Gaussian 09 GINC-KIMIK2068 CBGUSER 000074193 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 223.59089999999992 0 1 AuxInfo=1/0/N:15,13,14,11,12,9,10,6,7,8,5,4,16,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2;s2;s4;s4;;s6s8;s7s8;s5;s5;s11;s12;s13s14;s1s3s8;s6;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25928.inp" -scrdir="/scratch/" chk=000074193.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000074193 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 4 4 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 16 4 5 16 6 7 11 12 9 17 10 18 9 10 16 19 20 13 21 14 22 15 23 15 24 25 1.7727 1.361 1.385 1.2487 1.3948 1.3948 1.3832 1.3829 1.3949 1.0868 1.3949 1.0866 1.3948 1.3949 1.4545 1.0868 1.0851 1.395 1.086 1.3948 1.0858 1.3949 1.086 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 6 2 2 11 4 4 9 4 4 10 9 9 10 6 6 8 7 7 8 5 5 13 5 5 14 11 11 15 12 12 15 13 13 14 1 1 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 7 7 11 12 12 9 17 17 10 18 18 10 16 16 8 19 19 8 20 20 13 21 21 14 22 22 15 23 23 15 24 24 14 25 25 3 8 8 117.7011 120.0141 119.9821 120.0037 119.1369 119.1537 121.7094 120.0015 121.5942 118.3877 119.9991 120.2986 119.7023 120.0033 119.9644 120.0324 119.9969 118.4434 121.559 119.9956 117.267 122.7374 119.1456 122.2699 118.5674 119.1543 120.9264 119.9193 119.9896 120.0174 119.9922 119.9969 120.0057 119.9974 120.0042 119.996 119.9998 119.7069 121.2888 119.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 5 5 4 4 2 2 7 7 2 2 6 6 2 2 12 12 2 2 11 11 4 4 17 17 4 4 18 18 10 10 16 16 9 9 16 16 9 9 10 10 5 5 21 21 5 5 22 22 11 11 23 23 12 12 24 24 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 5 5 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 7 11 12 9 17 9 17 10 18 10 18 13 21 13 21 14 22 14 22 8 19 8 19 8 20 8 20 6 19 6 19 7 20 7 20 1 3 1 3 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 25 -44.989 135.0947 -45.0082 135.0349 -179.906 -1.4146 0.0103 178.5017 179.9141 -0.0828 -0.0022 -179.9991 -179.9485 -1.4745 0.0073 178.4812 179.9554 -0.0481 -0.0004 179.9962 -0.0166 179.6816 -178.556 1.1422 0.0004 -179.9947 179.9973 0.0021 0.0148 -179.6738 179.9724 0.2838 -0.0067 179.9882 -179.9643 0.0306 179.9284 0.0101 -0.114 179.9677 -0.0065 179.6607 -178.5373 1.1299 -0.0074 -179.9833 179.9961 0.0201 -0.0011 179.9176 -179.6684 0.2504 0.0081 -179.9107 179.9841 0.0653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35873 LenC2= 6164 LenP2D= 20698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.57D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.01358 0.01908 0.02029 0.02149 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02172 0.02198 0.02203 0.02239 0.02245 0.02272 0.02397 0.03027 0.07303 0.12281 0.14707 0.15970 0.16000 0.16000 0.16001 0.16009 0.16040 0.16142 0.16284 0.20118 0.21969 0.22024 0.22257 0.23166 0.23529 0.24092 0.24349 0.25378 0.25701 0.26961 0.34301 0.35194 0.35224 0.35245 0.35264 0.35272 0.35290 0.35392 0.35574 0.36257 0.38412 0.41516 0.42372 0.42475 0.43033 0.45289 0.46431 0.46500 0.46634 0.46728 0.47144 0.47431 0.49425 0.50091 0.57195 0.83933 RFO step: Lambda=-2.37284802D-07. 1 2 0.00082488 0.00000036 0.00000049 0.00000045 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.64472 2.64689 2.69928 2.32783 2.68338 2.67889 2.66978 2.66288 2.65172 2.06628 2.65011 2.06628 2.69630 2.68804 2.78384 2.06902 2.06592 2.66947 2.06903 2.67101 2.06730 2.67434 2.06982 2.67300 2.06958 2.06917 2.11615 2.16224 2.01195 2.10799 2.11731 2.03770 2.12413 2.07780 2.10437 2.10092 2.09024 2.07298 2.11997 2.07970 2.04029 2.16319 2.10982 2.09791 2.07544 2.10078 2.09850 2.08390 2.07226 2.10121 2.10960 2.07525 2.08358 2.12434 2.10265 2.08385 2.09664 2.10073 2.08560 2.09686 2.09125 2.09546 2.09645 2.05519 1.99060 2.23740 -0.30414 2.88532 -0.96579 2.27081 -3.09700 0.03026 -0.00578 3.12147 3.10299 -0.03891 0.00764 -3.13426 -3.05672 0.06889 -0.01486 3.11074 3.05726 -0.07856 0.01108 -3.12474 -0.00220 3.13342 -3.12949 0.00613 -0.00146 3.13767 3.14045 -0.00361 0.00822 -3.12747 -3.13746 0.01003 -0.00634 3.13769 3.13964 0.00049 -3.13580 0.00524 0.00149 -3.14066 0.00721 3.13829 -3.11831 0.01276 0.00042 -3.14149 3.13610 -0.00581 0.00388 3.13807 -3.12712 0.00707 -0.00777 3.14123 3.13414 -0.00004 0.00003 0.00021 0.00010 -0.00002 -0.00009 -0.00007 -0.00013 -0.00003 0.00000 -0.00003 0.00002 -0.00002 -0.00002 -0.00007 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00005 -0.00002 -0.00006 -0.00002 -0.00003 -0.00002 -0.00001 -0.00008 0.00000 -0.00003 0.00003 0.00002 -0.00004 0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00007 0.00010 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00033 