Gaussian 09 GINC-KIMIK2063 CBGUSER 000232678 EM64L-G09RevD.01 19-Dec-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 269.55509999999987 0 1 AuxInfo=1/0/N:18,16,14,13,15,11,12,17,1,10,9,8,7,5,6,3,4,2/E:(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1,17.1/rA:24ClOO1O1O1O1O1NNNC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;s3s4;s5s6;;s8;s2s11;s9;s11s13;s1s12;s13s15;s2s7s10;s10;s14;s16;s10;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5540.inp" -scrdir="/scratch/" chk=000232678.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 000232678 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 6 7 8 9 10 10 10 11 11 12 13 13 14 15 16 18 18 18 15 12 17 8 8 9 9 17 11 13 17 18 21 12 14 15 14 16 19 16 20 22 23 24 1.7018 1.3462 1.474 1.2133 1.2247 1.2172 1.2176 1.1974 1.4705 1.4803 1.375 1.4828 1.0237 1.4142 1.41 1.4259 1.3924 1.4151 1.1061 1.3831 1.1011 1.1046 1.1052 1.1073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 3 4 5 5 6 17 17 18 8 8 12 2 2 11 9 9 14 11 11 13 1 1 12 13 13 15 2 2 7 10 10 10 22 22 23 2 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 4 11 11 6 13 13 18 21 21 12 14 14 11 15 15 14 16 16 13 19 19 12 16 16 15 20 20 7 10 10 22 23 24 23 24 24 121.7702 124.8452 117.7625 117.374 125.7169 117.1686 117.1144 117.6251 118.4704 116.3338 122.7045 117.7605 119.5067 125.4898 114.8173 119.5164 119.6623 118.8597 121.4778 119.7253 119.7083 120.5645 118.5665 120.6768 120.7547 118.956 119.7248 121.3167 118.9278 105.3052 134.7159 108.6343 112.3249 110.8425 109.1623 107.8182 107.9495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 12 12 3 3 4 4 5 5 6 6 18 18 21 21 17 17 17 21 21 21 8 8 14 14 8 8 12 12 2 2 11 11 9 9 16 16 9 9 14 14 1 1 12 12 2 2 2 2 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 12 12 17 17 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 18 18 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 11 15 7 10 12 14 12 14 14 16 14 16 2 7 2 7 22 23 24 22 23 24 2 15 2 15 13 19 13 19 1 16 1 16 11 19 11 19 15 20 15 20 13 20 13 20 -48.6496 136.23 -32.464 157.572 175.0686 -6.8798 -6.4104 171.6412 0.0142 179.8671 -179.8575 -0.0046 -167.3632 25.0312 -18.7841 173.6103 -155.8344 83.3057 -37.5456 54.9186 -65.9414 173.2074 0.0541 174.964 -177.9648 -3.0549 -176.071 3.4249 2.0452 -178.4589 -2.9698 177.5388 -178.4049 2.1037 179.8078 0.3163 -0.0411 -179.5326 179.2169 -0.2215 -0.933 179.6286 -179.5936 -0.1646 -0.113 179.316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 144 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 24 24 24 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= 7750 NPrTT= 40298 LenC2= 6718 LenP2D= 22096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.87D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00494 0.00630 0.00826 0.01177 0.01625 0.01631 0.01801 0.01981 0.02005 0.02031 0.02060 0.02097 0.02138 0.02312 0.06017 0.07225 0.07535 0.08371 0.09871 0.10783 0.15773 0.15876 0.15932 0.16002 0.16113 0.16268 0.21745 0.22295 0.22595 0.24112 0.24392 0.24947 0.24982 0.24997 0.25009 0.25040 0.25265 0.26051 0.27338 0.28756 0.31082 0.32405 0.32896 0.33109 0.33154 0.33238 0.33642 0.34532 0.34684 0.36692 0.38949 0.40402 0.42907 0.43348 0.43820 0.45897 0.48202 0.50359 0.54539 0.64243 0.71061 0.94219 0.95508 0.96580 1.03165 RFO step: Lambda=-3.94251847D-07. 1 2 3 0.00231629 0.00000697 0.00000000 0.00000297 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.40626 2.60869 2.79542 2.42918 2.43936 2.43516 2.43785 2.35035 2.81163 2.80663 2.56278 2.77536 1.92938 2.70029 2.65951 2.69058 2.65052 2.66730 2.06502 2.64471 2.06482 2.08656 2.08695 2.08013 2.07575 2.16938 2.05228 2.06044 2.17623 2.05521 2.05175 2.13127 2.04945 2.09999 2.13535 2.02535 2.12072 2.19135 2.04316 2.04847 2.07769 2.07282 2.13266 2.06877 2.10101 2.11330 2.07291 2.07795 2.13222 2.06269 2.09456 2.12578 2.13688 1.86314 2.28140 1.93286 1.93221 1.89304 1.90821 1.90091 1.89592 -0.85245 2.31167 -0.29874 2.90034 2.83635 -0.36826 -0.35313 2.72545 0.00560 -3.14066 -3.13558 0.00135 3.11136 0.03380 -0.10561 3.10001 -2.14398 2.01966 -0.05891 1.07513 -1.04442 -3.12299 -0.08625 3.03276 