Gaussian 09 GINC-KIMIK2132 CBGUSER 000074374 EM64L-G09RevD.01 6-Jun-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 163.5374 0 1 AuxInfo=1/0/N:11,9,8,7,6,5,4,10,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2;;s4s5;s4;s5;s7s8;s1s3s5;s2;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29147.inp" -scrdir="/scratch/" chk=000074374.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 000074374 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 4 5 5 5 6 7 7 8 8 9 11 11 11 10 4 11 10 6 7 6 8 10 12 9 13 9 14 15 16 17 18 1.7728 1.361 1.4268 1.2489 1.3948 1.3949 1.3949 1.3949 1.4543 1.0873 1.3948 1.0847 1.3949 1.085 1.0862 1.0954 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 6 6 6 8 4 4 5 4 4 9 5 5 9 7 7 8 1 1 3 2 2 2 16 16 17 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 6 7 7 8 10 10 5 12 12 9 13 13 9 14 14 8 15 15 3 5 5 16 17 18 17 18 18 117.0751 120.0122 119.9882 119.9996 119.9989 120.0188 119.9823 120.0015 118.7783 121.2202 120.0047 123.8483 116.147 120.0019 122.7563 117.2419 119.9935 120.0243 119.9822 119.6956 121.2959 119.0085 111.5561 111.5558 107.1647 112.269 106.9683 106.9722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 4 4 4 2 2 7 7 2 2 6 6 8 8 10 10 6 6 10 10 6 6 8 8 4 4 13 13 5 5 14 14 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 4 4 11 11 11 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 6 7 16 17 18 5 12 5 12 9 13 9 13 4 12 4 12 9 14 9 14 1 3 1 3 8 15 8 15 7 15 7 15 179.9956 0.0001 63.226 -63.226 179.9977 -179.9907 0.0055 0.0047 -179.999 179.9955 -0.0081 0.0 179.9964 -0.0047 179.9991 -179.9905 0.0133 0.0 179.9941 179.9858 -0.0201 179.9016 -0.019 -0.0842 179.9953 -0.0047 179.9953 179.9986 -0.0014 0.0047 -179.9953 -179.9897 0.0103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18017 LenC2= 3297 LenP2D= 11562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 6.20D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01337 0.01370 0.01916 0.02153 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02166 0.02207 0.07349 0.09294 0.09927 0.10740 0.14826 0.16000 0.16000 0.16000 0.16046 0.16141 0.16402 0.21568 0.22720 0.23576 0.23714 0.25011 0.25232 0.25520 0.30987 0.34117 0.34205 0.34433 0.35151 0.35266 0.35433 0.35842 0.37851 0.41489 0.42326 0.43362 0.46421 0.46461 0.46805 0.52398 0.56191 0.84590 RFO step: Lambda=-3.52390903D-06. 1 2 0.00075528 0.00000043 0.00000050 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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 3.62786 2.64359 2.77397 2.32324 2.67021 2.68153 2.68025 2.68463 2.80403 2.06680 2.67192 2.06652 2.65835 2.06366 2.06901 2.09177 2.09177 2.07661 2.05548 2.01019 2.17663 2.09637 2.10117 2.02857 2.15344 2.09105 2.08625 2.10588 2.08398 2.11235 2.08686 2.07855 2.09181 2.11282 2.11525 2.07963 2.08831 2.05910 1.99266 2.23143 1.94171 1.94171 1.82986 1.91804 1.91535 1.91535 3.14158 -0.00001 1.07243 -1.07241 -3.14158 3.14159 -0.00002 0.00000 3.14157 -3.14159 0.00000 0.00000 -3.14159 -0.00001 -3.14158 3.14156 -0.00002 0.00002 -3.14157 -3.14155 0.00005 3.14096 0.00034 -0.00066 -3.14128 0.00001 -3.14159 -3.14159 0.00000 -0.00002 3.14158 3.14157 -0.00001 0.00059 -0.00041 -0.00023 0.00057 