Gaussian 09 GINC-KIMIK2064 CBGUSER 000014594 EM64L-G09RevD.01 20-Apr-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 256.0169031999999 0 1 AuxInfo=1/0/N:11,12,14,15,7,8,16,10,13,9,1,2,3,6,5,4/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,15.1/rA:26ClClFOO1NCC3CC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;;;s7;s4s6;s5s6s7;s8;s8;s1s2s9;s11;s12;s3s14s15;s7;s7;s9;s6;s13;s11;s12;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17927.inp" -scrdir="/scratch/" chk=000014594.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 000014594 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 35 19 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 13 13 16 9 26 10 9 10 20 8 10 17 18 11 12 13 19 14 22 15 23 21 16 24 16 25 1.7836 1.7856 1.3396 1.4224 0.9723 1.2296 1.4529 1.3847 1.0151 1.5054 1.5138 1.0965 1.0972 1.3877 1.3877 1.5329 1.0962 1.395 1.0863 1.3949 1.0863 1.0943 1.3948 1.086 1.3949 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 10 10 17 7 7 11 4 4 4 6 6 13 5 5 6 8 8 14 8 8 15 1 1 1 2 2 9 11 11 16 12 12 16 3 3 14 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 26 10 20 20 10 17 18 17 18 18 11 12 12 6 13 19 13 19 19 6 7 7 14 22 22 15 23 23 2 9 21 9 21 21 16 24 24 16 25 25 14 15 15 106.6876 122.9804 117.1745 119.8365 111.2297 109.8305 110.6109 111.4729 107.8495 105.6922 119.4872 119.4897 121.0231 107.5906 111.2848 107.7749 111.963 108.504 109.5864 125.2772 121.7771 112.9244 119.4883 121.0632 119.4482 119.492 121.1064 119.4015 109.3603 110.5994 106.902 111.9618 107.2688 110.566 119.9952 120.0237 119.9811 119.9985 120.0271 119.9744 120.0004 119.9967 120.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 10 10 10 20 20 20 9 9 20 20 10 10 17 17 18 18 8 8 17 17 18 18 7 7 12 12 7 7 11 11 4 4 4 6 6 6 19 19 19 8 8 22 22 8 8 23 23 11 11 24 24 12 12 25 25 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 13 19 4 13 19 4 13 19 5 7 5 7 11 12 11 12 11 12 5 6 5 6 5 6 14 22 14 22 15 23 15 23 1 2 21 1 2 21 1 2 21 16 24 16 24 16 25 16 25 3 15 3 15 3 14 3 14 48.644 171.6405 -68.181 -148.2681 89.1527 -31.9204 32.8046 -89.7746 149.1522 -0.0051 178.3364 178.8948 -2.7637 -90.0002 90.0014 33.887 -146.1114 150.1702 -29.8282 -59.9976 121.595 177.0534 -1.354 61.4582 -116.9492 -179.9937 0.1689 0.0047 -179.8327 179.9862 -0.0942 -0.0122 179.9074 -61.9239 60.3135 179.8626 58.5288 -179.2338 -59.6848 178.9741 -58.7885 60.7606 0.0041 -179.9475 179.8441 -0.1074 0.011 179.9698 -179.91 0.0488 -179.9565 -0.0052 -0.005 179.9464 179.949 -0.0024 -0.0099 -179.9612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 137 156 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= 7750 NPrTT= 38590 LenC2= 6625 LenP2D= 21328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.00D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00193 0.00432 0.00490 0.00808 0.01103 0.01618 0.01854 0.02156 0.02157 0.02158 0.02161 0.02177 0.02199 0.02224 0.02232 0.03992 0.05065 0.05260 0.05803 0.06065 0.06557 0.07093 0.08188 0.09735 0.13204 0.15095 0.15996 0.15998 0.16004 0.16046 0.16163 0.16641 0.17922 0.19988 0.21278 0.21838 0.22018 0.22770 0.23081 0.23733 0.23881 0.24662 0.25000 0.25066 0.25210 0.25535 0.27412 0.30597 0.31308 0.32692 0.34063 0.34099 0.34286 0.34415 0.35242 0.35266 0.35280 0.35386 0.37981 0.42083 0.42425 0.42721 0.45186 0.46459 0.46904 0.47509 0.48965 0.49307 0.50465 0.53134 0.91617 RFO step: Lambda=-1.31324993D-08. 1 2 3 0.00202785 0.00000140 0.00000000 0.00000079 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 3.54724 3.50158 2.66401 2.74348 1.87076 2.39404 2.76337 2.63337 1.93434 2.89043 2.90095 2.08819 2.08639 2.67785 2.68341 2.90172 2.09573 2.67158 2.07176 2.66665 2.07027 2.07298 2.65355 2.06675 2.65738 2.06703 1.90464 2.13181 2.04421 2.10629 1.94052 1.92199 1.92530 1.93459 1.85633 1.88330 2.10789 2.09743 2.07784 1.96254 1.88410 1.95736 1.91830 1.85041 1.89005 2.13348 2.13833 2.01081 2.11244 2.09265 2.07806 2.10857 2.08361 2.09096 1.93254 1.93819 1.84241 1.94009 1.86628 1.94079 2.06033 2.12590 2.09696 2.06429 2.12363 2.09526 2.07036 2.06991 2.14290 1.34742 -2.81677 -0.73609 -1.99119 2.19264 0.15362 1.10573 -0.99363 -3.03265 -0.01367 -3.11988 -3.10903 0.06794 -2.05825 1.07522 0.09300 -3.05672 2.16987 -0.97985 -1.50262 1.60348 2.63654 -0.54054 0.59380 -2.58328 3.13575 -0.01447 0.00219 3.13516 -3.13428 -0.00357 -0.00068 3.13003 -1.07254 1.08733 -3.11864 1.07369 -3.04962 -0.97241 3.08774 -1.03557 1.04164 -0.00239 3.13805 -3.13543 0.00501 -0.00057 -3.14033 -3.13123 0.01219 3.14034 0.00111 -0.00012 -3.13935 -3.13888 0.00035 0.00091 3.14014 0.00003 0.00000 -0.00003 0.00001 0.00002 0.00004 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00000 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 0.00015 -0.00021 -0.00008 -0.00012 0.00002 0.00002 0.00005 0.00002 0.00000 0.00000 0.00004 0.00000 -0.00002 0.00000 0.00001 0.00007 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00005 0.00000 0.00001 0.00000 -0.00006 0.00002 0.00003 -0.00007 0.00001 0.00007 0.00004 -0.00001 -0.00003 0.00001 0.00005 0.00008 -0.00006 -0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00006 -0.00007 0.00005 0.00016 -0.00008 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00042 -0.00045 -0.00034 -0.00039 -0.00042 -0.00031 -0.00002 0.00018 -0.00004 0.00016 0.00058 0.00054 0.00046 0.00043 0.00058 0.00054 -0.00063 -0.00083 -0.00056 -0.00076 -0.00061 -0.00081 -0.00004 -0.00003 0.00000 0.00000 0.00002 0.00010 -0.00001 0.00007 -0.00012 -0.00012 0.00005 -0.00012 -0.00012 0.00006 -0.00022 -0.00022 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00006 -0.00007 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00011 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00008 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00005 -0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00007 0.00004 0.00001 0.00007 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00010 0.00008 0.00011 0.00008 0.00010 0.00015 0.00012 0.00013 0.00004 0.00008 0.00000 0.00004 0.00030 0.00017 0.00028 0.00015 0.00032 0.00019 -0.00137 -0.00141 -0.00136 -0.00140 -0.00138 -0.00142 -0.00011 -0.00014 0.00002 -0.00001 0.00014 0.00007 0.00001 -0.00006 -0.00006 -0.00008 0.00000 -0.00001 -0.00003 0.00005 -0.00005 -0.00007 0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00003 -0.00004 0.00005 0.00004 0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00026 -0.00022 -0.00007 -0.00009 0.00002 0.00003 0.00003 0.00003 0.00000 -0.00004 0.00003 0.00001 -0.00004 0.00000 0.00001 0.00008 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00007 0.00006 -0.00007 0.00002 -0.00008 0.00003 0.00005 -0.00007 0.00000 0.00008 0.00007 -0.00004 -0.00003 0.00003 0.00004 0.00008 -0.00002 -0.00008 -0.00006 0.00000 0.00005 -0.00006 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00004 -0.00002 -0.00009 -0.00014 0.00009 0.00017 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00008 0.00010 0.00010 -0.00030 -0.00036 -0.00024 -0.00024 -0.00030 -0.00018 0.00002 0.00026 -0.00004 0.00020 0.00088 0.00071 0.00075 0.00058 0.00090 0.00073 -0.00200 -0.00224 -0.00192 -0.00217 -0.00199 -0.00223 -0.00014 -0.00017 0.00002 -0.00001 0.00017 0.00017 0.00000 0.00001 -0.00018 -0.00020 0.00005 -0.00013 -0.00015 0.00011 -0.00027 -0.00029 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 3.54750 3.50136 2.66394 2.74339 1.87078 2.39406 2.76340 2.63340 1.93435 2.89039 2.90098 2.08820 2.08635 2.67785 2.68341 2.90180 2.09573 2.67157 2.07177 2.66663 2.07028 2.07298 2.65355 2.06675 2.65739 2.06703 1.90470 2.13187 2.04414 2.10630 1.94045 1.92202 1.92534 1.93451 1.85634 1.88338 2.10795 2.09739 2.07781 1.96257 1.88414 1.95744 1.91829 1.85033 1.88999 2.13348 2.13838 2.01075 2.11245 2.09265 2.07805 2.10859 2.08362 2.09092 1.93252 1.93811 1.84227 1.94018 1.86645 1.94078 2.06034 2.12589 2.09696 2.06429 2.12365 2.09525 2.07038 2.06992 2.14288 1.34749 -2.81667 -0.73599 -1.99150 2.19227 0.15338 1.10548 -0.99393 -3.03283 -0.01365 -3.11962 -3.10907 0.06814 -2.05737 1.07593 0.09375 -3.05614 2.17077 -0.97912 -1.50462 1.60124 2.63462 -0.54271 0.59182 -2.58551 3.13560 -0.01464 0.00221 3.13516 -3.13411 -0.00340 -0.00068 3.13004 -1.07272 1.08713 -3.11859 1.07356 -3.04977 -0.97231 3.08748 -1.03586 1.04161 -0.00242 3.13803 -3.13543 0.00502 -0.00058 -3.14036 -3.13125 0.01215 3.14036 0.00113 -0.00011 -3.13934 -3.13888 0.00035 0.00093 3.14016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.008667 0.002028 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.621708e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 13 13 16 9 26 10 9 10 20 8 10 17 18 11 12 13 19 14 22 15 23 21 16 24 16 25 1.8771 1.853 1.4097 1.4518 0.99 1.2669 1.4623 1.3935 1.0236 1.5295 1.5351 1.105 1.1041 1.4171 1.42 1.5355 1.109 1.4137 1.0963 1.4111 1.0955 1.097 1.4042 1.0937 1.4062 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 9 9 9 10 8 8 8 10 10 17 7 7 11 4 4 4 6 6 13 5 5 6 8 8 14 8 8 15 1 1 1 2 2 9 11 11 16 12 12 16 