3.12176 -0.04242 -3.04235 0.08423 0.03681 -3.11980 -0.01956 3.13738 -3.14052 0.01642 3.13232 0.00585 -0.00444 -3.13091 3.12585 0.00301 -0.02056 3.13978 -3.11213 0.01036 0.01407 3.13656 0.00000 -0.00004 0.00020 0.00021 -0.00014 -0.00007 -0.00003 -0.00020 0.00000 0.00005 -0.00005 -0.00003 -0.00002 -0.00003 0.00002 0.00004 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00005 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00007 0.00007 -0.00001 -0.00010 0.00009 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00008 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00004 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00020 0.00085 0.00024 -0.00008 -0.00011 -0.00007 -0.00029 0.00014 0.00016 -0.00013 0.00003 -0.00010 0.00000 0.00004 0.00017 -0.00019 0.00013 0.00009 -0.00007 0.00003 0.00001 -0.00004 0.00002 -0.00005 -0.00007 -0.00015 0.00021 0.00015 -0.00002 -0.00013 -0.00019 0.00023 0.00009 0.00020 0.00015 -0.00031 -0.00031 0.00017 0.00014 0.00012 0.00007 -0.00019 0.00037 -0.00031 -0.00006 -0.00001 0.00008 -0.00006 0.00007 -0.00001 -0.00006 0.00011 -0.00040 0.00029 0.00002 -0.00027 0.00053 -0.00019 -0.00012 0.00003 -0.00245 -0.00253 0.00134 0.00130 0.00190 0.00261 0.00162 0.00233 -0.00006 0.00010 -0.00003 0.00013 0.00032 0.00028 0.00231 0.00228 -0.00054 -0.00013 -0.00034 -0.00259 -0.00219 -0.00239 0.00131 0.00139 0.00054 0.00062 -0.00096 -0.00083 -0.00024 -0.00011 -0.00031 -0.00050 -0.00038 -0.00057 -0.00006 -0.00019 -0.00022 -0.00035 0.00010 0.00008 0.00026 0.00024 -0.00003 -0.00002 0.00015 0.00017 0.00002 -0.00003 0.00051 0.00018 -0.00009 -0.00002 0.00002 -0.00013 -0.00006 0.00007 -0.00004 -0.00006 0.00001 0.00006 0.00007 0.00005 -0.00002 0.00000 -0.00005 -0.00001 -0.00002 0.00004 0.00006 -0.00010 -0.00022 -0.00001 -0.00005 0.00007 -0.00002 0.00002 0.00000 0.00023 -0.00015 -0.00012 -0.00014 0.00000 0.00012 -0.00008 0.00018 -0.00012 -0.00005 -0.00006 0.00011 -0.00012 0.00003 0.00009 -0.00011 0.00003 0.00008 -0.00006 0.00000 0.00006 -0.00020 -0.00014 0.00035 0.00007 0.00034 -0.00061 0.00015 -0.00001 0.00005 -0.00235 -0.00137 0.00109 0.00086 0.00186 0.00144 0.00231 0.00189 0.00001 -0.00020 0.00003 -0.00017 0.00004 -0.00020 -0.00058 -0.00082 -0.00019 -0.00065 -0.00054 0.00045 -0.00001 0.00010 0.00058 -0.00040 0.00103 0.00005 0.00026 0.00005 -0.00016 -0.00037 -0.00073 -0.00073 0.00017 0.00017 -0.00015 0.00007 0.00007 0.00028 0.00036 0.00019 0.00014 -0.00002 -0.00026 -0.00010 -0.00026 -0.00010 0.00004 -0.00023 0.00137 0.00042 -0.00017 -0.00014 -0.00005 -0.00042 0.00008 0.00024 -0.00017 -0.00003 -0.00009 0.00005 0.00011 0.00022 -0.00021 0.00013 0.00004 -0.00009 0.00001 0.00006 0.00002 -0.00007 -0.00027 -0.00008 -0.00019 0.00028 0.00013 0.00000 -0.00013 0.00004 0.00008 -0.00003 0.00005 0.00015 -0.00019 -0.00039 0.00034 0.00002 0.00008 0.00001 -0.00009 0.00025 -0.00028 0.00003 -0.00012 0.00011 0.00001 0.00001 -0.00002 0.00001 -0.00009 -0.00054 0.00065 0.00009 0.00007 -0.00007 -0.00004 -0.00013 0.00008 -0.00480 -0.00390 0.00243 0.00216 0.00376 0.00405 0.00393 0.00422 -0.00005 -0.00010 0.00000 -0.00005 0.00035 0.00009 0.00173 0.00146 -0.00073 -0.00079 -0.00088 -0.00214 -0.00221 -0.00230 0.00189 0.00099 0.00157 0.00067 -0.00070 -0.00078 -0.00040 -0.00048 -0.00104 -0.00123 -0.00022 -0.00040 -0.00020 -0.00012 -0.00015 -0.00007 0.00045 0.00027 0.00040 0.00022 -0.00030 -0.00011 -0.00011 0.00007 3.40630 2.60846 2.79679 2.42961 2.43919 2.43502 2.43780 2.34994 2.81171 2.80687 2.56261 2.77533 1.92929 2.70035 2.65962 2.69081 2.65030 2.66743 2.06506 2.64463 2.06483 2.08661 2.08697 2.08006 2.07548 2.16930 2.05208 2.06072 2.17636 2.05521 2.05162 2.13130 2.04953 2.09997 2.13540 2.02550 2.12054 2.19097 2.04351 2.04849 2.07776 2.07283 2.13258 2.06902 2.10072 2.11334 2.07279 2.07806 2.13224 2.06270 2.09455 2.12578 2.13678 1.86260 2.28205 1.93295 1.93228 1.89297 1.90817 1.90078 1.89600 -0.85725 2.30777 -0.29631 2.90250 2.84011 -0.36421 -0.34920 2.72967 0.00555 -3.14076 -3.13557 0.00131 3.11171 0.03388 -0.10389 3.10147 -2.14470 2.01887 -0.05979 1.07299 -1.04662 -3.12529 -0.08436 3.03375 3.12332 -0.04175 -3.04305 0.08345 