Gaussian 09 GINC-KIMIK2024 CBGUSER 000186393 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 302.58351599999986 0 1 AuxInfo=1/0/N:18,19,16,17,9,20,14,8,10,11,13,12,15,1,2,3,5,4,6,7/E:(1,2)(3,4)(9,10)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s7s8;s2s8;s3s8;s4s11;s5s10;s7;s6s12s13;s14;s14;s16;s17;s1s18s19;s9;s9;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18234.inp" -scrdir="/scratch/" chk=000186393.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 000186393 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 35 19 19 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 3 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 6 7 7 8 8 8 9 9 10 11 12 13 14 14 16 16 17 17 18 18 19 19 20 10 11 12 13 15 9 14 9 10 11 21 22 13 12 15 15 16 17 18 23 19 24 20 25 20 26 1.7238 1.3271 1.3271 1.3284 1.3284 1.3251 1.462 1.3778 1.5011 1.4065 1.4065 1.1065 1.1065 1.4044 1.4044 1.4024 1.4024 1.3996 1.4133 1.4005 1.0846 1.3885 1.089 1.3937 1.0911 1.4039 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 7 7 7 8 8 21 2 2 8 3 3 8 4 4 11 5 5 10 7 7 16 6 6 12 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 10 11 11 8 21 22 21 22 22 8 13 13 8 12 12 11 15 15 10 15 15 16 17 17 12 13 13 18 23 23 19 24 24 20 25 25 20 26 26 18 19 19 117.8391 121.522 121.5252 116.9231 102.9584 108.8567 108.8541 113.1931 113.1911 109.4654 119.705 118.2579 122.0358 119.7054 118.2575 122.0358 120.1504 120.0594 119.7901 120.1504 120.0595 119.7899 125.6879 112.1698 122.1422 120.2897 120.2898 119.4204 118.4838 122.0767 119.4396 118.7704 119.4491 121.7805 119.4175 120.0718 120.5107 119.1495 120.6038 120.2467 119.168 118.7955 122.0365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 14 14 14 9 9 10 10 10 11 11 11 9 9 11 11 9 9 10 10 2 2 8 8 3 3 8 8 4 4 11 11 5 5 10 10 7 7 17 17 7 7 16 16 14 14 23 23 14 14 24 24 16 16 25 25 17 17 26 26 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 9 14 14 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 21 22 16 17 7 21 22 7 21 22 2 13 2 13 3 12 3 12 5 15 5 15 4 15 4 15 6 13 6 13 6 12 6 12 18 23 18 23 19 24 19 24 20 25 20 25 20 26 20 26 1 19 1 19 1 18 1 18 -179.9987 59.6281 -59.629 -0.049 179.9573 88.9375 -153.7143 -28.4068 -89.0189 28.3293 153.6368 1.5946 -178.818 179.6409 -0.7718 -1.5937 178.8186 -179.6399 0.7724 -0.0855 -179.9169 -179.6786 0.49 0.0844 179.9153 179.6778 -0.4912 -0.0548 -179.9966 -179.8859 0.1723 0.055 179.9967 179.8865 -0.1717 -179.9909 0.0076 0.0022 -179.9993 179.9912 -0.0081 -0.0027 179.998 -0.0007 179.9989 -179.9992 0.0004 0.0016 -179.9991 -179.9991 0.0001 -179.9999 -0.0003 0.0005 -179.9999 179.9994 -0.0002 0.0002 -179.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 9316 NPrTT= 48642 LenC2= 7575 LenP2D= 24678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.75D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00751 0.00872 0.01484 0.01985 0.01991 0.02015 0.02016 0.02020 0.02020 0.02030 0.02043 0.02044 0.02051 0.02057 0.02073 0.02088 0.02095 0.02111 0.02126 0.02139 0.02170 0.06739 0.07528 0.10697 0.13645 0.15355 0.16006 0.16031 0.16079 0.16950 0.22088 0.22181 0.22989 0.24539 0.24937 0.24988 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25032 0.25483 0.28651 0.31887 0.32972 0.32978 0.33476 0.34639 0.34712 0.34946 0.35809 0.37487 0.41258 0.41321 0.41550 0.42315 0.44214 0.44636 0.44751 0.45111 0.45168 0.45451 0.46099 0.47299 0.49437 0.55952 0.58036 0.59875 0.60190 0.60539 RFO step: Lambda=-1.26688389D-06. 1 2 0.00070779 0.00000024 0.00000016 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3.44615 2.63302 2.63303 2.62177 2.62177 2.61776 2.79281 2.66367 2.84952 2.66577 2.66576 2.09078 2.09080 2.66033 2.66034 2.66220 2.66221 2.67631 2.67751 2.67363 2.06665 2.66006 2.06676 2.65532 2.06681 2.66670 2.06651 2.03710 2.12101 2.12116 2.04063 1.86014 1.91565 1.91563 1.92867 1.92859 1.91452 2.08352 2.06590 2.13376 2.08356 2.06587 2.13374 2.10759 2.09337 2.08223 2.10760 2.09338 2.08221 2.17527 2.00658 2.10134 2.09469 2.09469 2.09380 2.08601 2.12554 2.07164 2.09501 2.07709 2.11108 2.08458 2.09701 2.10160 2.07877 2.10147 2.10295 2.08317 2.07935 2.12066 -3.14113 1.05310 -1.05229 -0.00024 3.14136 1.55436 -2.64833 -0.52607 -1.55663 0.52386 2.64613 0.03583 -3.11056 -3.13501 0.00178 -0.03585 3.11057 3.13499 -0.00177 -0.00296 3.13779 -3.13980 0.00095 0.00295 -3.13778 3.13976 -0.00098 0.00137 -3.13695 -3.14107 0.00379 -0.00134 3.13698 3.14109 -0.00377 3.14158 -0.00004 -0.00002 3.14154 -3.14159 