0.00018 0.00040 0.00026 0.00047 0.00001 0.00012 0.00042 0.00022 0.00043 0.00012 0.00005 0.00010 0.00010 0.00024 0.00018 0.00000 0.00003 -0.00003 -0.00002 -0.00002 0.00004 0.00011 -0.00005 -0.00006 0.00002 -0.00003 0.00001 -0.00004 0.00008 -0.00004 -0.00004 0.00005 -0.00001 -0.00025 0.00005 0.00021 0.00001 0.00001 0.00024 -0.00009 -0.00008 -0.00008 0.00000 0.00000 -0.00005 0.00005 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 0.00003 -0.00003 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00145 -0.00014 -0.00007 -0.00008 -0.00016 -0.00011 -0.00006 -0.00026 -0.00055 -0.00005 -0.00012 -0.00010 -0.00001 -0.00006 -0.00008 -0.00017 -0.00017 -0.00002 0.00023 0.00016 -0.00010 -0.00006 -0.00005 0.00035 -0.00031 0.00003 -0.00018 0.00014 0.00011 0.00046 -0.00057 0.00012 0.00010 -0.00022 -0.00017 0.00008 0.00008 -0.00048 0.00018 0.00031 -0.00004 -0.00004 -0.00022 0.00064 -0.00020 -0.00020 0.00000 0.00000 0.00039 -0.00039 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00048 -0.00047 0.00047 -0.00048 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00376 -0.00067 -0.00020 0.00026 0.00038 0.00074 0.00057 0.00101 -0.00013 0.00034 0.00090 0.00061 0.00081 0.00029 0.00014 0.00029 0.00030 0.00063 0.00015 0.00015 -0.00001 -0.00014 -0.00001 -0.00045 0.00046 0.00027 -0.00012 -0.00015 0.00006 -0.00042 0.00036 -0.00021 0.00025 -0.00004 0.00003 0.00017 -0.00020 -0.00121 -0.00017 0.00139 -0.00012 -0.00012 0.00179 -0.00095 -0.00024 -0.00024 0.00000 0.00000 -0.00070 0.00070 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00009 0.00017 -0.00007 0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00521 -0.00081 -0.00026 0.00018 0.00022 0.00063 0.00051 0.00075 -0.00067 0.00028 0.00078 0.00051 0.00080 0.00024 0.00006 0.00012 0.00012 0.00062 0.00038 0.00030 -0.00011 -0.00020 -0.00005 -0.00009 0.00015 0.00031 -0.00030 -0.00001 0.00017 0.00004 -0.00021 -0.00009 0.00035 -0.00026 -0.00014 0.00025 -0.00012 -0.00170 0.00001 0.00169 -0.00016 -0.00016 0.00157 -0.00031 -0.00044 -0.00044 0.00000 0.00000 -0.00031 0.00032 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00039 -0.00030 0.00040 -0.00029 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 3.63307 2.64278 2.77370 2.32342 2.67044 2.68215 2.68076 2.68538 2.80336 2.06708 2.67270 2.06702 2.65916 2.06390 2.06907 2.09189 2.09189 2.07723 2.05585 2.01049 2.17652 2.09617 2.10112 2.02848 2.15359 2.09136 2.08595 2.10587 2.08415 2.11239 2.08665 2.07846 2.09216 2.11257 2.11511 2.07988 2.08819 2.05740 1.99266 2.23313 1.94155 1.94155 1.83142 1.91773 1.91491 1.91491 3.14158 0.00000 1.07212 -1.07210 -3.14158 3.14159 -0.00001 -0.00001 3.14158 -3.14159 0.00000 0.00001 -3.14159 0.00000 -3.14159 3.14158 -0.00001 0.00001 -3.14159 -3.14157 0.00002 3.14134 0.00004 -0.00026 -3.14157 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000588 0.000165 0.004070 0.000755 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.420719e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 4 5 5 5 6 7 7 8 8 9 11 11 11 10 4 11 10 6 7 6 8 10 12 9 13 9 14 15 16 17 18 1.9198 1.3989 1.4679 1.2294 1.413 1.419 1.4183 1.4206 1.4838 1.0937 1.4139 1.0936 1.4067 1.092 1.0949 1.1069 1.1069 1.0989 -DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002 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 4 2 2 6 6 6 8 4 4 5 4 4 9 5 5 9 7 7 8 1 1 3 2 2 2 16 16 17 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 6 7 7 8 10 10 5 12 12 9 13 13 9 14 14 8 15 15 3 5 5 16 17 18 17 18 18 117.7701 115.1754 124.7114 120.1131 120.3883 116.2287 123.383 119.8086 119.5334 120.658 119.403 121.0289 119.5681 119.0922 119.8519 121.0558 121.1948 119.1541 119.6511 117.9775 114.1708 127.8516 111.2517 111.2517 104.8431 109.8958 109.7414 109.7412 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 11 11 4 4 4 2 2 7 7 2 2 6 6 8 8 10 10 6 6 10 10 6 6 8 8 4 4 13 13 5 5 14 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 4 4 11 11 11 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 6 7 16 17 18 5 12 5 12 9 13 9 13 4 12 4 12 9 14 9 14 1 3 1 3 8 15 8 15 7 15 7 179.9994 -0.0005 61.4458 -61.4448 -179.9994 179.9999 -0.0011 -0.0002 179.9988 -179.9999 0.0001 0.0002 -179.9998 -0.0004 -179.9994 179.998 -0.001 0.001 -179.9989 -179.9973 0.0027 179.9635 0.0195 -0.0381 -179.9821 0.0004 -179.9999 -179.9996 0.0 -0.001 179.9993 179.999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 163.5374 AuxInfo=1/0/N:11,9,8,7,6,5,4,10,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2;;s4s5;s4;s5;s7s8;s1s3s5;s2;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.459557 0.000000 2.626053 5.003750 0.000000 5.231827 1.361016 4.154160 0.000000 2.817200 3.658532 2.331596 2.415911 0.000000 4.105661 2.386789 2.760213 1.394772 1.394861 0.000000 5.382240 2.386610 4.971303 1.394898 2.789674 2.415920 0.000000 3.087587 4.150720 3.590714 2.789704 1.394898 2.415989 2.415911 0.000000 4.477704 3.658447 4.746870 2.416043 2.416061 2.789796 1.394843 1.394902 0.000000 1.772819 4.854670 1.248865 3.746791 1.454342 2.467895 4.244016 2.467473 3.746647 0.000000 7.606706 1.426838 6.376406 2.378238 4.793181 3.670887 2.708369 4.965271 4.102961 6.107558 0.000000 4.473640 2.608746 2.477046 2.141913 2.167968 1.087299 3.392893 3.409414 3.876917 2.706149 4.026829 0.000000 6.411135 2.693706 6.045405 2.192660 3.872592 3.423101 1.084679 3.371324 2.110820 5.326741 2.408418 4.320235 0.000000 2.658022 5.234765 3.970848 3.873843 2.181946 3.416960 3.379794 1.085042 2.123370 2.730923 6.008556 4.333749 4.229286 0.000000 5.049790 4.537549 5.705082 3.400539 3.400278 3.876012 2.154453 2.154059 1.086217 4.619507 4.728101 4.963120 2.416570 2.434512 0.000000 7.769457 2.093834 6.739793 2.718569 5.013586 4.033083 2.717517 5.013024 4.031714 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-0.11344 -0.03341 0.01764 0.02717 -0.04210 -0.05896 0.00406 -0.01975 -0.01383 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74385 1.22399 0.97493 1.00955 1.09640 0.89968 1.79009 1.79759 1.80027 0.22795 0.22722 0.22770 0.76554 0.86206 0.88923 0.69486 0.82522 0.94221 1.13221 0.85946 0.94010 0.88091 0.97030 1.19331 1.30914 0.10920 0.37312 0.46738 1.13257 0.85910 0.98131 0.86093 1.31419 1.06156 0.98406 0.41708 0.18913 0.34989 1.17438 0.81400 0.77945 0.24626 0.86238 0.89572 0.81573 -0.11494 -0.05152 0.19367 1.17429 0.81395 0.76051 0.35089 0.89080 0.94226 0.81217 -0.22100 -0.24461 