Gaussian 09 GINC-KIMIK2024 CBGUSER 000233247 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.9845999999999 0 1 AuxInfo=1/0/N:11,12,9,10,13,14,15,1,2,8,3,4,6,5,7/E:(1,2)(3,4)(6,7)(8,9)(12,14)(13,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,13.1,15.1/rA:18ClClO1OOO1O1NC3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s8;s1s9;s2s10;s3s11s12;s4s6s9;s5s7s10;s8;s4;s5;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15142.inp" -scrdir="/scratch/" chk=000233247.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233247 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 12 11 12 13 14 17 15 18 14 15 9 10 16 11 14 12 15 13 13 1.6853 1.6853 1.2064 1.3806 0.9982 1.3806 0.9982 1.2001 1.2001 1.396 1.396 1.031 1.3675 1.4974 1.3675 1.4974 1.4852 1.4852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 9 9 10 8 8 11 8 8 12 1 1 9 2 2 10 3 3 11 4 4 6 5 5 7 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 18 10 16 16 11 14 14 12 15 15 9 13 13 10 13 13 11 12 12 6 9 9 7 10 10 112.6315 112.6316 119.7789 120.1104 120.1106 121.3644 117.174 121.4615 121.3645 117.1746 121.461 121.9556 115.7325 122.3119 121.955 115.733 122.3121 123.5659 123.5659 112.8682 120.8234 109.2947 129.882 120.8235 109.2949 129.8816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 18 18 10 10 16 16 9 9 16 16 8 8 14 14 8 8 11 11 8 8 15 15 8 8 12 12 1 1 9 9 2 2 10 10 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 15 15 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 6 9 7 10 11 14 11 14 12 15 12 15 1 13 1 13 4 6 4 6 2 13 2 13 5 7 5 7 3 12 3 12 3 11 3 11 -0.0004 -179.9985 -0.0007 179.9998 -0.0012 -179.9996 -179.9826 0.019 0.0036 -179.9997 179.985 -0.0183 -179.9972 0.0009 0.0011 179.9992 -0.0323 179.9697 179.9693 -0.0286 179.995 -0.0056 -0.0016 179.9979 0.0463 -179.9532 -179.957 0.0435 -0.0064 179.9957 179.9954 -0.0025 0.0064 -179.9957 -179.9931 0.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 108 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 18 18 18 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= 5460 NPrTT= 27817 LenC2= 4792 LenP2D= 15888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.81D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00800 0.00801 0.00963 0.01146 0.01240 0.01602 0.01714 0.01745 0.01758 0.01784 0.01945 0.01948 0.02111 0.02154 0.05985 0.15377 0.16000 0.16000 0.17450 0.23347 0.24880 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25035 0.28606 0.28820 0.32647 0.33591 0.34282 0.36386 0.37715 0.42199 0.42785 0.45231 0.45278 0.48007 0.48503 0.48985 0.48986 0.50844 0.56697 0.90286 1.01655 1.04754 RFO step: Lambda=-1.22234649D-07. 1 2 0.00024863 0.00000007 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.36980 3.36980 2.39582 2.67127 1.87612 2.67126 1.87612 2.35083 2.35083 2.62137 2.62137 1.94367 2.63466 2.82227 2.63466 2.82227 2.80652 2.80652 1.91680 1.91680 2.15455 2.06432 2.06432 2.07919 2.00750 2.19649 2.07920 2.00750 2.19649 2.13742 2.00999 2.13578 2.13742 2.00999 2.13578 2.15065 2.15065 1.98188 2.13652 1.90626 2.24040 2.13652 1.90626 2.24040 -0.00047 3.14098 -0.00041 3.14095 0.00021 -3.14116 -3.14131 0.00051 0.00023 -3.14111 -3.14143 0.00041 3.14122 -0.00048 -0.00063 3.14086 -0.00148 3.13996 3.14036 -0.00138 3.14124 -0.00041 -0.00063 3.14090 -0.00128 3.14007 3.14059 -0.00126 -0.00005 -3.14139 -3.14154 0.00030 0.00034 -3.14150 -3.14119 0.00015 0.00002 0.00002 -0.00015 0.00005 -0.00002 0.00005 -0.00002 -0.00015 -0.00015 -0.00002 -0.00002 -0.00001 -0.00001 0.00006 -0.00001 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00002 