Gaussian 09 GINC-KIMIK2131 CBGUSER 000035682 EM64L-G09RevD.01 5-May-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 135.52730000000003 0 1 AuxInfo=1/0/N:8,9,5,7,6,3,4,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:16ClOC3C3C3CC3C3C3HHHHHHH/rB:;;s2s3;s3;s1s3;s4;s5;s7s8;s5;s6;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5554.inp" -scrdir="/scratch/" chk=000035682.chk nprocshared=8 mem=31GB #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 000035682 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 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 (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 1 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 6 4 16 4 5 6 7 8 10 11 12 9 13 9 14 15 1.7775 1.3626 0.9725 1.3948 1.3949 1.4931 1.3949 1.3949 1.0868 1.0954 1.0947 1.3949 1.0867 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 2 2 3 3 3 8 1 1 1 3 3 11 4 4 9 5 5 9 7 7 8 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 16 5 6 6 3 7 7 8 10 10 3 11 12 11 12 12 9 13 13 9 14 14 8 15 15 109.0513 120.0023 120.7311 119.2666 120.7647 119.2344 120.0008 119.9969 120.787 119.216 110.6464 107.8208 108.3432 111.0759 112.0387 106.7296 120.0015 120.7921 119.2064 120.002 120.0094 119.9886 119.9964 120.0132 119.9903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 5 5 6 6 4 4 6 6 4 4 4 5 5 5 2 2 3 3 3 3 10 10 4 4 13 13 5 5 14 14 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 3 7 2 7 2 7 8 10 8 10 1 11 12 1 11 12 9 13 9 13 9 14 9 14 8 15 8 15 7 15 7 15 -179.9982 -0.005 179.995 0.0018 -0.0113 179.9955 -0.0018 179.8992 -179.9956 -0.0946 -89.9942 150.2897 31.0267 89.9996 -29.7166 -148.9795 -179.9891 0.0153 0.0042 -179.9915 -0.0042 179.9744 -179.9068 0.0717 -0.0102 -179.9954 179.9855 0.0003 0.0102 179.9954 -179.9683 0.0169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 100 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 16 16 16 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= 2628 NPrTT= 13089 LenC2= 2512 LenP2D= 9078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 7.11D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00651 0.01620 0.02122 0.02155 0.02156 0.02157 0.02157 0.02157 0.02159 0.02169 0.02174 0.04842 0.07356 0.13914 0.15724 0.16000 0.16007 0.16011 0.16032 0.16517 0.18515 0.21682 0.22182 0.22931 0.23170 0.25049 0.25389 0.33743 0.34248 0.34438 0.35134 0.35251 0.35276 0.35744 0.41798 0.42520 0.43873 0.46485 0.47205 0.48877 0.52298 0.53851 RFO step: Lambda=-2.93910693D-07. 1 2 3 0.00159834 0.00000220 0.00000000 0.00000230 0.00000089 0.00000089 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.64789 2.65431 1.86874 2.68993 2.67801 2.82283 2.67289 2.66685 2.07185 2.07611 2.07280 2.66759 2.07452 2.67264 2.06819 2.06993 1.93947 2.05917 2.10519 2.11882 2.03647 2.13309 2.11358 2.12153 2.06761 2.09402 1.94317 1.80221 1.80500 1.97203 1.97304 1.95362 2.08861 2.09784 2.09674 2.08488 2.09901 2.09929 2.09860 2.08609 2.09850 3.11359 -0.03820 3.13221 0.00069 -0.01251 3.13915 0.00015 3.13322 -3.13829 -0.00522 -1.61513 2.64925 0.40785 1.52323 -0.49558 -2.73698 -3.13422 