0.22929 1.17428 0.81398 0.74925 0.57450 0.90673 0.97030 0.77316 0.11175 0.21199 0.20784 1.17430 0.81408 0.75300 0.51223 0.95499 0.91817 0.78132 0.13004 0.06625 0.27242 1.17433 0.81402 0.75212 0.54261 0.94870 0.93106 0.75719 0.16113 0.04495 0.23357 1.17438 0.81406 0.75518 0.52815 0.92318 0.95060 0.75081 -0.04511 0.15085 0.23299 1.17464 0.81374 0.78845 0.59366 0.89087 0.85998 0.72283 0.08990 0.09458 0.20306 1.17427 0.81430 0.74884 0.68181 0.75075 0.94393 0.97433 0.09038 0.20503 0.17906 0.50808 0.19158 0.51909 0.22028 0.51548 0.22496 0.51967 0.24282 0.51627 0.25787 0.51630 0.25781 0.51549 0.22760 5.0259 3.3572 -0.0003 6.0440 -65.1518 -71.2168 -71.9503 -2.6890 0.0037 -0.0024 4.2878 -1.7772 -2.5107 -2.6890 0.0037 -0.0024 148.9252 7.3090 -0.0310 28.6761 13.0876 -0.0086 18.0219 -8.6164 -0.0095 0.0051 -2398.2081 -543.8463 -80.7929 -18.9108 0.1407 26.0448 -0.0276 0.1192 -0.0086 -547.2705 -438.4854 -116.7077 -0.0056 0.0331 17.0276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:11,9,8,7,6,5,4,10,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2;;s4s5;s4;s5;s7s8;s1s3s5;s2;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.536251 0.000000 2.722397 5.079742 0.000000 5.313635 1.398926 4.293047 0.000000 2.867070 3.687117 2.439665 2.449650 0.000000 4.187389 2.373890 2.880882 1.413017 1.418328 0.000000 5.448006 2.496266 5.123900 1.419003 2.830002 2.454000 0.000000 3.103489 4.235235 3.711128 2.839389 1.420647 2.463420 2.457338 0.000000 4.504559 3.760256 4.875446 2.445972 2.437323 2.822105 1.413920 1.406740 0.000000 1.919779 4.834251 1.229408 3.774646 1.483830 2.464478 4.311863 2.557297 3.824278 0.000000 7.768197 1.467919 6.517210 2.454657 4.902926 3.721269 2.893938 5.145296 4.306814 6.176152 0.000000 4.561676 2.566562 2.573809 2.171720 2.188565 1.093701 3.441749 3.457469 3.915788 2.660579 4.031674 0.000000 6.496340 2.787449 6.199199 2.192988 3.923439 3.450763 1.093553 3.440317 2.172785 5.405406 2.590160 4.352415 0.000000 2.592403 5.326718 4.025056 3.931398 2.180653 3.450082 3.450241 1.092042 2.180931 2.795950 6.217240 4.357462 4.344534 0.000000 5.071290 4.656956 5.839812 3.434686 3.431317 3.916956 2.169385 2.168317 1.094874 4.719396 4.959721 5.010623 2.486926 2.511800 0.000000 7.947240 2.134940 6.906146 2.780430 5.135059 4.092566 2.883240 5.199700 4.235285 6.466551 1.106918 4.529338 2.388558 6.228120 4.756369 0.000000 7.947469 2.134939 6.906196 2.780421 5.135046 4.092554 2.883231 5.199691 4.235274 6.466524 1.106917 4.529320 2.388553 6.228115 4.756359 1.812311 0.000000 8.576924 2.046661 7.054626 3.325057 5.718402 4.420106 3.963578 6.119962 5.369838 6.877340 1.098897 4.489038 3.683982 7.205228 6.054447 1.804043 1.804041 0.000000 2.3343167 0.4749853 0.3956996 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18017 LenC2= 3284 LenP2D= 11446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 7.67D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -918.628994012126 -918.253654423753 0.375339588373 -918.689134560752 -0.435480136999 -918.855649689339 -0.166515128587 -918.862164103643 -0.006514414303 -918.867826295793 -0.005662192151 -918.868713880966 -0.000887585173 -918.868967859949 -0.000253978983 -918.868989168152 -0.000021308203 -918.868993853791 -0.000004685639 -918.868995049297 -0.000001195507 -918.869134204559 -0.000139155262 -918.869134355982 -0.000000151423 -918.869134150893 0.000000205089 -918.869134439646 -0.000000288753 -918.869134454288 -0.000000014642 -918.869134454668 -0.000000000380 -918.869134454745 -0.000000000077 -918.869134454760 -0.000000000015 -918.869134455 19 9.161026608644e+02 -3.450933621233e+03 9.727545009866e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779989. IVT= 72706 IEndB= 72706 NGot= 4160749568 MDV= 4122145832 LenX= 4122145832 LenY= 4122127967 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.97734289e+00 1.32081015e+00 -1.09337012e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.024935313 0.024602770 0.000004683 -0.000591789 -0.033430799 0.000007870 -0.012757757 0.000861456 -0.000050939 0.000028083 0.011971794 -0.000009840 -0.006834931 0.021820573 -0.000013943 0.005370290 -0.021580276 -0.000009414 0.001658200 0.025111149 0.000006155 0.001018180 0.023979793 -0.000013508 -0.002821103 0.003528179 -0.000002920 0.021381851 -0.058639548 0.000074635 0.020208032 -0.006349491 0.000046770 -0.002748409 -0.004000070 0.000001295 0.006628220 -0.002329674 0.000001347 -0.008294404 -0.000892912 0.000005120 0.001064447 0.005635994 -0.000003600 0.000859541 0.008007380 0.003930749 0.000869215 0.008032263 -0.003972661 -0.000102353 -0.006328582 -0.000001800 0.058639548 0.013347465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -918.886017325268 -918.886088025052 -0.000070699784 -918.886074494717 0.000013530335 -918.886092563369 -0.000018068652 -918.886093836327 -0.000001272958 -918.886093886331 -0.000000050004 -918.886093938694 -0.000000052364 -918.886093940006 -0.000000001311 -918.886093940170 -0.000000000164 -918.886093940188 -0.000000000018 -918.886093940198 -0.000000000010 -918.886093940 11 9.153968926058e+02 -3.423609337203e+03 9.595764154658e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779989. IVT= 72706 IEndB= 72706 NGot= 4160749568 MDV= 4122145832 LenX= 4122145832 LenY= 4122127967 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.04273 0.02196 0.02981 -0.03515 -0.05169 0.00539 -0.00881 -0.00858 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74385 1.22399 0.97489 1.01050 1.08911 0.91921 1.79056 1.79627 1.80011 0.22874 0.22804 0.22833 0.76175 0.83688 0.88014 0.76803 0.85199 0.97475 1.13234 0.85935 0.94643 0.90198 0.95843 1.16012 1.30923 0.14058 0.37798 0.47743 1.13258 0.85906 0.98695 0.85007 1.27561 1.07760 1.00716 0.38828 0.18211 0.34935 1.17447 0.81402 0.77775 0.30317 0.84320 0.88446 0.80474 -0.09876 -0.06332 0.20072 1.17436 0.81401 0.75752 0.39729 0.86998 0.92900 0.80980 -0.19100 -0.24157 0.24010 1.17434 0.81398 0.75098 0.59311 0.89947 0.96135 0.76081 0.11472 0.19614 0.21713 1.17435 0.81413 0.75197 0.53194 0.94612 0.90154 0.77714 0.12769 0.05078 0.27086 1.17438 0.81405 0.75362 0.55765 0.94868 0.91331 0.74928 0.13408 0.05391 0.22679 1.17441 0.81411 0.75567 0.53442 0.91070 0.94578 0.75016 -0.05606 0.13855 0.23765 1.17479 0.81372 0.79050 0.60745 0.85575 0.84735 0.69695 0.10001 0.09800 0.18909 1.17435 0.81431 0.74884 0.69042 0.71632 0.95232 0.96627 0.07877 