3 3 14 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 26 10 20 20 10 17 18 17 18 18 11 12 12 6 13 19 13 19 19 6 7 7 14 22 22 15 23 23 2 9 21 9 21 21 16 24 24 16 25 25 14 15 15 109.1277 122.144 117.1245 120.6814 111.1839 110.122 110.3113 110.8436 106.3601 107.905 120.773 120.1741 119.0513 112.4454 107.9509 112.1486 109.9106 106.0206 108.2918 122.2394 122.5172 115.2109 121.0338 119.9003 119.0641 120.812 119.382 119.8031 110.7266 111.0502 105.5624 111.1589 106.9301 111.1993 118.0482 121.805 120.1468 118.2751 121.6752 120.0496 118.6231 118.5973 122.7794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 26 26 26 10 10 10 20 20 20 9 9 20 20 10 10 17 17 18 18 8 8 17 17 18 18 7 7 12 12 7 7 11 11 4 4 4 6 6 6 19 19 19 8 8 22 22 8 8 23 23 11 11 24 24 12 12 25 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 13 19 4 13 19 4 13 19 5 7 5 7 11 12 11 12 11 12 5 6 5 6 5 6 14 22 14 22 15 23 15 23 1 2 21 1 2 21 1 2 21 16 24 16 24 16 25 16 25 3 15 3 15 3 14 3 77.2012 -161.3891 -42.1751 -114.087 125.6288 8.8017 63.3535 -56.9307 -173.7578 -0.7833 -178.7559 -178.1344 3.8929 -117.9288 61.6054 5.3288 -175.137 124.3246 -56.1413 -86.0938 91.8725 151.0628 -30.9708 34.0224 -148.0112 179.6651 -0.8291 0.1257 179.6316 -179.581 -0.2045 -0.0389 179.3377 -61.4519 62.2996 -178.6851 61.518 -174.7305 -55.7152 176.9145 -59.3339 59.6813 -0.1368 179.7972 -179.6467 0.2873 -0.0325 -179.9275 -179.4064 0.6985 179.9283 0.0635 -0.0069 -179.8716 -179.8448 0.02 0.052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.0169031999999 AuxInfo=1/0/N:11,12,14,15,7,8,16,10,13,9,1,2,3,6,5,4/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,15.1/rA:26ClClFOO1NCC3CC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;;;s7;s4s6;s5s6s7;s8;s8;s1s2s9;s11;s12;s3s14s15;s7;s7;s9;s6;s13;s11;s12;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.912248 0.000000 8.034381 9.665667 0.000000 3.102638 3.115619 9.485227 0.000000 4.714690 4.901120 6.377397 4.149145 0.000000 3.092739 4.068226 7.265471 2.320182 2.322880 0.000000 4.960811 6.287679 5.620375 4.656876 2.400783 2.416978 0.000000 5.395702 6.911975 4.115008 5.812176 2.986523 3.495908 1.505367 0.000000 2.730404 2.754145 8.303485 1.422373 2.893702 1.452925 3.804322 4.782205 0.000000 4.110940 4.910564 6.327766 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9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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|26 H 1S|2S 0.74383 1.22403 0.97407 1.01177 1.08683 0.91230 1.80289 1.79475 1.79059 0.22727 0.22785 0.22814 0.92579 0.82330 0.77079 0.94178 0.78917 0.65669 0.74384 1.22401 0.97432 1.01131 1.09016 0.91215 1.78763 1.80192 1.79840 0.22837 0.22716 0.22748 0.73348 0.91547 0.87038 0.59806 0.93112 0.83344 1.13092 0.86136 1.02427 0.90579 1.21846 1.33492 1.39213 0.37809 0.44024 0.48285 1.13229 0.85949 0.94585 0.89985 1.17376 1.10813 1.18422 0.40886 0.29269 0.38090 1.13246 0.85922 0.97320 0.83505 1.27958 1.06010 1.06414 0.43330 0.37436 0.19885 1.15917 0.83108 0.82884 0.69148 0.98612 1.15400 0.98356 0.14550 0.44848 0.17731 1.17416 0.81409 0.72157 0.73086 0.89023 0.93295 0.90432 0.13041 0.24673 0.18529 1.17432 0.81397 0.75611 0.34919 0.86983 0.89480 0.85436 -0.06395 -0.17409 -0.00378 1.17441 0.81416 0.75154 0.47895 0.74234 0.92160 0.88423 0.04121 0.10844 0.09136 1.17451 0.81407 0.79376 0.21393 0.87398 0.74635 0.88310 0.06935 0.13546 0.04642 1.17434 0.81404 0.75247 0.52498 0.89138 0.89809 0.84994 0.17240 0.06962 0.22548 1.17436 0.81403 0.75504 0.52804 0.87814 0.91975 0.83654 0.07211 0.21828 0.15553 1.17446 0.81386 0.72783 0.86985 0.86793 0.85875 0.84860 0.20029 0.12808 0.16652 1.17431 0.81413 0.75095 0.52522 0.88315 0.92312 0.84266 0.09348 0.19332 0.17647 1.17432 0.81412 0.75143 0.52412 0.90668 0.88646 0.85476 0.16304 0.08165 0.22062 1.17441 0.81402 0.78187 0.26556 0.76614 0.87791 0.88848 0.05174 -0.00281 0.07449 0.51815 0.26963 0.51088 0.23503 0.51393 0.21000 0.49162 0.17608 0.50669 0.13032 0.51971 0.23771 0.51799 0.22911 0.51475 0.22967 0.51460 0.22948 0.49413 0.15195 -0.4269 3.0563 -3.0863 4.3644 -126.6614 -102.3950 -104.9590 5.5536 -2.3679 -3.4260 -15.3229 8.9434 6.3795 5.5536 -2.3679 -3.4260 -208.2316 81.2336 -18.9581 -56.8886 87.6736 7.0725 -57.2958 19.7663 -14.0277 -24.7316 -7083.3490 -1138.4202 -577.8777 292.7755 -73.5946 316.4348 5.5610 -112.6030 -5.1850 -1239.4386 -1139.0542 -281.9531 16.8110 -42.0778 102.9418 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 0 256.0169031999999 