0.00000 0.00001 -3.14158 0.00001 -3.14157 -3.14155 0.00006 0.00001 3.14159 -3.14158 0.00000 -3.14156 0.00002 0.00002 -3.14159 3.14155 -0.00003 -0.00003 3.14158 0.00018 -0.00009 -0.00009 -0.00047 -0.00047 -0.00038 0.00003 0.00009 -0.00008 -0.00001 -0.00001 0.00001 0.00001 0.00006 0.00006 0.00007 0.00007 0.00005 -0.00004 0.00004 -0.00002 0.00004 0.00001 -0.00005 0.00002 0.00004 0.00000 0.00018 0.00001 0.00001 -0.00002 0.00003 0.00003 0.00003 -0.00005 -0.00005 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 -0.00001 0.00004 -0.00002 -0.00001 0.00004 -0.00002 0.00002 -0.00010 0.00008 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00006 0.00001 0.00005 -0.00008 0.00007 0.00001 -0.00003 0.00000 0.00003 -0.00010 -0.00001 0.00011 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 0.00010 0.00010 -0.00008 -0.00008 -0.00003 -0.00014 -0.00003 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00005 -0.00005 0.00000 0.00000 -0.00014 -0.00004 0.00005 0.00001 0.00011 -0.00003 -0.00004 -0.00006 -0.00011 -0.00005 -0.00028 0.00008 0.00008 -0.00016 -0.00013 0.00004 0.00004 0.00001 0.00001 0.00004 -0.00006 -0.00005 0.00011 -0.00006 -0.00005 0.00011 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00025 0.00003 0.00022 0.00000 0.00000 -0.00001 -0.00011 -0.00006 0.00017 -0.00008 0.00006 0.00002 -0.00012 0.00008 0.00005 -0.00018 0.00005 0.00013 -0.00018 -0.00009 0.00027 0.00001 0.00005 -0.00004 0.00001 0.00000 -0.00002 -0.00005 0.00001 0.00000 -0.00003 0.00003 -0.00003 -0.00005 -0.00004 -0.00006 0.00003 0.00005 0.00005 0.00006 -0.00002 0.00003 0.00000 0.00005 0.00002 -0.00003 0.00000 -0.00005 -0.00004 -0.00001 0.00001 0.00004 0.00004 0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00047 -0.00024 -0.00024 -0.00091 -0.00091 -0.00074 0.00007 0.00018 -0.00028 -0.00005 -0.00006 0.00003 0.00003 0.00014 0.00014 0.00017 0.00017 0.00012 -0.00010 0.00006 -0.00007 0.00006 0.00003 -0.00014 0.00005 0.00008 -0.00001 0.00080 0.00006 0.00007 -0.00013 0.00017 0.00041 0.00041 -0.00040 -0.00040 -0.00017 0.00000 -0.00016 0.00016 0.00001 -0.00017 0.00016 -0.00007 0.00015 -0.00008 -0.00007 0.00015 -0.00008 0.00009 -0.00049 0.00040 0.00001 0.00001 -0.00003 -0.00007 -0.00002 0.00008 -0.00031 0.00001 0.00029 -0.00039 0.00037 0.00002 -0.00015 -0.00005 0.00019 -0.00043 -0.00008 0.00051 0.00000 0.00015 -0.00016 -0.00002 -0.00001 -0.00009 0.00029 -0.00046 -0.00012 0.00026 -0.00050 0.00041 0.00031 0.00044 0.00035 -0.00041 -0.00031 -0.00044 -0.00035 -0.00006 -0.00022 0.00003 -0.00012 0.00006 0.00021 -0.00004 0.00012 0.00007 0.00028 -0.00008 0.00012 -0.00007 -0.00027 0.00008 -0.00012 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00077 -0.00015 -0.00014 -0.00099 -0.00099 -0.00076 -0.00007 0.00015 -0.00032 -0.00004 -0.00004 0.00004 0.00004 0.00009 0.00009 0.00017 0.00017 -0.00002 -0.00015 0.00011 -0.00006 0.00017 0.00001 -0.00019 0.00000 -0.00003 -0.00007 0.00052 0.00014 0.00015 -0.00028 0.00004 0.00045 0.00045 -0.00039 -0.00039 -0.00013 -0.00006 -0.00021 0.00027 -0.00006 -0.00022 0.00027 -0.00007 0.00018 -0.00011 -0.00007 0.00018 -0.00011 -0.00015 -0.00046 0.00062 0.00002 0.00002 -0.00004 -0.00017 -0.00007 0.00025 -0.00038 0.00007 0.00031 -0.00051 0.00045 0.00006 -0.00033 0.00001 0.00033 -0.00061 -0.00017 0.00078 0.00000 0.00020 -0.00020 -0.00001 -0.00001 -0.00011 0.00024 -0.00045 -0.00013 0.00022 -0.00047 0.00038 0.00026 0.00040 0.00029 -0.00037 -0.00026 -0.00040 -0.00028 -0.00008 -0.00019 0.00003 -0.00007 0.00008 0.00018 -0.00004 0.00007 0.00003 0.00026 -0.00007 0.00016 -0.00003 -0.00026 0.00007 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.44692 2.63287 2.63288 2.62078 2.62077 2.61699 2.79274 2.66382 2.84920 2.66573 2.66572 2.09082 2.09084 2.66042 2.66043 2.66237 2.66238 2.67629 2.67736 2.67374 2.06660 2.66022 2.06677 2.65514 2.06680 2.66668 2.06644 2.03763 2.12115 2.12131 2.04035 1.86018 1.91611 1.91608 1.92828 1.92820 1.91438 2.08346 2.06568 2.13403 2.08351 2.06566 2.13401 2.10752 2.09355 2.08212 2.10752 2.09356 2.08210 2.17512 2.00611 2.10195 2.09471 2.09471 2.09376 2.08584 2.12546 2.07188 2.09463 2.07716 2.11139 2.08407 2.09746 2.10166 2.07844 2.10148 2.10327 2.08257 2.07917 2.12145 -3.14113 1.05331 -1.05249 -0.00025 3.14135 1.55425 -2.64809 -0.52652 -1.55676 0.52409 2.64566 0.03621 -3.11030 -3.13461 0.00207 -0.03623 3.11031 3.13459 -0.00205 -0.00304 3.13760 -3.13977 0.00088 0.00303 -3.13760 3.13972 -0.00091 0.00140 -3.13669 -3.14115 0.00395 -0.00137 3.13672 