0.00824 -0.00327 3.13919 0.00158 3.14089 -3.13135 0.00796 0.00501 -3.13859 -3.13744 0.00214 -0.00418 3.13944 3.13970 0.00013 -0.00001 -0.00022 0.00000 -0.00002 0.00008 0.00010 0.00021 0.00003 0.00001 0.00003 0.00002 -0.00003 0.00004 0.00011 0.00002 0.00002 0.00007 0.00004 -0.00002 -0.00002 0.00002 0.00006 -0.00007 0.00002 -0.00003 0.00001 0.00004 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00005 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00001 -0.00002 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00048 -0.00006 -0.00017 0.00009 0.00009 0.00028 -0.00001 -0.00004 0.00011 0.00011 -0.00002 0.00008 0.00016 0.00005 -0.00001 0.00074 0.00037 -0.00010 -0.00027 0.00051 -0.00011 -0.00040 -0.00010 0.00021 -0.00011 -0.00004 0.00015 0.00023 0.00014 0.00015 -0.00063 0.00021 0.00000 -0.00021 -0.00005 0.00001 0.00005 -0.00003 0.00007 -0.00005 -0.00047 -0.00026 0.00023 0.00002 -0.00008 -0.00029 -0.00007 -0.00003 0.00025 0.00029 -0.00114 -0.00139 -0.00078 -0.00146 -0.00171 -0.00110 -0.00020 -0.00018 0.00002 0.00004 0.00006 -0.00008 0.00002 -0.00013 -0.00002 0.00009 -0.00004 0.00007 -0.00002 -0.00013 0.00013 0.00002 0.00001 -0.00034 -0.00005 -0.00002 0.00007 0.00022 0.00027 0.00003 0.00001 -0.00002 -0.00004 -0.00015 0.00002 0.00010 -0.00001 0.00005 -0.00027 -0.00007 0.00002 0.00005 -0.00020 0.00026 -0.00006 0.00013 -0.00028 0.00016 0.00021 0.00002 0.00008 -0.00004 -0.00021 -0.00001 0.00010 -0.00015 0.00005 -0.00006 0.00011 -0.00006 -0.00003 0.00001 0.00002 -0.00010 -0.00063 -0.00045 0.00007 -0.00034 0.00018 0.00022 0.00001 0.00011 -0.00010 -0.00208 -0.00222 -0.00198 -0.00197 -0.00211 -0.00187 0.00030 0.00023 -0.00025 -0.00032 -0.00032 -0.00005 -0.00011 0.00016 0.00015 -0.00003 0.00022 0.00003 0.00013 0.00032 -0.00014 0.00005 -0.00001 -0.00082 -0.00010 -0.00020 0.00015 0.00031 0.00055 0.00002 -0.00003 0.00009 0.00007 -0.00016 0.00011 0.00026 0.00004 0.00004 0.00047 0.00030 -0.00008 -0.00021 0.00031 0.00015 -0.00046 0.00002 -0.00007 0.00005 0.00017 0.00017 0.00031 0.00010 -0.00006 -0.00064 0.00031 -0.00015 -0.00016 -0.00011 0.00012 -0.00001 -0.00006 0.00009 -0.00003 -0.00057 -0.00089 -0.00022 0.00010 -0.00042 -0.00010 0.00015 -0.00001 0.00035 0.00019 -0.00322 -0.00361 -0.00276 -0.00342 -0.00381 -0.00296 0.00010 0.00005 -0.00024 -0.00029 -0.00026 -0.00014 -0.00009 0.00003 0.00013 0.00006 0.00018 0.00011 0.00011 0.00019 -0.00001 0.00007 3.64788 2.65349 1.86863 2.68973 2.67817 2.82314 2.67345 2.66688 2.07183 2.07620 2.07287 2.66743 2.07463 2.67289 2.06823 2.06997 1.93993 2.05947 2.10511 2.11861 2.03678 2.13324 2.11312 2.12155 2.06754 2.09407 1.94333 1.80238 1.80531 1.97213 1.97299 1.95298 2.08892 2.09769 2.09658 2.08477 2.09913 2.09929 2.09854 2.08618 2.09847 3.11302 -0.03909 3.13199 0.00079 -0.01293 3.13905 0.00031 3.13320 -3.13793 -0.00504 -1.61835 2.64564 0.40509 1.51980 -0.49940 -2.73995 -3.13413 0.00828 -0.00351 3.13890 0.00133 3.14075 -3.13144 0.00799 0.00514 -3.13853 -3.13726 0.00225 -0.00406 3.13962 3.13969 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000046 0.009344 0.001598 