0.00002 -0.00004 0.00003 -0.00003 0.00000 0.00002 -0.00003 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 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00004 0.00004 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00011 0.00005 0.00006 -0.00011 0.00005 0.00006 0.00003 0.00003 -0.00005 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00003 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00002 -0.00005 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00001 -0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00018 0.00009 -0.00003 0.00010 -0.00003 -0.00015 -0.00015 -0.00007 -0.00007 -0.00001 -0.00002 0.00018 -0.00002 0.00019 0.00001 0.00001 0.00003 0.00003 -0.00004 0.00002 0.00002 0.00002 -0.00009 0.00007 0.00002 -0.00009 0.00007 -0.00005 -0.00001 0.00006 -0.00005 -0.00001 0.00006 0.00006 0.00006 -0.00012 0.00011 -0.00013 0.00002 0.00010 -0.00012 0.00002 0.00014 -0.00019 -0.00017 0.00016 0.00011 0.00017 -0.00002 0.00004 -0.00008 -0.00011 0.00005 0.00002 0.00004 0.00015 -0.00003 0.00008 0.00013 -0.00022 0.00019 -0.00015 -0.00011 -0.00020 -0.00008 -0.00017 -0.00030 0.00006 -0.00033 0.00003 0.00079 -0.00028 0.00068 -0.00038 -0.00075 0.00032 -0.00066 0.00041 0.00004 0.00004 -0.00019 0.00010 -0.00004 0.00010 -0.00004 -0.00018 -0.00018 -0.00004 -0.00004 -0.00002 -0.00002 0.00020 -0.00002 0.00021 -0.00001 -0.00001 0.00002 0.00003 -0.00006 0.00003 0.00003 0.00000 -0.00006 0.00006 0.00000 -0.00006 0.00006 -0.00016 0.00004 0.00012 -0.00016 0.00004 0.00012 0.00009 0.00009 -0.00017 0.00009 -0.00011 0.00003 0.00008 -0.00011 0.00003 0.00010 -0.00015 -0.00020 0.00019 0.00011 0.00017 -0.00002 0.00004 -0.00007 -0.00010 0.00005 0.00003 0.00003 0.00014 -0.00004 0.00007 0.00008 -0.00019 0.00014 -0.00013 -0.00011 -0.00020 -0.00008 -0.00018 -0.00035 0.00007 -0.00038 0.00004 0.00078 -0.00027 0.00068 -0.00037 -0.00073 0.00032 -0.00064 0.00041 3.36983 3.36983 2.39564 2.67137 1.87608 2.67136 1.87608 2.35065 2.35064 2.62134 2.62134 1.94365 2.63464 2.82248 2.63464 2.82248 2.80650 2.80650 1.91682 1.91683 2.15449 2.06435 2.06435 2.07920 2.00744 2.19655 2.07919 2.00744 2.19655 2.13726 2.01004 2.13589 2.13726 2.01004 2.13589 2.15074 2.15074 1.98170 2.13660 1.90615 2.24043 2.13660 1.90615 2.24043 -0.00037 3.14083 -0.00062 3.14113 0.00031 -3.14099 -3.14133 0.00055 0.00016 -3.14121 -3.14138 0.00044 3.14125 -0.00034 -0.00067 3.14093 -0.00140 3.13977 3.14050 -0.00151 3.14113 -0.00061 -0.00071 3.14073 -0.00163 3.14013 3.14020 -0.00122 0.00073 3.14152 -3.14087 -0.00007 -0.00039 -3.14118 3.14135 0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000035 0.000880 0.000249 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.518766e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 12 11 12 13 14 17 15 18 14 15 9 10 16 11 14 12 15 13 13 1.7832 1.7832 1.2678 1.4136 0.9928 1.4136 0.9928 1.244 1.244 1.3872 1.3872 1.0285 1.3942 1.4935 1.3942 1.4935 1.4851 1.4851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 14 15 9 9 10 8 8 11 8 8 12 1 1 9 2 2 10 3 3 11 4 4 6 5 5 7 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 18 10 16 16 11 14 14 12 15 15 9 13 13 10 13 13 11 12 12 6 9 9 7 10 10 109.8245 109.8246 123.4468 118.2767 118.2766 119.1291 115.0213 125.8496 119.1291 115.0213 125.8496 122.465 115.1641 122.3709 122.4649 115.1641 122.3709 123.2234 123.2234 113.5531 122.4135 109.2209 128.3656 122.4137 109.2207 128.3656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 18 18 10 10 16 16 9 9 16 16 8 8 14 14 8 8 11 11 8 8 15 15 8 8 12 12 1 1 9 9 2 2 10 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 