3.14116 -0.00393 3.14158 -0.00005 -0.00003 3.14153 -3.14159 0.00000 0.00001 -3.14158 0.00001 -3.14157 -3.14155 0.00005 0.00001 3.14159 -3.14158 0.00000 -3.14156 0.00001 0.00002 -3.14159 3.14155 -0.00003 -0.00003 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000469 0.000078 0.002486 0.000708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.088487e-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 R27 1 2 3 4 5 6 7 7 8 8 8 9 9 10 11 12 13 14 14 16 16 17 17 18 18 19 19 20 10 11 12 13 15 9 14 9 10 11 21 22 13 12 15 15 16 17 18 23 19 24 20 25 20 26 1.8236 1.3933 1.3933 1.3874 1.3874 1.3853 1.4779 1.4096 1.5079 1.4107 1.4107 1.1064 1.1064 1.4078 1.4078 1.4088 1.4088 1.4162 1.4169 1.4148 1.0936 1.4076 1.0937 1.4051 1.0937 1.4112 1.0935 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 9 9 9 10 7 7 7 8 8 21 2 2 8 3 3 8 4 4 11 5 5 10 7 7 16 6 6 12 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 10 11 11 8 21 22 21 22 22 8 13 13 8 12 12 11 15 15 10 15 15 16 17 17 12 13 13 18 23 23 19 24 24 20 25 25 20 26 26 18 19 19 116.7173 121.5249 121.5337 116.9196 106.5782 109.7589 109.7575 110.5046 110.5001 109.6938 119.3768 118.3673 122.2553 119.3794 118.3658 122.2542 120.7559 119.9412 119.3028 120.7564 119.9418 119.3018 124.6338 114.9684 120.3978 120.0168 120.0171 119.9658 119.5195 121.7845 118.6961 120.0354 119.0085 120.9562 119.4377 120.1497 120.4126 119.1047 120.4055 120.4899 119.3571 119.1379 121.505 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 14 14 14 9 9 10 10 10 11 11 11 9 9 11 11 9 9 10 10 2 2 8 8 3 3 8 8 4 4 11 11 5 5 10 10 7 7 17 17 7 7 16 16 14 14 23 23 14 14 24 24 16 16 25 25 17 17 26 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 9 14 14 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 21 22 16 17 7 21 22 7 21 22 2 13 2 13 3 12 3 12 5 15 5 15 4 15 4 15 6 13 6 13 6 12 6 12 18 23 18 23 19 24 19 24 20 25 20 25 20 26 20 26 1 19 1 19 1 18 1 -179.9737 60.3384 -60.2918 -0.0139 179.9868 89.0582 -151.7381 -30.1413 -89.1886 30.0151 151.6118 2.0531 -178.2219 -179.6227 0.1023 -2.0542 178.2225 179.6218 -0.1015 -0.1696 179.782 -179.8972 0.0543 0.1688 -179.7818 179.8947 -0.0559 0.0787 -179.734 -179.9703 0.2171 -0.077 179.7357 179.9711 -0.2163 179.9994 -0.0026 -0.0014 179.9967 -180.0 -0.0001 0.0007 -179.9994 0.0006 -179.9987 -179.9975 0.0032 0.0008 180.0 -179.9991 0.0001 -179.998 0.0009 0.0013 -179.9998 179.9973 -0.0015 -0.0019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.58351599999986 AuxInfo=1/0/N:18,19,16,17,9,20,14,8,10,11,13,12,15,1,2,3,5,4,6,7/E:(1,2)(3,4)(9,10)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s7s8;s2s8;s3s8;s4s11;s5s10;s7;s6s12s13;s14;s14;s16;s17;s1s18s19;s9;s9;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.503061 0.000000 8.504509 4.724310 0.000000 10.923610 5.444296 2.700021 0.000000 10.922474 2.700030 5.444302 4.730903 0.000000 11.968359 4.710399 4.710393 2.736188 2.736194 0.000000 5.846590 3.359355 3.360849 5.372133 5.371193 6.148007 0.000000 8.085473 2.364164 2.364169 3.663281 3.663285 4.172465 2.318381 0.000000 6.757216 2.851938 2.852014 4.906013 4.905978 5.673331 1.461969 1.501101 0.000000 8.829587 1.327121 3.617660 4.117429 2.368806 3.639867 3.159027 1.406464 2.537534 0.000000 8.830295 3.617654 1.327124 2.368803 4.117432 3.639865 3.159833 1.406462 2.537571 2.397427 0.000000 10.120310 4.115858 2.344864 1.328441 3.636295 2.365875 4.372411 2.458861 3.837005 2.789035 1.404399 0.000000 10.119684 2.344868 4.115863 3.636293 1.328441 2.365876 4.371821 2.458865 3.836983 1.404402 2.789038 2.421922 0.000000 4.476383 4.394615 4.396096 6.636638 6.635651 7.524942 1.377845 3.626647 2.432528 4.438438 4.439182 5.706297 5.705711 0.000000 10.711056 3.625354 3.625353 2.365982 2.365984 1.325132 4.870598 2.847334 4.348214 2.428194 2.428194 1.402411 1.402410 6.248129 0.000000 3.995355 5.017721 5.017567 7.471248 7.471355 8.451455 2.471291 4.333889 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22406 0.97421 1.01015 1.08565 0.92530 1.78312 1.80250 1.80351 0.22827 0.22765 0.22691 0.68099 0.91705 0.93711 0.52267 0.96868 0.95327 1.13093 0.86134 1.02704 0.90569 1.36332 1.18967 1.39183 0.44401 0.33380 0.47814 1.13093 0.86134 1.02704 0.90569 1.36442 1.18899 1.39142 0.44462 0.33344 0.47792 1.13094 0.86132 1.02800 0.90917 1.35983 1.18408 1.39602 0.43819 0.34179 0.47840 1.13094 0.86132 1.02800 0.90917 1.36097 1.18339 1.39557 0.43880 0.34142 0.47816 1.13094 0.86131 1.02864 0.90875 1.14054 1.43708 1.36204 0.31747 