Gaussian 09 GINC-KIMIK2026 CBGUSER 000251755 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 235.9488609999999 0 1 AuxInfo=1/0/N:13,12,10,11,8,9,1,2,7,5,6,4,3/E:(3,4)(5,6)(7,8)/CRV:11.1,13.4/rA:27ClClP4OOO1NCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s7;s7;s1s8;s2s9;s4;s12;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1733.inp" -scrdir="/scratch/" chk=000251755.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251755 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 35 31 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 1 1 1 1 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 1 2 3 3 3 3 4 5 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 10 11 4 5 6 7 12 24 8 9 10 14 15 11 16 17 18 19 20 21 13 22 23 25 26 27 1.789 1.7882 1.6322 1.6648 1.4741 1.7421 1.466 0.992 1.4892 1.4836 1.5342 1.1148 1.1176 1.5349 1.1175 1.1197 1.113 1.1053 1.112 1.1055 1.5149 1.1077 1.1139 1.0956 1.1004 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 4 4 4 5 5 6 3 3 3 3 8 7 7 7 10 10 14 7 7 7 11 11 16 1 1 1 8 8 18 2 2 2 9 9 20 4 4 4 13 13 22 12 12 12 25 25 26 3 3 3 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 6 7 6 7 7 12 24 8 9 9 10 14 15 14 15 15 11 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 13 22 23 22 23 23 25 26 27 26 27 27 103.6067 114.8262 104.6959 112.7381 100.9701 118.1494 116.8385 115.6964 115.5495 114.9644 115.9205 106.7306 112.2647 112.8678 110.0395 109.5175 105.4343 114.5235 108.4663 108.4433 109.6116 110.3129 105.0374 108.2697 108.2041 108.3047 111.4562 112.2617 108.2223 107.6361 107.827 107.9719 113.3899 112.6103 107.1893 103.2875 110.534 107.3539 112.4367 112.3147 110.5673 111.7164 111.019 111.3826 108.1389 108.2008 106.1542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 4 6 7 4 4 5 5 6 6 3 3 3 3 3 3 9 9 9 3 3 3 8 8 8 7 7 7 14 14 14 15 15 15 7 7 7 16 16 16 17 17 17 4 4 4 22 22 22 23 23 23 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 4 4 4 5 5 5 7 7 7 7 7 7 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 24 24 24 8 9 8 9 8 9 13 22 23 10 14 15 10 14 15 11 16 17 11 16 17 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 25 26 27 25 26 27 25 26 27 41.1528 164.5302 -64.2674 115.1455 -9.5933 -136.627 -47.1592 173.6417 -154.5314 66.2695 82.0848 -57.1143 -162.532 -42.0529 78.6164 118.8542 -120.5014 -1.5036 -102.342 18.3023 137.3001 66.2341 -170.9938 -57.4336 -72.8102 49.9619 163.5221 -179.7568 -60.8598 60.7368 58.1854 177.0824 -61.3209 -57.2723 61.6247 -176.7787 177.0859 -63.7372 58.1962 54.935 174.112 -63.9547 -60.2528 58.9242 -179.1424 -174.1074 -53.3084 64.7608 66.7199 -172.4811 -54.4119 -58.7532 62.0458 -179.885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 137 162 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= 7021 NPrTT= 33208 LenC2= 6275 LenP2D= 19584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.00D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00307 0.00400 0.00453 0.00524 0.00594 0.00653 0.01157 0.01735 0.02896 0.04374 0.05094 0.05208 0.05329 0.05435 0.05519 0.05646 0.05706 0.05766 0.05788 0.05845 0.05971 0.08959 0.09226 0.09608 0.10721 0.12051 0.12678 0.12788 0.13375 0.13418 0.14908 0.15406 0.15969 0.15999 0.16016 0.16045 0.16167 0.16517 0.18624 0.20407 0.21136 0.22006 0.22425 0.22521 0.22912 0.23626 0.24046 0.24878 0.27114 0.27484 0.29020 0.29226 0.31010 0.31339 0.31833 0.31959 0.32044 0.32257 0.32506 0.32613 0.32871 0.33086 0.33220 0.33268 0.33734 0.34107 0.34205 0.36453 0.37532 0.38067 0.40448 0.43459 0.47984 0.52525 RFO step: Lambda=-6.35310032D-07. 1 2 3 0.00268603 0.00000658 0.00000000 0.00000388 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 3.57133 3.57174 3.25436 3.28574 3.00331 3.29238 2.83010 1.87379 2.80714 2.80559 2.90297 2.09048 2.08449 2.91147 2.08729 2.08354 2.07591 2.07847 2.07887 2.07912 2.88222 2.08784 2.09266 2.08988 2.08539 2.08369 1.86760 1.96356 1.79491 1.97586 1.72872 2.10484 2.10422 1.96342 2.08473 2.07355 2.05728 1.91259 1.92358 1.92734 1.91570 1.91053 1.87374 1.95185 1.88796 1.90761 1.91592 1.92294 1.87567 1.90403 1.85037 1.84616 1.95691 1.96600 1.93303 1.89680 1.85335 1.84700 1.96387 1.97001 1.92498 1.85168 1.88777 1.91530 1.95211 1.96159 1.89374 1.91605 1.94254 1.92701 1.89450 1.89276 1.88988 0.42398 2.60465 -1.38753 1.84809 -0.32511 -2.57630 -0.73625 2.80006 -2.65401 0.88230 1.46668 -1.28020 2.88634 -1.29983 0.76315 2.01381 -2.15944 -0.09211 -1.51886 0.59108 2.65841 1.29834 -2.87294 -0.83574 -1.45474 0.65717 2.69437 3.05837 -1.18060 1.01391 0.94366 2.98788 -1.10080 -1.10873 0.93548 3.13000 3.08444 -1.15131 1.04120 0.98883 3.03626 -1.05441 -1.07346 0.97397 -3.11670 3.09243 -1.09285 1.00653 1.03779 3.13570 -1.04811 -1.09748 1.00042 3.09981 -0.00004 -0.00006 0.00018 0.00013 0.00024 -0.00010 0.00014 -0.00005 -0.00013 0.00002 0.00003 -0.00007 0.00003 0.00004 -0.00001 -0.00004 0.00000 0.00002 -0.00004 0.00002 0.00005 0.00000 0.00000 -0.00003 0.00007 0.00009 -0.00005 0.00004 0.00007 -0.00005 0.00008 -0.00009 0.00010 -0.00002 0.00005 -0.00004 -0.00001 0.00010 -0.00004 -0.00005 -0.00003 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00006 0.00005 -0.00005 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00003 0.00000 0.00015 -0.00009 -0.00003 -0.00003 -0.00004 0.00005 0.00004 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00008 0.00001 -0.00002 0.00001 0.00002 0.00010 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00003 -0.00001 -0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00031 0.00030 0.00006 0.00032 -0.00003 0.00011 0.00014 0.00004 -0.00005 0.00027 -0.00008 0.00008 -0.00008 0.00001 -0.00005 0.00004 0.00002 0.00004 -0.00004 0.00000 -0.00002 0.00006 0.00004 0.00004 0.00000 -0.00002 -0.00031 0.00033 0.00003 -0.00021 0.00031 -0.00018 0.00009 -0.00045 0.00052 -0.00033 -0.00020 0.00028 -0.00017 0.00016 -0.00018 0.00010 -0.00020 0.00003 -0.00004 0.00019 -0.00006 -0.00007 -0.00004 -0.00015 -0.00020 0.00000 0.00053 -0.00018 -0.00005 -0.00006 0.00001 -0.00002 0.00001 0.00006 0.00000 -0.00010 -0.00003 0.00013 0.00047 0.00001 -0.00047 0.00000 -0.00008 -0.00023 0.00015 -0.00003 0.00020 0.00218 0.00191 0.00192 0.00311 0.00306 0.00318 0.00084 0.00091 0.00107 0.00113 0.00119 0.00126 -0.00140 -0.00091 -0.00143 0.00012 -0.00004 -0.00029 0.00002 -0.00013 -0.00039 -0.00025 -0.00034 -0.00031 -0.00035 -0.00044 -0.00041 -0.00133 -0.00135 -0.00112 -0.00118 -0.00120 -0.00097 -0.00089 -0.00092 -0.00069 0.00026 0.00024 0.00029 0.00034 0.00032 0.00037 0.00047 0.00045 0.00050 -0.00051 -0.00037 -0.00032 -0.00067 -0.00054 -0.00049 -0.00041 -0.00027 -0.00022 -0.00017 -0.00023 -0.00001 0.00023 0.00025 -0.00019 0.00007 -0.00002 -0.00027 -0.00009 0.00010 -0.00013 0.00011 0.00006 -0.00001 -0.00006 -0.00001 0.00000 -0.00005 0.00004 0.00009 -0.00007 0.00003 -0.00011 0.00009 0.00019 -0.00035 0.00027 0.00033 -0.00041 0.00048 -0.00029 -0.00008 -0.00008 0.00025 -0.00015 0.00008 0.00010 0.00013 -0.00046 -0.00006 0.00018 0.00012 0.00000 -0.00010 -0.00028 0.00004 0.00023 0.00010 -0.00011 -0.00024 0.00033 0.00013 -0.00002 -0.00010 -0.00006 0.00014 -0.00001 0.00004 -0.00010 -0.00001 0.00046 -0.00085 -0.00016 -0.00035 0.00031 0.00053 0.00014 -0.00002 0.00032 -0.00010 -0.00008 -0.00027 0.00158 0.00099 0.00104 0.00247 0.00265 0.00291 0.00068 0.00017 0.00082 0.00031 0.00113 0.00063 -0.00258 -0.00318 -0.00313 0.00172 0.00179 0.00173 0.00217 0.00224 0.00218 0.00115 0.00114 0.00105 0.00061 0.00060 0.00051 0.00151 0.00122 0.00118 0.00132 0.00103 0.00099 0.00111 0.00082 0.00078 0.00014 0.00030 0.00025 0.00023 0.00040 0.00034 -0.00006 0.00011 0.00005 -0.00093 -0.00098 -0.00112 0.00000 -0.00004 -0.00018 -0.00065 -0.00070 -0.00084 0.00014 0.00006 0.00005 0.00055 0.00022 -0.00007 0.00022 0.00001 -0.00033 0.00018 0.00002 -0.00006 0.00003 0.00008 -0.00006 -0.00002 0.00001 0.00004 -0.00009 0.00004 0.00007 -0.00001 0.00007 -0.00007 0.00009 0.00017 -0.00066 0.00060 0.00036 -0.00062 0.00079 -0.00048 0.00001 -0.00054 0.00077 -0.00048 -0.00012 0.00038 -0.00004 -0.00030 -0.00025 0.00028 -0.00008 0.00002 -0.00014 -0.00009 -0.00002 0.00016 0.00006 -0.00026 -0.00044 0.00033 0.00066 -0.00019 -0.00014 -0.00012 0.00015 -0.00003 0.00005 -0.00004 -0.00001 0.00036 -0.00088 -0.00003 0.00012 0.00032 0.00005 0.00014 -0.00009 0.00009 0.00005 -0.00011 -0.00007 0.00376 0.00289 0.00296 0.00558 0.00571 0.00609 0.00152 0.00108 0.00189 0.00144 0.00233 0.00188 -0.00398 -0.00409 -0.00456 0.00184 0.00176 0.00144 0.00220 0.00211 0.00180 0.00090 0.00080 0.00074 0.00026 0.00016 0.00010 0.00018 -0.00014 0.00005 0.00014 -0.00017 0.00001 0.00022 -0.00009 0.00009 0.00040 0.00054 0.00054 0.00057 0.00071 0.00071 0.00042 0.00055 0.00055 -0.00144 -0.00135 -0.00144 -0.00067 -0.00058 -0.00067 -0.00106 -0.00097 -0.00106 3.57147 3.57180 3.25441 3.28629 3.00353 3.29231 2.83032 1.87381 2.80681 2.80578 2.90300 2.09042 2.08453 2.91154 2.08723 2.08352 2.07592 2.07851 2.07879 2.07916 2.88229 2.08783 2.09273 2.08980 2.08548 2.08385 1.86694 1.96417 1.79527 1.97524 1.72952 2.10436 2.10423 1.96288 2.08550 2.07306 2.05715 1.91297 1.92354 1.92704 1.91546 1.91081 1.87366 1.95187 1.88782 1.90752 1.91590 1.92310 1.87573 1.90377 1.84993 1.84650 1.95757 1.96580 1.93289 1.89668 1.85350 1.84698 1.96392 1.96997 1.92497 1.85205 1.88689 1.91527 1.95223 1.96191 1.89380 1.91618 1.94245 1.92710 1.89455 1.89265 1.88981 0.42774 2.60754 -1.38457 1.85367 -0.31940 -2.57021 -0.73473 2.80114 -2.65212 0.88374 1.46901 -1.27831 2.88236 -1.30393 0.75859 2.01565 -2.15768 -0.09066 -1.51667 0.59319 2.66021 1.29923 -2.87215 -0.83500 -1.45448 0.65733 2.69447 3.05854 -1.18074 1.01396 