Gaussian 09 GINC-KIMIK2031 CBGUSER 000125530 EM64L-G09RevD.01 2-Jul-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 369.94896999999986 0 1 AuxInfo=1/0/N:15,12,16,13,10,9,17,14,5,11,8,6,7,3,2,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:24IClClOC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;;s5;s4s5;s4s6;s7;s5;s2s6;s9;s8;s1s10s12;s9;s11;s3s13s16;s10;s12;s13;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11441.inp" -scrdir="/scratch/" chk=000125530.chk nprocshared=4 mem=7GB #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 000125530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 3 3 0 0 0 0 0 0 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 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 5 5 6 6 7 8 9 9 10 10 11 12 12 13 13 15 15 15 16 16 14 11 17 7 8 6 7 10 8 11 9 13 12 15 14 18 16 14 19 17 20 21 22 23 17 24 2.0833 1.7029 1.7241 1.3621 1.3621 1.4256 1.3914 1.4071 1.3914 1.4071 1.3939 1.3938 1.3979 1.4898 1.4014 1.0848 1.4014 1.3968 1.0889 1.3979 1.0842 1.0945 1.0949 1.0949 1.3965 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 7 5 5 8 4 4 5 4 4 6 7 7 12 5 5 14 2 2 6 9 9 14 8 8 17 1 1 10 9 9 9 21 21 22 11 11 17 3 3 13 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 8 7 10 10 8 11 11 5 9 9 6 13 13 12 15 15 14 18 18 6 16 16 14 19 19 17 20 20 10 12 12 21 22 23 22 23 23 17 24 24 13 16 16 107.1681 105.9924 135.6289 118.3787 105.9884 135.6305 118.381 110.425 125.4554 124.1196 110.4261 125.4544 124.1195 116.4719 123.125 120.4031 118.8003 120.9265 120.2732 119.4505 121.7568 118.7926 121.2138 118.6873 120.0989 116.4664 121.2073 122.3264 119.3905 119.5939 121.0157 111.9398 110.2043 110.2039 107.7782 107.7716 108.8427 121.0226 119.2803 119.697 119.2519 119.5302 121.2179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 8 8 7 7 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 4 4 5 5 4 4 6 6 7 7 15 15 7 7 7 12 12 12 5 5 18 18 2 2 6 6 9 9 19 19 8 8 20 20 11 11 24 24 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 7 7 8 8 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 12 12 12 12 15 15 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 5 9 6 13 8 11 8 11 4 9 4 9 14 18 14 18 4 13 4 13 2 16 2 16 12 15 12 15 17 20 17 20 14 19 14 19 21 22 23 21 22 23 1 12 1 12 17 24 17 24 1 10 1 10 3 16 3 16 3 13 3 13 -0.0059 179.9983 0.0088 -179.9943 0.0043 -179.9853 179.9954 0.0058 0.0009 179.9968 -179.992 0.0039 179.9871 0.0075 -0.0226 179.9978 -0.0081 179.9949 179.9836 -0.0134 -0.0915 179.9923 179.9199 0.0037 -179.9994 -0.004 0.0054 -179.9992 -179.9926 0.0139 0.0039 -179.9896 0.0045 179.9938 -179.991 -0.0017 0.0081 119.9415 -119.9167 -179.9967 -60.0633 60.0786 -179.9768 0.0328 0.0029 -179.9875 -179.8992 0.0673 0.0149 179.9814 179.9857 -0.0239 -0.0034 179.987 179.9913 0.0153 -0.0152 -179.9912 179.999 -0.0251 0.0326 -179.9914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 144 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 24 24 24 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= 7626 NPrTT= 37762 LenC2= 6797 LenP2D= 22345. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 3.61D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00900 0.01609 0.01921 0.01995 0.02025 0.02031 0.02039 0.02066 0.02080 0.02099 0.02100 0.02124 0.02125 0.02126 0.02129 0.02146 0.02169 0.02172 0.02188 0.07276 0.07334 0.14656 0.15603 0.16000 0.16000 0.16000 0.16013 0.16014 0.16134 0.16431 0.23557 0.23588 0.23684 0.24665 0.25000 0.25000 0.25000 0.25000 0.25010 0.25061 0.25087 0.28242 0.33687 0.33997 0.34252 0.34276 0.34324 0.34942 0.34995 0.35447 0.35521 0.38452 0.39777 0.41687 0.41791 0.42167 0.44335 0.45233 0.45359 0.45847 0.45905 0.46373 0.46478 0.47868 0.49310 0.51501 RFO step: Lambda=-6.04021650D-06. 1 2 0.00070752 0.00000047 0.00000033 0.00000024 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 D59 D60 D61 D62 4.07754 3.43156 3.43473 2.69187 2.66758 2.76108 2.69704 2.67280 2.70281 2.66458 2.65268 2.64553 2.68463 2.86483 2.66454 2.06166 2.66022 2.68032 2.06874 2.66244 2.06263 2.08162 2.08881 2.08882 2.67689 2.06443 1.84080 1.84920 2.35242 2.08156 1.85699 2.38524 2.04096 1.93927 2.16736 2.17656 1.93852 2.16984 2.17482 2.00749 2.13915 2.13654 2.04155 2.11574 2.12589 2.09893 2.07000 2.11425 2.11688 2.07269 2.09361 2.01312 2.13286 2.13721 2.07004 2.07082 2.14232 1.93957 1.93721 1.93722 1.88714 1.88714 1.87315 2.07142 2.10785 2.10391 2.07152 2.05987 2.15180 -0.00002 3.14157 0.00005 -3.14159 0.00004 -3.14158 -3.14154 0.00002 -0.00002 3.14158 3.14157 -0.00001 -3.14159 0.00001 0.00001 -3.14157 -0.00006 3.14158 3.14156 0.00001 0.00014 -3.14145 -3.14148 0.00011 -3.14157 0.00000 0.00002 3.14159 3.14153 0.00001 -0.00011 3.14156 -0.00001 3.14159 -3.14158 0.00002 0.00019 2.10099 -2.10059 -3.14142 -1.04063 1.04098 3.14155 -0.00001 -0.00005 3.14158 3.14147 -0.00007 -0.00013 3.14152 -3.14155 0.00001 0.00003 3.14159 -3.14151 0.00010 0.00001 -3.14157 -3.14156 0.00002 -0.00002 3.14156 -0.00045 0.00044 -0.00009 0.00002 -0.00062 -0.00066 -0.00101 0.00015 -0.00040 -0.00012 -0.00009 0.00012 -0.00031 -0.00031 -0.00013 -0.00005 -0.00012 -0.00020 -0.00005 -0.00021 -0.00013 -0.00011 -0.00011 -0.00011 -0.00026 -0.00015 -0.00006 0.00024 -0.00009 -0.00015 -0.00006 0.00017 -0.00011 -0.00011 -0.00011 0.00022 -0.00001 0.00002 -0.00001 0.00001 0.00014 -0.00015 0.00010 -0.00004 -0.00006 -0.00027 0.00002 0.00025 -0.00003 -0.00006 0.00009 -0.00002 0.00001 0.00001 0.00002 0.00013 -0.00015 0.00009 -0.00004 -0.00004 -0.00005 -0.00005 0.00007 -0.00024 0.00001 0.00022 -0.00021 0.00008 0.00013 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 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 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 0.00025 0.00212 0.00151 0.00096 0.00057 -0.00029 -0.00061 0.00007 -0.00022 -0.00055 -0.00018 -0.00001 0.00012 -0.00017 -0.00010 -0.00018 -0.00008 -0.00041 -0.00016 -0.00021 -0.00018 -0.00015 -0.00010 -0.00010 -0.00029 -0.00030 -0.00044 0.00028 -0.00024 -0.00004 0.00012 0.00043 -0.00054 0.00000 -0.00028 0.00029 0.00004 -0.00022 0.00018 -0.00012 -0.00014 0.00026 -0.00026 0.00001 0.00024 -0.00044 -0.00065 0.00110 -0.00022 0.00023 -0.00001 -0.00035 0.00030 0.00005 -0.00011 -0.00024 0.00035 -0.00001 -0.00009 -0.00009 0.00015 0.00015 -0.00009 -0.00115 0.00064 0.00051 -0.00041 -0.00036 0.00077 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00013 -0.00012 0.00000 0.00012 -0.00012 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00290 0.00018 -0.00103 -0.00046 -0.00147 -0.00133 -0.00173 0.00035 -0.00055 0.00017 -0.00004 0.00032 -0.00070 -0.00071 -0.00015 0.00003 -0.00019 0.00004 0.00001 -0.00026 -0.00021 -0.00021 -0.00020 -0.00020 -0.00026 -0.00020 0.00014 0.00068 -0.00006 -0.00062 -0.00042 0.00051 -0.00009 -0.00043 -0.00015 0.00058 0.00004 0.00016 -0.00020 -0.00004 0.00072 -0.00068 0.00065 -0.00019 -0.00046 -0.00077 0.00045 0.00032 0.00013 -0.00066 0.00053 0.00017 -0.00014 -0.00003 0.00006 0.00064 -0.00071 0.00048 -0.00005 -0.00006 -0.00052 -0.00053 0.00066 -0.00028 -0.00059 0.00087 -0.00062 0.00054 0.00008 0.00002 0.00003 -0.00007 0.00000 -0.00008 -0.00004 -0.00006 -0.00002 0.00003 0.00003 0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00010 0.00002 0.00007 0.00000 -0.00009 -0.00021 -0.00005 -0.00017 -0.00003 -0.00001 -0.00003 0.00000 0.00008 -0.00004 0.00015 0.00004 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00038 0.00037 0.00002 -0.00035 0.00040 0.00003 -0.00001 0.00005 0.00001 0.00006 0.00001 0.00018 0.00012 -0.00005 -0.00001 -0.00003 0.00001 -0.00011 -0.00015 0.00001 -0.00003 -0.00005 -0.00001 0.00000 0.00004 -0.00264 0.00230 0.00047 0.00050 -0.00091 -0.00162 -0.00234 0.00041 -0.00077 -0.00037 -0.00023 0.00030 -0.00058 -0.00088 -0.00024 -0.00015 -0.00027 -0.00037 -0.00014 -0.00047 -0.00039 -0.00035 -0.00030 -0.00030 -0.00055 -0.00050 -0.00030 0.00095 -0.00030 -0.00065 -0.00031 0.00094 -0.00063 -0.00043 -0.00044 0.00087 0.00008 -0.00006 -0.00003 -0.00016 0.00059 -0.00043 0.00039 -0.00018 -0.00022 -0.00121 -0.00020 0.00141 -0.00009 -0.00043 0.00052 -0.00018 0.00017 0.00001 -0.00005 0.00041 -0.00036 0.00047 -0.00015 -0.00015 -0.00037 -0.00038 0.00056 -0.00143 0.00005 0.00138 -0.00104 0.00018 0.00085 0.00002 0.00002 -0.00006 0.00001 -0.00007 -0.00004 -0.00005 -0.00003 0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00008 0.00001 0.00006 -0.00001 -0.00009 -0.00017 -0.00007 -0.00015 -0.00003 -0.00001 -0.00002 0.00000 0.00006 -0.00005 0.00013 0.00003 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00025 0.00026 0.00002 -0.00023 0.00028 0.00004 0.00000 0.00004 0.00001 0.00008 0.00002 0.00016 0.00010 -0.00005 -0.00001 -0.00003 0.00001 -0.00009 -0.00012 0.00001 -0.00001 -0.00005 -0.00002 0.00002 0.00004 4.07490 3.43386 3.43520 2.69237 2.66668 2.75946 2.69471 2.67321 2.70204 2.66421 2.65245 2.64583 2.68405 2.86395 2.66430 2.06150 2.65995 2.67995 2.06860 2.66197 2.06224 2.08126 2.08851 2.08851 2.67634 2.06393 1.84050 1.85016 2.35212 2.08091 1.85668 2.38617 2.04033 1.93884 2.16692 2.17743 1.93861 2.16978 2.17479 2.00733 2.13974 2.13612 2.04195 2.11556 2.12568 2.09772 2.06980 2.11567 2.11679 2.07226 2.09413 2.01294 2.13302 2.13722 2.07000 2.07123 2.14196 1.94004 1.93707 1.93707 1.88677 1.88676 1.87371 2.06999 2.10790 2.10529 2.07048 2.06005 2.15265 0.00000 3.14159 -0.00001 -3.14158 -0.00002 3.14156 3.14159 -0.00001 0.00001 -3.14157 3.14159 0.00000 3.14158 -0.00001 0.00001 -3.14158 0.00002 3.14159 -3.14156 0.00000 0.00005 3.14157 -3.14155 -0.00004 3.14159 -0.00001 -0.00001 3.14158 3.14159 -0.00004 0.00002 3.14158 0.00001 -3.14159 -3.14158 0.00000 0.00019 2.10073 -2.10034 -3.14140 -1.04086 1.04125 3.14159 0.00000 -0.00001 3.14159 3.14155 -0.00005 0.00004 -3.14157 3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00002 0.00002 -3.14158 3.14157 -0.00001 -0.00001 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001006 0.000165 0.003346 0.000708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.405155e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 12 12 