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.264343e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 6 4 16 4 5 6 7 8 10 11 12 9 13 9 14 15 1.9304 1.4046 0.9889 1.4234 1.4171 1.4938 1.4144 1.4112 1.0964 1.0986 1.0969 1.4116 1.0978 1.4143 1.0944 1.0954 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 4 4 4 5 2 2 3 3 3 8 1 1 1 3 3 11 4 4 9 5 5 9 7 7 8 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 16 5 6 6 3 7 7 8 10 10 3 11 12 11 12 12 9 13 13 9 14 14 8 15 15 111.1232 117.9817 120.6185 121.3995 116.6812 122.2172 121.099 121.5545 118.4652 119.9785 111.3353 103.2588 103.4188 112.9889 113.0471 111.9343 119.6683 120.1971 120.1346 119.455 120.2642 120.2806 120.2409 119.524 120.2351 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 5 5 6 6 4 4 6 6 4 4 4 5 5 5 2 2 3 3 3 3 10 10 4 4 13 13 5 5 14 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 3 7 2 7 2 7 8 10 8 10 1 11 12 1 11 12 9 13 9 13 9 14 9 14 8 15 8 15 7 15 7 178.3955 -2.1888 179.4622 0.0395 -0.717 179.8603 0.0088 179.5201 -179.8105 -0.2992 -92.5402 151.7907 23.3679 87.2744 -28.3948 -156.8176 -179.5776 0.4719 -0.1873 179.8622 0.0908 179.9599 -179.4132 0.4558 0.2872 -179.8279 -179.7622 0.1227 -0.2395 179.8765 179.8915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 135.52730000000003 AuxInfo=1/0/N:8,9,5,7,6,3,4,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:16ClOC3C3C3CC3C3C3HHHHHHH/rB:;;s2s3;s3;s1s3;s4;s5;s7s8;s5;s6;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 3.642984 0.000000 2.694496 2.397108 0.000000 3.496713 1.362559 1.394760 0.000000 3.478115 3.665878 1.394924 2.415965 0.000000 1.777488 2.856927 1.493082 2.510577 2.492289 0.000000 4.693770 2.378825 2.415930 1.394904 2.789740 3.789385 0.000000 4.679931 4.152216 2.416024 2.789739 1.394904 3.777292 2.415965 0.000000 5.183587 3.653940 2.789780 2.416053 2.416044 4.282783 1.394893 1.394874 0.000000 3.539087 4.555526 2.163081 3.406081 1.086811 2.706389 3.876477 2.146356 3.395584 0.000000 2.356060 3.852484 2.146014 3.371820 2.639024 1.095368 4.526915 4.011013 4.780450 2.445358 0.000000 2.362750 2.543777 2.157387 2.688601 3.363501 1.094710 4.057328 4.532822 4.808442 3.690517 1.757430 0.000000 5.495733 2.629088 3.405937 2.162983 3.876318 4.671153 1.086652 3.395314 2.146111 4.962997 5.481379 4.772643 0.000000 5.465972 5.238240 3.400272 3.875771 2.154197 4.645286 3.400075 1.086033 2.153949 2.468565 4.704898 5.471886 4.289896 0.000000 6.221927 4.530138 3.875832 3.400328 3.400164 5.368826 2.154244 2.153983 1.086052 4.290183 5.845123 5.875369 2.468389 2.480569 0.000000 4.530023 0.972544 3.195857 1.915074 4.330990 3.819603 2.379987 4.555689 3.769352 5.304289 4.802108 3.491314 2.200519 5.622723 4.469177 0.000000 2.4034158 1.0065569 0.7785668 -9.91199 -9.91082 -9.90975 -9.90217 -9.15865 -6.98427 -6.97039 -6.97024 -1.00191 -0.80489 -0.77616 -0.69903 -0.68416 -0.60755 -0.58414 -0.53869 -0.50601 -0.45257 -0.44281 -0.40583 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0.30628 0.02285 -0.02227 -0.01684 0.01555 -0.01186 -0.02280 0.03816 -0.05558 -0.01865 -0.06790 -0.01863 -0.01032 0.00260 