14 14 15 15 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 6 9 7 10 11 14 11 14 12 15 12 15 1 13 1 13 4 6 4 6 2 13 2 13 5 7 5 7 3 12 3 12 3 11 3 -0.0271 179.965 -0.0236 179.963 0.0119 -179.975 -179.984 0.0291 0.0134 -179.9723 -179.9908 0.0235 179.9786 -0.0274 -0.036 179.958 -0.0848 179.9067 179.9293 -0.0792 179.98 -0.0234 -0.036 179.9606 -0.0731 179.9125 179.9423 -0.0721 -0.0027 180.0115 -179.9971 0.0171 0.0197 -179.9946 180.0228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.9845999999999 AuxInfo=1/0/N:11,12,9,10,13,14,15,1,2,8,3,4,6,5,7/E:(1,2)(3,4)(6,7)(8,9)(12,14)(13,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,13.1,15.1/rA:18ClClO1OOO1O1NC3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s8;s1s9;s2s10;s3s11s12;s4s6s9;s5s7s10;s8;s4;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.373303 0.000000 2.929185 2.929195 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-0.00185 0.01641 -0.02588 -0.00988 -0.01729 -0.03826 0.04238 -0.05301 0.02900 0.02796 0.03373 -0.01323 -0.00072 0.00154 0.00302 -0.00561 -0.00001 -0.00556 -0.00241 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 O 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 17 H 1S 2S 18 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 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 O 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22401 0.97493 1.00855 1.10352 0.90675 1.78864 1.79890 1.80106 0.22761 0.22655 0.22724 0.75408 0.88711 0.90419 0.58621 0.79047 0.91228 0.74384 1.22401 0.97493 1.00855 1.10352 0.90675 1.78864 1.79890 1.80106 0.22761 0.22655 0.22724 0.75409 0.88711 0.90418 0.58622 0.79047 0.91228 1.13245 0.85919 0.97617 0.83683 1.33552 1.07847 0.99237 0.42086 0.18471 0.34351 1.13226 0.85950 0.94369 0.88166 1.18412 1.01830 1.27321 0.41799 0.23452 0.52422 1.13226 0.85950 0.94369 0.88166 1.18412 1.01831 1.27321 0.41798 0.23452 0.52423 1.13248 0.85916 0.97868 0.83307 1.09324 1.30103 1.01114 0.18821 0.41059 0.34970 1.13248 0.85916 0.97868 0.83307 1.09324 1.30103 1.01114 0.18820 0.41058 0.34972 1.15910 0.83117 0.82348 0.76027 0.95911 1.02421 1.14022 0.07481 0.22310 0.42609 1.17426 0.81395 0.75574 0.32421 0.83476 0.92249 0.85289 -0.01038 -0.10914 0.19889 1.17426 0.81395 0.75574 0.32420 0.83476 0.92249 0.85289 -0.01037 -0.10914 0.19889 1.17429 0.81380 0.74022 0.75332 0.85798 0.92708 0.83949 0.01331 0.02886 0.27015 1.17429 0.81380 0.74022 0.75332 0.85799 0.92708 0.83948 0.01330 0.02886 0.27015 1.17440 0.81389 0.78474 0.14018 0.90660 0.88717 0.76508 -0.12466 0.08438 0.14960 1.17450 0.81391 0.80282 0.16490 0.91723 0.81816 0.76202 0.13078 0.11262 0.16077 1.17450 0.81391 0.80282 0.16490 0.91725 0.81816 0.76201 0.13078 0.11262 0.16078 0.46489 0.12682 0.46257 0.13347 0.46257 0.13347 -0.0001 7.7606 0.0001 7.7606 -104.5420 -95.3273 -95.8733 -0.0006 -0.5134 -0.0015 -5.9611 3.2535 2.7075 -0.0006 -0.5134 -0.0015 0.0261 190.5891 -0.0169 0.0056 72.2387 -0.0453 0.0018 26.5393 0.0157 2.7208 -3189.5904 -1748.8429 -101.6476 -0.0200 -100.7081 -0.0020 -0.1534 -82.8280 -0.1203 -549.3445 -499.0171 -309.9555 -0.0574 -14.2204 -0.0027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.9845999999999 AuxInfo=1/0/N:11,12,9,10,13,14,15,1,2,8,3,4,6,5,7/E:(1,2)(3,4)(6,7)(8,9)(12,14)(13,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,13.1,15.1/rA:18ClClO1OOO1O1NC3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s8;s1s9;s2s10;s3s11s12;s4s6s9;s5s7s10;s8;s4;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.521993 0.000000 2.989699 2.989700 0.000000 4.633485 6.595116 6.054384 