0.00047 0.00026 -0.00005 -0.00015 -0.00022 -0.00023 -0.00011 -0.00008 -0.00007 0.00003 -0.00005 0.00002 -0.00022 -0.00010 -0.00004 -0.00006 -0.00005 -0.00009 -0.00005 -0.00006 -0.00010 -0.00004 -0.00010 -0.00005 -0.00005 -0.00052 -0.00010 -0.00016 0.00024 0.00015 -0.00023 0.00012 -0.00018 0.00007 0.00011 -0.00007 -0.00008 0.00015 0.00013 -0.00015 0.00003 -0.00002 0.00012 -0.00010 -0.00011 0.00003 0.00007 -0.00010 0.00011 -0.00001 0.00000 -0.00003 0.00004 0.00003 0.00008 -0.00010 -0.00010 0.00009 0.00000 0.00005 -0.00010 0.00004 -0.00005 0.00018 -0.00013 -0.00051 -0.00032 0.00060 0.00016 0.00022 0.00002 0.00000 -0.00019 -0.00016 -0.00025 0.00004 -0.00005 -0.00039 -0.00065 0.00005 -0.00021 0.00048 0.00042 0.00004 -0.00002 0.00001 0.00003 0.00020 0.00023 -0.00009 -0.00001 0.00000 0.00009 -0.00006 -0.00009 -0.00012 -0.00014 0.00011 0.00002 0.00016 0.00008 0.00017 0.00026 0.00011 0.00020 -0.00008 -0.00002 0.00018 0.00023 -0.00011 0.00002 -0.00004 0.00008 0.00002 0.00005 -0.00004 -0.00001 0.00008 0.00005 -0.00005 -0.00007 0.00024 0.00021 0.00013 0.00003 -0.00006 0.00000 -0.00011 0.00005 0.00008 -0.00003 0.00004 -0.00001 -0.00003 0.00002 0.00009 -0.00002 -0.00003 0.00008 0.00001 -0.00004 0.00000 -0.00002 -0.00001 0.00004 0.00000 0.00001 -0.00008 0.00009 -0.00006 -0.00002 -0.00006 0.00003 0.00002 -0.00001 0.00014 -0.00012 0.00003 -0.00001 -0.00002 -0.00007 0.00005 0.00002 0.00007 -0.00008 0.00001 0.00001 -0.00007 0.00006 -0.00003 0.00016 -0.00014 0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00005 0.00006 -0.00001 0.00002 0.00000 -0.00001 -0.00019 0.00021 -0.00002 0.00013 -0.00002 -0.00100 -0.00091 -0.00016 -0.00003 -0.00001 0.00012 0.00002 0.00004 -0.00012 -0.00010 0.00001 0.00007 -0.00009 -0.00003 -0.00012 -0.00005 -0.00002 0.00005 0.00007 0.00005 -0.00006 -0.00008 0.00019 -0.00003 0.00017 -0.00005 0.00000 0.00002 0.00005 0.00007 -0.00013 0.00009 -0.00018 0.00004 0.00028 0.00012 0.00033 0.00017 0.00007 0.00005 0.00000 -0.00002 0.00015 0.00002 0.00009 -0.00005 0.00007 0.00003 0.00008 0.00004 -0.00018 -0.00014 -0.00004 0.00000 -0.00008 0.00068 0.00039 -0.00002 -0.00021 -0.00022 -0.00034 -0.00006 0.00001 -0.00009 0.00007 -0.00006 -0.00001 -0.00020 -0.00001 -0.00006 -0.00009 0.00003 -0.00008 -0.00010 -0.00006 -0.00012 -0.00005 -0.00005 -0.00005 -0.00004 -0.00060 0.00000 -0.00022 0.00022 0.00009 -0.00020 0.00014 -0.00019 0.00020 -0.00002 -0.00003 -0.00009 0.00013 0.00006 -0.00010 0.00005 0.00005 0.00004 -0.00008 -0.00010 -0.00004 0.00013 -0.00013 0.00027 -0.00015 0.00003 -0.00007 0.00004 0.00004 0.00006 -0.00010 -0.00015 0.00016 -0.00001 0.00007 -0.00010 0.00003 -0.00024 0.00039 -0.00015 -0.00038 -0.00033 -0.00041 -0.00075 0.00005 -0.00001 -0.00001 -0.00007 -0.00013 -0.00021 -0.00008 -0.00015 -0.00039 -0.00058 -0.00004 -0.00024 0.00037 0.00037 0.00003 0.00003 0.00008 0.00009 0.00014 0.00015 0.00010 -0.00004 0.00017 0.00004 -0.00007 -0.00007 -0.00007 -0.00008 -0.00002 0.00011 -0.00002 0.00011 0.00045 0.00038 0.00044 0.00037 -0.00001 0.00003 0.00018 0.00022 0.00005 0.00004 0.00005 0.00003 0.00008 0.00007 0.00004 0.00003 -0.00010 -0.00009 -0.00009 -0.00008 3.64464 2.64757 2.69967 2.32781 2.68316 2.67867 2.66944 2.66282 2.65172 2.06619 2.65019 2.06622 2.69630 2.68784 2.78383 2.06896 2.06583 2.66950 2.06895 2.67091 2.06723 2.67422 2.06977 2.67295 2.06953 2.06913 2.11555 2.16224 2.01173 2.10821 2.11740 2.03749 2.12427 2.07761 2.10458 2.10091 2.09021 2.07288 2.12009 2.07975 2.04019 2.16323 2.10987 2.09795 2.07535 2.10068 2.09846 2.08404 2.07213 2.10148 2.10946 2.07528 2.08351 2.12438 2.10269 2.08391 2.09654 2.10058 2.08575 2.09685 2.09132 2.09536 2.09648 2.05494 1.99099 2.23725 -0.30452 2.88498 -0.96620 2.27006 -3.09694 0.03025 -0.00579 3.12140 3.10286 -0.03912 0.00756 -3.13442 -3.05710 0.06831 -0.01491 3.11050 3.05763 -0.07819 0.01110 -3.12472 -0.00212 3.13350 -3.12934 0.00628 -0.00137 3.13763 3.14062 -0.00357 0.00816 -3.12754 -3.13753 0.00996 -0.00637 3.13780 3.13963 0.00061 -3.13535 0.00562 0.00193 -3.14028 0.00720 3.13832 -3.11813 0.01298 0.00047 -3.14146 3.13615 -0.00577 0.00396 3.13814 -3.12708 0.00710 -0.00787 3.14114 3.13406 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000033 0.002555 0.000825 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.191345e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 16 4 5 16 6 7 11 12 9 17 10 18 9 10 16 19 20 13 21 14 22 15 23 15 24 25 1.9287 1.4007 1.4284 1.2318 1.42 1.4176 1.4128 1.4091 1.4032 1.0934 1.4024 1.0934 1.4268 1.4225 1.4731 1.0949 1.0932 1.4126 1.0949 1.4134 1.094 1.4152 1.0953 1.4145 1.0952 1.095 -DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 4 2 2 6 2 2 11 4 4 9 4 4 