0.03640 -3.12028 -0.02060 3.13615 -3.14073 0.01602 3.13212 0.00573 -0.00460 -3.13098 3.12631 0.00328 -0.02015 3.14000 -3.11243 0.01025 0.01396 3.13664 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000045 0.009083 0.002319 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.081986e-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 1 2 2 3 4 5 6 7 8 9 10 10 10 11 11 12 13 13 14 15 16 18 18 18 15 12 17 8 8 9 9 17 11 13 17 18 21 12 14 15 14 16 19 16 20 22 23 24 1.8025 1.3805 1.4793 1.2855 1.2909 1.2886 1.2901 1.2438 1.4879 1.4852 1.3562 1.4687 1.021 1.4289 1.4074 1.4238 1.4026 1.4115 1.0928 1.3995 1.0927 1.1042 1.1044 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 3 3 4 5 5 6 17 17 18 8 8 12 2 2 11 9 9 14 11 11 13 1 1 12 13 13 15 2 2 7 10 10 10 22 22 23 2 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 4 11 11 6 13 13 18 21 21 12 14 14 11 15 15 14 16 16 13 19 19 12 16 16 15 20 20 7 10 10 22 23 24 23 24 24 118.9318 124.2964 117.5868 118.0546 124.6888 117.7546 117.5565 122.1125 117.4249 120.3207 122.3464 116.0438 121.5085 125.5552 117.0646 117.3684 119.0428 118.764 122.1927 118.532 120.3788 121.0834 118.769 119.0579 122.1674 118.1833 120.0096 121.7981 122.434 106.7501 130.7149 110.7449 110.7076 108.4632 109.3322 108.9141 108.6285 -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 = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 17 17 12 12 3 3 4 4 5 5 6 6 18 18 21 21 17 17 17 21 21 21 8 8 14 14 8 8 12 12 2 2 11 11 9 9 16 16 9 9 14 14 1 1 12 2 2 2 2 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 12 12 17 17 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 18 18 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 11 15 7 10 12 14 12 14 14 16 14 16 2 7 2 7 22 23 24 22 23 24 2 15 2 15 13 19 13 19 1 16 1 16 11 19 11 19 15 20 15 20 13 20 13 -48.8419 132.4488 -17.1168 166.1773 162.5107 -21.0997 -20.233 156.1567 0.3207 -179.9465 -179.6552 0.0776 178.2678 1.9364 -6.0512 177.6173 -122.8408 115.718 -3.3755 61.6006 -59.8406 -178.9341 -4.9415 173.7643 178.8635 -2.4307 -174.3136 4.8262 2.1088 -178.7514 -1.1206 179.7587 -179.9383 0.941 179.4687 0.3352 -0.2546 -179.3881 179.0982 0.1724 -1.1778 179.8964 -178.3121 0.5935 0.8062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 269.55509999999987 AuxInfo=1/0/N:18,16,14,13,15,11,12,17,1,10,9,8,7,5,6,3,4,2/E:(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1,17.1/rA:24ClOO1O1O1O1O1NNNC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;s3s4;s5s6;;s8;s2s11;s9;s11s13;s1s12;s13s15;s2s7s10;s10;s14;s16;s10;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74383 1.22402 0.97467 1.00933 1.09612 0.91553 1.80202 1.78510 1.80151 0.22654 0.22810 0.22732 0.92380 0.70689 0.90882 0.87648 0.54069 0.92425 1.13224 0.85941 0.93949 0.88720 0.99725 1.28585 1.18568 0.17499 0.42923 0.40046 1.13260 0.85891 0.98425 0.90902 1.29635 1.01481 1.03794 0.37232 0.21293 0.33282 1.13258 0.85892 0.97869 0.91989 0.94226 1.35569 1.05946 0.16004 0.41639 0.35650 1.13260 0.85891 0.98377 0.90524 1.34283 0.96562 1.04024 0.40570 0.18912 0.34241 1.13260 0.85892 0.98326 0.90412 1.21704 1.08472 1.04818 0.33225 0.26104 0.34895 1.13245 0.85919 0.97561 0.83075 1.24869 1.08808 1.08020 0.37881 0.36856 0.20435 1.15947 0.83053 0.89967 0.55470 0.99038 1.00775 0.99246 0.11034 0.14086 0.27139 1.15948 0.83052 0.90107 0.55279 1.02816 0.97284 0.98798 0.18737 0.06538 0.28398 1.15917 0.83119 0.82699 0.71383 0.94833 1.16684 0.98921 0.10200 0.43821 0.17082 1.17427 0.81391 0.75929 0.34605 0.89184 0.83749 0.88248 -0.17403 -0.10818 0.22671 1.17436 0.81388 0.77652 0.23780 0.80580 0.93651 0.81752 -0.05328 -0.06788 0.14809 1.17433 0.81395 0.76533 0.36416 0.79568 0.94304 0.85954 -0.05709 -0.32246 0.21115 1.17434 0.81397 0.75114 0.62525 0.91009 0.97444 0.74292 0.22122 0.16381 0.18747 1.17428 0.81389 0.74365 0.68860 0.94908 0.82554 0.85346 0.06913 -0.05765 0.25493 1.17436 0.81398 0.75398 0.56074 0.93591 0.93573 0.75204 0.13584 0.15347 0.18529 1.17453 0.81406 0.80226 0.14960 0.83299 0.78410 0.84793 0.10707 0.12497 0.09816 1.17425 0.81443 0.73252 0.70526 0.81989 0.92312 0.94180 0.11589 0.17952 0.20246 