Gaussian 09 GINC-KIMIK2074 CBGUSER 000264913 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 191.55079999999992 0 1 AuxInfo=1/0/N:13,12,10,9,8,11,7,6,1,5,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:20ClO1O1NN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s4;s1s6;s6;s7;s8;s2s4;s9s10;s11;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11307.inp" -scrdir="/scratch/" chk=000264913.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264913 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 6 6 7 8 8 9 9 10 10 11 12 13 13 13 7 11 5 5 6 11 7 8 9 10 14 12 15 12 16 13 17 18 19 20 1.7176 1.2021 1.1841 1.3681 1.459 1.4702 1.405 1.4029 1.3967 1.3974 1.0911 1.3981 1.0912 1.3995 1.0906 1.4941 1.0906 1.1034 1.0997 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 3 4 4 7 1 1 6 6 6 10 7 7 12 8 8 12 2 2 4 9 9 10 11 11 11 18 18 19 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 6 11 11 4 7 8 8 6 9 9 10 14 14 12 15 15 12 16 16 4 13 13 10 17 17 18 19 20 19 20 20 122.7045 117.6882 119.6005 119.0412 120.6934 119.7355 119.5519 119.8806 119.2381 120.8806 119.6006 119.9926 120.4033 119.1774 120.1986 120.6226 120.443 119.6598 119.8961 119.71 125.2726 115.0161 120.3458 119.6827 119.9708 110.174 113.1696 111.8066 107.334 106.8639 107.1845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 5 5 11 11 5 5 6 6 4 4 8 8 4 4 7 7 1 1 6 6 6 6 14 14 7 7 15 15 8 8 16 16 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 5 5 6 6 6 6 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 3 3 7 8 7 8 2 13 2 13 1 9 1 9 10 14 10 14 12 15 12 15 12 16 12 16 10 17 10 17 9 17 9 17 18 19 20 18 19 20 -0.4039 -179.4466 -96.6065 81.7893 82.4185 -99.1856 -2.0695 178.3196 178.857 -0.7539 -1.601 178.6967 -179.9997 0.298 -178.7406 0.5796 -0.3263 178.9938 -179.819 0.6027 -0.1148 -179.6931 0.1775 179.7839 -179.1399 0.4666 -0.0381 -179.7312 179.5384 -0.1547 0.0061 179.6983 -179.5993 0.0928 -5.8327 -125.9986 112.8451 173.7534 53.5874 -67.5688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 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 20 20 20 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= 4656 NPrTT= 23729 LenC2= 4360 LenP2D= 15095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.83D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00776 0.00843 0.00975 0.01150 0.01690 0.01841 0.02072 0.02091 0.02102 0.02111 0.02114 0.02122 0.02172 0.02544 0.03890 0.07343 0.07634 0.10145 0.15749 0.15994 0.16000 0.16003 0.16004 0.16207 0.16427 0.20604 0.22025 0.22982 0.24895 0.24991 0.25005 0.25304 0.25997 0.27811 0.29967 0.33264 0.33358 0.33538 0.33901 0.34639 0.34680 0.34742 0.34795 0.35419 0.36537 0.38044 0.41719 0.42575 0.45352 0.45864 0.45882 0.48147 0.79577 1.01653 RFO step: Lambda=-2.42244958D-06. 1 2 3 0.00102926 0.00000155 0.00000000 0.00000168 0.00000135 0.00000135 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.43741 2.35889 2.37676 2.78012 2.71900 2.74311 2.67567 2.67758 2.65855 2.66476 2.06946 2.67171 2.06665 2.67222 2.06825 2.87187 2.06879 2.07837 2.08605 2.08801 2.10773 2.00243 2.17300 1.98023 2.12677 2.08394 2.07054 2.08736 2.07490 2.12089 2.10317 2.07021 2.10980 2.07873 2.09348 2.11096 2.09315 2.09213 2.09788 2.12016 2.16410 1.99892 2.09959 2.08367 2.09991 1.88582 1.95137 1.92985 1.91406 1.90290 1.87951 -0.00490 -3.13953 -1.67006 1.40362 1.46385 -1.74565 -0.00849 3.13423 3.14037 -0.00010 -0.04758 3.10160 -3.12177 0.02741 -3.09955 0.03943 -0.02367 3.11531 3.13383 -0.00017 -0.01530 3.13389 0.00826 -3.14025 -3.13066 0.00402 -0.00082 -3.13574 3.13310 -0.00182 0.00423 3.13910 -3.13042 0.00444 -0.09304 -2.20093 1.98821 3.04739 0.93951 -1.15454 -0.00005 0.00035 0.00041 0.00036 0.00011 0.00044 0.00020 -0.00002 0.00018 0.00008 -0.00001 -0.00005 0.00004 0.00006 -0.00001 0.00017 0.00001 -0.00006 -0.00004 0.00000 0.00009 -0.00013 0.00004 0.00067 -0.00016 0.00000 0.00015 0.00014 0.00011 -0.00025 0.00000 -0.00003 0.00003 0.00011 -0.00006 -0.00005 -0.00007 0.00004 0.00003 -0.00004 0.00005 0.00000 0.00006 -0.00006 0.00000 0.00003 -0.00003 -0.00010 0.00004 0.00003 0.00003 0.00006 0.00005 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00005 -0.00003 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00004 -0.00003 -0.00008 -0.00003 -0.00019 0.00002 -0.00028 -0.00032 0.00028 0.00033 -0.00003 -0.00004 0.00023 0.00018 0.00005 0.00016 0.00007 0.00016 0.00008 -0.00023 0.00006 0.00009 0.00014 0.00008 0.00032 0.00000 -0.00032 0.00109 -0.00024 -0.00007 0.00026 0.00017 0.00021 -0.00038 0.00004 -0.00001 -0.00003 0.00026 -0.00022 -0.00005 -0.00012 0.00005 0.00008 0.00027 0.00027 -0.00055 -0.00009 0.00007 0.00001 -0.00040 0.00005 0.00016 0.00009 0.00011 0.00000 0.00226 0.00139 0.00109 0.00020 0.00203 0.00115 0.00100 0.00128 0.00011 0.00040 -0.00024 0.00058 0.00066 0.00147 -0.00010 0.00026 -0.00099 -0.00062 -0.00009 -0.00002 -0.00090 -0.00083 -0.00006 0.00044 -0.00043 0.00007 -0.00017 0.00017 -0.00024 0.00009 0.00064 0.00031 0.00014 -0.00020 -0.00008 0.00004 -0.00010 -0.00037 -0.00025 -0.00039 -0.00006 0.00042 0.00008 0.00173 0.00006 0.00086 0.00056 0.00004 0.00027 0.00007 -0.00005 -0.00022 0.00007 0.00007 -0.00008 0.00075 -0.00003 -0.00021 -0.00024 -0.00006 0.00007 -0.00065 0.00057 0.00081 -0.00043 0.00003 0.00047 0.00042 0.00033 -0.00075 -0.00003 -0.00015 0.00017 0.00033 -0.00015 -0.00018 -0.00025 0.00014 0.00010 -0.00031 -0.00010 0.00041 0.00027 -0.00035 0.00009 0.00070 -0.00027 -0.00063 0.00035 -0.00002 -0.00012 -0.00023 0.00116 -0.00195 -0.00075 -0.00348 -0.00228 -0.00102 0.00052 0.00043 0.00197 -0.00008 -0.00100 -0.00125 -0.00217 0.00032 -0.00003 0.00145 0.00109 0.00038 0.00013 0.00130 0.00105 0.00009 -0.00089 0.00046 -0.00052 0.00031 -0.00026 0.00057 0.00000 -0.00099 -0.00042 -0.00001 0.00056 0.00048 -0.00025 0.00051 -0.00110 -0.00184 -0.00107 -0.00025 0.00043 -0.00020 0.00141 0.00034 0.00119 0.00054 -0.00001 0.00050 0.00025 -0.00001 -0.00006 0.00014 0.00022 0.00000 0.00053 0.00003 -0.00012 -0.00010 0.00002 0.00039 -0.00065 0.00026 0.00189 -0.00067 -0.00005 0.00073 0.00059 0.00054 -0.00113 0.00001 -0.00015 0.00014 0.00059 -0.00036 -0.00023 -0.00037 0.00019 0.00018 -0.00004 0.00018 -0.00014 0.00018 -0.00028 0.00010 0.00030 -0.00022 -0.00047 0.00044 0.00009 -0.00013 0.00202 0.00256 -0.00086 -0.00055 -0.00145 -0.00114 -0.00002 0.00181 0.00054 0.00236 -0.00031 -0.00042 -0.00059 -0.00070 0.00022 0.00022 0.00047 0.00047 0.00029 0.00011 0.00040 0.00022 0.00003 -0.00045 0.00003 -0.00045 0.00014 -0.00009 0.00032 0.00009 -0.00035 -0.00012 0.00013 0.00036 0.00040 -0.00021 0.00042 -0.00148 -0.00209 -0.00146 3.43716 2.35932 2.37656 2.78154 2.71934 2.74430 2.67621 2.67757 2.65905 2.66501 2.06945 