0.94380 2.98771 -1.10078 -1.10851 0.93539 3.13009 3.08484 -1.15077 1.04174 0.98940 3.03698 -1.05370 -1.07305 0.97453 -3.11615 3.09100 -1.09420 1.00509 1.03713 3.13512 -1.04877 -1.09854 0.99945 3.09874 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000245 0.000051 0.008007 0.002688 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.086302e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 3 4 5 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 10 11 4 5 6 7 12 24 8 9 10 14 15 11 16 17 18 19 20 21 13 22 23 25 26 27 1.8899 1.8901 1.7221 1.7387 1.5893 1.7423 1.4976 0.9916 1.4855 1.4847 1.5362 1.1062 1.1031 1.5407 1.1045 1.1026 1.0985 1.0999 1.1001 1.1002 1.5252 1.1048 1.1074 1.1059 1.1035 1.1026 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A44 A45 A46 A47 4 4 4 5 5 6 3 3 3 3 8 7 7 7 10 10 14 7 7 7 11 11 16 1 1 1 8 8 18 2 2 2 9 9 20 4 4 4 13 13 22 12 12 12 25 25 26 3 3 3 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 6 7 6 7 7 12 24 8 9 9 10 14 15 14 15 15 11 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 13 22 23 22 23 23 25 26 27 26 27 27 107.0053 112.5038 102.8409 113.2085 99.0486 120.5985 120.5628 112.4957 119.446 118.8055 117.8732 109.5833 110.213 110.4287 109.7616 109.4654 107.3573 111.8327 108.1719 109.2979 109.774 110.1764 107.4682 109.0927 106.0185 105.7774 112.1227 112.6433 110.7546 108.6789 106.1893 105.8256 112.5214 112.8732 110.2934 106.0935 108.1614 109.7385 111.8475 112.3907 108.5034 109.7813 111.2996 110.4097 108.5471 108.4474 108.2821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 5 6 7 4 6 7 4 4 5 5 6 6 3 3 3 3 3 3 9 9 9 3 3 3 8 8 8 7 7 7 14 14 14 15 15 15 7 7 7 16 16 16 17 17 17 4 4 4 22 22 22 23 23 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 4 4 4 5 5 5 7 7 7 7 7 7 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 12 12 12 24 24 24 8 9 8 9 8 9 13 22 23 10 14 15 10 14 15 11 16 17 11 16 17 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 25 26 27 25 26 27 25 26 24.2922 149.2354 -79.4996 105.8875 -18.6272 -147.611 -42.1839 160.4316 -152.0634 50.5521 84.0346 -73.3499 165.375 -74.475 43.7251 115.3827 -123.7266 -5.2773 -87.0244 33.8663 152.3156 74.3892 -164.6075 -47.8845 -83.3503 37.653 154.376 175.2316 -67.6436 58.0927 54.0679 171.1927 -63.071 -63.5255 53.5993 179.3356 176.7254 -65.9653 59.6565 56.6558 173.9651 -60.4131 -61.5049 55.8044 -178.5737 177.1834 -62.6157 57.6702 59.4612 179.6621 -60.052 -62.8809 57.3199 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.9488609999999 AuxInfo=1/0/N:13,12,10,11,8,9,1,2,7,5,6,4,3/E:(3,4)(5,6)(7,8)/CRV:11.1,13.4/rA:27ClClP4OOO1NCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s7;s7;s1s8;s2s9;s4;s12;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.941939 0.000000 5.200036 4.906676 0.000000 4.837422 6.421852 1.632187 0.000000 6.281155 5.219534 1.664817 2.591172 0.000000 6.092607 4.774661 1.474100 2.618666 2.615666 0.000000 4.016821 4.070606 1.742080 2.672367 2.628739 2.762396 0.000000 2.697263 4.764353 2.736857 3.040438 3.967097 3.535358 1.489206 0.000000 4.903504 2.686370 2.723540 4.032839 3.149686 3.314544 1.483626 2.520012 0.000000 1.789016 5.746064 3.748609 3.648983 4.614129 4.847188 2.426299 1.534200 3.380921 0.000000 5.661374 1.788170 3.289872 4.740709 3.990660 3.180550 2.539187 3.212584 1.534904 4.429645 0.000000 4.796132 7.131170 2.640825 1.466043 2.890509 3.919190 3.181573 3.553011 4.529098 3.546873 5.583980 0.000000 5.497175 8.561609 3.859955 2.337753 4.151394 4.886840 4.594983 4.722630 5.993479 4.626874 6.947545 1.514897 0.000000 2.871013 4.285157 3.503119 4.036406 4.758326 3.980757 2.172206 1.114782 2.604817 2.183720 2.887338 4.660729 5.809726 0.000000 2.855485 5.516052 2.729415 2.618701 4.210936 3.325365 2.181822 1.117613 3.387640 2.179113 3.826600 3.380851 4.281362 1.776217 0.000000 4.575795 2.821698 3.680202 4.781432 4.050349 4.378716 2.121364 2.698849 1.117478 3.164897 2.180845 5.069372 6.536865 2.578634 3.752006 0.000000 5.773968 2.882509 2.904712 4.293019 2.699637 3.557122 2.122692 3.441614 1.119651 4.114175 2.191513 4.630134 6.125249 3.691509 4.257895 1.775279 0.000000 2.384009 6.446054 3.636120 3.173732 4.299699 4.913377 2.699124 2.200411 3.875367 1.113015 5.065600 2.695906 3.693532 3.120038 2.550186 3.825708 4.390832 0.000000 2.379968 5.434797 4.270402 4.439043 4.860514 5.401148 2.706687 2.204581 3.223282 1.105268 4.408895 4.210583 5.410387 2.562566 3.117568 2.683179 3.856622 1.797160 0.000000 6.327819 2.377310 3.001507 4.539737 3.690104 2.468131 2.892007 3.717053 2.224330 5.065280 1.112003 5.557160 6.834278 3.569501 4.081944 3.133103 2.575126 5.553062 5.202912 0.000000 5.191848 2.374765 3.700307 4.934251 4.734876 3.498211 2.836516 2.968049 2.209688 4.269091 1.105479 5.864345 7.135643 2.327946 3.465581 2.580375 