0.000000 6.595110 4.633482 6.054380 3.988840 0.000000 3.025603 7.010348 5.430940 2.330436 5.858190 0.000000 7.010346 3.025601 5.430938 5.858194 2.330436 7.242081 0.000000 4.066781 4.066781 4.132723 2.546748 2.546742 3.622041 3.622040 0.000000 2.791547 4.613515 3.684028 2.370381 3.919762 2.466646 4.876348 1.387171 0.000000 4.613514 2.791547 3.684028 3.919768 2.370377 4.876350 2.466645 1.387171 2.443281 0.000000 1.783219 4.111051 2.424108 3.711901 4.867187 3.086014 5.245793 2.398103 1.394201 2.831039 0.000000 4.111051 1.783219 2.424108 4.867193 3.711897 5.245795 3.086012 2.398103 2.831040 1.394201 2.484768 0.000000 2.763646 2.763646 1.267814 4.875256 4.875251 4.564999 4.564997 2.864909 2.523220 2.523219 1.485145 1.485145 0.000000 3.239443 6.099992 4.993262 1.413573 4.614817 1.244004 6.048586 2.430477 1.493483 3.748508 2.571619 4.316800 3.932425 0.000000 6.099991 3.239442 4.993260 4.614822 1.413572 6.048587 1.244004 2.430476 3.748507 1.493481 4.316798 2.571618 3.932424 4.838092 0.000000 4.872259 4.872258 5.161271 2.070254 2.070247 3.788427 3.788424 1.028548 2.081817 2.081816 3.320889 3.320889 3.893457 2.545743 2.545741 0.000000 5.171389 7.582277 6.904375 0.992801 4.816260 2.419884 6.795683 3.539405 3.243695 4.911851 4.508426 5.844796 5.766909 1.983871 5.556554 3.014905 0.000000 7.582271 5.171389 6.904372 4.816257 0.992801 6.795677 2.419887 3.539399 4.911845 3.243692 5.844790 4.508424 5.766905 5.556547 1.983870 3.014897 5.568209 0.000000 0.6294113 0.3861493 0.2393228 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= 166 166 168 168 168 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 5460 NPrTT= 27817 LenC2= 4767 LenP2D= 15800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.92D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 165 165 165 165 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1618.16960901033 -1617.37395959111 0.795649419219 -1618.05270836967 -0.678748778568 -1618.29612041603 -0.243412046356 -1618.47390060184 -0.177780185804 -1618.51248228211 -0.038581680272 -1618.52194721745 -0.009464935343 -1618.52414735440 -0.002200136950 -1618.52447005917 -0.000322704766 -1618.52448836481 -0.000018305641 -1618.52448888176 -0.000000516950 -1618.52471736235 -0.000228480587 -1618.52471762181 -0.000000259462 -1618.52471727292 0.000000348891 -1618.52471769330 -0.000000420388 -1618.52471772271 -0.000000029406 -1618.52471772367 -0.000000000959 -1618.52471772386 -0.000000000188 -1618.52471772387 -0.000000000011 -1618.52471772389 -0.000000000021 -1618.52471772 20 1.614167203440e+03 -6.262197839875e+03 1.810870203838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383055. IVT= 109402 IEndB= 109402 NGot= 939524096 MDV= 828729814 LenX= 828729814 LenY= 828699789 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.18813156e-05 3.05324725e+00 4.50696303e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 0.043398243 -0.034202881 0.002569654 -0.043396443 -0.034206788 -0.002586802 0.000001913 -0.089009604 -0.000024108 -0.012944675 0.029901095 -0.000772526 0.012945193 0.029900313 0.000751017 0.068477948 -0.027655652 0.004090991 -0.068481997 -0.027655654 -0.004023176 -0.000000006 -0.009552596 -0.000016258 0.001981686 0.025372651 0.000105335 -0.001981521 0.025375383 -0.000079245 -0.038794666 0.005543045 -0.002314268 0.038794139 0.005540923 0.002325533 -0.000001765 0.082105890 0.000016698 -0.056419423 0.018084101 -0.003376844 0.056421384 0.018088369 0.003330239 -0.000000001 -0.005056529 -0.000000080 -0.003235676 -0.006285937 -0.000186235 0.003235667 -0.006286130 0.000190075 