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74381 1.22406 0.97367 1.01221 1.08050 0.92225 1.79730 1.80292 1.78853 0.22813 0.22751 0.22841 0.84999 0.92364 0.74379 0.86331 0.96127 0.64446 1.13222 0.85951 0.94591 0.88140 1.19252 0.99004 1.30529 0.40337 0.19145 0.51035 1.17428 0.81401 0.75291 0.32845 0.89564 0.91526 0.82370 -0.16714 -0.14375 0.21838 1.17437 0.81389 0.77699 0.28852 0.90641 0.84153 0.82398 0.00729 -0.01531 0.18007 1.17438 0.81403 0.75666 0.52009 0.92468 0.93601 0.76549 0.05054 0.15332 0.23488 1.17425 0.81411 0.72075 0.88047 0.86735 0.99442 0.81619 0.11430 0.31304 0.11286 1.17428 0.81411 0.74687 0.51574 0.90600 0.93533 0.81885 0.05736 0.18427 0.26862 1.17435 0.81416 0.75285 0.50533 0.91936 0.93238 0.78494 0.04091 0.09423 0.23264 1.17439 0.81413 0.75809 0.50384 0.93908 0.91742 0.76362 0.14367 -0.03244 0.22821 0.51916 0.23391 0.51392 0.21990 0.51062 0.19588 0.51859 0.26032 0.51990 0.24538 0.51993 0.24596 0.49165 0.14716 -2.8638 1.0735 1.1278 3.2597 -61.8492 -49.3765 -62.0399 -2.4378 5.3509 -2.5957 -4.0940 8.3787 -4.2846 -2.4378 5.3509 -2.5957 -90.8056 32.0555 15.6158 -31.9364 4.1714 9.7433 -13.3724 4.9775 4.1842 -1.8530 -1270.5891 -396.2382 -155.2898 51.5304 71.0098 24.3586 -20.0768 33.7255 -4.4546 -291.8692 -234.8772 -116.1704 -5.9685 17.9903 8.9249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.52730000000003 AuxInfo=1/0/N:8,9,5,7,6,3,4,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:16ClOC3C3C3CC3C3C3HHHHHHH/rB:;;s2s3;s3;s1s3;s4;s5;s7s8;s5;s6;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 3.760640 0.000000 2.838304 2.407209 0.000000 3.669021 1.404601 1.423449 0.000000 3.619438 3.698075 1.417144 2.434632 0.000000 1.930381 2.815170 1.493777 2.534467 2.538796 0.000000 4.872962 2.468174 2.471178 1.414434 2.819228 3.837913 0.000000 4.834102 4.227794 2.468412 2.824052 1.411239 3.840099 2.450290 0.000000 5.352261 3.744695 2.848411 2.443344 2.440240 4.342166 1.411630 1.414298 0.000000 3.631210 4.570154 2.165970 3.425148 1.096377 2.735729 3.915572 2.177127 3.435697 0.000000 2.430258 3.828892 2.172611 3.423169 2.723155 1.098629 4.611058 4.113942 4.881186 2.509900 0.000000 2.431515 2.430934 2.171960 2.694847 3.436606 1.096878 4.094307 4.618808 4.874901 3.760291 1.819454 0.000000 5.673472 2.725987 3.463921 2.183519 3.917015 4.716715 1.097788 3.445317 2.180323 5.013356 5.562725 4.793739 0.000000 5.609971 5.322103 3.456711 3.918487 2.178583 4.716185 3.442757 1.094439 2.181515 2.510670 4.817424 5.572996 4.350475 0.000000 6.393798 4.634552 3.943760 3.433991 3.435998 5.437502 2.171740 2.181791 1.095360 4.345531 5.958534 5.949731 2.502539 2.517721 0.000000 4.638310 0.988893 3.251893 1.987947 4.418784 3.800982 2.530273 4.699377 3.931233 5.375068 4.809548 3.387479 2.363223 5.779758 4.649105 0.000000 2.3157606 0.9420627 0.7382623 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2628 NPrTT= 13089 LenC2= 2510 LenP2D= 8998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 7.81D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -805.528221733148 -805.574765364079 -0.046543630931 -805.667564412709 -0.092799048630 -805.666871305169 