3.130941 5.055806 4.361294 1.784718 0.000000 5.580722 7.040957 2.769356 2.124983 2.340429 4.088613 3.385067 4.132612 4.501047 4.123838 5.650481 1.107712 2.191541 5.207589 4.173252 5.072318 4.330452 3.296887 4.556919 5.585032 6.125802 0.000000 3.831350 6.937124 3.011191 2.089060 3.418420 4.377207 2.906222 2.985367 4.262277 2.596213 5.439462 1.113882 2.194777 4.088836 2.987908 4.575838 4.506289 1.630287 3.247379 5.630913 5.622680 1.826112 0.000000 7.211824 5.387809 2.277700 3.265874 0.992014 2.711377 3.440106 4.797952 3.729738 5.564400 4.303917 3.697987 4.792383 5.502281 4.981577 4.704602 3.151680 5.282367 5.800437 3.787534 5.127641 3.092683 4.349091 0.000000 5.786952 9.285593 4.756152 3.325089 4.840989 5.891763 5.288843 5.385788 6.649657 4.996892 7.739980 2.173385 1.095633 6.484210 5.055760 7.074178 6.724103 3.947030 5.678805 7.712778 7.952523 2.598181 2.549604 5.510643 0.000000 5.118683 8.792031 4.153715 2.527141 4.816027 5.018959 4.806758 4.619763 6.273890 4.571005 7.095889 2.168344 1.100430 5.636243 3.969040 6.790176 6.584195 3.747499 5.499706 6.999231 7.116248 3.103021 2.562291 5.470529 1.778217 0.000000 6.487378 8.911773 4.050772 2.629057 4.182895 4.867534 5.131048 5.436765 6.460961 5.548330 7.302537 2.171865 1.099083 6.501127 4.941915 7.136468 6.490213 4.671727 6.320256 7.027190 7.560533 2.518762 3.112443 4.618272 1.777822 1.758389 0.000000 0.5406966 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4.451189 5.894525 4.217124 7.008495 1.525207 0.000000 2.912711 4.493876 3.542557 4.067073 4.771418 4.178607 2.136805 1.106233 2.664644 2.175492 2.996483 4.927198 5.521171 0.000000 2.995871 5.768319 2.771918 2.627311 4.278137 3.492851 2.137113 1.103066 3.430848 2.169326 4.000595 3.599771 3.985494 1.780050 0.000000 4.453135 2.930740 3.693641 4.744605 3.926033 4.658759 2.108810 2.648056 1.104546 2.978503 2.178342 5.183206 6.240198 2.597745 3.708471 0.000000 5.745550 2.981793 2.917344 4.283297 2.514684 3.846732 2.121743 3.426490 1.102564 3.986745 2.182007 4.688611 6.036512 3.722102 4.245857 1.779550 0.000000 2.433952 6.500280 3.735711 3.185487 4.426719 5.118031 2.811138 2.199467 3.843033 1.098526 5.096343 3.014895 3.255022 3.100638 2.496349 3.681965 4.313607 0.000000 2.431395 5.323801 4.285310 4.421566 4.804328 5.579604 2.743504 2.206940 3.077067 1.099879 4.293572 4.467364 5.006182 2.569633 3.104722 2.441022 3.671923 1.809094 0.000000 6.480693 2.437634 3.141388 4.795094 3.609475 2.914001 2.848217 3.831618 2.209591 5.086328 1.100092 5.831587 7.065012 3.679447 4.307363 3.109577 2.531424 5.632489 5.112368 0.000000 5.318571 2.432510 3.839544 5.167809 4.699331 3.882716 2.805029 3.098019 2.214032 4.302730 1.100223 6.204218 7.198346 2.467897 3.710628 2.559793 3.116438 5.128766 4.293042 1.805618 0.000000 6.324152 7.819619 3.139016 2.120149 2.951322 4.261787 4.131449 4.755843 5.219828 4.852362 6.314855 1.104839 2.191144 5.828199 4.554676 5.809012 4.999472 4.046900 5.376511 6.161065 6.809599 0.000000 4.809113 6.905652 2.932415 2.142291 2.936308 4.438906 3.092129 3.518604 4.151759 3.246644 5.476100 1.107389 2.199844 4.603186 3.601095 4.469342 4.081461 2.405288 3.662624 5.632347 5.896302 1.795425 0.000000 7.387036 5.521085 2.307755 3.354266 0.991568 2.822874 3.490560 4.861625 3.769302 5.596024 4.361783 3.710979 5.194004 5.563470 5.038775 4.728594 3.166126 5.382657 5.781097 3.839112 5.203111 3.344237 3.750678 0.000000 5.678988 9.375223 4.920450 3.391503 5.171853 6.117588 5.338556 5.293617 6.590212 4.813540 7.820001 2.165873 1.105916 6.372991 4.949700 6.851195 6.624178 3.752196 5.469782 7.918296 8.073846 2.527670 2.558984 5.764616 0.000000 4.165705 8.517042 4.240162 2.692203 5.042150 5.355699 4.377442 3.937236 5.760715 3.553314 6.851366 2.183307 1.103540 4.941255 3.428560 5.968923 6.081990 2.635818 4.440215 7.038587 6.893660 3.111271 2.545825 5.759034 1.793669 0.000000 5.828903 9.236757 4.347173 2.636867 5.025426 5.164751 5.129227 5.037615 6.539281 5.039649 7.498940 2.171411 1.102639 6.060621 4.379123 6.998914 6.703931 4.172561 5.913957 7.426593 7.646951 2.539288 3.109160 5.477321 1.791815 1.788024 0.000000 0.5062746 0.3316646 0.2217430 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= 174 176 176 176 176 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 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= 7021 NPrTT= 33208 LenC2= 6244 LenP2D= 19305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.52D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 173 173 173 173 173 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1777.44932987946 -1777.37398188517 0.075347994292 -1777.69679818135 -0.322816296188 -1777.80024757340 -0.103449392043 -1777.88488757054 -0.084639997138 -1777.88646845056 -0.001580880028 -1777.88684542442 -0.000376973857 -1777.88686230134 -0.000016876915 -1777.88686440486 -0.000002103522 -1777.88708868506 -0.000224280204 -1777.88708871848 -0.000000033417 -1777.88708880638 -0.000000087899 -1777.88708905469 -0.000000248318 -1777.88708907378 -0.000000019087 -1777.88708907422 -0.000000000442 -1777.88708907429 -0.000000000070 -1777.88708907430 -0.000000000005 -1777.88708907 17 1.772812513058e+03 -6.686485891601e+03 1.895553289261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.74577466e-01 1.14536873e-01 -1.12086572e+00 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 17 15 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005685586 0.035825788 0.012737365 -0.031777009 -0.017091789 -0.011446355 -0.013926431 0.044725188 -0.073792640 0.018775226 0.017966389 0.009338385 0.006275965 -0.025600341 -0.028634488 -0.022523526 -0.070247986 0.106911477 -0.006384164 0.000791311 0.011175080 0.001465069 0.003838182 -0.001222078 0.002059439 0.000873885 -0.018555165 0.006338885 -0.021673736 -0.014889424 0.024524317 0.007418033 0.021017751 0.013106028 0.014462076 -0.005321562 0.007441102 0.004197862 0.001287149 0.004042725 -0.002109007 -0.004149439 -0.002326165 -0.002948372 -0.007062077 0.004259742 -0.002873075 0.005019930 -0.001811038 0.004716108 0.007191411 -0.011329165 0.001353531 0.003864525 0.000666625 -0.001363547 0.003056218 -0.001281082 0.005848690 -0.005881949 0.000678782 0.000076262 -0.003049946 -0.001989260 0.002317400 0.001372737 0.009422662 -0.006499317 -0.002263836 -0.000227512 0.004406586 -0.000762980 0.002285144 0.002966558 -0.005420055 -0.002643045 0.002620544 0.000488999 0.000562270 -0.003997222 -0.001009032 0.106911477 0.020262982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1777.92376899528 -1777.92386274410 -0.000093748823 -1777.92383973539 0.000023008705 -1777.92386554524 -0.000025809841 -1777.92405691262 -0.000191367385 -1777.92405701835 -0.000000105730 -1777.92405722195 -0.000000203600 -1777.92405739248 -0.000000170531 -1777.92405742993 -0.000000037445 -1777.92405743264 -0.000000002711 -1777.92405743283 -0.000000000191 -1777.92405743284 -0.000000000012 -1777.92405743284 0.000000000003 -1777.92405743 13 1.771797011186e+03 -6.616345208737e+03 1.861195774284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.698322 -100.693836 -76.527528 -18.813936 -18.806295 -18.757385 -14.048634 -9.975157 -9.970464 -9.966251 -9.963805 -9.962547 -9.907030 -9.176919 -9.172443 -7.002669 -6.998188 -6.989104 -6.988846 -6.984645 -6.984362 -6.496664 -4.713957 -4.712475 -4.711903 -0.989767 -0.948532 -0.895417 -0.870378 -0.784770 -0.773924 -0.710551 -0.700093 -0.664728 -0.603472 -0.593481 -0.577016 -0.543381 -0.496704 -0.491460 -0.461249 -0.439829 -0.437102 -0.430446 -0.412089 -0.404113 -0.386935 -0.382062 -0.370014 -0.363911 -0.359698 -0.352472 -0.346865 -0.343486 -0.337843 -0.323309 -0.294098 -0.274096 -0.269021 -0.263735 -0.263125 -0.260229 -0.257923 -0.254576 -0.223975 -0.065761 -0.039949 -0.030177 -0.015939 0.026067 0.046939 0.048275 0.060406 0.075600 0.081116 0.089380 0.092752 0.101324 0.106107 0.129201 0.136242 0.138484 0.141358 0.152162 0.161430 0.171634 0.177795 0.185982 0.191810 0.200321 0.209370 0.226153 0.244497 0.248088 0.258614 0.265335 0.273015 0.288808 0.300637 0.307440 0.319612 0.348898 0.354522 0.363503 0.383524 0.396138 0.418000 0.424009 0.441245 0.451544 0.470291 0.515826 0.561299 0.583541 0.596787 0.608034 0.622896 0.649532 0.663243 0.691537 0.702408 0.709906 0.713645 0.728403 0.737885 0.748091 0.777620 0.781469 0.821774 0.822337 0.848642 0.872417 0.880850 0.900344 0.915871 0.917279 0.942767 0.964558 0.989333 1.001883 1.022085 1.033996 1.050950 1.062612 1.078231 1.092325 1.101328 1.153728 1.157824 1.193835 1.226220 1.267677 1.351810 1.388944 1.434083 1.536213 1.724054 4.636573 4.661743 4.728418 5.895540 5.895872 5.899685 5.901881 5.912333 5.917349 6.224901 8.634792 8.667278 22.441542 22.470545 22.482383 22.571657 22.604176 22.608592 31.454801 41.385687 41.471617 41.518999 166.584864 217.505819 217.543137 137.017153 137.017156 106.133490 29.117938 29.117616 29.118651 22.048531 15.960485 15.957645 15.958837 15.957867 15.958567 15.956501 21.398419 21.398399 20.479865 20.479843 20.497482 20.497832 20.497449 20.497837 15.609380 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2.910223 2.896268 2.872588 2.943017 3.103089 3.224783 2.881575 2.893401 2.891275 2.931069 2.592444 2.719052 2.660931 2.731828 2.739870 2.797977 2.657045 2.781879 3.020733 3.087556 3.687593 3.452896 3.860496 4.984129 5.227427 11.473293 11.493142 11.504443 16.521508 16.539166 16.522997 16.532889 16.570811 16.561869 25.432193 34.752077 34.769017 57.409283 57.404387 57.407481 57.376349 57.382818 57.384642 80.072374 105.856319 105.848803 105.844550 431.449289 561.689193 561.729959 1.771797011186D+03 PT3448.300S