10 9 9 10 6 6 8 7 7 8 5 5 13 5 5 14 11 11 15 12 12 15 13 13 14 1 1 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 7 7 11 12 12 9 17 17 10 18 18 10 16 16 8 19 19 8 20 20 13 21 21 14 22 22 15 23 23 15 24 24 14 25 25 3 8 8 121.2462 123.8874 115.2762 120.779 121.3127 116.7514 121.7039 119.0492 120.5718 120.3739 119.7621 118.7729 121.4651 119.1578 116.9002 123.9416 120.8838 120.2016 118.9137 120.3656 120.2353 119.3989 118.7317 120.3904 120.8714 118.9031 119.3801 121.716 120.4729 119.3959 120.1284 120.3629 119.4959 120.1412 119.82 120.0609 120.1177 117.7537 114.053 128.1933 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 5 5 4 4 2 2 7 7 2 2 6 6 2 2 12 12 2 2 11 11 4 4 17 17 4 4 18 18 10 10 16 16 9 9 16 16 9 9 10 10 5 5 21 21 5 5 22 22 11 11 23 23 12 12 24 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 5 5 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 7 11 12 9 17 9 17 10 18 10 18 13 21 13 21 14 22 14 22 8 19 8 19 8 20 8 20 6 19 6 19 7 20 7 20 1 3 1 3 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 -17.4259 165.3165 -55.3359 130.1078 -177.4447 1.7336 -0.3312 178.8471 177.7881 -2.2296 0.4378 -179.5799 -175.1371 3.9469 -0.8516 178.2324 175.1682 -4.5012 0.6347 -179.0346 -0.1263 179.5315 -179.3064 0.3515 -0.0838 179.7752 179.9344 -0.2066 0.4712 -179.191 -179.7631 0.5747 -0.3634 179.7763 179.8884 0.0282 -179.6679 0.3002 0.0854 -179.9465 0.4131 179.8107 -178.6663 0.7313 0.0238 -179.9942 179.6851 -0.3329 0.2223 179.7981 -179.1709 0.4049 -0.4449 179.9795 179.5732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 223.59089999999992 AuxInfo=1/0/N:15,13,14,11,12,9,10,6,7,8,5,4,16,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2;s2;s4;s4;;s6s8;s7s8;s5;s5;s11;s12;s13s14;s1s3s8;s6;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.699866 0.000000 2.625950 6.305577 0.000000 5.382896 1.361010 4.970731 0.000000 7.605807 1.384951 6.913211 2.350084 0.000000 5.231833 2.386842 4.153172 1.394813 2.858515 0.000000 4.478883 2.386424 4.746839 1.394774 3.515900 2.415898 0.000000 2.817189 4.150657 2.331566 2.789647 4.949531 2.415879 2.416023 0.000000 4.105151 3.658600 2.759083 2.415972 4.202319 1.394890 2.789755 1.394771 0.000000 3.088689 3.658310 3.591122 2.415918 4.674368 2.789690 1.394901 1.394944 2.416003 0.000000 7.493821 2.386794 6.772680 2.845203 1.383196 3.144363 3.815573 4.960538 4.259601 4.776518 0.000000 8.822638 2.386772 7.951469 3.494766 1.382934 3.815290 4.726531 6.095442 5.198829 5.900135 2.415903 0.000000 8.658728 3.658729 7.728253 4.189435 2.395568 4.259216 5.199154 6.139354 5.311567 6.091163 1.394995 2.789801 0.000000 9.831257 3.658555 8.779566 4.654921 2.395282 4.775865 5.900125 7.087852 6.090550 7.006955 2.789760 1.394803 2.416129 0.000000 9.758143 4.150856 8.679370 4.933277 2.765905 4.959968 6.095649 7.106797 6.139022 7.088217 2.416028 2.415921 1.394940 1.394906 0.000000 1.772720 5.605206 1.248670 4.244196 6.369057 3.746549 3.747237 1.454549 2.467321 2.468316 6.276267 7.505347 7.373476 8.444242 8.385979 0.000000 6.194616 2.657159 4.789517 2.171399 2.692784 1.086799 3.411126 3.389518 2.137367 3.875989 3.048977 3.329736 3.905278 4.128021 4.372959 4.603317 0.000000 5.047428 2.634129 5.703338 2.157616 3.814231 3.402594 1.086598 3.398727 3.876343 2.151390 4.172391 4.977864 5.552410 6.180490 6.420534 4.617790 4.315617 0.000000 4.478047 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74385 1.22399 0.97490 1.00958 1.09583 0.89908 1.79231 1.79869 1.79701 0.22782 0.22731 0.22780 0.79349 0.87437 0.84920 0.74523 0.86345 0.85905 1.13213 0.85953 0.93365 0.88599 0.98833 1.20056 1.31102 0.13396 0.36668 0.45786 1.13256 0.85911 0.98042 0.85872 1.29229 1.04528 1.02512 0.40883 0.22500 0.32740 1.17440 0.81392 0.78070 0.28127 0.80223 0.91203 0.84815 -0.03436 0.01437 0.08609 1.17437 0.81395 0.77694 0.27508 0.83463 0.81577 0.92390 -0.02161 0.08036 -0.01088 1.17430 0.81402 0.75106 0.52344 0.93745 0.89186 0.82260 0.11220 0.10517 0.22578 1.17431 0.81406 0.75103 0.53147 0.91444 0.91733 0.81630 0.03158 0.21103 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-0.8502 253.8896 7.2759 -17.9802 45.7204 22.5156 -12.2911 41.6782 -3.3898 4.0222 -9.8791 -6670.8988 -653.5383 -411.2714 -253.2524 -30.3444 -7.6017 1.5397 91.0563 -16.3066 -1230.1291 -1115.4722 -161.6650 -61.4552 24.9030 7.9728 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.59089999999992 AuxInfo=1/0/N:15,13,14,11,12,9,10,6,7,8,5,4,16,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2;s2;s4;s4;;s6s8;s7s8;s5;s5;s11;s12;s13s14;s1s3s8;s6;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.756768 0.000000 2.729479 6.504777 0.000000 5.436874 1.400674 5.115411 0.000000 