0.49114 0.17950 0.49804 0.19093 0.48743 0.17494 0.51068 0.25466 0.50935 0.23980 0.50497 0.22899 4.8798 1.8777 -2.4364 5.7684 -106.7560 -117.0851 -109.4753 -1.3939 -4.1535 0.3106 4.3495 -5.9796 1.6301 -1.3939 -4.1535 0.3106 219.7722 -71.6694 -21.9794 -15.9120 -23.3846 -15.9937 -13.8572 -36.1608 -8.8108 -5.4901 -4527.7167 -1817.4482 -311.3444 -3.6086 -153.3994 -5.4121 134.2096 -175.3882 122.8020 -1116.6025 -779.0922 -341.6810 34.6634 -47.3884 1.3537 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.55509999999987 AuxInfo=1/0/N:18,16,14,13,15,11,12,17,1,10,9,8,7,5,6,3,4,2/E:(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1,17.1/rA:24ClOO1O1O1O1O1NNNC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;s3s4;s5s6;;s8;s2s11;s9;s11s13;s1s12;s13s15;s2s7s10;s10;s14;s16;s10;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.940530 0.000000 6.434697 4.271736 0.000000 5.492376 2.781416 2.277881 0.000000 6.402903 6.410856 4.822129 6.235638 0.000000 5.313081 6.365560 6.292401 7.112206 2.284078 0.000000 4.701750 2.389290 3.804725 2.978026 6.828970 7.229954 0.000000 5.336490 3.032399 1.285469 1.290854 5.037730 6.078432 3.024452 0.000000 5.256260 5.687044 5.049114 6.046123 1.288630 1.290053 6.378444 4.941711 0.000000 4.792268 2.276790 5.144055 3.256738 8.391224 8.562018 2.363600 4.066389 7.804733 0.000000 4.099855 2.498319 2.374350 2.384653 4.174143 4.790370 3.095640 1.487852 3.773876 4.265393 0.000000 2.783267 1.380462 3.672640 2.889812 5.042798 5.035645 2.838474 2.555499 4.309664 3.554479 1.428934 0.000000 4.074615 4.202322 4.139796 4.755264 2.376750 2.375468 5.026559 3.746943 1.485207 6.331262 2.415288 2.824494 0.000000 4.622563 3.768240 2.739435 3.590431 2.767550 3.640090 4.261346 2.456229 2.489112 5.651807 1.407353 2.474775 1.402592 0.000000 1.802515 2.391954 4.806612 4.279336 4.787927 4.161350 3.943078 3.824963 3.767858 4.624915 2.437133 1.423795 2.411814 2.820210 0.000000 2.767346 3.694656 5.018001 5.059106 3.646352 2.762807 4.927851 4.309718 2.493113 5.928995 2.827118 2.471354 1.411473 2.463531 1.399523 0.000000 4.129454 1.479275 4.175195 2.681565 7.141705 7.359694 1.243753 3.104585 6.571874 1.356166 3.100612 2.463680 5.119771 4.438854 3.609493 4.814527 0.000000 6.132743 3.694119 5.859806 4.121873 9.524314 9.832235 2.963750 4.982002 9.025548 1.468657 5.429062 4.891101 7.579407 6.797585 5.992514 7.260944 2.472589 0.000000 5.715303 4.666449 2.398181 3.884376 2.450526 3.990982 4.844388 2.644465 2.712138 6.351135 2.174915 3.463517 2.178078 1.092764 3.912970 3.453961 5.156350 7.383097 0.000000 2.923261 4.574120 6.078987 6.132865 3.975053 2.423579 5.862123 5.401087 2.696221 6.796431 3.919555 3.467619 2.174592 3.445062 2.182684 1.092655 5.731607 8.137873 4.345502 0.000000 4.599242 2.312903 5.587792 3.499542 8.618415 8.660231 3.220977 4.413132 7.965518 1.020982 4.515710 3.665965 6.481833 5.894703 4.619983 5.969177 2.038888 2.171024 6.651711 6.783758 0.000000 6.360713 4.297364 6.909580 5.147599 10.350246 10.477549 3.740384 5.987544 9.761925 2.127182 6.287591 5.571778 8.305328 7.645922 6.514246 7.836348 3.214343 1.104158 8.305693 8.627672 2.572707 0.000000 6.916061 4.295149 5.948068 4.114872 9.964331 10.434168 3.685281 5.148327 9.554650 2.126876 5.835048 5.459620 8.118084 7.216437 6.664054 7.906629 3.173834 1.104365 7.704924 8.833530 2.562760 1.801703 0.000000 6.409378 3.974337 5.568830 4.202324 9.288831 9.713139 2.528125 4.859332 8.865781 2.095850 5.352916 4.979650 7.475667 6.642702 6.103273 7.272363 2.541150 1.100759 7.148571 8.169959 3.024634 1.794098 1.791066 0.000000 0.5813540 0.2524018 0.1857362 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= 191 191 191 191 191 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 7750 NPrTT= 40298 LenC2= 6686 LenP2D= 21887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.25D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 192 192 192 192 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1382.18978692082 -1381.99567616718 0.194110753640 -1382.52591395445 -0.530237787276 -1382.38223115508 0.143682799369 -1382.63625992741 -0.254028772327 -1382.72712294809 -0.090863020679 -1382.73194007259 -0.004817124502 -1382.73345905594 -0.001518983354 -1382.73426426106 -0.000805205118 -1382.73431920254 -0.000054941475 -1382.73432165317 -0.000002450629 -1382.73429990304 0.000021750122 -1382.73429924177 0.000000661273 -1382.73429981381 -0.000000572038 -1382.73430010213 -0.000000288315 -1382.73430025375 -0.000000151622 -1382.73430025799 -0.000000004242 -1382.73430025898 -0.000000000990 -1382.73430025934 -0.000000000358 -1382.73430025930 0.000000000034 -1382.73430025933 -0.000000000030 -1382.73430026 21 1.379060767217e+03 -6.196997624715e+03 1.964346150193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 402653184 MDV= 200497137 LenX= 200497137 LenY= 200456696 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91985680e+00 7.38739537e-01 -9.58562564e-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 17 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.015373862 0.045532156 -0.008496692 0.017015865 0.008316800 -0.014670027 -0.041799450 -0.088597036 0.023247441 0.090043612 0.009623358 -0.020033280 -0.028525925 -0.092593366 0.018096209 -0.059148957 0.078153821 -0.013409131 -0.004269691 -0.015505892 0.065900259 -0.040059901 0.058564394 -0.004336349 0.071622498 0.010626684 -0.003703723 0.003380228 -0.018120255 0.015722540 -0.019461277 0.011324453 0.002318690 -0.005474475 0.001011046 -0.003177888 0.014801815 0.008856273 -0.001676341 -0.001600174 -0.017631595 0.003398451 -0.009921929 -0.037642125 0.008012584 -0.018211383 0.000592945 -0.000195782 0.015201925 0.024790031 -0.065372258 0.006097005 0.007011644 0.001387769 0.002543376 0.007435545 -0.001726149 0.002871932 -0.004208100 0.000783004 -0.005268800 0.002547791 0.002737384 -0.000319877 -0.001103495 0.000693034 -0.001739589 -0.000321681 -0.001184044 -0.003150691 0.001336604 -0.004315702 0.092593366 0.030083566 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1382.77363154007 -1382.77371030898 -0.000078768911 -1382.77369984133 0.000010467648 -1382.77371084999 -0.000011008661 -1382.77377893149 -0.000068081496 -1382.77377611612 0.000002815375 -1382.77377920396 -0.000003087846 -1382.77377907931 0.000000124651 -1382.77377937989 -0.000000300582 -1382.77377938945 -0.000000009555 -1382.77377938957 -0.000000000123 -1382.77377939022 -0.000000000651 -1382.77377939023 -0.000000000009 -1382.77377939022 0.000000000015 -1382.77377939 14 1.377687489268e+03 -6.141064590396e+03 1.937423567661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 402653184 MDV= 200497137 LenX= 200497137 LenY= 200456696 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74385 1.22399 0.97498 1.00973 1.09676 0.92190 1.80144 1.78413 1.80148 0.22700 0.22868 0.22765 0.91129 0.68778 0.90465 0.89938 0.58653 0.94044 1.13233 0.85933 0.94520 0.90076 0.98131 1.28728 1.16792 0.19478 0.43350 0.39198 1.13278 0.85879 0.99457 0.93239 1.23643 1.03058 1.01431 0.38448 0.26620 0.32092 1.13276 0.85880 0.99124 0.93948 0.92022 1.34665 1.01859 0.21267 0.43805 0.33184 1.13278 0.85879 0.99402 0.92963 1.32350 0.93226 1.02594 0.41968 0.21440 0.35340 1.13277 0.85880 0.99334 0.92879 1.20464 1.03052 1.04763 0.35756 0.26990 0.36711 1.13253 0.85914 0.97698 0.85335 1.24790 1.08706 1.04741 0.39788 0.37873 0.24054 1.15966 0.83048 0.89376 0.64551 0.96571 0.98247 0.96065 0.14061 0.16728 0.22746 1.15966 0.83047 0.89481 0.64227 0.99943 0.94663 0.96505 0.17693 0.06662 0.29813 1.15908 0.83128 0.82332 0.68845 0.94877 1.17039 1.01078 0.07722 0.43853 0.19868 1.17434 0.81391 0.76205 0.35903 0.89297 0.82007 0.87037 -0.17750 -0.11492 0.20940 1.17439 0.81392 0.77349 0.26473 0.79337 0.92839 0.81957 -0.05190 -0.07134 0.15023 1.17436 0.81397 0.76639 0.36768 0.78458 0.94499 0.85492 -0.08052 -0.29719 0.20112 1.17434 0.81395 0.75433 0.62070 0.90738 0.97200 0.74666 0.19802 0.16481 0.18180 1.17442 0.81391 0.73862 0.74132 0.93068 0.79092 0.83874 0.03823 -0.05339 0.24890 1.17436 0.81398 0.75638 0.56349 0.92803 0.93888 0.75306 0.14010 0.15209 0.18264 1.17456 0.81426 0.80144 0.13877 0.83452 0.79204 0.82571 0.09516 0.13149 0.09929 1.17424 0.81444 0.73348 0.70412 0.81799 0.95021 0.92419 0.10341 0.19340 0.18231 0.49501 