13 13 15 15 15 16 16 14 11 17 7 8 6 7 10 8 11 9 13 12 15 14 18 16 14 19 17 20 21 22 23 17 24 2.1577 1.8159 1.8176 1.4245 1.4116 1.4611 1.4272 1.4144 1.4303 1.41 1.4037 1.4 1.4206 1.516 1.41 1.091 1.4077 1.4184 1.0947 1.4089 1.0915 1.1015 1.1054 1.1054 1.4165 1.0924 -DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0007|-DE/DX = -0.001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001 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 7 6 6 7 5 5 8 4 4 5 4 4 6 7 7 12 5 5 14 2 2 6 9 9 14 8 8 17 1 1 10 9 9 9 21 21 22 11 11 17 3 3 13 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 8 7 10 10 8 11 11 5 9 9 6 13 13 12 15 15 14 18 18 6 16 16 14 19 19 17 20 20 10 12 12 21 22 23 22 23 23 17 24 24 13 16 16 105.4698 105.9515 134.7837 119.2648 106.3976 136.6639 116.9384 111.1117 124.1803 124.7079 111.0693 124.3228 124.6079 115.0207 122.5645 122.4149 116.9725 121.223 121.8046 120.2597 118.6025 121.1378 121.2883 118.7565 119.9552 115.3431 122.2037 122.4531 118.6047 118.6494 122.7459 111.129 110.9942 110.9943 108.1252 108.125 107.3236 118.6837 120.7711 120.5453 118.6891 118.0219 123.2891 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 8 8 7 7 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 4 4 5 5 4 4 6 6 7 7 15 15 7 7 7 12 12 12 5 5 18 18 2 2 6 6 9 9 19 19 8 8 20 20 11 11 24 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 7 7 8 8 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 12 12 12 12 15 15 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 5 9 6 13 8 11 8 11 4 9 4 9 14 18 14 18 4 13 4 13 2 16 2 16 12 15 12 15 17 20 17 20 14 19 14 19 21 22 23 21 22 23 1 12 1 12 17 24 17 24 1 10 1 10 3 16 3 16 3 13 3 -0.0009 179.9987 0.0026 -179.9999 0.0026 180.0008 180.0028 0.0011 -0.001 -180.0007 179.9988 -0.0008 180.0003 0.0008 0.0006 -179.999 -0.0033 179.9992 -180.002 0.0006 0.0081 180.0083 -179.9938 0.0065 180.0013 0.0001 0.0009 179.9997 179.9965 0.0007 -0.0063 179.9979 -0.0008 -180.0 -179.9996 0.0013 0.0112 120.3777 -120.3551 -179.9902 -59.6237 59.6435 179.9976 -0.0005 -0.0028 179.999 179.993 -0.004 -0.0072 -180.0042 180.0025 0.0007 0.0017 -180.0001 180.0048 0.0056 0.0006 -179.9987 180.0017 0.0009 -0.0013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 369.94896999999986 AuxInfo=1/0/N:15,12,16,13,10,9,17,14,5,11,8,6,7,3,2,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:24IClClOC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;;s5;s4s5;s4s6;s7;s5;s2s6;s9;s8;s1s10s12;s9;s11;s3s13s16;s10;s12;s13;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.876125 0.000000 10.163273 5.406963 0.000000 6.179429 4.944290 5.146732 0.000000 4.348782 3.299439 5.907588 2.261451 0.000000 5.650264 2.689969 4.523097 2.261505 1.425631 0.000000 4.826820 4.624358 6.161909 1.362079 1.391436 2.249791 0.000000 6.581004 3.971320 3.970161 1.362127 2.249732 1.391434 2.192246 0.000000 4.354886 5.750152 7.505067 2.449625 2.460630 3.599606 1.393855 3.543555 0.000000 3.028137 3.420662 7.136315 3.570918 1.407087 2.623011 2.403566 3.648616 2.843307 0.000000 6.367615 1.702883 4.013499 3.570996 2.623032 1.407095 3.648682 2.403600 4.972602 3.437309 0.000000 3.027407 5.789930 8.479478 3.667850 2.799224 4.187680 2.373597 4.533363 1.397877 2.435594 5.414983 0.000000 7.947308 4.546148 2.698573 2.449609 3.599504 2.460580 3.543491 1.393802 4.841518 4.972498 2.843329 5.907498 0.000000 2.083297 4.800561 8.324128 4.097060 2.417387 3.816895 2.743571 4.576430 2.434904 1.401399 4.795883 1.396773 5.963110 0.000000 5.517516 7.127668 8.115985 3.001285 3.832663 4.763512 2.536147 4.328548 1.489835 4.333069 6.169947 2.506312 5.421516 3.797078 0.000000 7.759236 2.715828 2.701173 4.097000 3.816821 2.417293 4.576369 2.743460 5.963100 4.795835 1.401393 6.602647 2.434802 6.120005 6.983263 0.000000 8.442640 4.012375 1.724107 3.667859 4.187532 2.799082 4.533298 2.373539 5.907497 5.414820 2.435462 6.804554 1.397947 6.602586 6.668799 1.396530 0.000000 3.097791 2.809406 7.304685 4.434702 2.173868 2.984432 3.396889 4.238903 3.928036 1.084816 3.355297 3.416427 5.443226 2.161838 5.417727 4.756356 5.623843 0.000000 3.096264 6.822701 9.515677 4.576705 3.888119 5.272974 3.363670 5.551849 2.145020 3.419778 6.502594 1.088899 6.905460 2.159205 2.694803 7.689178 7.857404 4.311953 0.000000 8.704552 5.630065 2.880860 2.751713 4.405743 3.436451 4.046398 2.164288 5.195306 5.809618 3.927350 6.405723 1.084199 6.662262 5.485735 3.428174 2.179611 6.384311 7.328255 0.000000 6.449491 7.247987 7.476477 2.587561 4.055518 4.685583 2.664804 3.945870 2.153122 4.856701 6.071768 3.424101 4.830976 4.587270 1.094467 6.684560 6.165267 5.925405 3.760887 4.713854 0.000000 5.655997 7.718175 8.793578 3.745804 4.457049 5.436766 3.245164 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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|V|V|V|V|V|V -100.73025 -100.72286 -18.84439 -9.98822 -9.98594 -9.98278 -9.97556 -9.95606 -9.93958 -9.93618 -9.93483 -9.93403 -9.93394 -9.92531 -9.92279 -9.90162 -9.21166 -9.20382 -7.03697 -7.02933 -7.02356 -7.02276 -7.01564 -7.01501 -1.07101 -0.86259 -0.83809 -0.81748 -0.78881 -0.74789 -0.73428 -0.70334 -0.68155 -0.64776 -0.64423 -0.60720 -0.58413 -0.55436 -0.54086 -0.50151 -0.48797 -0.47915 -0.44760 -0.43918 -0.43182 -0.42643 -0.41872 -0.39445 -0.39378 -0.38009 -0.37658 -0.37273 -0.36225 -0.35085 -0.34697 -0.33752 -0.32625 -0.31687 -0.29464 -0.29445 -0.28518 -0.27876 -0.25540 -0.24090 -0.23602 -0.21834 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151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 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1.17430 0.81384 0.73821 0.73004 0.95382 0.81620 0.84394 0.10220 -0.04620 0.25308 1.17433 0.81396 0.75159 0.55005 0.94861 0.90785 0.78373 0.16699 -0.07048 0.21547 1.17424 0.81408 0.74235 0.54850 0.90182 0.95161 0.81130 0.03898 0.15560 0.22613 1.17443 0.81396 0.74040 0.69765 0.86409 0.88273 0.82316 0.06944 0.06811 0.29589 1.17412 0.81430 0.72391 0.71669 0.95009 0.87671 0.93667 0.25142 0.14853 0.21693 1.17429 0.81403 0.74567 0.51238 0.91765 0.92205 0.80789 0.07857 0.03858 0.21804 1.17435 0.81399 0.75021 0.62248 0.80923 0.95385 0.83958 -0.07746 0.00402 0.25465 0.51505 0.20656 0.51615 0.22732 0.51110 0.20460 0.51167 0.23431 0.51090 0.24858 0.51092 0.24853 0.51043 0.21831 -0.2744 -1.6562 -0.0003 1.6787 -125.7734 -120.0410 -128.8031 6.9142 0.0007 0.0016 -0.9009 4.8315 -3.9306 6.9142 0.0007 0.0016 54.5505 -144.0841 0.0299 19.8496 -55.9004 0.0077 30.3120 -49.8833 0.0030 0.0043 -7310.9658 -2342.5263 -161.7835 455.1968 0.0509 375.0477 0.0551 -0.0005 0.0741 -1498.6053 -1294.3747 -437.5157 0.0246 0.0044 148.0898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.94896999999986 AuxInfo=1/0/N:15,12,16,13,10,9,17,14,5,11,8,6,7,3,2,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:24IClClOC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;;s5;s4s5;s4s6;s7;s5;s2s6;s9;s8;s1s10s12;s9;s11;s3s13s16;s10;s12;s13;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.015723 0.000000 10.368209 5.543016 0.000000 6.324525 5.142602 5.268970 0.000000 4.412258 3.434739 6.053707 2.351726 0.000000 5.744959 2.804685 4.634243 2.343071 1.461101 0.000000 4.909008 4.793029 6.315565 1.424474 1.427214 2.306066 0.000000 6.710767 4.113991 4.059067 1.411623 2.315245 1.430265 2.257100 0.000000 4.453957 5.934118 7.664802 2.499269 2.507769 3.667979 1.403738 3.614606 0.000000 3.091473 3.527053 7.277928 3.673345 1.414383 2.654579 2.451737 3.719108 2.919002 0.000000 6.481174 1.815903 4.091743 3.642179 2.668323 1.410034 3.709905 2.420978 5.049697 3.483200 0.000000 3.098753 5.944856 8.638636 3.734597 2.819548 4.241131 2.382353 4.605114 1.420647 2.482632 5.483009 0.000000 8.082993 4.681735 2.783391 2.486188 3.671610 2.505987 3.613498 1.399952 4.916149 5.047815 2.866087 5.985138 0.000000 2.157740 4.916413 8.460702 4.167154 2.407840 3.842767 2.751624 4.631666 2.474460 1.410014 4.841590 1.418365 6.024455 0.000000 5.656287 7.327115 8.261581 3.021623 3.899016 4.839919 2.561173 4.391850 1.516002 4.434955 6.249924 2.573999 5.483218 3.876834 0.000000 7.882936 2.779705 2.780185 4.190805 3.888190 2.454123 4.668116 2.786808 6.065716 4.856965 1.407730 6.692996 2.486450 6.181829 7.087105 0.000000 8.555426 4.097832 1.817581 3.712627 4.239455 2.816987 4.594947 2.373478 5.977219 5.464160 2.429517 6.869793 1.408904 6.645137 6.732997 1.416547 0.000000 3.169229 2.888103 7.435736 4.540233 2.188716 3.010961 3.451568 4.306138 4.009965 1.090981 3.400280 3.474124 5.515081 2.190848 5.525931 4.806401 5.667335 0.000000 3.144878 6.975212 9.685420 4.650322 3.914038 5.333550 3.381914 5.633994 2.170962 3.463529 6.575772 1.094731 6.994326 2.181930 2.778453 7.786398 7.932530 4.365852 0.000000 8.858281 5.773230 2.945174 2.788139 4.493503 3.495646 4.131407 2.186303 5.284433 5.902853 3.957574 6.501555 1.091498 6.741835 5.558325 3.480834 2.196996 6.471665 7.438151 0.000000 6.576376 7.416144 7.588405 2.565215 4.100177 4.732349 2.673164 3.974711 2.171540 4.933959 6.115594 3.480242 4.860241 4.646001 1.101544 6.755807 6.198749 6.005846 3.841621 4.757975 0.000000 5.814959 7.940196 8.953488 3.782391 4.543502 5.533806 3.288671 5.124320 2.172739 4.943057 6.927936 2.898183 6.197400 4.237468 1.105352 7.784426 7.441371 6.014043 2.841603 6.245295 1.786834 0.000000 5.815146 7.940143 8.953143 3.782162 4.543408 5.533645 3.288548 5.124080 2.172742 4.943047 6.927774 2.898315 6.197120 4.237553 1.105354 7.784182 7.441079 6.014029 2.841853 6.244987 1.786833 1.780798 0.000000 8.564418 2.910765 2.902555 5.283003 4.824275 3.445354 5.712968 3.879119 7.100739 5.639505 2.179158 7.643807 3.467508 7.014301 8.163856 1.092450 2.184719 5.413007 8.738305 4.374848 7.847824 8.852185 8.851937 0.000000 0.5462062 0.1113066 0.0925182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 193 193 193 193 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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= 7626 NPrTT= 37762 LenC2= 6765 LenP2D= 22135. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 4.26D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1505.14501074619 -1505.20833197624 -0.063321230049 -1505.38720394633 -0.178871970084 -1505.37663176144 0.010572184881 -1505.41069050635 -0.034058744902 -1505.41479025586 -0.004099749517 -1505.41487598784 -0.000085731977 -1505.41489676076 -0.000020772921 -1505.41489864180 -0.000001881039 -1505.41489888519 -0.000000243390 -1505.41489890672 -0.000000021530 -1505.41489891087 -0.000000004153 -1505.41489891114 -0.000000000261 -1505.41489891114 -0.000000000009 -1505.41489891117 -0.000000000021 -1505.41489891 15 1.493318975309e+03 -6.127845004873e+03 1.836724737273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338767. IVT= 142213 IEndB= 142213 NGot= 939524096 MDV= 733306433 LenX= 733306433 LenY= 733265591 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.07945680e-01 -6.51582249e-01 -1.33761249e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 53 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.016252214 0.014581420 -0.000000048 -0.011127517 0.051622714 0.000001108 0.040874821 -0.008465120 -0.000008583 0.008070455 -0.052831610 -0.000023428 -0.019938654 0.025178492 0.000018993 0.010007839 0.027130818 0.000040411 -0.031007442 -0.001235550 0.000001486 0.031827960 -0.003661821 0.000021434 0.002762184 -0.005131111 0.000002202 0.001774997 0.011286693 -0.000038103 0.010572287 -0.046413307 -0.000054021 -0.010070233 -0.004458996 -0.000021615 -0.002739233 -0.009552775 -0.000018416 0.014046534 0.001679012 0.000038453 0.003223983 -0.008662385 0.000018928 0.002513092 0.021459092 -0.000019279 -0.031592394 -0.002534004 0.000056371 0.001636524 0.004350158 0.000001109 -0.003814726 -0.001789817 -0.000000642 0.002156645 -0.005237005 -0.000000123 0.004066578 -0.002789163 0.000007061 -0.004835427 -0.003581355 0.003767231 -0.004856473 -0.003583493 -0.003793258 0.002700415 0.002639112 0.000002729 0.052831610 0.015064665 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1505.43561475938 -1505.43569386671 -0.000079107333 -1505.43568006469 0.000013802018 -1505.43572937333 -0.000049308633 -1505.43573119650 -0.000001823176 -1505.43573128526 -0.000000088755 -1505.43573131784 -0.000000032584 -1505.43573131828 -0.000000000439 -1505.43573131850 -0.000000000221 -1505.43573131856 -0.000000000062 -1505.43573131852 0.000000000042 -1505.43573132 11 1.492052665717e+03 -6.071495002635e+03 1.809332173462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338767. IVT= 142213 IEndB= 142213 NGot= 939524096 MDV= 733306433 LenX= 733306433 LenY= 733265591 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 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 V V V V V V -100.726363 -100.720924 -18.847586 -9.999187 -9.997481 -9.994420 -9.985521 -9.967885 -9.955279 -9.949165 -9.947776 -9.945217 -9.944949 -9.935236 -9.933602 -9.910164 -9.205295 -9.199890 -7.031161 -7.025862 -7.017284 -7.016900 -7.011832 -7.011426 -1.037009 -0.845186 -0.816736 -0.807319 -0.776732 -0.743015 -0.728968 -0.703526 -0.681765 -0.647562 -0.641131 -0.603603 -0.581198 -0.554330 -0.540861 -0.496897 -0.484834 -0.478862 -0.435391 -0.432604 -0.427485 -0.424278 -0.418376 -0.397114 -0.390453 -0.379068 -0.374130 -0.366841 -0.365137 -0.347477 -0.344157 -0.329410 -0.327570 -0.320674 -0.291935 -0.291491 -0.284151 -0.277322 -0.258413 -0.242222 -0.240995 -0.223718 -0.213900 -0.092033 -0.075829 -0.065116 -0.052142 -0.050577 -0.032756 -0.011123 0.036094 0.040674 0.041720 0.053851 0.062642 0.092476 0.100592 0.102350 0.107657 0.128932 0.136015 0.139820 0.147211 0.154826 0.161350 0.172980 0.173594 0.194313 0.199222 0.215851 0.220557 0.231312 0.245111 0.245517 0.255523 0.263524 0.269967 0.280240 0.292617 0.307845 0.312384 0.317090 0.323058 0.327808 0.336506 0.339863 0.347704 0.360911 0.361783 0.371375 0.379336 0.387649 0.387950 0.392917 0.399377 0.406470 0.415948 0.429741 0.431164 0.456615 0.465677 0.468248 0.474880 0.503264 0.516974 0.519736 0.546406 0.561321 0.562105 0.570724 0.603800 0.610566 0.636971 0.640967 0.661519 0.665506 0.669559 0.689301 0.720265 0.729194 0.735143 0.759181 0.761357 0.786835 0.805554 0.818450 0.845131 0.870714 0.899135 0.906763 0.932479 0.954988 0.959566 0.977386 0.996245 1.039095 1.052612 1.056185 1.075892 1.101087 1.102446 1.134887 1.141189 1.157729 1.217517 1.237545 1.243226 1.262767 1.309128 1.359801 1.379770 1.756584 5.852140 5.862216 5.889412 5.891373 5.895444 5.929891 8.782345 8.855101 13.040522 22.227278 22.420992 22.490520 22.522093 22.536835 22.571808 22.613405 22.627466 22.657323 22.678936 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152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.03654 0.96130 0.86074 0.90886 1.06116 0.53213 0.60260 0.85899 0.02279 0.02526 0.03004 0.74384 1.22401 0.97489 1.00966 1.09237 0.92551 1.80196 1.78293 1.80245 0.22702 0.22882 0.22770 0.91652 0.67139 0.91549 0.93179 0.57891 0.96930 0.74384 1.22401 0.97475 1.01008 1.09098 0.92821 1.78235 1.80248 1.80255 0.22883 0.22716 0.22780 0.66450 0.92175 0.91562 0.56955 0.94459 0.97605 1.13238 0.85926 