AuxInfo=1/0/N:11,12,14,15,7,8,16,10,13,9,1,2,3,6,5,4/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,15.1/rA:26ClClFOO1NCC3CC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;;;s7;s4s6;s5s6s7;s8;s8;s1s2s9;s11;s12;s3s14s15;s7;s7;s9;s6;s13;s11;s12;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.069033 0.000000 8.028117 9.213015 0.000000 3.118435 3.115577 9.250743 0.000000 5.305858 5.216389 6.879486 3.828626 0.000000 3.161329 4.112281 6.949356 2.422221 2.330321 0.000000 5.268406 6.463263 5.743935 4.720891 2.460161 2.474041 0.000000 5.578347 6.847559 4.214415 5.721816 3.261003 3.306214 1.529549 0.000000 2.819931 2.800947 7.923239 1.451789 2.852276 1.462312 3.857927 4.608470 0.000000 4.500682 5.125673 6.452740 3.477306 1.266870 1.393520 1.535116 2.528455 2.499726 0.000000 5.552003 7.330987 3.702307 6.351661 4.539015 3.982942 2.562319 1.417057 5.298411 3.613302 0.000000 6.383031 7.136764 3.703028 6.412309 3.336920 4.087210 2.557203 1.419997 5.150446 3.116651 2.445134 0.000000 1.877118 1.852957 7.746014 2.416535 4.012109 2.454700 4.768877 5.125727 1.535523 3.591088 5.533864 5.601578 0.000000 6.329580 8.038317 2.419856 7.494884 5.574020 5.147899 3.867099 2.464214 6.334466 4.796261 1.413742 2.835603 6.328046 0.000000 7.072765 7.856400 2.421275 7.543089 4.634602 5.225803 3.860023 2.461799 6.206224 4.426708 2.831050 1.411128 6.384158 2.467258 0.000000 7.023056 8.257936 1.409735 7.995764 5.576568 5.641996 4.334204 2.804682 6.701855 5.088307 2.416059 2.418419 6.689211 1.404196 1.406223 0.000000 5.040838 6.681886 6.215028 4.674075 3.308641 2.604442 1.105023 2.173364 4.050050 2.187425 2.642925 3.464707 4.920271 4.054247 4.633741 4.830141 0.000000 6.276559 7.250724 6.215289 5.326192 2.602657 3.305975 1.104070 2.175058 4.576298 2.128463 3.306703 2.839254 5.656535 4.519567 4.183357 4.831283 1.786116 0.000000 3.795285 2.958660 7.976713 2.133451 2.341367 2.064802 4.036031 4.744171 1.109014 2.518277 5.654491 5.001544 2.157936 6.626771 6.070056 6.775525 4.485638 4.583400 0.000000 2.770604 4.505403 6.902646 2.775017 3.244300 1.023611 2.620632 3.360760 2.133314 2.108406 3.685779 4.401514 2.736957 4.884290 5.445832 5.614399 2.348852 3.574190 2.982023 0.000000 2.414915 2.412600 6.835578 3.382383 3.936215 2.694070 4.622587 4.661664 2.186186 3.561886 5.035050 4.958105 1.096975 5.643638 5.570749 5.864532 4.923799 5.545095 2.503425 3.011364 0.000000 5.270620 7.421810 4.584965 6.192331 4.963345 3.975508 2.770182 2.181483 5.331614 3.858115 1.096331 3.441319 5.576653 2.169442 3.927355 3.409332 2.389108 3.567035 5.872743 3.424273 5.247873 0.000000 6.721215 7.056564 4.591253 6.283142 2.773079 4.140740 2.750981 2.177866 5.046854 2.971850 3.436576 1.095538 5.675386 3.931099 2.174446 3.415495 3.816314 2.753296 4.681742 4.675897 5.096088 4.345531 0.000000 6.657481 8.624044 2.644923 8.157887 6.570778 5.895774 4.757100 3.463747 7.061631 5.707217 2.196487 3.929050 6.918013 1.093676 3.449448 2.170355 4.756162 5.442747 7.461064 5.485225 6.250594 2.522894 5.024555 0.000000 7.863709 8.324739 2.644779 8.236915 5.131784 6.016282 4.748539 3.461797 6.859696 5.157235 3.924637 2.192888 7.008710 3.448577 1.093825 2.171263 5.611317 4.949592 6.577151 6.348075 6.134974 5.020888 2.530107 4.336554 0.000000 4.083448 3.849270 9.653285 0.989964 3.637075 2.755216 4.732736 5.903129 2.007386 3.480722 6.683801 6.548357 3.264697 7.896945 7.777896 8.348934 4.737460 5.144284 2.306685 3.246127 4.134471 6.554464 6.287998 8.628989 8.438305 0.000000 0.6504874 0.1813399 0.1665918 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= 184 184 184 184 184 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 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 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 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= 7750 NPrTT= 38590 LenC2= 6635 LenP2D= 21249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.36D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1610.92844275304 -1610.67035831608 0.258084436958 -1611.05846783885 -0.388109522772 -1611.14597421266 -0.087506373804 -1611.19748176555 -0.051507552890 -1611.20332839157 -0.005846626024 -1611.20400147359 -0.000673082021 -1611.20414336391 -0.000141890323 -1611.20415244180 -0.000009077889 -1611.20431054415 -0.000158102344 -1611.20431018690 0.000000357247 -1611.20431081277 -0.000000625871 -1611.20431096349 -0.000000150715 -1611.20431102717 -0.000000063683 -1611.20431102975 -0.000000002586 -1611.20431103002 -0.000000000262 -1611.20431103002 -0.000000000009 -1611.20431103 17 1.606529262564e+03 -6.382221558243e+03 1.875878066294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.67950680e-01 1.20244559e+00 -1.21422996e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 17 9 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.008133899 -0.022538885 -0.029951430 0.026268945 -0.002026427 0.018457013 -0.040444288 -0.026920500 0.011982276 0.018069602 -0.018484688 -0.009953112 0.005627034 0.003237333 0.047696521 -0.001512135 0.001614402 0.008021891 -0.003375674 0.004407654 -0.009911947 0.019392195 0.018075053 -0.008519475 -0.002826897 0.006584186 0.006507129 -0.002031034 0.001065724 -0.040746773 -0.003132902 -0.011036804 -0.003172404 -0.009401652 0.003262701 0.008337353 -0.012041859 0.016199403 0.006283011 -0.003208500 -0.016194687 -0.006524135 -0.011934596 0.004873387 0.011312988 0.036250392 0.024011429 -0.010472172 0.002406187 -0.001802825 -0.005723492 -0.001186428 0.005071603 0.003035723 -0.007341367 -0.000787443 0.012871994 -0.000236421 -0.006124871 -0.005022875 -0.002293739 0.003619861 0.001740291 0.003978138 -0.001764638 -0.004184283 0.002029180 0.004442986 0.001750097 -0.002568647 -0.006055445 -0.001722330 -0.005240187 0.000812666 0.003963454 0.002888550 0.016458825 -0.006055311 0.047696521 0.013888745 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1611.22763685848 -1611.22764475173 -0.000007893252 -1611.22764471246 0.000000039276 -1611.22764479055 -0.000000078092 -1611.22764480024 -0.000000009692 -1611.22764480132 -0.000000001082 -1611.22764480159 -0.000000000261 -1611.22764480158 0.000000000009 -1611.22764480 8 1.605421946103e+03 -6.339280031103e+03 1.855109421337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.717476 -100.715404 -24.279790 -18.791543 -18.762007 -14.055788 -10.032213 -10.031645 -10.028564 -10.000396 -9.941845 -9.936307 -9.932914 -9.930766 -9.929570 -9.927423 -9.196124 -9.194107 -7.022231 -7.020503 -7.008586 -7.007396 -7.006275 -7.005302 -1.107942 -0.984469 -0.966170 -0.870321 -0.824880 -0.806032 -0.757365 -0.738209 -0.703011 -0.692576 -0.653566 -0.583322 -0.581033 -0.568799 -0.552941 -0.526018 -0.493196 -0.468524 -0.465416 -0.449845 -0.441808 -0.429953 -0.415586 -0.412016 -0.402235 -0.399334 -0.395611 -0.385474 -0.375079 -0.366225 -0.344168 -0.336634 -0.325476 -0.319126 -0.312653 -0.295575 -0.287468 -0.275942 -0.273000 -0.267243 -0.251772 -0.246972 -0.238704 -0.223061 -0.074306 -0.063257 -0.059898 -0.043582 -0.031901 0.024568 0.035852 0.047490 0.074492 0.089123 0.093447 0.102551 0.107027 0.117826 0.132571 0.136236 0.138736 0.142820 0.148320 0.150460 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137.016993 37.167948 29.117817 29.117598 22.044633 15.958430 15.957849 15.960670 15.957770 15.956120 15.954913 15.955242 15.954695 15.954626 15.954882 21.398333 21.398287 20.479219 20.478697 20.496974 20.498722 20.497419 20.498723 3.671020 2.336949 2.577244 2.220929 2.363344 1.545141 3.146958 1.640054 1.617430 2.056670 1.881842 2.019973 1.465996 1.625169 1.688281 1.561382 1.787683 1.527241 1.476161 1.685174 1.620440 1.469571 1.539300 1.668159 1.392607 1.685671 2.090356 1.862978 1.637315 2.116772 2.034635 1.667843 1.681402 2.111466 2.253305 2.283062 2.305588 2.389149 2.421865 2.342885 1.313547 2.090380 1.970455 2.073978 2.527085 1.452959 2.071059 2.000763 2.547533 1.489177 1.959389 1.771474 1.751561 1.417660 1.594605 1.789090 1.569858 1.652184 1.312993 1.628119 1.471170 1.630222 1.398649 1.550101 1.489990 1.911828 1.261105 1.313342 1.356788 1.331048 1.612151 1.430605 1.513582 1.553992 1.606974 1.450735 1.992334 1.583407 1.802114 1.582373 1.823951 2.110177 1.901611 2.103367 2.288410 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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|26 H 1S|2S 0.74385 1.22400 0.97442 1.01178 1.08896 0.92024 1.80286 1.79459 1.78947 0.22744 0.22819 0.22859 0.92347 0.81690 0.75176 0.95695 0.81640 0.68205 0.74386 1.22399 0.97455 1.01140 1.09255 0.91612 1.79021 1.80269 1.79401 0.22842 0.22727 0.22817 0.76287 0.92314 0.81049 0.68912 0.95317 0.77575 1.13099 0.86133 1.02588 0.91668 1.23104 1.30705 1.37796 0.41971 0.45215 0.48144 1.13236 0.85944 0.94927 0.90586 1.11650 1.06031 1.26305 0.36356 0.26786 0.46687 1.13252 0.85919 0.97312 0.86027 1.24110 1.08359 1.05257 0.44146 0.33927 0.28006 1.15919 0.83110 0.82833 0.69448 1.00913 1.06411 1.03871 0.16991 0.28345 0.26663 1.17421 0.81413 0.72033 0.73594 0.86569 0.93975 0.89760 0.11281 