0.47560 0.45931 1.13232 0.85931 0.94616 0.90052 1.00964 1.31676 1.11619 0.20763 0.46604 0.30338 1.17423 0.81393 0.74457 0.41257 0.90239 0.89589 0.84349 -0.05503 -0.16175 0.21479 1.17433 0.81412 0.74005 0.70733 0.82296 1.00001 0.79683 0.06223 0.22019 0.08241 1.17430 0.81393 0.77246 0.28675 0.89447 0.78232 0.88338 0.05464 0.02785 0.17506 1.17430 0.81393 0.77246 0.28679 0.89538 0.78175 0.88303 0.05456 0.02807 0.17512 1.17423 0.81405 0.76769 0.26764 0.90193 0.77110 0.91179 0.11121 0.04108 0.19646 1.17423 0.81405 0.76769 0.26765 0.90275 0.77060 0.91146 0.11142 0.04099 0.19635 1.17441 0.81405 0.77975 0.26719 0.76713 0.82144 0.96840 -0.04693 0.18988 -0.11404 1.17425 0.81406 0.76979 0.27383 0.73988 0.96209 0.87509 0.04155 0.06065 0.18110 1.17427 0.81417 0.74781 0.50473 0.92297 0.81136 0.92648 0.00999 0.28090 0.14366 1.17433 0.81410 0.75249 0.53594 0.92985 0.78321 0.92532 0.06158 0.23702 0.14510 1.17435 0.81405 0.75086 0.52392 0.92394 0.77382 0.93058 0.03869 0.22297 0.04658 1.17437 0.81408 0.75476 0.49879 0.92711 0.76896 0.93104 0.00310 0.22803 0.07974 1.17434 0.81402 0.75179 0.60741 0.79133 0.85641 0.96039 -0.06097 0.25617 0.01833 0.51027 0.25040 0.51027 0.25038 0.51993 0.22256 0.51248 0.22431 0.51343 0.23322 0.51318 0.22968 0.3073 -0.0038 -1.9070 1.9316 -138.8114 -128.7655 -107.1129 0.0143 -1.3715 0.0304 -13.9148 -3.8689 17.7837 0.0143 -1.3715 0.0304 240.8408 -1.3611 -8.4919 51.2927 -0.6847 -22.5050 37.5149 -0.3646 -4.3207 0.0593 -11062.2931 -1042.2710 -459.5652 10.0334 -72.0896 9.2441 0.9335 -23.6505 0.7966 -1956.9439 -1635.3462 -249.8193 0.5868 -10.9720 2.6674 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 0 302.58351599999986 AuxInfo=1/0/N:18,19,16,17,9,20,14,8,10,11,13,12,15,1,2,3,5,4,6,7/E:(1,2)(3,4)(9,10)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s7s8;s2s8;s3s8;s4s11;s5s10;s7;s6s12s13;s14;s14;s16;s17;s1s18s19;s9;s9;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.697441 0.000000 8.701084 4.839858 0.000000 11.251058 5.581953 2.779455 0.000000 11.248257 2.779485 5.581979 4.841648 0.000000 12.330228 4.825569 4.825554 2.794213 2.794236 0.000000 6.032347 3.440062 3.442598 5.515622 5.514057 6.299795 0.000000 8.296529 2.420686 2.420721 3.731867 3.731875 4.235595 2.393665 0.000000 6.901545 2.883826 2.884075 4.976334 4.976221 5.743097 1.477890 1.507904 0.000000 9.065617 1.393332 3.684983 4.188811 2.429875 3.698543 3.241928 1.410662 2.547190 0.000000 9.067322 3.684956 1.393339 2.429878 4.188830 3.698551 3.243230 1.410658 2.547295 2.404536 0.000000 10.392856 4.194589 2.405642 1.387381 3.706313 2.419935 4.466021 2.468097 3.851503 2.801435 1.407791 0.000000 10.391338 2.405649 4.194617 3.706312 1.387379 2.419944 4.465057 2.468107 3.851434 1.407784 2.801456 2.439651 0.000000 4.626864 4.477272 4.480283 6.805550 6.803586 7.708785 1.409555 3.711358 2.458484 4.537656 4.539098 5.823818 5.822672 0.000000 10.994313 3.693008 3.693009 2.420846 2.420857 1.385258 4.963178 2.850338 4.357885 2.430590 2.430603 1.408773 1.408779 6.367634 0.000000 4.114435 5.043221 5.045153 7.575878 7.574617 8.566026 2.502332 4.364648 2.883050 5.232282 5.233174 6.601633 6.600911 1.416242 7.187545 0.000000 4.107422 5.391856 5.396036 7.560655 7.557681 8.435503 2.383372 4.769430 3.731459 5.481218 5.483229 6.655674 6.653984 1.416877 7.167765 2.458456 0.000000 2.795083 6.314327 6.316744 8.908932 8.907243 9.956008 3.769699 5.772460 4.297278 6.606464 6.607580 7.979316 7.978373 2.445820 8.582160 1.414826 2.830310 0.000000 2.796970 6.592100 6.596340 8.890957 8.887820 9.838462 3.689349 6.079997 4.903687 6.800772 6.802782 8.019074 8.017334 2.446545 8.560373 2.838071 1.407642 2.457267 0.000000 1.823624 6.972590 6.976077 9.478214 9.475664 10.508255 4.209315 6.482055 5.111159 7.265983 7.267613 8.584598 8.583190 2.803241 9.170756 2.435215 2.430067 1.405135 1.411159 0.000000 6.848274 3.889805 2.524033 5.004695 5.814675 6.226824 2.124574 2.160244 1.106394 3.412902 2.701046 4.091174 4.599297 2.747780 4.865205 2.833517 4.066258 4.183650 5.096898 5.125576 0.000000 6.847647 2.524683 3.889333 5.814238 5.004960 6.226695 2.124565 2.160197 1.106405 2.701316 3.412554 4.598979 4.091297 2.747426 4.865085 2.833032 4.065888 4.183085 5.096414 5.125008 1.809220 0.000000 4.959228 4.795455 4.795979 7.327562 7.327253 8.310587 2.802840 4.080440 2.584289 4.964295 4.964516 6.340775 6.340599 2.198496 6.926377 1.093627 3.459741 2.164176 3.931486 3.418381 2.348690 2.348316 0.000000 4.978935 5.382430 5.387116 7.250298 