Thu Feb 8 16:57:59 2018 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 Cl P O O O N C C C C C C H H H H H H H H H H H H H H -0.005131 -0.009240 1.360335 -0.506608 -0.696297 -0.587919 -0.490488 -0.305689 -0.345744 -0.601273 -0.608289 -0.221711 -0.669651 0.245549 0.270495 0.243768 0.269058 0.262549 0.274646 0.314558 0.260645 0.254376 0.201306 0.406093 0.212429 0.238053 0.234181 0.00000 -18.75739 -14.04863 -9.97516 -9.97046 -9.96625 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9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.22404 0.97398 1.01236 1.08242 0.92748 1.80245 1.78559 1.79930 0.22778 0.22907 0.22799 0.91479 0.70049 0.87502 0.96786 0.64759 0.91023 0.74383 1.22404 0.97395 1.01241 1.08189 0.92837 1.78841 1.80052 1.79844 0.22885 0.22794 0.22806 0.73639 0.89001 0.86395 0.70066 0.93399 0.89508 0.74225 1.22732 0.95404 1.02706 1.03780 0.22119 1.82929 1.82977 1.82984 0.16585 0.16547 0.16511 0.55035 0.55610 0.56252 0.33073 0.28493 0.18827 1.13245 0.85935 0.93812 0.96690 1.10373 1.18863 1.10265 0.38016 0.45104 0.39087 1.13238 0.85950 0.93711 0.95868 1.28259 1.03916 1.11164 0.55974 0.31135 0.48089 1.13274 0.85902 0.96900 0.99987 1.19907 1.09399 1.01530 0.48852 0.43464 0.38133 1.15927 0.83115 0.80215 0.79934 0.96794 0.93097 1.15019 0.25153 0.21221 0.43061 1.17435 0.81426 0.73668 0.60150 0.97581 0.75353 0.89566 0.19622 0.01201 0.12020 1.17435 0.81423 0.73643 0.61368 0.79849 0.93447 0.89182 0.05926 0.16812 0.12250 1.17450 0.81406 0.73797 0.76608 0.96953 0.70719 0.89856 0.27740 0.06740 0.15552 1.17448 0.81411 0.73803 0.75848 0.75665 0.93465 0.88953 0.11448 0.24054 0.13988 1.17448 0.81422 0.75218 0.60009 0.87951 0.92374 0.75771 0.10942 0.12271 0.08121 1.17422 0.81436 0.72669 0.68242 0.90808 0.88350 0.92729 0.18654 0.14959 0.20543 0.51179 0.24410 0.50980 0.22158 0.51168 0.25016 0.50861 0.20802 0.51299 0.20969 0.51131 0.22012 0.50804 0.19760 0.51098 0.22480 0.51503 0.25259 0.51456 0.27143 0.46891 0.13462 0.50607 0.28035 0.50874 0.26157 0.50744 0.24870 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 Cl P O O O N C C C C C C H H H H H H H H H H H H H H -0.052260 -0.056793 1.332110 -0.513896 -0.673028 -0.573464 -0.535374 -0.280222 -0.313359 -0.568199 -0.560834 -0.215279 -0.658125 0.244110 0.268612 0.238159 0.283371 0.277319 0.268571 0.294364 0.264223 0.232383 0.214009 0.396465 0.213578 0.229695 0.243865 0.00000 9.89259715e-01 1.64277521e-01 -1.25999446e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5144 0.4176 -3.2026 4.0931 -101.8004 -109.5413 -106.5241 -3.3105 -8.2279 3.7872 4.1549 -3.5860 -0.5688 -3.3105 -8.2279 3.7872 142.4597 -77.1334 -6.7649 53.1111 22.5966 -6.8215 12.0897 15.1311 -18.9281 9.0633 -3167.5080 -2671.7147 -434.1655 -411.2499 -78.5025 -357.8863 65.0625 -30.6169 27.7430 -972.7516 -568.5598 -523.5539 -4.4509 -35.1325 -92.4280 0 -1777.9240574 4.751E-9 8.244E-5 3.0890408,-2.6661148,-0.422926,-2.4612492,-6.1172069,2.8156767 C01 [X(C6H14Cl2N1O3P1)] 0.9892597 0.1642775 -1.2599945 @ 0.000034991 -0.000037290 -0.000003562 0.000043126 0.000029965 0.000018433 -0.000210335 0.000286609 -0.000147533 0.000114851 -0.000111701 0.000032905 0.000143414 -0.000133011 -0.000080569 -0.000071655 -0.000163446 0.000181321 0.000038811 0.000014380 0.000245544 -0.000068968 -0.000075400 -0.000127987 -0.000016658 -0.000007102 -0.000074174 -0.000032407 0.000112422 0.000030432 -0.000082008 -0.000125545 -0.000017637 -0.000013065 0.000151813 -0.000104218 0.000054996 -0.000042766 -0.000194539 0.000054007 -0.000021491 -0.000042029 0.000026579 -0.000022453 0.000022608 0.000018414 0.000002770 0.000000869 0.000014112 0.000027003 0.000034390 -0.000004523 0.000024827 -0.000023119 0.000010008 -0.000058386 -0.000025419 -0.000009816 0.000052921 -0.000001656 0.000007725 0.000027980 0.000010243 0.000017977 -0.000028334 0.000084493 -0.000006539 0.000013464 0.000015948 -0.000082253 0.000026131 0.000014043 0.000005043 0.000003831 0.000046032 -0.000040364 0.000053904 0.000025934 0.000054538 -0.000001096 0.000079249 235.9488609999999 AuxInfo=1/0/N:13,12,10,11,8,9,1,2,7,5,6,4,3/E:(3,4)(5,6)(7,8)/CRV:11.1,13.4/rA:27ClClP4OOO1NCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s7;s7;s1s8;s2s9;s4;s12;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000251755 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C6H14Cl2NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.9488609999999 0 1 AuxInfo=1/0/N:13,12,10,11,8,9,1,2,7,5,6,4,3/E:(3,4)(5,6)(7,8)/CRV:11.1,13.4/rA:27ClClP4OOO1NCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s7;s7;s1s8;s2s9;s4;s12;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2773.inp" -scrdir="/scratch/" chk=000251755-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 000251755 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 35 31 