0.24967 0.17438 1.17440 0.81404 0.75436 0.38925 0.83393 0.85735 0.88843 0.03259 -0.06334 -0.16239 1.17443 0.81418 0.74599 0.50876 0.73947 0.90953 0.88568 0.03409 0.09061 0.14504 1.17460 0.81407 0.79394 0.26025 0.85169 0.77978 0.83145 0.06943 0.09061 0.07512 1.17440 0.81407 0.75265 0.55023 0.84683 0.85820 0.90297 0.17381 0.11583 0.20267 1.17439 0.81406 0.75307 0.55909 0.84063 0.88200 0.88847 0.12266 0.21194 0.09076 1.17465 0.81382 0.73005 0.88423 0.86044 0.84849 0.77759 0.21421 0.11992 0.14818 1.17435 0.81415 0.75129 0.53787 0.85656 0.89209 0.88156 0.15564 0.19469 0.09975 1.17435 0.81414 0.75150 0.54208 0.86014 0.85680 0.91240 0.15627 0.10983 0.17977 1.17455 0.81400 0.78225 0.32775 0.74748 0.82747 0.90643 0.09674 0.03616 -0.02763 0.51186 0.26730 0.50560 0.23219 0.50268 0.21548 0.48704 0.18453 0.50540 0.15585 0.51561 0.24909 0.51131 0.21787 0.50931 0.23215 0.50910 0.23205 0.48443 0.15135 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 Cl F O O N C C C C C C C C C C H H H H H H H H H H 0.018087 0.052227 -0.204237 -0.385086 -0.263158 -0.345052 -0.684507 0.481374 -0.047781 0.259069 -0.391672 -0.337077 -0.571584 -0.357950 -0.357287 0.314810 0.220837 0.262218 0.281842 0.328437 0.338744 0.235300 0.270827 0.258539 0.258855 0.364226 0.00000 -3.35882164e-01 6.44939190e-01 -9.45538286e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8537 1.6393 -2.4033 3.0318 -127.5963 -110.5664 -100.7468 5.2569 1.1540 -1.3019 -14.6265 2.4034 12.2231 5.2569 1.1540 -1.3019 -187.8664 51.2739 -22.1154 -55.8265 84.3576 -6.1258 -71.4339 15.4947 -23.8406 -20.7425 -6616.0004 -1345.0429 -739.9045 323.6702 -114.4172 242.3617 28.7321 -186.0442 63.5719 -1205.3895 -1112.6986 -338.7481 65.6722 -56.4678 69.4598 0 -1611.2276448 8.755E-9 1.348E-5 -10.8744349,1.7868826,9.0875523,3.9084106,0.8579919,-0.9679607 C01 [X(C10H10Cl2F1N1O2)] -0.3358822 0.6449392 -0.9455383 @ 0.000003109 -0.000012535 -0.000021173 0.000000000 -0.000001014 -0.000000551 0.000018873 0.000009495 -0.000017354 0.000007021 -0.000017411 -0.000011436 0.000011443 0.000020720 0.000034816 0.000003409 -0.000012414 0.000018916 -0.000006899 -0.000008513 0.000013988 0.000014315 0.000013009 -0.000017788 -0.000013733 0.000014534 0.000001674 -0.000036103 0.000008147 -0.000038971 -0.000008017 -0.000010063 0.000012506 -0.000007194 -0.000013643 -0.000010793 0.000002763 0.000013709 0.000040286 0.000010985 0.000002743 -0.000014070 0.000006482 0.000009390 0.000000403 -0.000022621 -0.000023642 0.000004910 0.000006208 0.000007721 -0.000000070 -0.000001831 -0.000004331 0.000014786 -0.000003896 -0.000006487 0.000001045 0.000016794 0.000001648 -0.000004486 -0.000001731 -0.000004151 -0.000005626 0.000004827 0.000003034 -0.000006090 -0.000005550 -0.000001208 0.000005096 0.000003216 0.000000352 -0.000007648 -0.000002753 -0.000010605 -0.000003896 0.000000884 0.000021513 0.000011526 256.0169031999999 AuxInfo=1/0/N:11,12,14,15,7,8,16,10,13,9,1,2,3,6,5,4/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,15.1/rA:26ClClFOO1NCC3CC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;;;s7;s4s6;s5s6s7;s8;s8;s1s2s9;s11;s12;s3s14s15;s7;s7;s9;s6;s13;s11;s12;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000014594 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H10Cl2FNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.0169031999999 0 1 AuxInfo=1/0/N:11,12,14,15,7,8,16,10,13,9,1,2,3,6,5,4/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,15.1/rA:26ClClFOO1NCC3CC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;;;s7;s4s6;s5s6s7;s8;s8;s1s2s9;s11;s12;s3s14s15;s7;s7;s9;s6;s13;s11;s12;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18667.inp" -scrdir="/scratch/" chk=000014594-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 000014594 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 35 19 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000231 0.000060 0.111556 0.033694 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.504002e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1267.5210317910 196 448 196 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 256.0169031999999 AuxInfo=1/0/N:11,12,14,15,7,8,16,10,13,9,1,2,3,6,5,4/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,15.1/rA:26ClClFOO1NCC3CC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;;;s7;s4s6;s5s6s7;s8;s8;s1s2s9;s11;s12;s3s14s15;s7;s7;s9;s6;s13;s11;s12;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.069034 0.000000 8.028117 9.213014 0.000000 3.118435 