2.67164 2.06679 2.67244 2.06825 2.87239 2.06882 2.07825 2.08595 2.08803 2.10813 2.00177 2.17326 1.98213 2.12610 2.08389 2.07126 2.08795 2.07544 2.11977 2.10318 2.07006 2.10994 2.07932 2.09311 2.11073 2.09278 2.09232 2.09806 2.12012 2.16428 1.99878 2.09977 2.08339 2.10001 1.88612 1.95115 1.92938 1.91450 1.90299 1.87939 -0.00287 -3.13697 -1.67092 1.40308 1.46241 -1.74678 -0.00850 3.13604 3.14091 0.00226 -0.04789 3.10118 -3.12236 0.02671 -3.09933 0.03965 -0.02320 3.11578 3.13412 -0.00006 -0.01490 3.13411 0.00829 -3.14069 -3.13063 0.00357 -0.00067 -3.13583 3.13343 -0.00173 0.00389 3.13898 -3.13029 0.00480 -0.09264 -2.20114 1.98862 3.04592 0.93742 -1.15600 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000668 0.000126 0.004467 0.001030 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.389305e-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 1 2 3 4 4 4 6 6 7 8 8 9 9 10 10 11 12 13 13 13 7 11 5 5 6 11 7 8 9 10 14 12 15 12 16 13 17 18 19 20 1.819 1.2483 1.2577 1.4712 1.4388 1.4516 1.4159 1.4169 1.4068 1.4101 1.0951 1.4138 1.0936 1.4141 1.0945 1.5197 1.0948 1.0998 1.1039 1.1049 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 5 6 3 4 4 7 1 1 6 6 6 10 7 7 12 8 8 12 2 2 4 9 9 10 11 11 11 18 18 19 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 6 11 11 4 7 8 8 6 9 9 10 14 14 12 15 15 12 16 16 4 13 13 10 17 17 18 19 20 19 20 20 120.7642 114.7306 124.5039 113.4589 121.8548 119.4007 118.6331 119.5971 118.8832 121.5182 120.5028 118.6145 120.8825 119.1022 119.9474 120.949 119.9289 119.8703 120.1996 121.4764 123.994 114.5295 120.2977 119.3853 120.3159 108.0496 111.8053 110.5722 109.6677 109.0283 107.6881 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0|-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 = -0.0001|-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 6 11 5 5 11 11 5 5 6 6 4 4 8 8 4 4 7 7 1 1 6 6 6 6 14 14 7 7 15 15 8 8 16 16 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 5 5 6 6 6 6 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 3 3 7 8 7 8 2 13 2 13 1 9 1 9 10 14 10 14 12 15 12 15 12 16 12 16 10 17 10 17 9 17 9 17 18 19 20 18 19 -0.2807 -179.8816 -95.6874 80.4217 83.8727 -100.0181 -0.4862 179.5781 179.93 -0.0058 -2.7261 177.7087 -178.8641 1.5707 -177.5911 2.259 -1.3562 178.4939 179.5552 -0.0097 -0.8766 179.5586 0.4732 -179.9229 -179.3734 0.2305 -0.0467 -179.6646 179.5136 -0.1043 0.2426 179.857 -179.36 0.2543 -5.3311 -126.1041 113.9158 174.6028 53.8298 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.55079999999992 AuxInfo=1/0/N:13,12,10,9,8,11,7,6,1,5,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:20ClO1O1NN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s4;s1s6;s6;s7;s8;s2s4;s9s10;s11;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.321956 0.000000 3.999728 3.890591 0.000000 3.014848 2.314777 2.201486 0.000000 3.707137 2.707117 1.184096 1.368094 0.000000 2.707160 3.621231 2.738012 1.459034 2.481425 0.000000 1.717597 4.425756 3.528078 2.489097 3.406551 1.405009 0.000000 4.007510 4.499228 3.311017 2.475337 3.283919 1.402876 2.426191 0.000000 2.691551 5.751548 4.568378 3.773020 4.652743 2.437055 1.396707 2.813876 0.000000 4.503693 5.802028 4.394825 3.754143 4.555886 2.420211 2.786104 1.397394 2.427008 0.000000 3.488411 1.202101 3.515339 1.470163 2.429449 2.531644 3.333186 