0.95411 0.90609 0.97519 1.17960 1.26456 0.18627 0.34416 0.45742 1.17428 0.81383 0.75188 0.41391 0.90307 0.91281 0.81846 -0.11587 -0.16105 0.23017 1.17424 0.81382 0.74709 0.41413 0.91331 0.89873 0.83520 -0.14236 -0.23785 0.22495 1.17439 0.81368 0.76553 0.40400 0.83715 0.86351 0.84977 -0.01059 0.12443 0.21368 1.17440 0.81377 0.77043 0.34535 0.86646 0.84542 0.83549 -0.08759 0.01570 0.20264 1.17436 0.81394 0.75424 0.39841 0.90278 0.91385 0.77593 -0.18341 -0.12536 0.21685 1.17435 0.81399 0.75110 0.56122 0.89066 0.95844 0.77484 -0.00277 0.19732 0.21086 1.17444 0.81383 0.73427 0.78332 0.93873 0.76881 0.83558 0.06500 -0.05462 0.24989 1.17438 0.81400 0.75164 0.56941 0.94385 0.89369 0.77750 0.17167 -0.05895 0.22228 1.17427 0.81410 0.74404 0.55849 0.89484 0.95060 0.80605 0.05596 0.14122 0.22554 1.17453 0.81397 0.74382 0.68758 0.84292 0.86259 0.81513 0.07682 0.06825 0.28725 1.17417 0.81433 0.72236 0.72973 0.94753 0.86061 0.93168 0.25258 0.14768 0.21870 1.17433 0.81405 0.74828 0.52784 0.91445 0.91561 0.80095 0.08567 0.05977 0.22091 1.17449 0.81399 0.74862 0.65641 0.76682 0.93699 0.82911 -0.05459 -0.04178 0.25452 0.51000 0.20546 0.51235 0.23267 0.50591 0.20715 0.50834 0.23482 0.50649 0.25373 0.50649 0.25372 0.50617 0.21308 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 I Cl Cl O C C C C C C C C C C C C C H H H H H H H 0.099596 -0.024553 -0.035129 -0.259037 0.258517 0.358729 -0.035558 0.217924 0.358400 -0.330015 -0.309254 -0.259465 -0.365106 -0.372852 -0.799366 -0.261857 -0.084573 0.284536 0.254983 0.286936 0.256836 0.239778 0.239786 0.280746 0.00000 -2.55820953e-01 -7.75940778e-01 -9.42532620e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6502 -1.9722 -0.0002 2.0767 -126.7697 -120.6643 -129.9109 7.2999 0.0006 0.0003 -0.9880 5.1173 -4.1292 7.2999 0.0006 0.0003 42.5421 -157.1745 -0.0250 16.6446 -59.4906 -0.0074 29.9292 -52.7435 -0.0085 -0.0027 -7606.4631 -2478.6998 -164.0073 488.1813 0.0638 392.8780 -0.1228 0.0693 -0.1339 -1550.9718 -1344.8818 -463.9777 -0.0319 0.0149 154.3443 0 -1505.4357313 3.707E-9 3.236E-4 -0.7345818,3.8045777,-3.0699959,5.4272976,0.000461,0.0002213 C01 [X(C13H7Cl2I1O1)] -0.255821 -0.7759408 -0.0000943 @ 0.000363081 -0.000261554 -0.000000963 -0.000188456 0.000397153 -0.000002107 -0.000105217 -0.000080756 0.000000417 0.000482520 0.000361469 -0.000001224 0.000849369 -0.001262191 0.000002802 -0.000685099 0.000085524 -0.000002878 -0.000167181 0.001196754 0.000000317 -0.000713359 0.000028950 0.000006371 -0.000051155 -0.000189830 -0.000002528 -0.000217535 -0.000065002 0.000000238 0.000420034 -0.000913546 -0.000004881 0.000223726 -0.000008272 0.000001942 0.000386267 -0.000100980 -0.000006369 -0.000367273 0.000267088 0.000000352 -0.000110816 0.000243945 0.000000300 0.000350909 0.000031878 0.000005289 -0.000388167 0.000184417 0.000000998 -0.000011868 -0.000042336 0.000001018 0.000064069 -0.000041894 0.000000085 -0.000039282 0.000116539 0.000000106 -0.000142712 0.000009704 -0.000000308 0.000107504 0.000046562 -0.000043036 0.000108337 0.000046761 0.000043402 -0.000167696 -0.000050380 0.000000659 369.94896999999986 AuxInfo=1/0/N:15,12,16,13,10,9,17,14,5,11,8,6,7,3,2,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:24IClClOC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;;s5;s4s5;s4s6;s7;s5;s2s6;s9;s8;s1s10s12;s9;s11;s3s13s16;s10;s12;s13;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000125530 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H7Cl2IO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 369.94896999999986 0 1 AuxInfo=1/0/N:15,12,16,13,10,9,17,14,5,11,8,6,7,3,2,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:24IClClOC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;;s5;s4s5;s4s6;s7;s5;s2s6;s9;s8;s1s10s12;s9;s11;s3s13s16;s10;s12;s13;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32281.inp" -scrdir="/scratch/" chk=000125530-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 000125530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 3 3 0 0 0 0 0 0 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 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| 0.001270 0.000322 0.012489 0.002392 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.868550e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1264.6743932305 201 455 201 67 67 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 24 24 24 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 0 369.94896999999986 AuxInfo=1/0/N:15,12,16,13,10,9,17,14,5,11,8,6,7,3,2,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:24IClClOC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;;s5;s4s5;s4s6;s7;s5;s2s6;s9;s8;s1s10s12;s9;s11;s3s13s16;s10;s12;s13;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.015722 0.000000 10.368209 5.543017 0.000000 6.324525 5.142603 5.268971 0.000000 4.412258 3.434740 6.053707 2.351726 0.000000 5.744958 2.804685 4.634243 2.343072 1.461101 0.000000 4.909008 4.793030 6.315565 1.424474 1.427214 2.306066 0.000000 6.710766 4.113990 4.059068 