.1144 13.7716 7.9440 2.9040 2.8969 8.1169 4.0600 2.9472 6.4006 7.6921 8.8593 6.4672 6.8435 1.2394 2.3046 3.2083 7.3064 1.6533 7.2368 1.3508 1.3575 1.3119 5.0730 1.4270 1.3352 1.3730 1.3608 6.1593 5.8259 1.3104 2.2851 7.3187 1.8953 1.7025 1.3600 3.2382 1.0502 1.1197 1.1130 2.3218 1.2353 1.4126 4.8261 4.0813 6.1328 2.2498 2.1846 2.3276 1.8458 6.3501 7.9366 5.1703 5.9916 8.1470 1.0888 1.0869 1.0935 1.0892 1.0893 1.0997 1.0970 1.0975 1.0953 1.0765 0.0008 0.0017 0.0061 0.0180 0.0169 0.0506 0.0910 0.2224 0.2684 0.1369 0.3723 0.3106 0.9080 0.5450 0.2829 0.2845 0.9186 0.5732 0.4378 0.9801 1.4438 1.9328 1.4377 1.5476 0.2932 0.6569 0.9162 2.2077 0.5738 2.5727 0.5316 0.5385 0.5476 2.1323 0.7068 0.7016 0.7438 0.7607 3.5221 3.3647 0.7693 1.4184 4.9160 1.2813 1.1881 0.9753 2.3817 0.8537 0.9217 0.9316 2.1423 1.2036 1.4552 5.2817 4.5858 6.9140 2.7124 2.7312 3.0231 2.4823 9.2937 11.6767 7.8333 9.2025 13.4575 6.2233 6.2983 6.3848 6.3866 6.4325 6.5034 6.5241 6.5657 6.5826 7.8256 1.0850 0.3197 0.3060 1.4144 3.0195 0.2485 1.9347 2.2152 12.0852 3.5299 1.5817 0.1613 2.1283 3.6945 0.0101 0.1148 31.6711 27.8806 30.0631 0.7850 53.3919 0.4300 0.7079 0.4053 47.0020 32.9406 13.7931 4.7397 101.5710 83.2901 23.4233 36.2162 4.6737 80.2187 13.1319 0.1812 0.4868 0.0853 0.7111 101.7498 1.7777 1.0276 13.0879 95.9053 50.1429 8.1726 156.2142 0.4282 1.7598 3.1064 104.9147 0.8292 74.1870 0.7638 12.3803 79.7892 136.0786 102.1828 90.9470 378.4526 17.3445 2.0975 39.0403 65.5688 142.4758 12.6544 0.1574 26.4858 1.7450 1.5458 26.1801 3.9858 0.6961 3.3999 25.2630 17 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.05 0.02 0.15 0.00 -0.01 -0.15 0.01 0.00 -0.27 0.02 0.00 0.00 0.03 0.00 0.03 0.00 -0.02 -0.08 0.04 0.00 0.24 0.02 0.01 -0.13 0.05 -0.05 -0.10 -0.07 0.02 0.00 0.05 0.00 0.29 0.03 0.01 -0.08 0.04 0.01 0.13 0.01 0.00 -0.15 0.04 -0.04 -0.03 -0.09 0.03 0.07 -0.03 0.00 0.05 0.05 0.00 0.36 0.01 0.01 -0.28 0.04 0.00 0.12 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