3.451880 4.609321 4.687968 0.000000 3.988227 6.329145 4.924323 4.258305 5.115395 2.799474 2.410295 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5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74382 1.22403 0.97459 1.00949 1.08994 0.92503 1.79920 1.80210 1.78751 0.22694 0.22732 0.22792 0.88566 0.91556 0.73693 0.83946 0.94546 0.60122 1.13248 0.85917 0.98130 0.82424 1.08918 1.33590 0.97613 0.18859 0.41054 0.33564 1.13257 0.85896 0.98684 0.88925 1.27804 1.10941 0.97442 0.34546 0.26122 0.33177 1.15940 0.83063 0.83956 0.76285 0.94747 0.94435 1.14361 0.12289 0.08101 0.44205 1.16028 0.82963 0.95686 0.81275 1.15093 0.84373 0.76791 0.16351 0.03493 0.19704 1.17430 0.81399 0.75461 0.32017 0.81246 0.85251 0.93143 -0.12378 0.17378 -0.23829 1.17435 0.81383 0.74928 0.66762 0.93287 0.84415 0.82845 0.08589 0.26091 -0.02267 1.17438 0.81402 0.75744 0.52398 0.93038 0.76447 0.92799 0.05625 0.22989 0.13664 1.17436 0.81405 0.75434 0.51342 0.90263 0.77868 0.94838 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AuxInfo=1/0/N:13,12,10,9,8,11,7,6,1,5,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:20ClO1O1NN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s4;s1s6;s6;s7;s8;s2s4;s9s10;s11;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.444771 0.000000 4.060423 3.983743 0.000000 3.095335 2.357444 2.284613 0.000000 3.823650 2.732401 1.257728 1.471178 0.000000 2.803145 3.685253 2.709106 1.438832 2.529840 0.000000 1.818996 4.532227 3.475379 2.495077 3.461396 1.415903 0.000000 4.115973 4.577196 3.228042 2.465672 3.307107 1.416914 2.436222 0.000000 2.785699 5.880142 4.473591 3.785932 4.699218 2.463057 1.406842 2.830886 0.000000 4.630398 5.914056 4.276529 3.761750 4.581455 2.454472 2.811455 1.410129 2.452683 0.000000 3.600335 1.248270 3.572662 1.451593 2.461364 2.558043 3.408893 3.494362 4.707090 4.767669 0.000000 4.103292 6.461982 4.803696 4.272788 5.152295 2.834868 2.431631 2.444958 1.413805 1.414076 5.260693 0.000000 3.750659 2.447251 4.783944 2.499682 3.830281 2.904249 3.465267 3.684266 4.524573 4.694046 1.519728 5.044760 0.000000 4.969108 4.455313 3.297396 2.664145 3.284340 2.166369 3.423595 1.095111 3.925844 2.184718 3.545838 3.443679 3.894399 0.000000 2.903969 6.635526 5.284354 4.663572 5.530519 3.448837 2.170559 3.924443 1.093624 3.448860 5.497127 2.187504 5.233128 5.019323 0.000000 5.724805 6.699178 4.992721 4.637155 5.360584 3.443973 3.905893 2.173391 3.444577 1.094473 5.598617 2.180476 5.500427 2.517336 4.355630 0.000000 4.957362 7.545578 5.784913 5.367477 6.215650 3.929612 3.422053 3.438975 2.171693 2.181954 6.335000 1.094754 6.025863 4.353411 2.513453 2.517210 0.000000 4.614323 2.560264 5.661453 3.413815 4.592616 3.988060 4.535728 4.707239 5.579737 5.720780 2.134230 6.097171 1.099825 4.789971 6.232383 6.464612 7.048251 0.000000 4.250547 3.205670 4.947429 2.758606 4.153195 2.774214 3.485293 3.134683 4.307969 4.025461 2.185051 4.531740 1.103888 3.278819 5.119591 4.701682 5.458420 1.801504 0.000000 3.003203 3.130488 5.018422 2.830652 4.189825 2.931227 3.006321 3.912209 3.993481 4.715925 2.170373 4.746659 1.104925 4.395101 4.521622 5.630233 5.673933 1.795239 1.783428 0.000000 0.9237676 0.5783857 0.5153833 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 23729 LenC2= 4343 LenP2D= 14972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 