0.21032 0.18382 0.50591 0.20104 0.51465 0.23398 0.50895 0.22404 0.51453 0.25042 0.51142 0.26395 0.51142 0.26395 0.51230 0.23464 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O C C C C C C C C H H H H H H H -0.107157 -0.263868 -0.108764 0.359550 0.440506 -0.482047 -0.346534 -0.325751 -0.205394 -0.173606 -0.535742 0.293049 0.251374 0.267003 0.235047 0.224638 0.224638 0.253058 0.00000 2.37356202e+00 1.11157850e+00 -2.44070700e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0330 2.8254 -0.0006 6.6618 -68.4061 -70.1171 -72.5806 -1.5561 0.0035 -0.0003 1.9618 0.2509 -2.2127 -1.5561 0.0035 -0.0003 177.0622 5.1122 -0.0042 30.4845 6.0159 -0.0003 19.3855 -9.7398 -0.0039 -0.0006 -2543.9801 -578.7206 -81.9646 -7.9214 0.0229 29.0309 0.0077 -0.0086 0.0202 -559.3864 -456.3045 -124.3372 0.0067 -0.0024 19.9212 0 -918.8860939 6.019E-9 2.541E-4 1.4585527,0.1865241,-1.6450767,-1.1569311,0.0026316,-0.0002476 C01 [X(C8H7Cl1O2)] 2.373562 1.1115785 -0.0002441 @ -0.000513382 0.000299018 -0.000020422 -0.000116456 0.000537495 -0.000000012 -0.000296406 -0.000526221 -0.000038042 0.000464272 -0.000704586 0.000002540 -0.000295801 -0.000288325 -0.000026936 0.000064820 0.000008389 -0.000004712 0.000119935 0.000062878 -0.000000625 -0.000298470 0.000178056 -0.000004460 0.000091466 0.000396954 0.000002545 0.000834465 0.000149791 0.000090597 -0.000524830 -0.000293538 0.000000279 -0.000017810 -0.000116526 0.000000149 0.000203488 0.000073915 -0.000000210 -0.000064011 0.000112341 -0.000000791 -0.000021191 0.000049476 0.000000353 0.000053376 0.000079894 0.000055089 0.000053364 0.000080467 -0.000055551 0.000263171 -0.000099480 0.000000208 163.5374 AuxInfo=1/0/N:11,9,8,7,6,5,4,10,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2;;s4s5;s4;s5;s7s8;s1s3s5;s2;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000074374 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H7ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 163.5374 0 1 AuxInfo=1/0/N:11,9,8,7,6,5,4,10,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2;;s4s5;s4;s5;s7s8;s1s3s5;s2;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29944.inp" -scrdir="/scratch/" chk=000074374-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 000074374 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 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 (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| 0.000776 0.000252 0.003881 0.001240 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.430338e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 629.7498887278 132 304 132 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:11,9,8,7,6,5,4,10,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2;;s4s5;s4;s5;s7s8;s1s3s5;s2;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.536250 0.000000 2.722397 5.079741 0.000000 5.313635 1.398925 4.293048 0.000000 2.867070 3.687117 2.439665 2.449651 0.000000 4.187389 2.373890 2.880882 1.413017 1.418329 0.000000 5.448006 2.496266 5.123900 1.419004 2.830002 2.454000 0.000000 3.103489 4.235235 3.711129 2.839390 1.420647 2.463421 2.457338 0.000000 4.504560 3.760256 4.875447 2.445973 2.437324 2.822106 1.413920 1.406741 0.000000 