7.246817 8.018248 2.562474 4.768102 4.036116 5.370101 5.372405 6.388928 6.386952 2.169475 6.837594 3.440933 1.093684 3.923819 2.182063 3.430784 4.503105 4.502846 4.356164 0.000000 2.925104 6.958218 6.960022 9.610191 9.608914 10.693470 4.673229 6.463730 4.957461 7.299486 7.300309 8.692112 8.691406 3.439529 9.309543 2.179985 3.923993 1.093707 3.446232 2.174060 4.715190 4.714613 2.489310 5.017525 0.000000 2.927155 7.400373 7.405096 9.581397 9.577751 10.500052 4.558884 6.945106 5.869381 7.609161 7.611413 8.757268 8.755272 3.440693 9.274717 3.931598 2.176111 3.445673 1.093549 2.180180 6.101409 6.100936 5.024952 2.523681 4.345710 0.000000 0.7669006 0.1052702 0.0976338 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= 204 204 204 204 204 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 9316 NPrTT= 48642 LenC2= 7512 LenP2D= 24376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.73D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 201 201 201 201 201 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1531.95743946050 -1531.99653762676 -0.039098166258 -1532.11667030184 -0.120132675089 -1532.11611799395 0.000552307893 -1532.13758813133 -0.021470137381 -1532.13841808711 -0.000829955776 -1532.13850166470 -0.000083577587 -1532.13850488765 -0.000003222957 -1532.13857197468 -0.000067087026 -1532.13857202871 -0.000000054029 -1532.13857216042 -0.000000131709 -1532.13857235467 -0.000000194252 -1532.13857236587 -0.000000011206 -1532.13857236630 -0.000000000427 -1532.13857236639 -0.000000000093 -1532.13857236641 -0.000000000020 -1532.13857237 16 1.527425187258e+03 -6.808842395742e+03 2.153048226972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063467. IVT= 166442 IEndB= 166442 NGot= 939524096 MDV= 643857450 LenX= 643857450 LenY= 643808609 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20885122e-01 -1.50462453e-03 -7.50257023e-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 26 17 9 9 9 9 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.047801738 0.000092536 0.001854555 -0.024927728 -0.048533709 -0.009608197 -0.024721123 0.048600842 -0.009822177 0.024251254 0.044376177 0.009062754 0.024061953 -0.044438502 0.009259332 0.048252983 -0.000061758 0.018230597 0.012599617 -0.000020757 0.004213716 0.006650485 -0.000023297 -0.007866086 -0.001518496 0.000010341 0.001994624 0.018692345 0.042355932 0.006230809 0.018511114 -0.042408595 0.006415808 -0.020794373 -0.035348658 -0.007102743 -0.020647875 0.035401153 -0.007262178 -0.001525523 0.000015296 0.012726388 -0.042018187 0.000055952 -0.016010944 0.002527574 -0.000010188 -0.003109520 0.001043250 -0.000001901 -0.002122585 -0.002374156 -0.000000989 -0.006656388 -0.004648424 0.000013548 0.006936582 0.024129229 -0.000045289 -0.000375851 0.004072315 0.000423619 -0.001648826 0.004062229 -0.000443667 -0.001653187 0.002991003 -0.000010678 -0.005318892 0.002235060 -0.000002252 0.001538112 -0.001714253 0.000001488 -0.001208386 -0.001388534 0.000003361 0.001302684 0.048600842 0.018772110 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1532.16128245854 -1532.16130373723 -0.000021278692 -1532.16130218130 0.000001555929 -1532.16130432067 -0.000002139374 -1532.16130434889 -0.000000028211 -1532.16130435535 -0.000000006469 -1532.16130435596 -0.000000000603 -1532.16130435595 0.000000000003 -1532.16130435598 -0.000000000027 -1532.16130436 9 1.526114948114e+03 -6.744776140322e+03 2.121786576848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063467. IVT= 166442 IEndB= 166442 NGot= 939524096 MDV= 643857450 LenX= 643857450 LenY= 643808609 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-2.35072 0.66685 -1.36676 2.42228 -0.81268 0.00538 2.44166 -0.37349 -0.05290 0.03540 0.00004 -0.04178 0.00003 -0.00001 0.08033 -0.06037 -0.27372 -0.05767 -0.07101 0.00000 -0.00042 -0.08260 -0.03430 0.00004 -0.12866 -0.02640 -0.02891 0.00346 0.00763 0.07458 -0.04431 0.00034 0.00041 -0.00001 0.00272 0.00000 -0.05561 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22402 0.97455 1.01045 1.08749 0.92864 1.78164 1.80262 1.80330 0.22893 0.22790 0.22725 0.65487 0.91544 0.93047 0.56248 0.98388 0.97073 1.13100 0.86128 1.03011 0.91576 1.35278 1.16651 1.39338 0.45182 0.35691 0.48911 1.13100 0.86128 1.03011 0.91577 1.35416 1.16553 1.39298 0.45245 0.35649 0.48893 1.13101 0.86126 1.03138 0.91775 1.34862 1.16289 1.39814 0.44313 0.35999 0.48777 1.13101 0.86126 1.03138 0.91775 1.35007 1.16186 1.39773 0.44377 0.35953 0.48758 1.13101 