7.47D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1027.83970147391 -1027.51996622962 0.319735244286 -1028.01831401403 -0.498347784405 -1028.11945527758 -0.101141263550 -1028.13493941848 -0.015484140901 -1028.16112701904 -0.026187600565 -1028.16317905937 -0.002052040324 -1028.16330410509 -0.000125045721 -1028.16332720393 -0.000023098840 -1028.16332816990 -0.000000965975 -1028.16343272744 -0.000104557539 -1028.16343271253 0.000000014914 -1028.16343262817 0.000000084357 -1028.16343292911 -0.000000300942 -1028.16343295454 -0.000000025426 -1028.16343295602 -0.000000001484 -1028.16343295606 -0.000000000039 -1028.16343295608 -0.000000000014 -1028.16343295610 -0.000000000025 -1028.16343296 19 1.025220682433e+03 -4.180485541783e+03 1.246747067448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.11038245e+00 1.49433168e+00 5.21296815e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.022168070 0.002069237 -0.042498282 0.069166076 -0.006114360 -0.001350952 -0.083015923 -0.093692698 0.001618101 -0.041491101 0.043884365 0.001987509 0.111554244 0.058135804 -0.002720147 0.010697275 -0.003168831 0.001961297 -0.013970300 -0.003299172 0.025917244 0.003747986 -0.002878815 0.004339879 -0.005950352 0.001612951 -0.005461903 -0.005726135 -0.000823360 0.011777858 -0.047684568 -0.008194983 0.001768043 -0.010446879 0.001430180 0.000478224 -0.005889241 0.018919327 0.000284159 0.002521315 -0.000302778 0.001370431 -0.000320473 0.000564353 -0.002059069 -0.001426807 -0.000185212 0.002499056 -0.002848097 0.000467384 -0.000228127 0.002453800 -0.004420691 -0.000299786 -0.002400621 -0.002172805 0.001642703 -0.001138270 -0.001829895 -0.001026239 0.111554244 0.027835851 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1028.18607801963 -1028.18615141023 -0.000073390592 -1028.18607544106 0.000075969171 -1028.18616284609 -0.000087405035 -1028.18616627100 -0.000003424904 -1028.18616649863 -0.000000227637 -1028.18616653926 -0.000000040626 -1028.18616654254 -0.000000003280 -1028.18616654266 -0.000000000119 -1028.18616654267 -0.000000000017 -1028.18616654267 0.000000000008 -1028.18616654 11 1.024314377427e+03 -4.146535666925e+03 1.230454871449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 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 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 -100.729153 -18.824586 -18.770270 -14.145679 -14.085979 -10.036979 -9.998116 -9.987465 -9.948219 -9.947848 -9.946245 -9.942523 -9.918735 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5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74384 1.22400 0.97489 1.00989 1.09144 0.92879 1.79890 1.80223 1.78611 0.22736 0.22765 0.22855 0.87688 0.91329 0.71224 0.86796 0.96433 0.63621 1.13256 0.85912 0.98305 0.84863 1.05409 1.33194 0.97989 0.21109 0.42526 0.35242 1.13274 0.85885 0.99586 0.92146 1.21211 1.12380 0.95856 0.33104 0.30415 0.34728 1.15945 0.83064 0.83837 0.79643 0.94588 0.93027 1.12868 0.08875 0.11699 0.44379 1.16074 0.82924 0.98789 0.87356 1.07155 0.80448 0.73715 0.14719 0.04675 0.21502 1.17430 0.81404 0.75552 0.32844 0.81175 0.85488 0.92578 -0.12828 0.18111 -0.24469 1.17450 0.81384 0.74645 0.71299 0.91609 0.82919 0.78821 0.06435 0.25521 -0.02588 1.17441 0.81404 0.75856 0.53478 0.92746 0.75724 0.92034 0.05189 0.22959 0.13023 1.17438 0.81408 0.75550 0.52566 