0.000693107540 -805.677439178494 -0.010567873325 -805.677716917970 -0.000277739476 -805.677724348359 -0.000007430389 -805.677728771937 -0.000004423578 -805.677798007215 -0.000069235278 -805.677798176504 -0.000000169289 -805.677798106169 0.000000070335 -805.677798250706 -0.000000144537 -805.677798252733 -0.000000002027 -805.677798252849 -0.000000000116 -805.677798252849 0.000000000001 -805.677798252847 0.000000000002 -805.677798253 16 8.033074640300e+02 -2.876894423270e+03 7.791867441862e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21033596. IVT= 57782 IEndB= 57782 NGot= 4160749568 MDV= 4140666831 LenX= 4140666831 LenY= 4140653846 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12671178e+00 4.22347616e-01 4.43721558e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.029301238 -0.004854562 -0.037467997 0.029319430 0.011086031 0.006038897 0.020915722 -0.005786922 0.010254953 -0.016931496 -0.006221894 -0.003731286 -0.006254393 -0.004618364 -0.000491325 -0.016410933 0.005812036 0.036837425 -0.012964779 0.000602080 -0.002838049 -0.007788625 -0.013747074 -0.000719477 -0.009162349 0.002517359 -0.002384676 0.005186173 -0.003811295 0.001391074 0.000019320 -0.005108299 0.000129574 0.001170425 0.005382480 -0.001719674 -0.002463495 0.008066460 -0.001213329 -0.003655407 -0.005054168 -0.000265009 -0.006124913 0.000900103 -0.001393929 -0.004155916 0.014836028 -0.002427170 0.037467997 0.012043081 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -805.689974434418 -805.689991085376 -0.000016650959 -805.689988831873 0.000002253503 -805.689992322504 -0.000003490631 -805.689992377960 -0.000000055456 -805.689992386873 -0.000000008913 -805.689992387914 -0.000000001041 -805.689992387937 -0.000000000023 -805.689992387951 -0.000000000014 -805.689992388 9 8.026478291425e+02 -2.853157641619e+03 7.677890493499e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21032797. IVT= 57782 IEndB= 57782 NGot= 4160749568 MDV= 4140666831 LenX= 4140666831 LenY= 4140653846 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.10876 -0.45304 -0.57397 -0.30765 -0.43957 -0.26164 0.13224 -0.34959 0.00146 0.32666 0.00200 0.02760 0.01212 0.00533 -0.00858 -0.01798 0.04019 -0.05335 -0.02305 -0.05909 -0.01977 -0.00696 0.00052 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74383 1.22403 0.97404 1.01252 1.07941 0.93373 1.79609 1.80244 1.78863 0.22876 0.22802 0.22913 0.82815 0.91201 0.73581 0.88579 0.98328 0.71274 1.13230 0.85945 0.94750 0.89894 1.17676 0.97954 1.30098 0.41810 0.20570 0.51711 1.17433 0.81405 0.75418 0.35797 0.88823 0.90339 0.81740 -0.17593 -0.16420 0.21870 1.17447 0.81391 0.77533 0.34893 0.89051 0.82073 0.81085 0.00761 -0.00730 0.19042 1.17442 0.81406 0.75675 0.54099 0.91599 0.92912 0.75645 0.05322 0.14669 0.23384 1.17442 0.81408 0.72677 0.87922 0.84843 0.98989 0.75899 0.11593 0.29490 0.14303 1.17433 0.81416 0.74630 0.52582 0.89189 0.93040 0.81310 0.05368 0.16354 0.26694 1.17438 0.81420 0.75266 0.52023 0.90946 0.92540 0.78068 0.04568 0.09223 0.23450 1.17444 0.81416 0.75866 0.52080 0.93173 0.90780 0.75679 0.14006 -0.03707 0.23081 