0.16753 0.49948 0.18077 0.48695 0.16511 0.51010 0.25069 0.50952 0.24366 0.50519 0.22180 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 Cl O O O O O O N N N C C C C C C C C H H H H H H 0.028320 -0.294401 -0.171439 -0.190292 -0.184400 -0.191064 -0.221533 0.026414 0.019990 -0.346513 0.390273 0.405147 0.469695 -0.533993 -0.262354 -0.403011 0.292765 -0.597796 0.337459 0.319747 0.347946 0.239209 0.246822 0.273008 0.00000 2.20059031e+00 1.18119969e+00 -8.63841725e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5933 3.0023 -2.1957 6.7172 -102.8740 -117.4624 -111.1492 4.0188 -0.6085 1.2976 7.6212 -6.9672 -0.6540 4.0188 -0.6085 1.2976 260.7636 -57.6593 -5.1500 -12.1581 -6.7334 -10.9600 -11.8426 -28.1762 -4.8415 -5.9417 -4506.7788 -1876.4895 -352.2637 95.7011 -32.1378 38.8173 171.2441 -111.9584 161.9700 -1110.3237 -802.9294 -363.0502 49.4241 -22.2250 12.3026 0 -1382.7737794 5.062E-9 8.613E-5 5.6661779,-5.1799381,-0.4862398,2.9878714,-0.4524373,0.9647663 C01 [X(C8H6Cl1N3O6)] 2.2005903 1.1811997 -0.8638417 @ 0.000009853 0.000001259 -0.000002400 -0.000127460 -0.000058417 -0.000230590 -0.000100341 -0.000160174 0.000091872 -0.000119327 0.000024112 0.000072609 0.000029520 0.000065468 -0.000016806 0.000026995 -0.000012095 -0.000001146 0.000018035 0.000063347 -0.000190466 0.000259103 0.000164341 -0.000134311 -0.000103023 -0.000057263 0.000018991 -0.000065987 -0.000045241 -0.000016432 0.000011739 -0.000044697 -0.000029753 0.000048251 0.000057719 0.000043335 0.000045831 -0.000047097 0.000007783 -0.000046718 0.000068786 -0.000004082 -0.000059983 0.000032031 0.000021470 0.000023448 0.000017335 -0.000010065 0.000140233 -0.000102548 0.000394109 -0.000014522 0.000001110 -0.000027199 0.000006025 -0.000003079 -0.000002036 0.000000273 -0.000000375 0.000000236 0.000007225 0.000020721 0.000026138 0.000014498 0.000007803 0.000006496 0.000008519 -0.000009028 0.000002245 -0.000012188 0.000015983 -0.000019998 269.55509999999987 AuxInfo=1/0/N:18,16,14,13,15,11,12,17,1,10,9,8,7,5,6,3,4,2/E:(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1,17.1/rA:24ClOO1O1O1O1O1NNNC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;s3s4;s5s6;;s8;s2s11;s9;s11s13;s1s12;s13s15;s2s7s10;s10;s14;s16;s10;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000232678 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H6ClN3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.55509999999987 0 1 AuxInfo=1/0/N:18,16,14,13,15,11,12,17,1,10,9,8,7,5,6,3,4,2/E:(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1,17.1/rA:24ClOO1O1O1O1O1NNNC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;s3s4;s5s6;;s8;s2s11;s9;s11s13;s1s12;s13s15;s2s7s10;s10;s14;s16;s10;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6427.inp" -scrdir="/scratch/" chk=000232678-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232678 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000367 0.000091 0.018682 0.005969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.757110e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1443.1798084680 200 468 200 70 70 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 24 24 24 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 0 269.55509999999987 AuxInfo=1/0/N:18,16,14,13,15,11,12,17,1,10,9,8,7,5,6,3,4,2/E:(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1,17.1/rA:24ClOO1O1O1O1O1NNNC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;s3s4;s5s6;;s8;s2s11;s9;s11s13;s1s12;s13s15;s2s7s10;s10;s14;s16;s10;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.940529 0.000000 6.434696 4.271736 0.000000 5.492375 2.781416 2.277881 0.000000 6.402903 6.410855 4.822129 6.235638 0.000000 5.313081 6.365560 6.292402 7.112206 2.284078 0.000000 4.701749 2.389290 3.804725 2.978026 6.828970 7.229954 0.000000 5.336490 3.032400 1.285468 1.290854 5.037730 6.078433 3.024452 0.000000 5.256259 5.687044 5.049114 6.046122 1.288630 1.290054 6.378444 4.941711 0.000000 4.792268 2.276791 5.144055 3.256738 8.391225 8.562018 2.363601 4.066389 7.804733 0.000000 4.099855 2.498319 2.374351 2.384653 4.174143 4.790370 3.095640 1.487852 3.773876 4.265393 