0.089009604 0.029023570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1618.55202804179 -1618.55214963923 -0.000121597448 -1618.55211988302 0.000029756209 -1618.55215677427 -0.000036891249 -1618.55251143105 -0.000354656772 -1618.55251148095 -0.000000049909 -1618.55251136672 0.000000114231 -1618.55251170237 -0.000000335647 -1618.55251175998 -0.000000057614 -1618.55251176427 -0.000000004289 -1618.55251176485 -0.000000000576 -1618.55251176492 -0.000000000068 -1618.55251176495 -0.000000000028 -1618.55251176 13 1.613045182915e+03 -6.212888510181e+03 1.786793617406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383055. IVT= 109402 IEndB= 109402 NGot= 939524096 MDV= 828729814 LenX= 828729814 LenY= 828699789 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -100.730996 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0.03573 0.02802 0.03260 -0.01704 -0.00577 0.00126 0.00322 0.00667 -0.00239 -0.00653 -0.00410 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 O 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 17 H 1S 2S 18 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 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 O 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74386 1.22397 0.97532 1.00891 1.10571 0.91138 1.78755 1.79785 1.80137 0.22816 0.22701 0.22750 0.73402 0.86888 0.90456 0.62598 0.80964 0.92974 0.74386 1.22397 0.97532 1.00891 1.10571 0.91138 1.78755 1.79785 1.80137 0.22816 0.22701 0.22750 0.73403 0.86887 0.90455 0.62599 0.80963 0.92973 1.13257 0.85909 0.98105 0.86336 1.33561 1.02901 0.99102 0.43808 0.20829 0.35903 1.13232 0.85945 0.94704 0.89274 1.17718 1.00305 1.27533 0.41910 0.24170 0.52665 1.13232 0.85945 0.94704 0.89274 1.17718 1.00306 1.27533 0.41909 0.24170 0.52665 1.13258 0.85907 0.98410 0.85284 1.06499 1.29383 1.00408 0.19953 0.42519 0.35752 1.13258 0.85907 0.98410 0.85284 1.06499 1.29382 1.00408 0.19953 0.42519 0.35752 1.15909 0.83114 0.82515 0.76099 0.96597 1.03753 1.12817 0.07039 0.24318 0.42256 1.17429 0.81398 0.75869 0.33697 0.83204 0.91875 0.84718 -0.03392 -0.13453 0.20138 1.17429 0.81398 0.75869 0.33697 0.83204 0.91875 0.84718 -0.03392 -0.13453 0.20138 1.17444 0.81383 0.73564 0.80329 0.82392 0.89975 0.82235 0.01646 0.02105 0.26148 1.17444 0.81383 0.73564 0.80329 0.82393 0.89974 0.82235 0.01646 0.02104 0.26147 1.17447 0.81397 0.78197 0.19519 0.88980 0.87367 0.76068 -0.14885 0.06743 0.17188 1.17459 0.81393 0.80161 0.22048 0.89768 0.80728 0.74900 0.11447 0.11632 0.17050 1.17459 0.81393 0.80161 0.22048 0.89768 0.80728 0.74900 0.11447 0.11632 0.17050 0.46469 0.10455 0.46572 0.12636 0.46572 0.12636 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O O O O O N C C C C C C C H H H 0.088626 0.088626 -0.197119 -0.474562 -0.474562 -0.173727 -0.173726 -0.444168 0.285172 0.285172 -0.372203 -0.372203 0.419792 0.134147 0.134148 0.430763 0.407911 0.407911 0.00000 -5.71322913e-05 3.23771500e+00 4.23212283e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 8.2294 0.0011 8.2294 -107.1773 -96.1665 -96.6168 -0.0006 -0.6420 -0.0006 -7.1904 3.8204 3.3701 -0.0006 -0.6420 -0.0006 0.0210 208.7242 -0.0117 0.0051 66.1583 -0.0056 0.0062 29.6546 0.0118 2.1780 -3245.7914 -1891.8911 -102.9703 -0.0243 -103.3966 -0.0071 -0.1102 -83.5270 -0.1053 -586.1198 -504.2520 -336.4516 -0.0159 -14.7701 0.0007 0 -1618.5525118 5.969E-9 6.781E-5 -5.3459236,2.840351,2.5055726,-0.0004702,-0.477296,-0.0004409 C01 [X(C7H3Cl2N1O5)] -0.0000571 3.237715 0.0004232 @ 0.000025678 -0.000001377 -0.000003414 -0.000025539 -0.000001462 0.000002222 -0.000000747 0.000154006 