3.115576 9.250742 0.000000 5.305858 5.216389 6.879486 3.828626 0.000000 3.161329 4.112281 6.949355 2.422221 2.330321 0.000000 5.268406 6.463262 5.743935 4.720891 2.460161 2.474040 0.000000 5.578347 6.847558 4.214415 5.721816 3.261002 3.306213 1.529549 0.000000 2.819931 2.800947 7.923239 1.451789 2.852276 1.462312 3.857927 4.608469 0.000000 4.500682 5.125673 6.452740 3.477306 1.266870 1.393519 1.535115 2.528454 2.499725 0.000000 5.552003 7.330986 3.702307 6.351661 4.539015 3.982941 2.562319 1.417057 5.298411 3.613302 0.000000 6.383031 7.136763 3.703028 6.412309 3.336920 4.087209 2.557203 1.419997 5.150446 3.116651 2.445133 0.000000 1.877118 1.852957 7.746013 2.416535 4.012108 2.454699 4.768877 5.125726 1.535523 3.591087 5.533863 5.601578 0.000000 6.329580 8.038316 2.419856 7.494883 5.574020 5.147899 3.867099 2.464214 6.334466 4.796261 1.413742 2.835603 6.328046 0.000000 7.072765 7.856400 2.421275 7.543089 4.634603 5.225803 3.860023 2.461800 6.206224 4.426709 2.831050 1.411128 6.384158 2.467258 0.000000 7.023056 8.257935 1.409735 7.995764 5.576568 5.641996 4.334204 2.804683 6.701855 5.088307 2.416059 2.418419 6.689210 1.404196 1.406223 0.000000 5.040838 6.681885 6.215027 4.674075 3.308641 2.604442 1.105023 2.173364 4.050050 2.187425 2.642925 3.464706 4.920270 4.054246 4.633742 4.830141 0.000000 6.276559 7.250723 6.215289 5.326192 2.602657 3.305975 1.104070 2.175058 4.576298 2.128463 3.306702 2.839254 5.656534 4.519567 4.183357 4.831283 1.786116 0.000000 3.795286 2.958660 7.976713 2.133451 2.341367 2.064802 4.036031 4.744170 1.109014 2.518277 5.654491 5.001544 2.157936 6.626772 6.070057 6.775525 4.485638 4.583400 0.000000 2.770603 4.505402 6.902646 2.775017 3.244300 1.023611 2.620633 3.360759 2.133314 2.108406 3.685779 4.401514 2.736956 4.884290 5.445832 5.614399 2.348852 3.574190 2.982023 0.000000 2.414916 2.412599 6.835577 3.382383 3.936215 2.694071 4.622587 4.661664 2.186187 3.561886 5.035050 4.958104 1.096975 5.643638 5.570749 5.864532 4.923799 5.545095 2.503425 3.011364 0.000000 5.270620 7.421809 4.584965 6.192331 4.963345 3.975508 2.770183 2.181483 5.331614 3.858115 1.096330 3.441319 5.576652 2.169442 3.927356 3.409333 2.389108 3.567035 5.872743 3.424272 5.247873 0.000000 6.721216 7.056564 4.591252 6.283142 2.773079 4.140740 2.750981 2.177866 5.046854 2.971851 3.436577 1.095538 5.675386 3.931099 2.174446 3.415495 3.816315 2.753296 4.681742 4.675897 5.096088 4.345531 0.000000 6.657481 8.624044 2.644922 8.157887 6.570779 5.895774 4.757100 3.463748 7.061631 5.707217 2.196487 3.929049 6.918013 1.093676 3.449447 2.170354 4.756162 5.442747 7.461064 5.485225 6.250594 2.522894 5.024555 0.000000 7.863710 8.324739 2.644778 8.236915 5.131784 6.016282 4.748539 3.461797 6.859696 5.157235 3.924637 2.192888 7.008710 3.448577 1.093825 2.171263 5.611317 4.949592 6.577151 6.348075 6.134974 5.020888 2.530107 4.336554 0.000000 4.083449 3.849271 9.653284 0.989965 3.637075 2.755216 4.732736 5.903128 2.007386 3.480722 6.683800 6.548357 3.264697 7.896944 7.777896 8.348934 4.737460 5.144283 2.306685 3.246127 4.134471 6.554464 6.287999 8.628989 8.438306 0.000000 C10H10Cl2FNO2 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 0 256.0169031999999 AuxInfo=1/0/N:11,12,14,15,7,8,16,10,13,9,1,2,3,6,5,4/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,15.1/rA:26ClClFOO1NCC3CC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;;;s7;s4s6;s5s6s7;s8;s8;s1s2s9;s11;s12;s3s14s15;s7;s7;s9;s6;s13;s11;s12;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6504873 0.1813399 0.1665919 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38590 LenC2= 6635 LenP2D= 21249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.36D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1610.97035372710 -1610.30961162594 0.660742101155 -1610.95928681742 -0.649675191473 -1611.19170215981 -0.232415342390 -1611.20939456852 -0.017692408710 -1611.22643128279 -0.017036714275 -1611.22745896683 -0.001027684042 -1611.22761286177 -0.000153894935 -1611.22764226283 -0.000029401059 -1611.22764487963 -0.000002616803 -1611.22769295514 -0.000048075512 -1611.22769193703 0.000001018115 -1611.22769326282 -0.000001325790 -1611.22769341096 -0.000000148146 -1611.22769347104 -0.000000060075 -1611.22769347338 -0.000000002344 -1611.22769347347 -0.000000000089 -1611.22769347350 -0.000000000027 -1611.22769347 18 1.605421751319e+03 -6.339279700550e+03 1.855109223966e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 402653184 MDV= 216146192 LenX= 216146192 LenY= 216107335 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= 19306 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200984. 