1.919779 4.834250 1.229409 3.774646 1.483829 2.464477 4.311863 2.557297 3.824278 0.000000 7.768198 1.467920 6.517210 2.454657 4.902927 3.721269 2.893938 5.145296 4.306814 6.176152 0.000000 4.561676 2.566561 2.573810 2.171719 2.188565 1.093700 3.441749 3.457469 3.915788 2.660579 4.031674 0.000000 6.496340 2.787449 6.199199 2.192989 3.923440 3.450764 1.093553 3.440318 2.172785 5.405406 2.590160 4.352414 0.000000 2.592404 5.326718 4.025057 3.931398 2.180653 3.450082 3.450241 1.092042 2.180932 2.795950 6.217241 4.357462 4.344534 0.000000 5.071290 4.656955 5.839812 3.434687 3.431317 3.916956 2.169385 2.168317 1.094874 4.719396 4.959721 5.010623 2.486926 2.511800 0.000000 7.947241 2.134941 6.906146 2.780430 5.135060 4.092567 2.883240 5.199701 4.235285 6.466551 1.106917 4.529338 2.388559 6.228121 4.756370 0.000000 7.947469 2.134939 6.906196 2.780421 5.135046 4.092554 2.883230 5.199692 4.235274 6.466523 1.106917 4.529319 2.388553 6.228115 4.756359 1.812311 0.000000 8.576924 2.046661 7.054625 3.325057 5.718402 4.420106 3.963578 6.119962 5.369838 6.877339 1.098897 4.489038 3.683983 7.205228 6.054447 1.804043 1.804041 0.000000 C8H7ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:11,9,8,7,6,5,4,10,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2;;s4s5;s4;s5;s7s8;s1s3s5;s2;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 2.3343162 0.4749852 0.3956996 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= 3570 NPrTT= 18017 LenC2= 3284 LenP2D= 11446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 7.67D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -918.683818889093 -918.394101459218 0.289717429875 -918.735898547746 -0.341797088528 -918.868645948350 -0.132747400604 -918.876786127638 -0.008140179288 -918.884907366696 -0.008121239058 -918.885775922166 -0.000868555471 -918.885936919531 -0.000160997364 -918.885955312764 -0.000018393233 -918.885959081681 -0.000003768917 -918.886081589007 -0.000122507326 -918.886081329121 0.000000259886 -918.886081723860 -0.000000394739 -918.886081784033 -0.000000060173 -918.886081838794 -0.000000054760 -918.886081840723 -0.000000001929 -918.886081840772 -0.000000000049 -918.886081840782 -0.000000000010 -918.886081841 18 9.153968071459e+02 -3.423609057595e+03 9.595762798805e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780205. IVT= 72922 IEndB= 72922 NGot= 4160749568 MDV= 4122145616 LenX= 4122145616 LenY= 4122127751 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749252 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712815. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.79D-15 1.75D-09 XBig12= 3.42D+02 1.23D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.79D-15 1.75D-09 XBig12= 1.53D+02 3.48D+00. 54 vectors produced by pass 2 Test12= 6.79D-15 1.75D-09 XBig12= 8.65D-01 1.21D-01. 54 vectors produced by pass 3 Test12= 6.79D-15 1.75D-09 XBig12= 9.72D-04 4.32D-03. 43 vectors produced by pass 4 Test12= 6.79D-15 1.75D-09 XBig12= 2.36D-07 8.45D-05. 12 vectors produced by pass 5 Test12= 6.79D-15 1.75D-09 XBig12= 1.12D-11 5.37D-07. 2 vectors produced by pass 6 Test12= 6.79D-15 1.75D-09 XBig12= 1.71D-15 7.