7.880974 1.428395 7.237225 2.465321 0.000000 5.322970 2.489206 4.299009 1.419983 2.956077 0.000000 4.503039 2.380575 4.884659 1.417608 3.702519 2.467015 0.000000 2.864639 4.222303 2.435503 2.825154 5.167778 2.461765 2.450890 0.000000 4.200110 3.743568 2.896397 2.433191 4.352153 1.403228 2.826788 1.426823 0.000000 3.108286 3.677191 3.713471 2.439260 4.891110 2.840411 1.402380 1.422451 2.457007 0.000000 8.167951 2.476658 7.298877 3.097432 1.412785 3.227430 4.332465 5.441562 4.508892 5.355045 0.000000 8.960759 2.416191 8.278697 3.569122 1.409134 4.008016 4.747023 6.253744 5.396467 5.966554 2.464563 0.000000 9.483266 3.750823 8.398925 4.456943 2.431091 4.410009 5.733395 6.717635 5.655561 6.736331 1.412625 2.832725 0.000000 10.171998 3.712806 9.260891 4.796681 2.430798 5.008985 6.052228 7.389309 6.384337 7.230752 2.835003 1.413437 2.448362 0.000000 10.408646 4.234473 9.316317 5.157762 2.809534 5.177162 6.468508 7.592442 6.497246 7.564248 2.454784 2.453524 1.415202 1.414492 0.000000 1.928704 5.694637 1.231837 4.296341 6.601126 3.775809 3.826331 1.473147 2.471430 2.556079 6.784109 7.675735 8.004759 8.771178 8.919004 0.000000 6.312451 2.766133 4.962353 2.188915 2.678872 1.093429 3.458436 3.453618 2.171699 3.933754 2.777129 3.576546 3.714580 4.344671 4.403541 4.642844 0.000000 5.085981 2.560948 5.857123 2.167348 3.964485 3.446343 1.093428 3.451576 3.919809 2.182444 4.710806 4.892766 6.095060 6.236629 6.749217 4.732550 4.346840 0.000000 4.556394 4.650550 2.568167 3.431269 5.040102 2.171066 3.921516 2.178348 1.094879 3.443954 5.040245 6.010578 6.013901 6.846062 6.848594 2.646683 2.506892 5.014611 0.000000 2.593343 4.548759 4.026299 3.433458 5.841286 3.933616 2.169302 2.178366 3.446515 1.093239 6.328417 6.891078 7.727111 8.192937 8.560891 2.794678 5.026960 2.523661 4.343795 0.000000 7.538546 2.724042 6.720163 2.947805 2.181695 3.016514 4.013115 4.928975 4.101161 4.880700 1.094885 3.452781 2.186666 3.929660 3.451121 6.201480 2.790134 4.462734 4.642287 5.815556 0.000000 8.968003 2.610201 8.469863 3.754217 2.166793 4.346639 4.750903 6.386834 5.665803 5.983508 3.445520 1.093966 3.926388 2.195523 3.454882 7.802684 4.074283 4.779821 6.341763 6.832687 4.341134 0.000000 9.898068 4.640927 8.699063 5.188337 3.423949 5.008173 6.415097 7.195455 6.117889 7.311260 2.171199 3.927991 1.095302 3.442173 2.181415 8.390788 4.303945 6.820738 6.366983 8.289626 2.512115 5.021593 0.000000 11.044194 4.586060 10.131588 5.699913 3.423276 5.922288 6.915057 8.280596 7.278279 8.105516 3.930165 2.172905 3.442276 1.095172 2.180805 9.653703 5.245106 7.044531 7.713257 9.048333 5.024771 2.527872 4.349593 0.000000 11.429315 5.329077 10.221453 6.235068 3.904491 6.173896 7.555151 8.600929 7.453674 8.629457 3.445398 3.445040 2.180405 2.180374 1.094957 9.891445 5.331542 7.839293 7.717185 9.634705 4.355498 4.362962 2.513474 2.513839 0.000000 1.6292665 0.1734321 0.1638874 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= 177 177 177 177 177 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 35873 LenC2= 6075 LenP2D= 20274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.60D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1110.03670060751 -1109.66807271354 0.368627893969 -1110.16882185048 -0.500749136934 -1110.32742157536 -0.158599724879 -1110.33440114551 -0.006979570158 -1110.34304108942 -0.008639943904 -1110.34373042844 -0.000689339024 -1110.34400096831 -0.000270539871 -1110.34404398323 -0.000043014914 -1110.34405165262 -0.000007669393 -1110.34418655309 -0.000134900470 -1110.34418663913 -0.000000086035 -1110.34418684775 -0.000000208621 -1110.34418697509 -0.000000127341 -1110.34418702658 -0.000000051492 -1110.34418702980 -0.000000003222 -1110.34418702987 -0.000000000065 -1110.34418702991 -0.000000000043 -1110.34418702988 0.000000000025 -1110.34418703 19 1.106899970875e+03 -4.732635027076e+03 1.453404337814e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.77884643e+00 2.92256297e-01 2.25396260e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.022838764 0.021479471 0.018141423 0.009232205 0.035360710 -0.005369338 -0.012791319 -0.001604995 0.002552887 -0.013230263 -0.006035499 0.002284960 -0.000930821 -0.001721113 -0.002518332 -0.006667041 -0.016774568 -0.009433382 -0.002382622 0.014455207 0.005752062 -0.018540821 0.016447531 0.015172750 0.014442347 -0.010265510 -0.010444805 0.009845738 0.016535622 0.004364799 -0.002041200 -0.012496679 0.020676696 0.010292843 0.008862182 -0.015861603 -0.000141199 -0.005170740 0.007371902 0.008753844 0.000374479 -0.004344256 0.011699014 -0.010084634 0.002155367 0.019135848 -0.048234652 -0.031599803 0.005929544 -0.000725910 -0.000749211 