0.86126 1.03173 0.91805 1.10301 1.43590 1.37031 0.33282 0.48012 0.47518 1.13237 0.85929 0.94849 0.91087 0.99119 1.31993 1.10687 0.22001 0.46726 0.30934 1.17426 0.81394 0.74652 0.41655 0.90772 0.88793 0.83476 -0.07143 -0.16684 0.22387 1.17433 0.81414 0.73885 0.70546 0.81630 1.00299 0.79390 0.05694 0.20395 0.08584 1.17440 0.81392 0.76949 0.34374 0.88073 0.76605 0.87291 0.04457 0.02086 0.18229 1.17440 0.81392 0.76949 0.34378 0.88183 0.76524 0.87261 0.04456 0.02113 0.18234 1.17432 0.81405 0.76533 0.31143 0.88776 0.75755 0.89965 0.09456 0.03559 0.19828 1.17432 0.81405 0.76533 0.31142 0.88873 0.75687 0.89937 0.09478 0.03545 0.19821 1.17446 0.81408 0.77775 0.29264 0.75520 0.81730 0.95996 -0.04519 0.19397 -0.10948 1.17435 0.81405 0.76753 0.32393 0.71775 0.94800 0.87012 0.03219 0.03626 0.18975 1.17431 0.81418 0.74830 0.51984 0.91550 0.80374 0.91941 0.01228 0.28239 0.12787 1.17435 0.81413 0.75173 0.54606 0.91603 0.78233 0.92779 0.05248 0.24133 0.14540 1.17438 0.81407 0.75195 0.53832 0.91283 0.76857 0.93269 0.02345 0.22642 0.06387 1.17439 0.81412 0.75553 0.51353 0.91801 0.76558 0.92927 0.01586 0.23094 0.06784 1.17447 0.81403 0.74802 0.64530 0.74749 0.84355 0.94990 -0.04353 0.25400 -0.01561 0.50951 0.25190 0.50950 0.25196 0.51633 0.23036 0.51026 0.23065 0.51134 0.23385 0.51106 0.22986 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 Cl F F F F F O C C C C C C C C C C C C C H H H H H H -0.058515 -0.148673 -0.148696 -0.141943 -0.141941 -0.139387 -0.265617 0.232729 -0.392710 0.131043 0.130700 0.061468 0.061467 0.369309 0.126048 -0.317830 -0.351620 -0.206560 -0.185072 -0.117621 0.238593 0.238541 0.253313 0.259090 0.254805 0.259078 0.00000 9.72475620e-02 -8.95703107e-04 -7.23148449e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2472 -0.0023 -1.8381 1.8546 -143.4035 -130.7258 -107.4138 0.0142 -2.2435 0.0378 -16.2225 -3.5448 19.7672 0.0142 -2.2435 0.0378 250.0902 -1.2991 -0.4128 49.0141 -0.6852 -13.5434 36.4254 -0.3458 -1.2292 0.0413 -11876.2462 -1089.4212 -430.4530 10.3472 -105.6954 9.3684 1.0105 -25.4677 0.9092 -2074.6194 -1704.2750 -252.2031 0.8337 -7.8022 2.6430 0 -1532.1613044 5.634E-9 1.506E-4 -12.0610094,-2.6354567,14.6964661,0.0105237,-1.6680124,0.0280754 C01 [X(C13H6Cl1F5O1)] 0.0972476 -0.0008957 -0.7231484 @ -0.000180219 0.000000447 -0.000031148 0.000058029 0.000073275 0.000010396 0.000057566 -0.000072245 0.000011019 -0.000240519 -0.000395443 -0.000073474 -0.000238670 0.000396322 -0.000075409 -0.000358083 0.000000416 -0.000110022 0.000029121 -0.000000450 -0.000018691 -0.000095998 0.000001873 -0.000069459 0.000044316 -0.000000480 0.000150410 -0.000100102 -0.000013853 -0.000032049 -0.000099902 0.000011706 -0.000033871 0.000277546 0.000500590 0.000095469 0.000274135 -0.000502357 0.000097282 -0.000199424 -0.000000031 0.000055891 0.000400503 -0.000000200 0.000134047 0.000040071 0.000000257 -0.000039461 0.000114700 0.000000088 0.000049237 -0.000129015 0.000000078 -0.000055747 -0.000100195 0.000000077 0.000029355 0.000347850 -0.000000614 -0.000035463 0.000044946 0.000001112 -0.000035279 0.000045092 -0.000000821 -0.000036595 0.000000498 0.000000251 0.000017749 0.000022412 -0.000000202 -0.000000869 -0.000029607 0.000000283 -0.000005609 0.000014950 -0.000000080 0.000002291 302.58351599999986 AuxInfo=1/0/N:18,19,16,17,9,20,14,8,10,11,13,12,15,1,2,3,5,4,6,7/E:(1,2)(3,4)(9,10)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s7s8;s2s8;s3s8;s4s11;s5s10;s7;s6s12s13;s14;s14;s16;s17;s1s18s19;s9;s9;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000186393 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H6ClF5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.58351599999986 0 1 AuxInfo=1/0/N:18,19,16,17,9,20,14,8,10,11,13,12,15,1,2,3,5,4,6,7/E:(1,2)(3,4)(9,10)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s7s8;s2s8;s3s8;s4s11;s5s10;s7;s6s12s13;s14;s14;s16;s17;s1s18s19;s9;s9;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29650.inp" -scrdir="/scratch/" chk=000186393-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 000186393 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 35 19 19 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 3 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000501 0.000151 0.002419 0.000994 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.435246e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1564.7132970723 220 516 220 77 77 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 26 26 26 