0.51489 0.24513 0.51085 0.22705 0.50727 0.19794 0.51279 0.26585 0.51518 0.25261 0.51535 0.25383 0.48270 0.15524 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O C C C C C C C H H H H H H H -0.098419 -0.436378 0.411877 0.174530 -0.321529 -0.745662 -0.380145 -0.249435 -0.198168 0.239978 0.262108 0.294790 0.221360 0.232210 0.230821 0.362063 0.00000 -1.32946317e+00 5.12231231e-01 5.08203061e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3792 1.3020 1.2917 3.8448 -63.0699 -48.5777 -62.6021 -1.3817 6.1669 -2.8751 -4.9867 9.5056 -4.5189 -1.3817 6.1669 -2.8751 -100.5595 37.8568 16.2993 -31.9578 6.4270 11.1683 -14.5747 5.5980 4.5223 -2.5540 -1361.4240 -395.8820 -168.2005 61.6790 85.2594 35.8725 -25.7679 41.0716 -10.5263 -305.5261 -250.9045 -120.8226 -8.7841 21.1531 9.8916 0 -805.6899924 7.177E-9 9.618E-5 -3.7074834,7.0671701,-3.3596867,-1.0272486,4.5849595,-2.137596 C01 [X(C7H7Cl1O1)] -1.3294632 0.5122312 0.5082031 @ -0.000002377 -0.000007619 0.000008220 -0.000171061 -0.000187643 0.000002477 -0.000120193 0.000071869 0.000005201 0.000399555 0.000245273 0.000077663 -0.000021254 -0.000050813 -0.000020349 0.000114131 -0.000035059 -0.000120231 -0.000198280 -0.000141975 -0.000021758 0.000018241 -0.000105899 0.000002592 -0.000018727 0.000145628 -0.000015001 0.000017690 -0.000000104 -0.000004804 0.000000658 0.000006031 0.000054589 -0.000002934 0.000011159 0.000026682 -0.000010148 0.000040854 0.000008424 -0.000016543 -0.000010339 -0.000009005 -0.000022798 0.000000573 -0.000000974 0.000034038 0.000018064 0.000006274 135.52730000000003 AuxInfo=1/0/N:8,9,5,7,6,3,4,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:16ClOC3C3C3CC3C3C3HHHHHHH/rB:;;s2s3;s3;s1s3;s4;s5;s7s8;s5;s6;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000035682 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H7ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 135.52730000000003 0 1 AuxInfo=1/0/N:8,9,5,7,6,3,4,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:16ClOC3C3C3CC3C3C3HHHHHHH/rB:;;s2s3;s3;s1s3;s4;s5;s7s8;s5;s6;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6259.inp" -scrdir="/scratch/" chk=000035682-Freq.chk nprocshared=8 mem=31GB #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 000035682 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 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 (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| 0.000401 0.000107 0.006588 0.001474 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.279877e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 477.0307636853 112 256 112 37 37 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.52730000000003 AuxInfo=1/0/N:8,9,5,7,6,3,4,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:16ClOC3C3C3CC3C3C3HHHHHHH/rB:;;s2s3;s3;s1s3;s4;s5;s7s8;s5;s6;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 3.760640 0.000000 2.838304 2.407209 0.000000 3.669022 1.404601 1.423449 0.000000 3.619438 3.698076 1.417144 2.434633 0.000000 1.930381 2.815170 1.493777 2.534467 2.538796 0.000000 4.872962 2.468174 2.471178 1.414434 2.819228 3.837913 