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 1 1 1 1 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| 0.000281 0.000103 0.090651 0.032707 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.789083e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1205.4283473990 182 404 182 65 65 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 0 235.9488609999999 AuxInfo=1/0/N:13,12,10,11,8,9,1,2,7,5,6,4,3/E:(3,4)(5,6)(7,8)/CRV:11.1,13.4/rA:27ClClP4OOO1NCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s7;s7;s1s8;s2s9;s4;s12;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.011156 0.000000 5.396737 5.116343 0.000000 5.010688 6.674584 1.722134 0.000000 6.455003 5.169284 1.738740 2.782160 0.000000 6.411457 5.291465 1.589282 2.754391 2.779745 0.000000 4.142977 4.160839 1.742254 2.708291 2.647928 2.894849 0.000000 2.798340 4.931964 2.790466 3.070211 4.010846 3.734315 1.485476 0.000000 4.916937 2.794879 2.780710 4.086042 3.043185 3.635193 1.484656 2.544206 0.000000 1.889865 5.754528 3.800114 3.658171 4.637475 5.039878 2.469054 1.536185 3.298506 0.000000 5.742782 1.890082 3.405039 4.922960 3.904110 3.581633 2.505844 3.302868 1.540683 4.411339 0.000000 5.235718 7.425779 2.798482 1.497627 3.077658 4.078335 3.462932 3.830814 4.702173 3.841700 5.841899 0.000000 5.126792 8.661256 4.045975 2.415683 4.588996 5.154927 4.541731 4.451188 5.894525 4.217124 7.008495 1.525207 0.000000 2.912711 4.493876 3.542557 4.067072 4.771417 4.178606 2.136805 1.106233 2.664643 2.175492 2.996484 4.927198 5.521170 0.000000 2.995871 5.768320 2.771918 2.627310 4.278137 3.492851 2.137113 1.103066 3.430848 2.169326 4.000596 3.599771 3.985493 1.780050 0.000000 4.453135 2.930740 3.693641 4.744605 3.926033 4.658759 2.108809 2.648056 1.104546 2.978503 2.178342 5.183206 6.240197 2.597745 3.708471 0.000000 5.745550 2.981793 2.917344 4.283297 2.514684 3.846732 2.121743 3.426490 1.102564 3.986745 2.182006 4.688611 6.036512 3.722102 4.245857 1.779551 0.000000 2.433952 6.500280 3.735711 3.185487 4.426719 5.118030 2.811138 2.199467 3.843033 1.098526 5.096343 3.014895 3.255022 3.100638 2.496349 3.681965 4.313607 0.000000 2.431396 5.323802 4.285310 4.421565 4.804328 5.579603 2.743504 2.206940 3.077067 1.099880 4.293572 4.467364 5.006181 2.569633 3.104722 2.441022 3.671923 1.809094 0.000000 6.480692 2.437635 3.141388 4.795093 3.609475 2.914001 2.848217 3.831618 2.209591 5.086328 1.100092 5.831587 7.065011 3.679447 4.307363 3.109577 2.531424 5.632489 5.112368 0.000000 5.318572 2.432510 3.839545 5.167809 4.699331 3.882716 2.805030 3.098020 2.214033 4.302730 1.100223 6.204219 7.198346 2.467897 3.710629 2.559793 3.116438 5.128766 4.293042 1.805618 0.000000 6.324152 7.819619 3.139015 2.120149 2.951322 4.261787 4.131448 4.755843 5.219827 4.852361 6.314855 1.104839 2.191143 5.828198 4.554675 5.809012 4.999472 4.046900 5.376511 6.161065 6.809599 0.000000 4.809114 6.905653 2.932416 2.142290 2.936308 4.438905 3.092130 3.518604 4.151759 3.246644 5.476100 1.107389 2.199844 4.603186 3.601096 4.469342 4.081461 2.405289 3.662624 5.632347 5.896302 1.795425 0.000000 7.387036 5.521086 2.307755 3.354267 0.991568 2.822874 3.490560 4.861625 3.769303 5.596024 4.361783 3.710980 5.194004 5.563470 5.038775 4.728594 3.166126 5.382658 5.781097 3.839111 5.203111 3.344237 3.750678 0.000000 5.678988 9.375223 4.920450 3.391504 5.171853 6.117588 5.338556 5.293616 6.590212 4.813540 7.820001 2.165873 1.105917 6.372991 4.949700 6.851195 6.624178 3.752196 5.469782 7.918296 8.073847 2.527671 2.558984 5.764616 0.000000 4.165704 8.517042 4.240162 2.692203 5.042150 5.355699 4.377443 3.937236 5.760715 3.553313 6.851366 2.183308 1.103541 4.941254 3.428559 5.968923 6.081990 2.635818 4.440215 7.038587 6.893660 3.111271 2.545826 5.759034 1.793669 0.000000 5.828904 9.236758 4.347173 2.636867 5.025426 5.164751 5.129227 5.037615 6.539281 5.039649 7.498940 2.171411 1.102640 6.060621 4.379123 6.998914 6.703931 4.172561 5.913958 7.426593 7.646951 2.539288 3.109160 5.477321 1.791815 1.788025 0.000000 C6H14Cl2NO3P 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 0 235.9488609999999 AuxInfo=1/0/N:13,12,10,11,8,9,1,2,7,5,6,4,3/E:(3,4)(5,6)(7,8)/CRV:11.1,13.4/rA:27ClClP4OOO1NCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s7;s7;s1s8;s2s9;s4;s12;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5062746 0.3316645 0.2217430 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= 7021 NPrTT= 33208 LenC2= 6244 LenP2D= 19305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.52D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 173 173 173 173 174 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1777.46859481394 -1777.18364098369 0.284953830249 -1777.52612435798 -0.342483374291 -1776.94780069574 0.578323662244 -1777.90929424678 -0.961493551045 -1777.92078008534 -0.011485838560 -1777.92364810671 -0.002868021364 -1777.92387150006 -0.000223393351 -1777.92389938641 -0.000027886355 -1777.92390320551 -0.000003819101 -1777.92396425941 -0.000061053897 -1777.92396448955 -0.000000230137 -1777.92396448092 0.000000008630 -1777.92396466465 -0.000000183732 -1777.92396467448 -0.000000009834 -1777.92396467541 -0.000000000928 -1777.92396467557 -0.000000000160 -1777.92396467557 0.000000000005 -1777.92396467556 0.000000000001 -1777.92396468 19 1.771797465931e+03 -6.616345968573e+03 1.861196190568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741780. 