0.000012837 -0.000019774 0.000051548 -0.000004184 0.000019027 0.000052659 0.000008534 -0.000151212 0.000031274 -0.000013146 0.000150135 0.000031384 0.000017485 0.000000237 0.000006079 -0.000001083 -0.000043605 -0.000041774 -0.000004916 0.000043914 -0.000042430 0.000009064 -0.000069783 0.000028255 0.000004816 0.000068600 0.000028159 0.000016333 0.000001817 -0.000194385 -0.000031714 0.000231754 -0.000038164 0.000011847 -0.000230455 -0.000038381 -0.000025585 -0.000000019 -0.000005613 0.000000584 -0.000013784 -0.000009930 -0.000003783 0.000013754 -0.000009848 0.000004104 248.9845999999999 AuxInfo=1/0/N:11,12,9,10,13,14,15,1,2,8,3,4,6,5,7/E:(1,2)(3,4)(6,7)(8,9)(12,14)(13,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,13.1,15.1/rA:18ClClO1OOO1O1NC3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s8;s1s9;s2s10;s3s11s12;s4s6s9;s5s7s10;s8;s4;s5;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000233247 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H3Cl2NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.9845999999999 0 1 AuxInfo=1/0/N:11,12,9,10,13,14,15,1,2,8,3,4,6,5,7/E:(1,2)(3,4)(6,7)(8,9)(12,14)(13,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,13.1,15.1/rA:18ClClO1OOO1O1NC3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s8;s1s9;s2s10;s3s11s12;s4s6s9;s5s7s10;s8;s4;s5;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15587.inp" -scrdir="/scratch/" chk=000233247-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 000233247 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000228 0.000069 0.003397 0.000925 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.091877e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1194.4972249629 172 396 172 63 63 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.9845999999999 AuxInfo=1/0/N:11,12,9,10,13,14,15,1,2,8,3,4,6,5,7/E:(1,2)(3,4)(6,7)(8,9)(12,14)(13,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,13.1,15.1/rA:18ClClO1OOO1O1NC3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s8;s1s9;s2s10;s3s11s12;s4s6s9;s5s7s10;s8;s4;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.521993 0.000000 2.989699 2.989700 0.000000 4.633485 6.595116 6.054385 0.000000 6.595110 4.633482 6.054380 3.988840 0.000000 3.025604 7.010348 5.430940 2.330435 5.858190 0.000000 7.010346 3.025601 5.430938 5.858194 2.330436 7.242080 0.000000 4.066781 4.066781 4.132723 2.546748 2.546743 3.622041 3.622040 0.000000 2.791547 4.613515 3.684029 2.370381 3.919762 2.466647 4.876348 1.387170 0.000000 4.613514 2.791546 3.684028 3.919768 2.370377 4.876349 2.466645 1.387171 2.443281 0.000000 1.783219 4.111051 2.424108 3.711902 4.867187 3.086014 5.245793 2.398103 1.394202 2.831039 0.000000 4.111051 1.783219 2.424108 4.867193 3.711898 5.245795 3.086012 2.398103 2.831039 1.394201 2.484768 0.000000 2.763646 2.763647 1.267815 4.875256 4.875250 4.564999 4.564997 2.864908 2.523219 2.523219 1.485145 1.485145 0.000000 3.239443 6.099992 4.993262 1.413574 4.614818 1.244004 6.048586 2.430478 1.493483 3.748508 2.571619 4.316800 3.932425 0.000000 6.099990 3.239442 4.993260 4.614822 1.413572 6.048586 1.244004 2.430476 3.748506 1.493481 4.316798 2.571618 3.932423 4.838092 0.000000 4.872259 4.872258 5.161271 2.070254 2.070248 3.788426 3.788424 1.028548 2.081816 2.081816 3.320889 3.320888 3.893456 2.545743 2.545740 0.000000 5.171390 7.582277 6.904376 0.992801 4.816261 2.419884 6.795683 3.539406 3.243696 4.911852 4.508427 5.844796 5.766909 1.983871 5.556554 3.014906 0.000000 7.582270 5.171388 6.904371 4.816257 0.992800 6.795676 2.419887 3.539399 4.911844 