0.000000 4.834102 4.227794 2.468411 2.824052 1.411238 3.840099 2.450290 0.000000 5.352261 3.744695 2.848411 2.443344 2.440240 4.342166 1.411630 1.414298 0.000000 3.631210 4.570153 2.165969 3.425148 1.096376 2.735728 3.915571 2.177126 3.435696 0.000000 2.430259 3.828891 2.172610 3.423169 2.723155 1.098629 4.611058 4.113941 4.881185 2.509900 0.000000 2.431515 2.430934 2.171960 2.694848 3.436606 1.096878 4.094307 4.618808 4.874901 3.760290 1.819453 0.000000 5.673472 2.725988 3.463921 2.183519 3.917014 4.716715 1.097788 3.445316 2.180323 5.013355 5.562725 4.793739 0.000000 5.609971 5.322103 3.456711 3.918487 2.178583 4.716184 3.442757 1.094439 2.181515 2.510670 4.817424 5.572996 4.350475 0.000000 6.393798 4.634553 3.943760 3.433991 3.435998 5.437501 2.171739 2.181791 1.095361 4.345531 5.958534 5.949731 2.502539 2.517720 0.000000 4.638310 0.988893 3.251893 1.987947 4.418784 3.800982 2.530273 4.699377 3.931233 5.375067 4.809548 3.387480 2.363223 5.779758 4.649105 0.000000 C7H7ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.52730000000003 AuxInfo=1/0/N:8,9,5,7,6,3,4,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:16ClOC3C3C3CC3C3C3HHHHHHH/rB:;;s2s3;s3;s1s3;s4;s5;s7s8;s5;s6;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;; 2.3157604 0.9420627 0.7382623 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= 2628 NPrTT= 13089 LenC2= 2510 LenP2D= 8998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 7.81D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -805.551242131784 -805.586747494832 -0.035505363048 -805.678200060140 -0.091452565307 -805.678876702813 -0.000676642673 -805.689511417983 -0.010634715170 -805.689954910597 -0.000443492615 -805.689965861471 -0.000010950873 -805.689971948119 -0.000006086649 -805.690015691550 -0.000043743431 -805.690015719677 -0.000000028127 -805.690015710666 0.000000009011 -805.690015814690 -0.000000104023 -805.690015817012 -0.000000002323 -805.690015817117 -0.000000000104 -805.690015817127 -0.000000000010 -805.690015817117 0.000000000010 -805.690015817 16 8.026477022081e+02 -2.853157338386e+03 7.677888566755e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21032981. IVT= 57966 IEndB= 57966 NGot= 4160749568 MDV= 4140666647 LenX= 4140666647 LenY= 4140653662 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= 6328 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 4160749292 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21024100. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.44D-15 1.96D-09 XBig12= 2.47D+02 8.68D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.44D-15 1.96D-09 XBig12= 4.43D+01 1.10D+00. 48 vectors produced by pass 2 Test12= 5.44D-15 1.96D-09 XBig12= 2.31D-01 6.57D-02. 48 vectors produced by pass 3 Test12= 5.44D-15 1.96D-09 XBig12= 8.68D-05 1.02D-03. 32 vectors produced by pass 4 Test12= 5.44D-15 1.96D-09 XBig12= 2.38D-08 1.97D-05. 5 vectors produced by pass 5 Test12= 5.44D-15 1.96D-09 XBig12= 2.61D-12 1.53D-07. 