1.411624 2.315245 1.430265 2.257100 0.000000 4.453957 5.934118 7.664802 2.499269 2.507769 3.667979 1.403738 3.614605 0.000000 3.091473 3.527053 7.277928 3.673345 1.414383 2.654579 2.451737 3.719107 2.919002 0.000000 6.481174 1.815903 4.091743 3.642179 2.668323 1.410034 3.709906 2.420978 5.049698 3.483201 0.000000 3.098752 5.944856 8.638636 3.734597 2.819547 4.241130 2.382354 4.605113 1.420647 2.482631 5.483010 0.000000 8.082993 4.681736 2.783391 2.486188 3.671611 2.505988 3.613498 1.399953 4.916149 5.047816 2.866087 5.985139 0.000000 2.157740 4.916413 8.460703 4.167155 2.407840 3.842767 2.751624 4.631666 2.474460 1.410014 4.841590 1.418364 6.024455 0.000000 5.656287 7.327115 8.261581 3.021623 3.899015 4.839919 2.561173 4.391850 1.516003 4.434954 6.249924 2.573999 5.483219 3.876834 0.000000 7.882936 2.779705 2.780186 4.190806 3.888191 2.454123 4.668116 2.786808 6.065716 4.856965 1.407729 6.692996 2.486451 6.181830 7.087105 0.000000 8.555425 4.097832 1.817581 3.712627 4.239455 2.816988 4.594947 2.373479 5.977219 5.464160 2.429517 6.869793 1.408904 6.645137 6.732998 1.416547 0.000000 3.169229 2.888102 7.435736 4.540234 2.188716 3.010961 3.451569 4.306138 4.009965 1.090982 3.400280 3.474125 5.515082 2.190849 5.525931 4.806401 5.667336 0.000000 3.144877 6.975212 9.685420 4.650322 3.914037 5.333550 3.381915 5.633994 2.170962 3.463529 6.575773 1.094731 6.994327 2.181930 2.778453 7.786398 7.932530 4.365852 0.000000 8.858280 5.773229 2.945174 2.788139 4.493503 3.495646 4.131407 2.186303 5.284433 5.902853 3.957574 6.501555 1.091498 6.741835 5.558326 3.480834 2.196996 6.471665 7.438151 0.000000 6.576376 7.416145 7.588405 2.565215 4.100177 4.732349 2.673165 3.974711 2.171541 4.933959 6.115594 3.480243 4.860241 4.646000 1.101545 6.755807 6.198750 6.005846 3.841621 4.757976 0.000000 5.814959 7.940197 8.953489 3.782392 4.543502 5.533806 3.288671 5.124320 2.172739 4.943057 6.927936 2.898183 6.197401 4.237468 1.105351 7.784426 7.441371 6.014044 2.841603 6.245296 1.786835 0.000000 5.815146 7.940143 8.953143 3.782162 4.543408 5.533645 3.288548 5.124080 2.172742 4.943047 6.927774 2.898314 6.197120 4.237553 1.105354 7.784183 7.441079 6.014029 2.841853 6.244987 1.786833 1.780797 0.000000 8.564417 2.910765 2.902556 5.283003 4.824275 3.445354 5.712968 3.879119 7.100739 5.639504 2.179157 7.643807 3.467508 7.014301 8.163856 1.092449 2.184719 5.413006 8.738305 4.374848 7.847824 8.852185 8.851937 0.000000 C13H7Cl2IO 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 0 369.94896999999986 AuxInfo=1/0/N:15,12,16,13,10,9,17,14,5,11,8,6,7,3,2,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:24IClClOC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;;s5;s4s5;s4s6;s7;s5;s2s6;s9;s8;s1s10s12;s9;s11;s3s13s16;s10;s12;s13;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.5462061 0.1113066 0.0925182 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= 7626 NPrTT= 37762 LenC2= 6765 LenP2D= 22135. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 4.26D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1505.20526301956 -1505.25211792583 -0.046854906265 -1505.40351707549 -0.151399149664 -1505.38624589791 0.017271177582 -1505.43017102311 -0.043925125201 -1505.43561309045 -0.005442067340 -1505.43572772094 -0.000114630484 -1505.43575919115 -0.000031470213 -1505.43576182504 -0.000002633887 -1505.43576225127 -0.000000426238 -1505.43576227398 -0.000000022703 -1505.43576228083 -0.000000006856 -1505.43576228112 -0.000000000286 -1505.43576228115 -0.000000000033 -1505.43576228110 0.000000000048 -1505.43576228 15 1.492053233067e+03 -6.071496466028e+03 1.809333077449e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=210339091. IVT= 142537 IEndB= 142537 NGot= 939524096 MDV= 733306109 LenX= 733306109 LenY= 733265267 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523651 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=210204098. 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.20D-14 1.33D-09 XBig12= 7.35D+02 1.77D+01. AX will form 75 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.20D-14 1.33D-09 XBig12= 1.35D+02 1.88D+00. 72 vectors produced by pass 2 Test12= 1.20D-14 1.33D-09 XBig12= 1.37D+00 3.02D-01. 72 vectors produced by pass 3 Test12= 1.20D-14 1.33D-09 XBig12= 1.97D-03 4.86D-03. 64 vectors produced by pass 4 Test12= 1.20D-14 1.33D-09 XBig12= 5.90D-07 8.61D-05. 