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 0 302.58351599999986 AuxInfo=1/0/N:18,19,16,17,9,20,14,8,10,11,13,12,15,1,2,3,5,4,6,7/E:(1,2)(3,4)(9,10)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s7s8;s2s8;s3s8;s4s11;s5s10;s7;s6s12s13;s14;s14;s16;s17;s1s18s19;s9;s9;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.697441 0.000000 8.701085 4.839858 0.000000 11.251059 5.581953 2.779455 0.000000 11.248258 2.779485 5.581979 4.841648 0.000000 12.330227 4.825569 4.825553 2.794213 2.794236 0.000000 6.032347 3.440062 3.442598 5.515623 5.514057 6.299795 0.000000 8.296529 2.420686 2.420721 3.731867 3.731876 4.235595 2.393665 0.000000 6.901545 2.883825 2.884076 4.976335 4.976222 5.743097 1.477890 1.507904 0.000000 9.065617 1.393332 3.684984 4.188811 2.429875 3.698543 3.241928 1.410663 2.547190 0.000000 9.067323 3.684955 1.393340 2.429878 4.188830 3.698551 3.243230 1.410658 2.547296 2.404537 0.000000 10.392856 4.194589 2.405642 1.387381 3.706314 2.419935 4.466021 2.468097 3.851504 2.801435 1.407791 0.000000 10.391338 2.405649 4.194617 3.706312 1.387379 2.419944 4.465057 2.468107 3.851435 1.407784 2.801456 2.439651 0.000000 4.626865 4.477272 4.480283 6.805550 6.803586 7.708785 1.409555 3.711357 2.458483 4.537655 4.539098 5.823818 5.822671 0.000000 10.994313 3.693008 3.693010 2.420847 2.420857 1.385257 4.963178 2.850338 4.357886 2.430590 2.430603 1.408773 1.408779 6.367634 0.000000 4.114435 5.043221 5.045153 7.575878 7.574618 8.566026 2.502332 4.364648 2.883050 5.232282 5.233175 6.601633 6.600911 1.416242 7.187545 0.000000 4.107423 5.391856 5.396037 7.560656 7.557681 8.435502 2.383372 4.769429 3.731459 5.481217 5.483229 6.655674 6.653984 1.416877 7.167765 2.458455 0.000000 2.795083 6.314326 6.316744 8.908932 8.907243 9.956007 3.769699 5.772459 4.297277 6.606464 6.607580 7.979316 7.978373 2.445820 8.582160 1.414826 2.830309 0.000000 2.796970 6.592100 6.596341 8.890958 8.887821 9.838462 3.689350 6.079997 4.903687 6.800772 6.802783 8.019075 8.017335 2.446546 8.560374 2.838071 1.407642 2.457267 0.000000 1.823625 6.972589 6.976077 9.478214 9.475664 10.508255 4.209315 6.482054 5.111158 7.265982 7.267613 8.584598 8.583189 2.803241 9.170755 2.435215 2.430067 1.405135 1.411159 0.000000 6.848275 3.889804 2.524034 5.004695 5.814674 6.226823 2.124574 2.160244 1.106393 3.412901 2.701046 4.091173 4.599297 2.747780 4.865205 2.833517 4.066258 4.183650 5.096899 5.125576 0.000000 6.847647 2.524683 3.889333 5.814238 5.004961 6.226695 2.124565 2.160196 1.106405 2.701316 3.412554 4.598979 4.091297 2.747425 4.865085 2.833032 4.065887 4.183084 5.096414 5.125007 1.809220 0.000000 4.959229 4.795455 4.795979 7.327562 7.327253 8.310587 2.802841 4.080440 2.584288 4.964295 4.964516 6.340775 6.340599 2.198497 6.926377 1.093627 3.459742 2.164176 3.931487 3.418381 2.348690 2.348316 0.000000 4.978935 5.382431 5.387117 7.250298 7.246817 8.018247 2.562474 4.768102 4.036116 5.370102 5.372406 6.388928 6.386952 2.169475 6.837595 3.440933 1.093684 3.923819 2.182063 3.430784 4.503105 4.502847 4.356164 0.000000 2.925104 6.958217 6.960022 9.610191 9.608914 10.693469 4.673229 6.463730 4.957461 7.299485 7.300309 8.692112 8.691406 3.439528 9.309543 2.179985 3.923993 1.093707 3.446232 2.174059 4.715190 4.714613 2.489310 5.017524 0.000000 2.927157 7.400373 7.405096 9.581397 9.577750 10.500051 4.558884 6.945105 5.869380 7.609161 7.611413 8.757268 8.755272 3.440693 9.274716 3.931598 2.176111 3.445673 1.093548 2.180180 6.101409 6.100936 5.024952 2.523680 4.345710 0.000000 C13H6ClF5O 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 0 302.58351599999986 AuxInfo=1/0/N:18,19,16,17,9,20,14,8,10,11,13,12,15,1,2,3,5,4,6,7/E:(1,2)(3,4)(9,10)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26ClFFFFFOC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s7s8;s2s8;s3s8;s4s11;s5s10;s7;s6s12s13;s14;s14;s16;s17;s1s18s19;s9;s9;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7669006 0.1052702 0.0976338 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= 9316 NPrTT= 48642 LenC2= 7512 LenP2D= 24376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.73D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 201 201 201 201 201 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1531.98803914837 -1532.01055133022 -0.022512181856 -1532.14007651511 -0.129525184889 -1532.14435394012 -0.004277425011 -1532.16057271766 -0.016218777540 -1532.16117395034 -0.000601232679 -1532.16129553001 -0.000121579671 -1532.16129919756 -0.000003667542 -1532.16129936992 -0.000000172368 -1532.16129945302 -0.000000083094 -1532.16129953571 -0.000000082691 -1532.16129975166 -0.000000215952 -1532.16129975792 -0.000000006263 -1532.16129975858 -0.000000000660 -1532.16129975867 -0.000000000082 -1532.16129975863 0.000000000038 -1532.16129976 16 1.526114982005e+03 -6.744776172058e+03 2.121786593223e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063823. IVT= 166798 IEndB= 166798 NGot= 939524096 MDV= 643857094 LenX= 643857094 LenY= 643808253 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= 24310 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300905138. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.36D-14 1.23D-09 XBig12= 4.46D+02 1.14D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.36D-14 1.23D-09 XBig12= 1.25D+02 2.74D+00. 78 vectors produced by pass 2 Test12= 1.36D-14 1.23D-09 XBig12= 6.55D-01 1.73D-01. 78 vectors produced by pass 3 Test12= 1.36D-14 1.23D-09 XBig12= 1.13D-03 5.18D-03. 76 vectors produced by pass 4 Test12= 1.36D-14 1.23D-09 XBig12= 3.95D-07 7.16D-05. 23 vectors produced by pass 5 Test12= 1.36D-14 1.23D-09 XBig12= 6.51D-11 7.20D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.23D-09 XBig12= 1.68D-14 1.87D-08. 1 vectors produced by pass 7 Test12= 1.36D-14 1.23D-09 XBig12= 3.90D-17 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 415 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.416 0.013 114.535 9.778 -0.052 110.523 413.240 0.027 237.180 34.872 -0.133 218.596 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1576.600S Mon Oct 9 14:20:46 2017 -100.70641 -24.33269 -24.32903 -24.32903 -24.32780 -24.32778 -18.81769 -10.05853 -10.05317 -10.05313 -10.05280 -10.05279 -9.99929 -9.98797 -9.98686 -9.97215 -9.93378 -9.93235 -9.93227 -9.92703 -9.18542 -7.01123 -6.99737 -6.99715 -1.17382 -1.16681 -1.16244 -1.15501 -1.15259 -0.99292 -0.86614 -0.81736 -0.77961 -0.76277 -0.74758 -0.70703 -0.69630 -0.66097 -0.62880 -0.61700 -0.57950 -0.55946 -0.55554 -0.55014 -0.52863 -0.51148 -0.50970 -0.50109 -0.48769 -0.48207 -0.45879 -0.44746 -0.44649 -0.43403 -0.43112 -0.43087 -0.41544 -0.41234 -0.41053 -0.40052 -0.39141 -0.38771 -0.37648 -0.37086 -0.36643 -0.35748 -0.35615 -0.34510 -0.33613 -0.32290 -0.31043 -0.27432 -0.27283 -0.27234 -0.26422 -0.25081 -0.20939 -0.10271 -0.08876 -0.08125 -0.06185 -0.04655 -0.01893 -0.01211 0.01644 0.01968 0.06327 0.07001 0.08116 0.08162 0.09385 0.09923 0.12155 0.13328 0.13598 0.14122 0.14608 0.17521 0.19414 0.20230 0.20576 0.20767 0.20901 0.21239 0.22876 0.23485 0.23963 0.25845 0.27292 0.27561 0.28825 0.29115 0.30764 0.31586 0.32055 0.32465 0.32940 0.33383 0.33955 0.34567 0.34724 0.35282 0.35785 0.36186 0.36759 0.37684 0.38118 0.39425 0.39485 0.39866 0.40836 0.41263 0.42515 0.43534 0.45176 0.47049 0.48355 0.50253 0.50370 0.50496 0.50970 0.52577 0.52584 0.57982 0.59642 0.60874 0.61833 0.64490 0.67782 0.68310 0.70153 0.73993 0.74987 0.77724 0.78207 0.78640 0.80255 0.81098 0.82604 0.84692 0.85544 0.86232 0.86351 0.87984 0.89973 0.91657 0.91909 0.93584 0.95844 0.97056 0.99835 1.00379 1.01067 1.01374 1.02611 1.04736 1.04857 1.06796 1.07735 1.09249 1.09630 1.11154 1.13224 1.15985 1.21710 1.23556 1.29857 1.31871 1.32050 1.44447 1.77855 1.79937 1.86763 1.88781 1.93392 1.97337 5.87156 5.90241 5.90604 8.79926 22.18518 22.24911 22.43180 22.44294 22.48916 22.52733 22.54549 22.54832 22.59236 22.60019 22.66561 22.70074 22.75103 41.53909 52.89611 52.92590 52.94054 52.95771 52.97557 217.70072 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 Cl F F F F F O C C C C C C C C C C C C C H H H H H H -0.058514 -0.148671 -0.148696 -0.141944 -0.141942 -0.139385 -0.265618 0.232756 -0.392712 0.131024 0.130698 0.061478 0.061470 0.369333 0.126032 -0.317817 -0.351628 -0.206585 -0.185060 -0.117620 0.238591 0.238539 0.253302 0.259091 0.254808 0.259074 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl F F F F F O C C C C C C C C C C C C C -0.058514 -0.148671 -0.148696 -0.141944 -0.141942 -0.139385 -0.265618 0.232756 0.084418 0.131024 0.130698 0.061478 0.061470 0.369333 0.126032 -0.064516 -0.092538 0.048223 0.074014 -0.117620 0.00000 8.99871835e-02 1.30001325e-03 -7.24079155e-01 2.47415605e+02 1.26813731e-02 1.14535248e+02 9.77760808e+00 -5.24941077e-02 1.10522638e+02 -5.9380 -2.3387 -0.0021 -0.0020 -0.0015 4.3638 11.1027 25.4731 34.3753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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