1 vectors produced by pass 6 Test12= 5.44D-15 1.96D-09 XBig12= 6.07D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 230 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.685 1.945 92.130 5.810 -3.177 51.311 215.590 7.737 187.075 14.961 -7.350 86.231 (Enter /mnt/data/applications/G09/g09/l716.exe) PT253.700S Fri May 5 11:42:18 2017 -100.66863 -18.80545 -9.98188 -9.95062 -9.92711 -9.92232 -9.92126 -9.91873 -9.91236 -9.14708 -6.97289 -6.95931 -6.95912 -0.98403 -0.79220 -0.74924 -0.69499 -0.68350 -0.61194 -0.57961 -0.53820 -0.50169 -0.45099 -0.44001 -0.40392 -0.38919 -0.38009 -0.37483 -0.34911 -0.34279 -0.32340 -0.30902 -0.30138 -0.24357 -0.23606 -0.23141 -0.20852 -0.07047 -0.04000 0.00015 0.02216 0.07920 0.09568 0.12194 0.12446 0.13234 0.14845 0.16116 0.16557 0.18349 0.22192 0.23041 0.24910 0.25888 0.26479 0.28107 0.30460 0.32485 0.33949 0.35204 0.35794 0.36286 0.36763 0.38329 0.39239 0.39936 0.41567 0.42621 0.44436 0.48130 0.49475 0.51196 0.53275 0.60336 0.60972 0.63222 0.63984 0.68897 0.69476 0.70456 0.71485 0.73920 0.75804 0.82793 0.88711 0.90593 0.92437 0.94890 0.97307 1.00877 1.07261 1.09495 1.12632 1.13327 1.17784 1.25166 1.29160 1.44092 1.70496 5.92294 5.92510 5.94203 8.66895 22.26224 22.51110 22.55837 22.58836 22.64141 22.66258 22.76273 41.50604 217.54020 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O C C C C C C C H H H H H H H -0.098367 -0.436397 0.411932 0.174600 -0.321575 -0.745727 -0.380259 -0.249480 -0.198153 0.240002 0.262133 0.294813 0.221384 0.232223 0.230812 0.362060 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl O C C C C C C C -0.098367 -0.074337 0.411932 0.174600 -0.081573 -0.188781 -0.158875 -0.017258 0.032660 0.00000 -1.41130706e+00 3.83195286e-01 3.85786983e-01 1.14685325e+02 1.94521116e+00 9.21302168e+01 5.81001420e+00 -3.17662359e+00 5.13112298e+01 -8.0632 -5.2225 0.0017 0.0019 0.0021 7.8522 46.4734 97.3052 187.9430 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 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 46.1819 97.3001 187.9426 284.4120 298.2793 359.8614 414.2278 453.1582 514.2072 529.4134 576.6912 611.4666 737.9382 753.4062 759.1151 836.1470 849.1206 902.6832 939.3558 976.1337 1037.6963 1073.0648 1123.6267 1160.0220 1173.6610 1228.8317 1243.6882 1255.9570 1310.5485 1395.0153 1440.7976 1454.3705 1495.0753 1605.0618 1615.0266 3077.8954 3117.1598 3132.1164 3146.9392 3166.6283 3170.1137 3588.8346 5.8251 6.8694 5.8641 3.3822 3.3673 1.1360 3.3942 3.6462 4.7025 5.1808 6.6163 4.7492 4.2227 2.2424 1.7636 3.5255 1.6558 1.6377 1.3826 1.3218 2.1405 2.0162 1.1418 1.1826 1.0528 2.2889 1.7765 1.6255 1.3633 7.5187 2.1249 1.2322 2.6294 6.4212 6.7659 1.0580 1.0884 1.0885 1.0932 1.1109 1.1004 1.0661 0.0073 0.0383 0.1220 0.1612 0.1765 0.0867 0.3431 0.4412 0.7326 0.8555 1.2964 1.0462 1.3548 0.7499 0.5988 1.4522 0.7034 0.7863 0.7188 0.7421 1.3580 1.3678 0.8493 0.9376 0.8544 2.0364 1.6190 1.5107 1.3796 8.6209 2.5989 1.5356 3.4628 9.7466 10.3977 5.9055 6.2311 6.2915 6.3786 6.5631 6.5153 8.0905 0.7240 3.2171 1.8617 7.0152 7.2494 133.8181 3.6237 5.2767 14.2541 34.1417 17.6675 49.1851 5.3195 49.4269 48.3275 24.8856 3.5743 10.2243 1.4005 0.0264 2.9184 91.9031 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