3.243691 5.844790 4.508424 5.766904 5.556547 1.983870 3.014896 5.568209 0.000000 C7H3Cl2NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.9845999999999 AuxInfo=1/0/N:11,12,9,10,13,14,15,1,2,8,3,4,6,5,7/E:(1,2)(3,4)(6,7)(8,9)(12,14)(13,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,13.1,15.1/rA:18ClClO1OOO1O1NC3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s8;s1s9;s2s10;s3s11s12;s4s6s9;s5s7s10;s8;s4;s5;/rC:;;;;;;;;;;;;;;;;;; 0.6294113 0.3861493 0.2393228 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= 5460 NPrTT= 27817 LenC2= 4767 LenP2D= 15800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.92D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 165 165 165 165 165 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1618.17508317254 -1618.11129207892 0.063791093618 -1618.15767639653 -0.046384317609 -1615.55603971248 2.601636684042 -1618.34486912499 -2.788829412505 -1618.37989928490 -0.035030159907 -1618.44871755965 -0.068818274754 -1618.54776091878 -0.099043359134 -1618.55025150726 -0.002490588474 -1618.55199212209 -0.001740614833 -1618.55213610220 -0.000143980108 -1618.55215119753 -0.000015095328 -1618.55251766843 -0.000366470905 -1618.55251676764 0.000000900794 -1618.55251771349 -0.000000945850 -1618.55251807116 -0.000000357667 -1618.55251817043 -0.000000099276 -1618.55251818519 -0.000000014762 -1618.55251818560 -0.000000000412 -1618.55251818563 -0.000000000023 -1618.55251818566 -0.000000000030 -1618.55251819 21 1.613045162351e+03 -6.212888486500e+03 1.786793581001e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383331. IVT= 109678 IEndB= 109678 NGot= 939524096 MDV= 828729538 LenX= 828729538 LenY= 828699513 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= 14878 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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=113279398. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.20D-14 1.75D-09 XBig12= 7.89D+02 2.21D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.20D-14 1.75D-09 XBig12= 4.06D+02 5.71D+00. 54 vectors produced by pass 2 Test12= 1.20D-14 1.75D-09 XBig12= 2.70D+00 2.91D-01. 54 vectors produced by pass 3 Test12= 1.20D-14 1.75D-09 XBig12= 5.55D-03 1.01D-02. 54 vectors produced by pass 4 Test12= 1.20D-14 1.75D-09 XBig12= 2.44D-06 2.75D-04. 23 vectors produced by pass 5 Test12= 1.20D-14 1.75D-09 XBig12= 8.31D-10 3.65D-06. 2 vectors produced by pass 6 Test12= 1.20D-14 1.75D-09 XBig12= 1.97D-13 5.74D-08. 2 vectors produced by pass 7 Test12= 1.20D-14 1.75D-09 XBig12= 3.65D-16 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 297 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.652 0.000 164.642 0.012 0.000 45.347 351.813 0.000 446.681 0.067 -0.008 65.851 (Enter /mnt/data/applications/G09/g09/l716.exe) PT783.100S 2017-12-19T21:37:46.000+01:00 -100.73099 -100.73099 -18.85250 -18.85250 -18.80910 -18.80910 -18.75695 -14.10384 -10.08593 -10.08591 -10.02199 -10.02198 -10.01382 -10.00857 -10.00856 -9.20966 -9.20963 -7.03615 -7.03615 -7.02219 -7.02219 -7.01994 -7.01994 -1.05962 -1.05812 -0.98206 -0.98060 -0.96324 -0.94955 -0.83128 -0.82317 -0.76911 -0.73359 -0.67862 -0.64757 -0.61058 -0.57562 -0.55072 -0.53713 -0.48722 -0.48337 -0.46467 -0.45046 -0.45025 -0.44124 -0.43096 -0.40814 -0.40195 -0.38884 -0.38526 -0.36827 -0.36697 -0.34711 -0.31994 -0.31704 -0.30431 -0.30306 -0.29434 -0.27194 -0.26553 -0.26110 -0.22679 -0.22040 -0.14037 -0.13418 -0.05099 -0.04490 -0.02338 -0.01801 -0.00064 0.00549 0.06026 0.07771 0.09169 0.09839 0.12180 0.13519 0.16432 0.16868 0.20996 0.20997 0.21493 