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= 16653 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= 9.05D-15 1.19D-09 XBig12= 1.58D+02 3.46D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.05D-15 1.19D-09 XBig12= 3.91D+01 1.19D+00. 81 vectors produced by pass 2 Test12= 9.05D-15 1.19D-09 XBig12= 1.57D-01 5.43D-02. 81 vectors produced by pass 3 Test12= 9.05D-15 1.19D-09 XBig12= 5.81D-05 9.90D-04. 48 vectors produced by pass 4 Test12= 9.05D-15 1.19D-09 XBig12= 8.98D-09 8.24D-06. 6 vectors produced by pass 5 Test12= 9.05D-15 1.19D-09 XBig12= 4.87D-13 9.49D-08. 1 vectors produced by pass 6 Test12= 9.05D-15 1.19D-09 XBig12= 1.77D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 379 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.520 5.654 127.885 2.065 1.127 97.489 220.463 16.904 201.118 7.672 -3.987 189.831 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1257.200S Thu Feb 8 17:03:21 2018 -100.69832 -100.69383 -76.52752 -18.81393 -18.80628 -18.75738 -14.04860 -9.97516 -9.97047 -9.96625 -9.96380 -9.96254 -9.90704 -9.17692 -9.17244 -7.00267 -6.99818 -6.98910 -6.98884 -6.98464 -6.98436 -6.49666 -4.71395 -4.71247 -4.71190 -0.98976 -0.94853 -0.89541 -0.87037 -0.78477 -0.77392 -0.71056 -0.70009 -0.66472 -0.60347 -0.59348 -0.57702 -0.54338 -0.49670 -0.49145 -0.46124 -0.43983 -0.43710 -0.43044 -0.41208 -0.40411 -0.38693 -0.38206 -0.37001 -0.36391 -0.35970 -0.35247 -0.34686 -0.34348 -0.33785 -0.32331 -0.29410 -0.27409 -0.26901 -0.26373 -0.26312 -0.26022 -0.25792 -0.25457 -0.22396 -0.06575 -0.03995 -0.03017 -0.01592 0.02609 0.04695 0.04829 0.06041 0.07559 0.08114 0.08937 0.09276 0.10134 0.10612 0.12920 0.13625 0.13848 0.14135 0.15216 0.16144 0.17163 0.17780 0.18598 0.19180 0.20032 0.20937 0.22617 0.24451 0.24809 0.25861 0.26532 0.27301 0.28881 0.30061 0.30744 0.31960 0.34891 0.35454 0.36350 0.38352 0.39615 0.41800 0.42404 0.44127 0.45155 0.47029 0.51583 0.56137 0.58356 0.59681 0.60805 0.62291 0.64955 0.66326 0.69153 0.70242 0.70992 0.71365 0.72841 0.73792 0.74811 0.77761 0.78147 0.82179 0.82236 0.84865 0.87243 0.88085 0.90036 0.91589 0.91729 0.94276 0.96456 0.98934 1.00189 1.02210 1.03401 1.05095 1.06261 1.07823 1.09233 1.10133 1.15373 1.15783 1.19384 1.22623 1.26768 1.35182 1.38895 1.43410 1.53620 1.72407 4.63657 4.66175 4.72843 5.89553 5.89589 5.89970 5.90186 5.91233 5.91737 6.22490 8.63480 8.66729 22.44155 22.47054 22.48239 22.57166 22.60417 22.60860 31.45483 41.38569 41.47163 41.51901 166.58487 217.50582 217.54314 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 Cl P O O O N C C C C C C H H H H H H H H H H H H H H -0.052230 -0.056780 1.332550 -0.514016 -0.673091 -0.573515 -0.535509 -0.279992 -0.313252 -0.568327 -0.561067 -0.215330 -0.658142 0.244064 0.268529 0.238154 0.283335 0.277339 0.268613 0.294418 0.264242 0.232385 0.214003 0.396450 0.213592 0.229701 0.243875 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl P O O O N C C C C C C -0.052230 -0.056780 1.332550 -0.514016 -0.276641 -0.573515 -0.535509 0.232601 0.208237 -0.022375 -0.002406 0.231058 0.029026 0.00000 8.85674260e-01 -4.18532762e-01 -1.27838116e+00 1.50520346e+02 5.65433509e+00 1.27885440e+02 2.06541398e+00 1.12674949e+00 9.74888026e+01 -14.7937 -8.7112 -4.8720 -0.0014 -0.0009 0.0025 8.6073 33.4452 35.0142 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 -4.2099 33.3452 34.9104 55.5177 68.7453 82.0854 95.5128 98.4736 132.7050 190.5005 200.2482 209.7780 212.8030 216.5236 247.1286 266.1795 294.0880 313.8547 379.2134 386.4781 408.1886 421.2543 491.4935 603.1916 671.1234 692.0353 712.2533 721.1719 769.1149 779.3690 804.5674 880.1155 950.1321 995.3775 998.1094 1015.8912 1032.1911 1044.6964 1059.0264 1077.4353 1103.6002 1110.6762 1129.8847 1197.4085 1232.3756 1250.5880 1253.9135 1258.0500 1290.6352 1329.0280 1349.5565 1354.0166 1366.6240 1397.6513 1448.2322 1457.5024 1458.9666 1467.5841 1474.1505 1476.6931 1489.1606 2991.0208 2996.0503 3006.1904 3025.0988 3057.8171 3060.0713 3065.5730 3081.5855 3091.4381 3092.9821 3110.0285 3145.5912 3153.3448 3587.5572 6.4375 6.7151 5.3277 5.5415 6.8631 2.3427 2.2926 2.0450 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