0.000000 2.783267 1.380461 3.672640 2.889811 5.042798 5.035646 2.838474 2.555499 4.309664 3.554479 1.428934 0.000000 4.074615 4.202322 4.139797 4.755263 2.376750 2.375468 5.026559 3.746944 1.485206 6.331262 2.415288 2.824494 0.000000 4.622563 3.768239 2.739435 3.590430 2.767550 3.640091 4.261345 2.456229 2.489112 5.651807 1.407352 2.474775 1.402593 0.000000 1.802514 2.391954 4.806613 4.279336 4.787927 4.161350 3.943078 3.824964 3.767857 4.624916 2.437133 1.423796 2.411814 2.820210 0.000000 2.767345 3.694655 5.018001 5.059105 3.646352 2.762808 4.927850 4.309718 2.493113 5.928995 2.827118 2.471354 1.411473 2.463531 1.399522 0.000000 4.129453 1.479275 4.175195 2.681564 7.141704 7.359694 1.243753 3.104585 6.571874 1.356167 3.100612 2.463679 5.119771 4.438853 3.609493 4.814527 0.000000 6.132743 3.694119 5.859805 4.121873 9.524313 9.832235 2.963750 4.982002 9.025548 1.468657 5.429062 4.891101 7.579407 6.797584 5.992514 7.260943 2.472589 0.000000 5.715302 4.666449 2.398182 3.884376 2.450526 3.990982 4.844388 2.644465 2.712138 6.351136 2.174915 3.463517 2.178077 1.092763 3.912970 3.453961 5.156349 7.383096 0.000000 2.923261 4.574119 6.078987 6.132865 3.975053 2.423579 5.862123 5.401087 2.696221 6.796431 3.919555 3.467619 2.174592 3.445062 2.182684 1.092655 5.731607 8.137873 4.345502 0.000000 4.599242 2.312904 5.587792 3.499542 8.618415 8.660232 3.220977 4.413133 7.965518 1.020981 4.515711 3.665965 6.481834 5.894703 4.619984 5.969177 2.038888 2.171024 6.651711 6.783758 0.000000 6.360713 4.297364 6.909580 5.147599 10.350246 10.477550 3.740385 5.987545 9.761925 2.127182 6.287591 5.571778 8.305329 7.645922 6.514246 7.836348 3.214343 1.104159 8.305693 8.627672 2.572707 0.000000 6.916061 4.295150 5.948068 4.114872 9.964330 10.434168 3.685281 5.148327 9.554650 2.126876 5.835049 5.459619 8.118084 7.216437 6.664054 7.906629 3.173834 1.104365 7.704924 8.833529 2.562760 1.801703 0.000000 6.409377 3.974337 5.568830 4.202324 9.288831 9.713140 2.528126 4.859332 8.865781 2.095850 5.352916 4.979650 7.475668 6.642702 6.103274 7.272363 2.541151 1.100758 7.148571 8.169958 3.024633 1.794098 1.791065 0.000000 C8H6ClN3O6 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 0 269.55509999999987 AuxInfo=1/0/N:18,16,14,13,15,11,12,17,1,10,9,8,7,5,6,3,4,2/E:(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1,17.1/rA:24ClOO1O1O1O1O1NNNC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;s3s4;s5s6;;s8;s2s11;s9;s11s13;s1s12;s13s15;s2s7s10;s10;s14;s16;s10;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.5813541 0.2524018 0.1857362 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= 7750 NPrTT= 40298 LenC2= 6686 LenP2D= 21887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.25D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1382.18126419087 -1381.73628942161 0.444974769261 -1382.32165128976 -0.585361868150 -1381.55711337991 0.764537909845 -1382.71785965377 -1.160746273861 -1382.69034799957 0.027511654202 -1382.56679459024 0.123553409330 -1382.76346804138 -0.196673451136 -1382.77275343244 -0.009285391066 -1382.77354808372 -0.000794651274 -1382.77377015552 -0.000222071807 -1382.77378003695 -0.000009881423 -1382.77373827949 0.000041757457 -1382.77373343918 0.000004840308 -1382.77373855486 -0.000005115678 -1382.77373862891 -0.000000074053 -1382.77373879312 -0.000000164212 -1382.77373882079 -0.000000027672 -1382.77373882694 -0.000000006146 -1382.77373882793 -0.000000000986 -1382.77373882794 -0.000000000015 -1382.77373882796 -0.000000000016 -1382.77373883 22 1.377687812427e+03 -6.141065540630e+03 1.937424180907e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216572. IVT= 141322 IEndB= 141322 NGot= 402653184 MDV= 200496813 LenX= 200496813 LenY= 200456372 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= 20100 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206082706. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.21D-14 1.33D-09 XBig12= 6.80D+02 9.84D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.21D-14 1.33D-09 XBig12= 9.20D+02 7.52D+00. 72 vectors produced by pass 2 Test12= 1.21D-14 1.33D-09 XBig12= 2.48D+00 2.89D-01. 