0.003941356 0.004131018 0.001506047 -0.005599866 -0.003314014 -0.000784053 -0.007366281 -0.000707408 0.001946879 -0.006580289 0.002113527 0.000943746 -0.002714685 0.004448633 -0.003879076 -0.000739972 -0.003498575 0.005123533 0.004588756 0.000462643 -0.004014636 0.004703649 -0.004036726 0.001005443 0.048234652 0.012061041 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1110.36619562034 -1110.36636322082 -0.000167600474 -1110.36636008921 0.000003131609 -1110.36636435029 -0.000004261081 -1110.36646581338 -0.000101463092 -1110.36646514285 0.000000670532 -1110.36646617691 -0.000001034067 -1110.36646626783 -0.000000090916 -1110.36646634766 -0.000000079832 -1110.36646634820 -0.000000000536 -1110.36646634831 -0.000000000109 -1110.36646634830 0.000000000005 -1110.36646634833 -0.000000000025 -1110.36646635 13 1.105839101775e+03 -4.674086103756e+03 1.424793867260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.688903 -18.830410 -18.800295 -10.044917 -10.003973 -9.989822 -9.950967 -9.943107 -9.940347 -9.936947 -9.933426 -9.932406 -9.931772 -9.930957 -9.929864 -9.927021 -9.167696 -6.992017 -6.981196 -6.979862 -1.012214 -1.004403 -0.815423 -0.798365 -0.752485 -0.724982 -0.710026 -0.701568 -0.690033 -0.617189 -0.587706 -0.574412 -0.559827 -0.526389 -0.517554 -0.471598 -0.462434 -0.440560 -0.436455 -0.424294 -0.418009 -0.407209 -0.401712 -0.398713 -0.397196 -0.380218 -0.376277 -0.365675 -0.343856 -0.342073 -0.333798 -0.316524 -0.311199 -0.268798 -0.268507 -0.259072 -0.251790 -0.249976 -0.248963 -0.222856 -0.113325 -0.070570 -0.059039 -0.057447 -0.033965 -0.017741 0.043597 0.070355 0.076232 0.086165 0.103695 0.113675 0.121597 0.129681 0.130904 0.133519 0.135672 0.141151 0.163324 0.173226 0.187148 0.194954 0.200398 0.209340 0.236015 0.243429 0.251474 0.255349 0.262908 0.265353 0.272649 0.293221 0.299515 0.305329 0.315190 0.318310 0.325916 0.333165 0.341449 0.344583 0.349180 0.352881 0.360866 0.363471 0.375443 0.377779 0.385042 0.391836 0.397711 0.399153 0.403885 0.410820 0.413591 0.429905 0.434664 0.446405 0.464475 0.472083 0.492864 0.504795 0.517437 0.559934 0.576931 0.589263 0.594064 0.597878 0.607688 0.619961 0.627454 0.641322 0.649788 0.665132 0.674545 0.687442 0.695414 0.741367 0.762742 0.783134 0.797541 0.812850 0.850829 0.871405 0.886985 0.893039 0.902846 0.922899 0.933055 0.947255 0.951435 1.014993 1.023485 1.035600 1.045528 1.081497 1.097976 1.147927 1.152388 1.194755 1.217998 1.245954 1.283565 1.365427 1.445664 1.461095 1.640791 1.779644 5.888041 5.928878 5.942198 8.785387 22.226888 22.276929 22.447361 22.493495 22.531535 22.536099 22.544987 22.605852 22.621815 22.638154 22.693440 22.741876 22.744431 41.496485 41.547987 217.676941 137.016898 29.115210 29.116137 15.956559 15.957110 15.956861 15.954426 15.954610 15.954670 15.954100 15.954029 15.954618 15.956123 15.956149 15.954779 15.956235 21.398281 20.481127 20.495980 20.497101 2.556292 2.704757 1.558727 1.557871 2.555631 1.953947 1.749719 1.628065 1.805918 1.800762 1.529458 1.514044 1.714407 1.483275 1.426562 1.416783 1.445417 1.638055 1.805286 1.306572 1.331838 1.194697 1.240641 1.415884 1.958773 1.742795 1.607980 1.524208 1.342849 1.451966 1.377921 1.665499 1.601003 2.176571 2.337360 1.349463 1.307027 2.449667 1.415211 1.735649 1.927868 1.366880 1.434249 1.547848 2.836939 1.938370 2.248786 1.640876 1.483056 1.760690 1.552423 1.157379 1.187089 1.386070 1.299178 1.309333 1.480760 1.489265 1.818559 1.749952 1.494146 1.125144 0.964465 1.332467 1.228360 1.666317 1.302324 1.599129 1.882619 1.252740 1.314880 1.399639 1.426208 1.482430 1.557419 1.715534 1.729080 1.712331 1.789415 1.642873 1.738608 1.796297 1.542812 1.773224 1.820741 1.428841 1.828653 1.761041 1.983816 1.880237 2.123172 1.741215 1.753809 2.078847 1.818562 2.096123 1.778418 2.393026 2.028783 1.981580 2.740558 2.323269 2.127517 2.416463 2.930857 3.197127 2.782387 2.138419 2.245811 2.078789 2.171524 2.439558 3.051263 2.850951 2.782372 2.569586 2.683946 2.843015 2.349932 2.803741 2.779396 2.668474 2.914082 2.836912 2.925145 2.905756 2.939636 2.863543 2.852013 3.061707 3.079202 3.062061 3.032432 2.758438 3.436365 2.645043 2.882373 2.650363 2.712472 2.810797 2.713054 2.854236 2.920644 2.901705 5.111690 5.490356 16.521330 16.571499 16.518741 34.825714 57.410369 57.407601 57.406848 57.405688 57.403390 57.404828 57.405894 57.393138 57.390719 57.394849 57.399913 57.382093 57.381486 105.844389 105.840258 561.868878 1.105839101775D+03 PT2096.699S Tue Jun 6 19:38:37 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O C C C C C C C C C C C C C H H H H H H H H H -0.002935 -0.269718 -0.154737 0.321192 0.337486 -0.357885 -0.368794 0.461370 -0.353607 -0.311585 -0.371760 -0.380323 -0.208540 -0.195160 -0.250346 -0.238962 0.278391 0.267333 0.282512 0.263021 0.271139 0.265365 0.238907 0.239191 0.238443 0.00000 -9.98982 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0.58926 0.59406 0.59788 0.60769 0.61996 0.62745 0.64132 0.64979 0.66513 0.67454 0.68744 0.69541 0.74137 0.76274 0.78313 0.79754 0.81285 0.85083 0.87141 0.88698 0.89304 0.90285 0.92290 0.93305 0.94725 0.95144 1.01499 1.02348 1.03560 1.04553 1.08150 1.09798 1.14793 1.15239 1.19476 1.21800 1.24595 1.28357 1.36543 1.44566 1.46109 1.64079 1.77964 5.88804 5.92888 5.94220 8.78539 22.22689 22.27693 22.44736 22.49350 22.53154 22.53610 22.54499 22.60585 22.62181 22.63815 22.69344 22.74188 22.74443 41.49648 41.54799 217.67694 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 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5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74385 1.22399 0.97484 1.01060 1.08780 0.92013 1.79295 1.79455 1.79947 0.22855 0.22836 0.22840 0.79223 0.81291 0.87178 0.81888 0.82930 0.96153 1.13227 0.85940 0.94052 0.90804 0.97023 1.18122 1.29798 0.16303 0.37326 0.46796 1.13257 0.85907 0.98601 0.84884 1.26336 1.07477 1.02354 0.37651 0.21174 0.34135 1.17451 0.81400 0.78253 0.31552 0.77767 0.93269 0.80402 -0.06062 -0.03876 0.15974 1.17446 0.81401 0.77441 0.32673 0.79466 0.82978 0.90464 -0.01827 0.05764 -0.00073 1.17432 0.81410 0.74907 0.52992 0.93987 0.89923 0.79969 0.09677 0.09979 0.23521 1.17433 0.81409 0.74997 0.55391 0.90941 0.92781 0.79532 0.02868 0.18190 0.23321 1.17432 0.81403 0.75318 0.40369 0.86722 0.91538 0.83950 -0.18467 -0.19340 0.19510 1.17442 0.81398 0.75658 0.57519 0.91341 0.93322 0.74983 0.07231 0.15445 0.20770 1.17442 0.81400 0.75792 0.55439 0.94582 0.90959 0.74279 0.09672 0.07078 0.20429 1.17435 0.81411 0.75182 0.52765 0.91547 0.85413 0.85703 0.14189 0.13989 0.18672 1.17437 0.81411 0.75285 0.54974 0.88613 0.87780 0.85784 0.06130 0.20544 0.19604 1.17443 0.81416 0.75711 0.52397 0.88103 0.85960 0.85958 -0.00836 0.18518 0.15257 1.17443 0.81417 0.75806 0.51841 0.90005 0.84423 0.85584 0.10826 0.07251 0.14521 1.17441 0.81419 0.75532 0.53488 0.90776 0.85436 0.84243 0.13894 0.13436 0.08568 1.17478 0.81374 0.78785 0.60731 0.86998 0.81824 0.71509 0.10330 0.10993 0.18413 0.51068 0.21317 0.50984 0.22392 0.51022 0.21823 0.50839 0.22266 0.51196 0.22027 0.51080 0.22800 0.51471 0.24988 0.51478 0.24951 0.51477 0.24926 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O C C C C C C C C C C C C C H H H H H H H H H -0.120131 -0.293896 -0.117752 0.338705 0.342662 -0.337965 -0.368639 0.415651 -0.351083 -0.270714 -0.363072 -0.375619 -0.199259 -0.191168 -0.242331 -0.184361 0.276151 0.266243 0.271551 0.268942 0.267771 0.261201 0.235419 0.235714 0.235979 0.00000 2.52546000e+00 -1.89962485e-02 1.17139561e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4191 -0.0483 0.2977 6.4262 -117.5544 -96.2326 -97.6755 -10.1359 -4.5772 -3.0436 -13.7335 7.5882 6.1453 -10.1359 -4.5772 -3.0436 361.4570 -7.1256 -3.6964 50.5366 0.9798 -8.2302 46.5131 -7.9359 6.1168 -12.7483 -7813.4806 -701.7927 -302.3050 -30.2465 -218.2684 148.4537 -1.4010 -65.8743 -15.9615 -1345.4435 -1240.3572 -160.7769 -76.0189 -25.9127 67.2441 0 -1110.3664663 4.557E-9 6.361E-5 -10.2105483,5.6416604,4.5688879,-7.5358279,-3.4030284,-2.2628164 C01 [X(C13H9Cl1O2)] 2.52546 -0.0189962 0.1171396 @ -0.000054442 -0.000011453 -0.000007845 0.000117823 0.000202373 -0.000021998 -0.000008908 0.000021596 0.000007761 -0.000288109 -0.000156268 -0.000016966 0.000122338 -0.000188365 0.000106809 0.000090765 0.000057959 0.000020273 0.000076191 -0.000010235 -0.000010338 0.000042494 0.000009424 -0.000000862 -0.000031569 0.000007761 -0.000001154 -0.000073988 -0.000054140 -0.000020409 -0.000079019 0.000114130 -0.000093638 0.000002819 -0.000018746 0.000014590 0.000039341 -0.000002461 -0.000016832 -0.000013176 0.000023469 -0.000023360 -0.000039644 0.000010362 0.000019253 0.000061623 0.000022787 0.000016190 -0.000033900 0.000005831 -0.000002037 0.000004426 -0.000020973 -0.000004966 0.000007035 0.000015408 0.000011093 0.000032894 -0.000011420 -0.000003943 0.000041114 -0.000009388 0.000006144 -0.000000559 -0.000014369 0.000014994 0.000005069 0.000013323 -0.000013478 -0.000005563 -0.000010964 0.000016182 -0.000015056 0.000004359 0.000004536 223.59089999999992 AuxInfo=1/0/N:15,13,14,11,12,9,10,6,7,8,5,4,16,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2;s2;s4;s4;;s6s8;s7s8;s5;s5;s11;s12;s13s14;s1s3s8;s6;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000074193 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H9ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.59089999999992 