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= 19306 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= 1.07D-14 1.23D-09 XBig12= 2.12D+02 4.77D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.07D-14 1.23D-09 XBig12= 5.10D+01 1.31D+00. 78 vectors produced by pass 2 Test12= 1.07D-14 1.23D-09 XBig12= 3.12D-01 5.29D-02. 78 vectors produced by pass 3 Test12= 1.07D-14 1.23D-09 XBig12= 2.74D-04 1.46D-03. 66 vectors produced by pass 4 Test12= 1.07D-14 1.23D-09 XBig12= 5.54D-08 2.63D-05. 7 vectors produced by pass 5 Test12= 1.07D-14 1.23D-09 XBig12= 4.08D-12 2.89D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.23D-09 XBig12= 1.51D-15 7.49D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 388 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.614 -16.148 124.042 -2.779 -13.618 130.531 231.150 -41.305 228.519 -14.970 -51.252 275.893 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1270S 2017-04-20T04:42:32.000+02:00 -100.71749 -100.71541 -24.27979 -18.79155 -18.76200 -14.05580 -10.03221 -10.03165 -10.02856 -10.00039 -9.94185 -9.93630 -9.93292 -9.93077 -9.92957 -9.92743 -9.19614 -9.19411 -7.02224 -7.02051 -7.00860 -7.00741 -7.00628 -7.00531 -1.10794 -0.98447 -0.96617 -0.87032 -0.82488 -0.80604 -0.75737 -0.73821 -0.70301 -0.69258 -0.65357 -0.58332 -0.58103 -0.56880 -0.55294 -0.52602 -0.49320 -0.46853 -0.46541 -0.44984 -0.44181 -0.42995 -0.41559 -0.41202 -0.40223 -0.39933 -0.39561 -0.38548 -0.37508 -0.36622 -0.34417 -0.33663 -0.32547 -0.31913 -0.31265 -0.29558 -0.28747 -0.27595 -0.27300 -0.26725 -0.25177 -0.24698 -0.23870 -0.22306 -0.07430 -0.06326 -0.05990 -0.04358 -0.03190 0.02457 0.03585 0.04749 0.07450 0.08912 0.09347 0.10254 0.10703 0.11782 0.13257 0.13625 0.13874 0.14282 0.14832 0.15045 0.15822 0.18306 0.18739 0.20105 0.21657 0.23942 0.26604 0.26864 0.27668 0.28545 0.29073 0.29838 0.30880 0.31928 0.32146 0.32976 0.33346 0.33871 0.34676 0.35220 0.35789 0.37340 0.37619 0.38174 0.39067 0.39252 0.41366 0.41769 0.43260 0.45643 0.47281 0.47805 0.48039 0.49501 0.52164 0.54640 0.56451 0.57653 0.60083 0.60322 0.61940 0.62550 0.63445 0.64684 0.67223 0.69128 0.69470 0.70683 0.73490 0.74180 0.75082 0.76934 0.78400 0.79610 0.82762 0.83315 0.85195 0.88528 0.88702 0.89231 0.89842 0.90134 0.93567 0.95304 0.95938 0.96722 0.98177 0.99923 1.02654 1.06581 1.07729 1.08614 1.09998 1.13407 1.16704 1.20050 1.22298 1.30030 1.33817 1.39872 1.45764 1.63478 1.65216 1.92131 5.86482 5.87783 5.88143 5.89282 5.90394 5.90939 8.61869 8.69638 22.24615 22.41136 22.43415 22.49676 22.54576 22.55003 22.59681 22.63827 22.66201 22.75102 31.45583 41.46993 41.52340 52.98352 217.49560 217.57413 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 Cl F O O N C C C C C C C C C C H H H H H H H H H H 0.018081 0.052182 -0.204232 -0.385126 -0.263173 -0.344980 -0.684674 0.481493 -0.047574 0.258990 -0.391791 -0.337058 -0.571544 -0.357948 -0.357285 0.314814 0.220885 0.262236 0.281776 0.328441 0.338747 0.235301 0.270814 0.258544 0.258861 0.364218 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 Cl F O O N C C C C C C C C C C 0.018081 0.052182 -0.204232 -0.020908 -0.263173 -0.016539 -0.201552 0.481493 0.234202 0.258990 -0.156490 -0.066244 -0.232797 -0.099404 -0.098424 0.314814 0.00000 4.22480561e-01 7.47464450e-01 8.28195487e-01 1.54613863e+02 -1.61476320e+01 1.24041945e+02 -2.77891579e+00 -1.36182349e+01 1.30530781e+02 -4.6713 -0.0025 -0.0024 -0.0007 1.9179 6.9978 11.1588 21.0206 31.1638 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1316 20.9327 31.0196 47.4338 60.1830 84.4943 147.9151 157.0863 199.4606 213.2241 236.0659 268.8392 274.5968 300.2119 344.7150 390.8532 404.5168 412.2484 447.6257 492.7114 517.2954 544.6725 593.5015 629.6197 647.7021 678.1558 693.5981 710.5205 727.7805 777.9412 816.8715 824.3698 850.3458 904.9941 927.2918 947.7408 965.3368 971.1686 1006.4695 1023.4076 1078.7875 1105.0695 1137.1406 1156.3448 1183.9681 1197.5400 1206.6471 1206.8358 1245.2304 1266.4843 1280.3327 1300.4339 1323.6474 1384.0194 1391.2740 1408.2081 1453.2246 1468.9480 1495.2502 1601.2234 1609.2961 1618.8491 3010.9140 3011.6796 3075.3049 3132.2750 3136.8779 3146.1226 3175.0283 3177.6098 3529.9584 3581.2924 10.3586 6.0349 6.1065 7.9255 8.9761 10.0537 7.9952 7.8354 13.1662 8.8209 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