0.21977 0.22937 0.23335 0.24089 0.25876 0.26738 0.27065 0.32644 0.33926 0.34198 0.34511 0.35679 0.36407 0.39297 0.39753 0.40251 0.40601 0.41412 0.43764 0.44621 0.46780 0.49040 0.51022 0.51070 0.54378 0.55310 0.55671 0.56537 0.59621 0.61990 0.63286 0.64145 0.64362 0.67178 0.67626 0.68629 0.69045 0.70628 0.74608 0.77060 0.77376 0.78271 0.78419 0.79708 0.79851 0.82467 0.83546 0.84973 0.88295 0.92289 0.94038 0.97390 0.97836 0.99077 1.05224 1.06699 1.06761 1.15082 1.17459 1.23257 1.23782 1.39118 1.57417 1.59822 1.66396 1.67826 1.69203 5.85366 5.85805 5.88165 5.89157 5.90593 5.92062 8.79771 8.89368 22.19339 22.41366 22.45803 22.50520 22.55101 22.64061 22.67501 31.44199 41.41622 41.43205 41.49194 41.50044 41.54726 217.69905 217.81609 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O O O O O N C C C C C C C H H H 0.088630 0.088630 -0.197120 -0.474560 -0.474560 -0.173724 -0.173724 -0.444088 0.285109 0.285109 -0.372194 -0.372194 0.419805 0.134146 0.134146 0.430762 0.407913 0.407913 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 Cl Cl O O O O O N C C C C C C C 0.088630 0.088630 -0.197120 -0.066647 -0.066647 -0.173724 -0.173724 -0.013326 0.285109 0.285109 -0.372194 -0.372194 0.419805 0.134146 0.134146 0.00000 -4.23525936e-06 3.23771040e+00 -2.75140195e-05 1.75651624e+02 -3.81086299e-05 1.64641642e+02 1.21461864e-02 -4.68011507e-04 4.53472641e+01 -0.2171 -0.0026 -0.0024 0.0012 2.6734 5.3154 53.8916 55.5926 59.2154 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 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 53.8908 55.5923 59.2146 71.5564 119.8329 144.6838 193.3321 200.0821 273.0548 292.7158 297.1023 304.4041 316.7674 363.4564 383.5748 437.7802 498.7765 498.8834 560.8952 587.2712 598.7519 603.0660 638.2813 655.6308 713.5361 729.7397 738.7854 768.7895 817.2228 891.2718 934.8526 1022.7321 1042.8928 1101.1003 1158.0422 1215.7615 1229.8916 1330.7513 1343.1895 1493.6199 1545.2632 1559.7572 1572.4411 1671.7596 1679.5827 3463.1839 3559.5005 3559.8308 13.6376 18.4681 9.2874 18.4617 8.2689 8.7067 14.3303 25.3546 12.8436 9.7022 16.9550 8.3288 16.5539 10.1345 16.9199 9.7087 2.6889 3.8212 5.3167 1.4191 7.1719 1.5298 5.2888 6.7493 10.3608 9.8825 11.8393 10.3532 1.1517 12.3323 10.4147 2.8687 5.4600 3.6894 3.4788 2.8549 2.8009 5.1401 1.8170 4.0288 12.8840 4.8650 11.8979 9.9270 9.9190 1.0777 1.0651 1.0652 0.0233 0.0336 0.0192 0.0557 0.0700 0.1074 0.3156 0.5980 0.5642 0.4898 0.8818 0.4547 0.9787 0.7888 1.4667 1.0963 0.3941 0.5603 0.9855 0.2884 1.5149 0.3278 1.2695 1.7093 3.1079 3.1006 3.8073 3.6053 0.4532 5.7719 5.3627 1.7679 3.4988 2.6354 2.7487 2.4862 2.4962 5.3630 1.9314 5.2955 18.1262 6.9735 17.3328 16.3462 16.4862 7.6157 7.9511 7.9531 0.9554 0.0000 0.0000 2.2572 0.2736 0.0046 0.1081 0.0550 0.9797 0.1726 0.1094 0.0000 1.8354 0.1015 0.6229 6.9019 83.3076 0.0311 35.1740 0.0001 47.9998 264.4008 43.1086 14.8698 19.3037 50.6055 0.0000 0.0593 91.9893 35.2380 209.5853 38.3180 647.9856 67.9080 5.6397 0.6771 5.8387 109.3707 107.9319 49.5782 207.8194 5.2642 5.0613 456.9171 0.0000 260.1229 34.7960 135.0715 17 17 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.29 0.00 0.00 0.34 0.00 0.00 0.34 0.00 0.00 -0.50 0.00 0.00 -0.50 0.00 0.00 0.08 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.14 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 0.17 0.00 0.00 0.25 0.00 0.00 0.25 0.00 0.00 0.37 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 -0.47 0.00 0.00 0.47 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.10 0.00 0.00 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