0 1 AuxInfo=1/0/N:15,13,14,11,12,9,10,6,7,8,5,4,16,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2;s2;s4;s4;;s6s8;s7s8;s5;s5;s11;s12;s13s14;s1s3s8;s6;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26603.inp" -scrdir="/scratch/" chk=000074193-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 000074193 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000350 0.000078 0.029643 0.008307 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.048315e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1033.0866106945 186 432 186 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.59089999999992 AuxInfo=1/0/N:15,13,14,11,12,9,10,6,7,8,5,4,16,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2;s2;s4;s4;;s6s8;s7s8;s5;s5;s11;s12;s13s14;s1s3s8;s6;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.756768 0.000000 2.729478 6.504777 0.000000 5.436874 1.400674 5.115411 0.000000 7.880975 1.428396 7.237226 2.465322 0.000000 5.322970 2.489207 4.299009 1.419983 2.956077 0.000000 4.503040 2.380575 4.884659 1.417608 3.702520 2.467015 0.000000 2.864639 4.222303 2.435503 2.825154 5.167778 2.461764 2.450890 0.000000 4.200111 3.743568 2.896398 2.433191 4.352154 1.403228 2.826788 1.426823 0.000000 3.108286 3.677192 3.713471 2.439260 4.891110 2.840411 1.402381 1.422451 2.457008 0.000000 8.167952 2.476658 7.298878 3.097432 1.412784 3.227430 4.332465 5.441562 4.508892 5.355046 0.000000 8.960760 2.416191 8.278698 3.569122 1.409135 4.008017 4.747023 6.253745 5.396468 5.966555 2.464563 0.000000 9.483266 3.750823 8.398925 4.456943 2.431090 4.410009 5.733396 6.717635 5.655561 6.736331 1.412624 2.832725 0.000000 10.171999 3.712806 9.260891 4.796681 2.430798 5.008986 6.052228 7.389310 6.384336 7.230753 2.835003 1.413437 2.448362 0.000000 10.408646 4.234473 9.316317 5.157762 2.809533 5.177162 6.468508 7.592441 6.497245 7.564248 2.454784 2.453523 1.415202 1.414491 0.000000 1.928704 5.694638 1.231837 4.296342 6.601127 3.775809 3.826331 1.473147 2.471431 2.556079 6.784109 7.675735 8.004759 8.771179 8.919004 0.000000 6.312451 2.766133 4.962354 2.188915 2.678872 1.093429 3.458436 3.453618 2.171699 3.933754 2.777129 3.576546 3.714580 4.344671 4.403540 4.642844 0.000000 5.085982 2.560948 5.857124 2.167348 3.964485 3.446344 1.093429 3.451577 3.919810 2.182445 4.710807 4.892767 6.095060 6.236629 6.749216 4.732551 4.346841 0.000000 4.556394 4.650550 2.568167 3.431269 5.040102 2.171066 3.921516 2.178348 1.094878 3.443954 5.040245 6.010578 6.013901 6.846062 6.848594 2.646683 2.506892 5.014611 0.000000 2.593344 4.548759 4.026300 3.433458 5.841286 3.933616 2.169302 2.178366 3.446515 1.093239 6.328416 6.891078 7.727110 8.192937 8.560890 2.794678 5.026959 2.523660 4.343794 0.000000 7.538547 2.724043 6.720164 2.947805 2.181695 3.016514 4.013115 4.928975 4.101161 4.880700 1.094886 3.452782 2.186666 3.929660 3.451121 6.201481 2.790134 4.462735 4.642287 5.815556 0.000000 8.968004 2.610202 8.469864 3.754218 2.166793 4.346640 4.750903 6.386834 5.665803 5.983509 3.445521 1.093966 3.926388 2.195523 3.454882 7.802685 4.074284 4.779822 6.341763 6.832687 4.341135 0.000000 9.898069 4.640928 8.699063 5.188337 3.423949 5.008174 6.415097 7.195456 6.117889 7.311261 2.171199 3.927992 1.095302 3.442172 2.181415 8.390789 4.303945 6.820738 6.366983 8.289626 2.512115 5.021593 0.000000 11.044195 4.586061 10.131589 5.699914 3.423276 5.922288 6.915058 8.280597 7.278279 8.105517 3.930164 2.172904 3.442276 1.095172 2.180805 9.653703 5.245106 7.044531 7.713257 9.048333 5.024771 2.527872 4.349593 0.000000 11.429316 5.329077 10.221454 6.235068 3.904491 6.173897 7.555152 8.600930 7.453674 8.629458 3.445398 3.445041 2.180405 2.180375 1.094958 9.891446 5.331542 7.839294 7.717185 9.634705 4.355498 4.362963 2.513473 2.513839 0.000000 C13H9ClO2 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 0 223.59089999999992 AuxInfo=1/0/N:15,13,14,11,12,9,10,6,7,8,5,4,16,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2;s2;s4;s4;;s6s8;s7s8;s5;s5;s11;s12;s13s14;s1s3s8;s6;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6292663 0.1734321 0.1638874 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= 35873 LenC2= 6075 LenP2D= 20274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.60D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1110.10255291692 -1109.81149153751 0.291061379405 -1110.23170479609 -0.420213258574 -1110.32762758711 -0.095922791027 -1110.36052133907 -0.032893751958 -1110.36533035269 -0.004809013616 -1110.36624843145 -0.000918078759 -1110.36632436456 -0.000075933117 -1110.36635138890 -0.000027024339 -1110.36635339835 -0.000002009447 -1110.36646985793 -0.000116459582 -1110.36646913492 0.000000723006 -1110.36647015047 -0.000001015542 -1110.36647027404 -0.000000123568 -1110.36647032746 -0.000000053427 -1110.36647032903 -0.000000001573 -1110.36647032916 -0.000000000128 -1110.36647032917 -0.000000000012 -1110.36647032919 -0.000000000015 -1110.36647033 19 1.105839102434e+03 -4.674085933353e+03 1.424793749895e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 402653184 MDV= 251296125 LenX= 251296125 LenY= 251261088 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509265. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.69D-15 1.28D-09 XBig12= 6.92D+02 1.91D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.69D-15 1.28D-09 XBig12= 1.76D+02 3.46D+00. 75 vectors produced by pass 2 Test12= 9.69D-15 1.28D-09 XBig12= 9.68D-01 1.13D-01. 75 vectors produced by pass 3 Test12= 9.69D-15 1.28D-09 XBig12= 9.51D-04 5.33D-03. 62 vectors produced by pass 4 Test12= 9.69D-15 1.28D-09 XBig12= 2.78D-07 4.50D-05. 14 vectors produced by pass 5 Test12= 9.69D-15 1.28D-09 XBig12= 2.17D-11 4.72D-07. 3 vectors produced by pass 6 Test12= 9.69D-15 1.28D-09 XBig12= 2.50D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 379 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.162 -8.221 135.946 12.401 2.388 88.710 481.315 -1.431 325.809 31.110 -2.288 164.429 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1165.400S Tue Jun 6 19:43:34 2017 -100.68889 -18.83041 -18.80030 -10.04491 -10.00398 -9.98983 -9.95097 -9.94311 -9.94035 -9.93695 -9.93343 -9.93241 -9.93177 -9.93096 -9.92987 -9.92702 -9.16768 -6.99201 -6.98118 -6.97985 -1.01222 -1.00440 -0.81542 -0.79836 -0.75248 -0.72498 -0.71003 -0.70157 -0.69004 -0.61719 -0.58771 -0.57441 -0.55983 -0.52639 -0.51755 -0.47160 -0.46243 -0.44056 -0.43646 -0.42430 -0.41801 -0.40721 -0.40172 -0.39871 -0.39720 -0.38022 -0.37628 -0.36568 -0.34386 -0.34208 -0.33380 -0.31653 -0.31120 -0.26879 -0.26850 -0.25907 -0.25179 -0.24998 -0.24896 -0.22286 -0.11333 -0.07057 -0.05904 -0.05745 -0.03396 -0.01774 0.04359 0.07035 0.07623 0.08617 0.10369 0.11367 0.12159 0.12968 0.13090 0.13352 0.13567 0.14115 0.16332 0.17322 0.18714 0.19494 0.20037 0.20933 0.23599 0.24342 0.25147 0.25534 0.26290 0.26534 0.27263 0.29320 0.29949 0.30532 0.31518 0.31831 0.32590 0.33315 0.34144 0.34457 0.34919 0.35287 0.36084 0.36347 0.37543 0.37778 0.38504 0.39184 0.39771 0.39916 0.40389 0.41082 0.41359 0.42990 0.43468 0.44641 0.46448 0.47208 0.49287 0.50480 0.51744 0.55994 0.57693 0.58928 0.59407 0.59788 0.60769 0.61995 0.62746 0.64130 0.64980 0.66513 0.67456 0.68744 0.69542 0.74138 0.76276 0.78312 0.79755 0.81283 0.85083 0.87140 0.88698 0.89303 0.90283 0.92290 0.93306 0.94726 0.95143 1.01495 1.02344 1.03560 1.04552 1.08148 1.09796 1.14792 1.15239 1.19474 1.21798 1.24594 1.28356 1.36542 1.44566 1.46108 1.64081 1.77965 5.88803 5.92889 5.94218 8.78540 22.22688 22.27693 22.44736 22.49349 22.53153 22.53609 22.54498 22.60585 22.62181 22.63815 22.69343 22.74187 22.74443 41.49648 41.54798 217.67695 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O C C C C C C C C C C C C C H H H H H H H H H -0.120140 -0.293881 -0.117753 0.338661 0.342579 -0.337951 -0.368647 0.415695 -0.351018 -0.270815 -0.363022 -0.375632 -0.199211 -0.191170 -0.242309 -0.184363 0.276176 0.266232 0.271540 0.268973 0.267782 0.261180 0.235407 0.235712 0.235974 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 Cl O O C C C C C C C C C C C C C -0.120140 -0.293881 -0.117753 0.338661 0.342579 -0.061775 -0.102415 0.415695 -0.079478 -0.001841 -0.095241 -0.114452 0.036196 0.044541 -0.006335 -0.184363 0.00000 -2.52420883e+00 -1.29203481e-01 6.50850704e-02 2.77162442e+02 -8.22145646e+00 1.35945578e+02 1.24005124e+01 2.38837204e+00 8.87103442e+01 0.0008 0.0024 0.0024 1.4625 4.9355 12.3394 24.4501 33.0391 58.1077 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9768 33.0070 58.1030 73.4206 105.8987 146.0348 209.2572 267.5906 278.2970 310.5240 369.9077 386.4615 409.7238 414.5429 470.3029 486.9475 492.4934 589.8204 602.3979 617.5027 624.9912 634.4235 692.5901 729.0518 739.9530 774.9966 829.4212 836.0160 841.0834 856.9714 860.5661 914.7151 970.8539 979.1604 987.2927 987.8857 993.2742 1001.3919 1019.4272 1076.4154 1123.5635 1151.7107 1172.0579 1174.0534 1184.2367 1213.4309 1235.4313 1298.9200 1308.5641 1370.6242 1384.3388 1433.8929 1441.6936 1470.0911 1484.8041 1568.7801 1594.4451 1601.8898 1615.8749 1707.6678 3135.7070 3144.5151 3154.1795 3157.2188 3165.6561 3167.0937 3174.5431 3177.4287 3184.5781 6.1404 6.5285 6.5054 4.3418 7.3709 10.6257 5.9173 6.4530 6.0914 8.8083 6.4758 11.5850 2.8993 3.0041 3.9998 3.5372 6.6418 5.6304 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