72 vectors produced by pass 3 Test12= 1.21D-14 1.33D-09 XBig12= 5.69D-03 8.61D-03. 68 vectors produced by pass 4 Test12= 1.21D-14 1.33D-09 XBig12= 1.72D-06 1.10D-04. 26 vectors produced by pass 5 Test12= 1.21D-14 1.33D-09 XBig12= 2.57D-10 1.09D-06. 3 vectors produced by pass 6 Test12= 1.21D-14 1.33D-09 XBig12= 4.84D-14 2.95D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 385 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.667 6.399 165.849 -13.691 -5.390 71.408 449.943 37.038 426.506 -68.138 -39.845 142.182 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1307.500S 2017-12-20T00:05:46.000+01:00 -100.74304 -18.85184 -18.82612 -18.82528 -18.82305 -18.82294 -18.78624 -14.23916 -14.23480 -14.07000 -10.08494 -10.04680 -10.02069 -10.01805 -10.01063 -9.97922 -9.97742 -9.95757 -9.22180 -7.04822 -7.03375 -7.03286 -1.13759 -1.13348 -1.05468 -0.98385 -0.98128 -0.97873 -0.89592 -0.86941 -0.82559 -0.79149 -0.74308 -0.70530 -0.68669 -0.66597 -0.59670 -0.58988 -0.56679 -0.55096 -0.52054 -0.51380 -0.49836 -0.49434 -0.48940 -0.46554 -0.46252 -0.45729 -0.45253 -0.44047 -0.43907 -0.42127 -0.41460 -0.40102 -0.38693 -0.38083 -0.37291 -0.33877 -0.32547 -0.30402 -0.29254 -0.29072 -0.28686 -0.28162 -0.27729 -0.27411 -0.26376 -0.26080 -0.26001 -0.25553 -0.16427 -0.15974 -0.09121 -0.07649 -0.06016 -0.03733 0.01705 0.03133 0.03782 0.04919 0.05702 0.08376 0.10228 0.11181 0.11999 0.12435 0.13060 0.13207 0.13840 0.15102 0.17292 0.17563 0.18315 0.19571 0.20683 0.21772 0.22176 0.23012 0.24907 0.25568 0.26448 0.28122 0.28529 0.28772 0.30881 0.31232 0.32552 0.32687 0.33793 0.34292 0.34941 0.35241 0.36371 0.38082 0.39231 0.40229 0.42507 0.45183 0.45786 0.46946 0.47537 0.48028 0.49625 0.50707 0.51842 0.53275 0.53343 0.54189 0.54670 0.57355 0.57862 0.58721 0.59171 0.62401 0.62725 0.64925 0.65301 0.66316 0.67875 0.68296 0.69671 0.71551 0.72375 0.74746 0.75836 0.79587 0.80246 0.81308 0.82311 0.82688 0.86378 0.88375 0.88784 0.89385 0.91660 0.94330 0.97453 0.98461 0.99220 1.02834 1.03905 1.05167 1.06303 1.07872 1.10148 1.13188 1.23761 1.24217 1.30826 1.34739 1.36893 1.40837 1.52707 1.56341 1.65049 1.69284 1.73498 1.78622 5.84145 5.87432 5.87957 8.79098 22.18803 22.35014 22.49365 22.51456 22.53003 22.58924 22.63762 22.71537 31.30380 31.33105 31.43525 41.42549 41.43032 41.49971 41.50402 41.53336 41.55554 217.69555 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 Cl O O O O O O N N N C C C C C C C C H H H H H H 0.028377 -0.294430 -0.171456 -0.190312 -0.184419 -0.191086 -0.221524 0.026382 0.019958 -0.346475 0.390510 0.405235 0.469829 -0.534250 -0.262558 -0.402888 0.292674 -0.597867 0.337545 0.319702 0.347947 0.239227 0.246842 0.273036 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O O O O N N N C C C C C C C C 0.028377 -0.294430 -0.171456 -0.190312 -0.184419 -0.191086 -0.221524 0.026382 0.019958 0.001472 0.390510 0.405235 0.469829 -0.196705 -0.262558 -0.083186 0.292674 0.161239 0.00000 2.13741238e+00 1.40268063e+00 -6.69815462e-01 2.28666766e+02 6.39882278e+00 1.65848576e+02 -1.36911176e+01 -5.38976894e+00 7.14075694e+01 -9.0314 -3.7293 -0.0010 -0.0007 0.0014 2.3755 35.4846 48.0420 50.9659 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 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 35.4732 48.0357 50.9598 56.4560 77.9520 100.5269 122.7798 136.0765 154.4627 161.8343 175.7677 201.0217 228.9667 272.5550 308.4441 326.7361 336.0742 350.1634 387.5085 455.7295 480.2964 514.1684 528.4203 581.8366 603.3836 651.4069 663.9245 676.6201 681.0361 705.7284 711.8870 760.5505 777.1442 817.4506 844.7277 895.3432 929.7724 956.4818 1025.6112 1062.4235 1125.8748 1128.2915 1152.8327 1174.7174 1179.3380 1201.2107 1218.3100 1255.0555 1362.2597 1376.1779 1391.5984 1408.3458 1436.9840 1444.3337 1464.2413 1481.3806 1516.0488 1576.9273 1597.9135 1763.6344 2995.2989 3080.5585 3125.1842 3190.3406 3191.5623 3569.8127 7.3210 6.9506 5.6055 14.7872 6.2499 1.1891 8.1971 8.8341 12.4958 5.0841 7.6561 5.2003 5.9694 7.0630 9.7287 12.8254 9.8312 13.1831 11.6006 6.5590 6.9825 7.2398 6.0963 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