0.89833 0.77287 0.94475 0.00147 0.22338 0.10556 1.17441 0.81418 0.75718 0.52549 0.91255 0.75916 0.93612 0.00599 0.23136 0.09667 1.17465 0.81412 0.80225 0.25242 0.84856 0.88599 0.71089 0.04547 0.10542 0.15940 1.17443 0.81416 0.75886 0.53910 0.94681 0.74928 0.90222 0.14056 0.22565 -0.03435 1.17417 0.81428 0.72722 0.72004 0.94644 0.86456 0.93562 0.21431 0.16066 0.20580 0.51117 0.22949 0.51014 0.22658 0.51361 0.24362 0.51366 0.24365 0.50521 0.22918 0.50433 0.24483 0.50202 0.23681 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N N C C C C C C C C H H H H H H H -0.014562 -0.178048 -0.185867 -0.279234 0.126434 0.527137 -0.274949 -0.298541 -0.215986 -0.213095 0.200816 -0.216706 -0.763099 0.259339 0.263279 0.242772 0.242685 0.265605 0.250845 0.261174 0.00000 -2.20509538e+00 1.33074298e+00 6.32369225e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6048 3.3824 1.6073 6.7408 -86.2672 -85.7585 -75.8232 2.1471 -1.1250 -0.3167 -3.6509 -3.1422 6.7931 2.1471 -1.1250 -0.3167 -93.2321 1.8615 54.8228 11.0896 -2.9443 12.6012 -4.1388 -10.3501 11.9370 2.8104 -1768.1673 -687.1410 -784.1502 -54.2821 -14.1926 16.6748 50.8529 -15.7199 34.6733 -408.5682 -384.3579 -248.2978 8.7353 4.7395 -9.2668 0 -1028.1861665 5.654E-9 1.606E-4 -2.7143612,-2.3361513,5.0505125,1.5963012,-0.8363888,-0.2354498 C01 [X(C8H7Cl1N2O2)] -2.2050954 1.330743 0.6323692 @ -0.000032548 -0.000000126 0.000039062 0.000336431 -0.000111244 0.000056083 -0.000089216 -0.000496320 -0.000052795 -0.000216420 0.000071053 -0.000012774 0.000070344 0.000092191 0.000078409 -0.000271086 -0.000023678 0.000387390 0.000319344 0.000064574 -0.000554459 0.000116435 -0.000009405 -0.000001523 -0.000175817 -0.000032244 0.000296040 -0.000098716 0.000022347 0.000133184 0.000030938 0.000225645 -0.000273292 0.000035055 0.000017005 -0.000105401 0.000007440 0.000305929 0.000196790 0.000018316 0.000013415 -0.000024928 -0.000015875 0.000011951 -0.000033045 0.000000636 -0.000006776 -0.000010586 -0.000005672 0.000012652 -0.000028367 -0.000035897 -0.000043694 -0.000022648 -0.000003968 -0.000053903 -0.000050494 0.000010277 -0.000059373 -0.000016646 191.55079999999992 AuxInfo=1/0/N:13,12,10,9,8,11,7,6,1,5,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:20ClO1O1NN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s4;s1s6;s6;s7;s8;s2s4;s9s10;s11;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000264913 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H7ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.55079999999992 0 1 AuxInfo=1/0/N:13,12,10,9,8,11,7,6,1,5,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:20ClO1O1NN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s4;s1s6;s6;s7;s8;s2s4;s9s10;s11;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22711.inp" -scrdir="/scratch/" chk=000264913-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 000264913 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000554 0.000165 0.093240 0.020916 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.206598e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 863.5802708527 152 352 152 51 51 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.55079999999992 AuxInfo=1/0/N:13,12,10,9,8,11,7,6,1,5,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:20ClO1O1NN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s4;s1s6;s6;s7;s8;s2s4;s9s10;s11;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.444771 