18 vectors produced by pass 5 Test12= 1.20D-14 1.33D-09 XBig12= 7.48D-11 8.36D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.33D-09 XBig12= 1.10D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 375 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.052 1.689 198.727 0.010 0.012 66.899 573.022 15.513 413.187 0.020 0.028 100.195 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1512.400S Sun Jul 2 09:22:30 2017 -100.72634 -100.72089 -18.84758 -9.99917 -9.99747 -9.99441 -9.98552 -9.96788 -9.95527 -9.94916 -9.94777 -9.94521 -9.94494 -9.93523 -9.93359 -9.91016 -9.20528 -9.19986 -7.03114 -7.02583 -7.01727 -7.01688 -7.01181 -7.01140 -1.03701 -0.84518 -0.81673 -0.80731 -0.77672 -0.74301 -0.72896 -0.70352 -0.68176 -0.64756 -0.64113 -0.60360 -0.58119 -0.55433 -0.54086 -0.49689 -0.48483 -0.47886 -0.43539 -0.43260 -0.42748 -0.42427 -0.41837 -0.39711 -0.39045 -0.37906 -0.37412 -0.36683 -0.36513 -0.34747 -0.34415 -0.32940 -0.32757 -0.32067 -0.29192 -0.29148 -0.28415 -0.27732 -0.25841 -0.24225 -0.24099 -0.22371 -0.21390 -0.09203 -0.07582 -0.06511 -0.05213 -0.05057 -0.03275 -0.01112 0.03611 0.04068 0.04174 0.05388 0.06264 0.09249 0.10061 0.10235 0.10767 0.12897 0.13601 0.13982 0.14726 0.15482 0.16135 0.17297 0.17361 0.19430 0.19927 0.21588 0.22057 0.23133 0.24509 0.24562 0.25555 0.26352 0.26996 0.28033 0.29267 0.30787 0.31241 0.31714 0.32305 0.32780 0.33651 0.33984 0.34769 0.36093 0.36178 0.37137 0.37934 0.38766 0.38795 0.39293 0.39936 0.40649 0.41595 0.42975 0.43117 0.45661 0.46569 0.46827 0.47486 0.50325 0.51694 0.51973 0.54641 0.56130 0.56210 0.57071 0.60379 0.61057 0.63697 0.64092 0.66155 0.66555 0.66956 0.68931 0.72026 0.72919 0.73513 0.75918 0.76139 0.78683 0.80560 0.81844 0.84517 0.87070 0.89922 0.90678 0.93248 0.95501 0.95962 0.97737 0.99628 1.03912 1.05256 1.05620 1.07594 1.10108 1.10242 1.13491 1.14113 1.15771 1.21748 1.23758 1.24322 1.26276 1.30913 1.35981 1.37980 1.75657 5.85217 5.86224 5.88940 5.89142 5.89547 5.92990 8.78239 8.85514 13.04056 22.22729 22.42100 22.49053 22.52210 22.53685 22.57182 22.61342 22.62747 22.65733 22.67894 22.70466 22.75889 22.78846 41.51962 217.68260 217.76875 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 I Cl Cl O C C C C C C C C C C C C C H H H H H H H 0.099579 -0.024713 -0.035042 -0.259023 0.258637 0.358862 -0.035762 0.217996 0.358410 -0.329810 -0.309173 -0.259437 -0.365201 -0.372877 -0.799332 -0.261857 -0.084677 0.284424 0.254974 0.286926 0.256824 0.239768 0.239776 0.280730 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 I Cl Cl O C C C C C C C C C C C C C 0.099579 -0.024713 -0.035042 -0.259023 0.258637 0.358862 -0.035762 0.217996 0.358410 -0.045387 -0.309173 -0.004463 -0.078275 -0.372877 -0.062964 0.018872 -0.084677 0.00000 -7.15634157e-02 8.14031062e-01 9.44682223e-05 3.29052256e+02 1.68931023e+00 1.98726798e+02 9.63993816e-03 1.20591327e-02 6.68985643e+01 -59.3387 -0.0011 -0.0005 0.0016 0.7987 6.8872 7.9400 34.3284 74.5601 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 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 -59.3344 34.3275 74.5549 78.9874 120.5594 161.4801 162.3646 170.6764 188.2860 200.4226 244.9005 247.9206 313.7155 318.4488 370.8918 377.1679 423.2394 486.9082 513.8523 520.0202 531.5577 568.5803 581.4967 596.0229 638.7242 683.2022 716.9773 764.0293 778.5749 819.5543 850.1343 858.4212 874.4748 896.6019 899.4404 908.0984 993.7677 1044.8911 1059.5862 1083.0920 1103.1328 1155.1183 1182.0012 1202.7779 1252.7305 1277.9161 1348.7408 1367.4468 1393.1156 1401.1664 1413.1177 1435.0761 1459.8406 1474.7299 1476.9493 1564.7235 1584.5714 1609.1850 1634.4365 2989.0594 3067.4021 3107.9522 3155.0629 3185.3750 3193.5950 3195.8194 1.0181 20.9773 22.8393 6.0007 7.0659 11.0156 7.0599 17.0293 5.5183 3.7387 4.8198 5.5440 12.0641 6.4174 8.0797 12.4509 5.1050 6.0928 4.2976 6.2576 4.7066 4.7565 3.7873 5.5754 6.7716 9.8957 5.3660 5.5469 10.0632 7.6400 1.4193 1.4046 1.3713 1.4291 6.5529 11.2006 1.6267 1.4971 2.3046 2.1905 2.6554 3.8512 2.9809 2.2534 1.3038 3.8397 3.6559 4.3913 3.5702 1.3892 5.5506 3.5870 3.4501 1.2381 1.0450 9.1034 7.8653 9.1661 9.0004 1.0378 1.0980 1.0987 1.0921 1.0930 1.0942 1.0934 0.0021 0.0146 0.0748 0.0221 0.0605 0.1692 0.1097 0.2923 0.1153 0.0885 0.1703 0.2008 0.6995 0.3834 0.6548 1.0436 0.5388 0.8511 0.6686 0.9970 0.7835 0.9060 0.7545 1.1670 1.6277 2.7214 1.6252 1.9077 3.5941 3.0234 0.6044 0.6098 0.6179 0.6769 3.1234 5.4420 0.9465 0.9630 1.5245 1.5140 1.9038 3.0276 2.4538 1.9207 1.2055 3.6945 3.9183 4.8380 4.0824 1.6070 6.5305 4.3524 4.3321 1.5865 1.3431 13.1319 11.6356 13.9845 14.1661 5.4630 6.0870 6.2526 6.4049 6.5345 6.5753 6.5793 0.2886 0.0007 0.0212 0.5621 0.5380 0.2384 0.7488 0.5379 0.9280 0.6204 1.3158 0.7093 3.9600 0.0023 0.0243 3.1360 7.7454 3.6744 0.2620 14.4058 0.3278 0.6050 21.9000 1.4793 0.6632 7.8264 0.0013 8.3203 110.1359 15.6591 42.0425 13.0117 24.0523 9.4645 5.0866 121.5947 1.0147 6.6242 27.2604 17.6475 16.3073 130.6213 2.1900 2.6951 8.7428 11.9510 37.7421 60.3166 11.6838 22.1854 66.3655 2.3051 92.9574 2.6002 15.2843 91.8453 5.1468 61.2961 43.8295 22.6565 13.9531 6.4809 2.4172 1.3743 1.3440 0.3923 53 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.54 -0.50 0.03 0.32 0.50 -0.03 0.32 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 -0.42 0.00 0.00 0.45 0.00 0.00 -0.14 0.00 0.00 -0.22 0.00 0.00 -0.19 0.00 0.00 -0.20 0.00 0.00 -0.10 0.00 0.00 -0.19 0.00 0.00 -0.18 0.00 0.00 -0.19 0.00 0.00 -0.14 0.00 0.00 0.07 0.00 0.00 -0.11 0.00 0.00 -0.20 0.00 0.00 -0.02 0.00 0.00 0.13 0.00 0.00 -0.17 0.00 0.00 -0.11 0.00 0.00 0.17 0.00 0.00 -0.33 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