0.000000 4.060422 3.983743 0.000000 3.095335 2.357445 2.284612 0.000000 3.823650 2.732402 1.257728 1.471178 0.000000 2.803146 3.685254 2.709106 1.438832 2.529841 0.000000 1.818996 4.532227 3.475378 2.495076 3.461396 1.415903 0.000000 4.115973 4.577197 3.228042 2.465672 3.307107 1.416913 2.436221 0.000000 2.785699 5.880142 4.473591 3.785932 4.699217 2.463057 1.406842 2.830886 0.000000 4.630398 5.914057 4.276529 3.761750 4.581455 2.454472 2.811455 1.410129 2.452682 0.000000 3.600335 1.248270 3.572661 1.451593 2.461364 2.558043 3.408893 3.494362 4.707091 4.767669 0.000000 4.103291 6.461983 4.803696 4.272787 5.152294 2.834868 2.431631 2.444958 1.413805 1.414076 5.260693 0.000000 3.750659 2.447251 4.783944 2.499683 3.830282 2.904249 3.465267 3.684266 4.524573 4.694046 1.519728 5.044760 0.000000 4.969108 4.455314 3.297395 2.664144 3.284340 2.166369 3.423595 1.095111 3.925844 2.184718 3.545838 3.443679 3.894400 0.000000 2.903970 6.635527 5.284354 4.663572 5.530518 3.448837 2.170559 3.924443 1.093624 3.448859 5.497128 2.187503 5.233128 5.019322 0.000000 5.724805 6.699179 4.992721 4.637155 5.360584 3.443973 3.905893 2.173391 3.444577 1.094473 5.598617 2.180476 5.500427 2.517336 4.355630 0.000000 4.957362 7.545579 5.784913 5.367477 6.215650 3.929611 3.422053 3.438974 2.171694 2.181953 6.335000 1.094754 6.025863 4.353410 2.513453 2.517209 0.000000 4.614323 2.560264 5.661452 3.413814 4.592616 3.988060 4.535728 4.707239 5.579736 5.720780 2.134230 6.097171 1.099824 4.789971 6.232383 6.464612 7.048251 0.000000 4.250547 3.205671 4.947428 2.758606 4.153195 2.774213 3.485293 3.134683 4.307969 4.025461 2.185052 4.531740 1.103889 3.278819 5.119591 4.701682 5.458420 1.801505 0.000000 3.003203 3.130488 5.018422 2.830652 4.189825 2.931227 3.006321 3.912209 3.993481 4.715925 2.170374 4.746659 1.104925 4.395101 4.521622 5.630233 5.673933 1.795239 1.783428 0.000000 C8H7ClN2O2 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 0 191.55079999999992 AuxInfo=1/0/N:13,12,10,9,8,11,7,6,1,5,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:20ClO1O1NN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s4;s1s6;s6;s7;s8;s2s4;s9s10;s11;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.9237677 0.5783857 0.5153833 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= 4656 NPrTT= 23729 LenC2= 4343 LenP2D= 14972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 7.47D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1027.84837723579 -1027.83268113920 0.015696096589 -1027.72868661501 0.103994524196 -1025.80718295613 1.921503658873 -1025.80730872458 -0.000125768445 -1025.89821966042 -0.090910935841 -1026.64332632813 -0.745106667713 -1015.57401758852 11.069308739613 -1025.31167041639 -9.737652827876 -1028.05360467278 -2.741934256382 -1027.75990938104 0.293695291742 -1028.02727438281 -0.267365001775 -1028.15122183844 -0.123947455627 -1028.18217759843 -0.030955759989 -1028.18580791753 -0.003630319109 -1028.18612794922 -0.000320031690 -1028.18616205728 -0.000034108052 -1028.18616989262 -0.000007835345 -1028.18617106527 -0.000001172649 -1028.18617124031 -0.000000175040 -1028.18617127063 -0.000000030322 -1028.18617127698 -0.000000006346 -1028.18617127901 -0.000000002030 -1028.18617127939 -0.000000000382 -1028.18617127945 -0.000000000057 -1028.18617127944 0.000000000003 -1028.18617128 26 1.024314412503e+03 -4.146535648110e+03 1.230454793475e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 939524096 MDV= 871823117 LenX= 871823117 LenY= 871799572 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407865. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.18D-15 1.59D-09 XBig12= 3.01D+02 8.38D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.18D-15 1.59D-09 XBig12= 1.48D+02 3.75D+00. 60 vectors produced by pass 2 Test12= 8.18D-15 1.59D-09 XBig12= 7.85D-01 1.20D-01. 60 vectors produced by pass 3 Test12= 8.18D-15 1.59D-09 XBig12= 5.83D-04 2.54D-03. 52 vectors produced by pass 4 Test12= 8.18D-15 1.59D-09 XBig12= 1.31D-07 3.28D-05. 11 vectors produced by pass 5 Test12= 8.18D-15 1.59D-09 XBig12= 1.35D-11 4.60D-07. 3 vectors produced by pass 6 Test12= 8.18D-15 1.59D-09 XBig12= 1.81D-15 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 306 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.451 -7.641 110.751 -5.330 2.236 89.662 288.503 -20.050 225.928 -7.367 0.267 180.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT835S Mon Mar 5 19:59:37 2018 -100.72915 -18.82459 -18.77027 -14.14568 -14.08598 -10.03698 -9.99812 -9.98746 -9.94822 -9.94785 -9.94625 -9.94253 -9.91873 -9.20801 -7.03389 -7.02014 -7.01947 -1.08552 -0.98388 -0.89536 -0.82990 -0.78805 -0.72146 -0.70660 -0.69814 -0.63269 -0.59784 -0.58375 -0.53348 -0.48480 -0.47037 -0.46474 -0.44960 -0.42892 -0.42503 -0.41306 -0.40671 -0.38758 -0.37682 -0.37433 -0.36686 -0.35337 -0.35126 -0.33966 -0.31516 -0.29317 -0.27285 -0.26247 -0.25040 -0.24029 -0.20908 -0.13812 -0.08514 -0.07468 -0.04874 -0.04071 0.04023 0.07062 0.09007 0.09161 0.10689 0.11559 0.12003 0.12444 0.14273 0.14747 0.15263 0.16334 0.18961 0.19595 0.21096 0.22188 0.23120 0.24530 0.25461 0.26842 0.27007 0.29283 0.31300 0.32149 0.32804 0.33305 0.34471 0.34789 0.35871 0.37317 0.38338 0.38734 0.39679 0.40854 0.42266 0.44069 0.44515 0.47438 0.49474 0.49993 0.50892 0.51514 0.54171 0.56834 0.57758 0.58529 0.60158 0.61632 0.63334 0.64375 0.65726 0.69711 0.71220 0.72661 0.76406 0.77892 0.79021 0.81468 0.83641 0.87506 0.89130 0.89516 0.91922 0.94958 0.96765 0.99383 1.01804 1.08001 1.09186 1.10717 1.14222 1.16417 1.19464 1.26394 1.27751 1.41614 1.47265 1.59134 1.62642 5.86606 5.88784 5.90154 8.80908 22.24113 22.38478 22.49586 22.54028 22.59045 22.62144 22.62461 22.73857 31.28867 31.49211 41.44445 41.50816 217.71476 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 Cl O O N N C C C C C C C C H H H H H H H -0.014590 -0.178035 -0.185870 -0.279291 0.126428 0.527215 -0.274870 -0.298537 -0.216037 -0.213067 0.200816 -0.216738 -0.763063 0.259312 0.263274 0.242755 0.242706 0.265587 0.250836 0.261168 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O N N C C C C C C C C -0.014590 -0.178035 -0.185870 -0.279291 0.126428 0.527215 -0.274870 -0.039225 0.047237 0.029689 0.200816 0.025968 0.014528 0.00000 2.15283102e+00 -1.23291465e-02 -1.54849989e+00 1.44451322e+02 -7.64081062e+00 1.10750547e+02 -5.33021745e+00 2.23588155e+00 8.96622004e+01 -8.8256 -5.9356 -0.0017 0.0020 0.0023 6.2002 19.9099 56.5256 80.9092 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 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