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 273 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.167 -3.634 110.058 0.000 -0.002 44.029 285.962 -15.401 272.846 -0.001 -0.005 63.677 (Enter /mnt/data/applications/G09/g09/l716.exe) PT360S Tue Jun 6 17:14:31 2017 -100.69339 -18.81348 -18.80523 -10.04938 -9.99169 -9.96809 -9.95527 -9.93763 -9.93508 -9.93378 -9.93035 -9.17221 -6.99660 -6.98575 -6.98426 -1.01015 -0.99008 -0.80878 -0.75574 -0.71697 -0.71113 -0.65432 -0.60674 -0.56894 -0.52394 -0.48420 -0.45764 -0.45627 -0.43181 -0.43034 -0.40922 -0.40164 -0.40110 -0.38608 -0.35755 -0.35297 -0.34776 -0.30175 -0.30129 -0.27160 -0.27138 -0.25854 -0.25333 -0.21898 -0.11765 -0.05643 -0.03626 -0.01868 0.02693 0.07500 0.08180 0.08694 0.12038 0.13084 0.13952 0.15285 0.15623 0.16783 0.16999 0.20639 0.21365 0.21440 0.24031 0.24465 0.24976 0.27515 0.28249 0.28682 0.29872 0.32380 0.32887 0.34584 0.35660 0.36075 0.36220 0.38458 0.38916 0.39824 0.41643 0.42478 0.43194 0.46183 0.46518 0.47830 0.52721 0.57664 0.58272 0.60238 0.61402 0.64608 0.66052 0.67104 0.68326 0.74140 0.74152 0.77361 0.77650 0.78765 0.81120 0.84219 0.87934 0.90841 0.94749 0.97263 1.01440 1.01838 1.02886 1.05537 1.08092 1.10564 1.13605 1.20133 1.26077 1.33369 1.44251 1.63462 1.75831 5.88358 5.92325 5.94020 8.78434 22.22773 22.45226 22.49507 22.51878 22.56752 22.62449 22.67779 22.74762 41.49148 41.53584 217.67656 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O C C C C C C C C H H H H H H H -0.107149 -0.263860 -0.108738 0.359650 0.440505 -0.482044 -0.346592 -0.325777 -0.205387 -0.173665 -0.535809 0.293054 0.251366 0.267020 0.235043 0.224657 0.224656 0.253069 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O C C C C C C C C -0.107149 -0.263860 -0.108738 0.359650 0.440505 -0.188990 -0.095226 -0.058756 0.029656 -0.173665 0.166574 0.00000 2.31709178e+00 1.22511231e+00 -2.44509538e-04 1.60166847e+02 -3.63360048e+00 1.10058074e+02 -3.89070593e-05 -1.61515699e-03 4.40294220e+01 -13.9871 -2.3819 -0.0021 -0.0021 -0.0015 4.3346 36.4268 86.4336 144.4094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.4173 86.4310 144.4058 158.1712 204.2011 237.9112 265.4947 269.3747 381.3126 420.5270 435.7158 504.3720 514.9246 543.6849 648.8034 659.0137 690.3159 738.0566 800.7164 899.7482 910.7889 923.7457 980.7734 984.0938 1020.6833 1097.5869 1111.9241 1142.8566 1162.6053 1192.5379 1247.5592 1293.1910 1401.9377 1424.7927 1438.1390 1470.1331 1471.4825 1474.9694 1584.7660 1610.1197 1713.6099 2966.0982 3056.7301 3136.1326 3147.8750 3172.3788 3175.6432 3190.3125 9.4417 3.5092 6.6704 4.2375 1.8264 8.3834 1.6728 4.0906 14.0849 3.5158 6.2867 6.9838 4.6563 5.0377 8.0972 4.4485 2.3808 7.1711 1.5157 1.4468 6.6850 1.4702 5.8939 1.3348 3.5257 1.6859 1.2586 1.7392 1.4261 1.1833 4.9232 1.3235 9.1212 2.4975 1.3043 1.0495 1.1715 1.9683 6.0917 6.6167 12.9428 1.0330 1.1044 1.0995 1.0878 1.0934 1.0924 1.0962 0.0074 0.0154 0.0820 0.0625 0.0449 0.2796 0.0695 0.1749 1.2066 0.3663 0.7032 1.0467 0.7274 0.8774 2.0082 1.1383 0.6684 2.3015 0.5725 0.6901 3.2673 0.7392 3.3403 0.7616 2.1641 1.1966 0.9168 1.3384 1.1357 0.9915 4.5146 1.3041 10.5623 2.9872 1.5894 1.3364 1.4945 2.5230 9.0141 10.1066 22.3925 5.3544 6.0798 6.3714 6.3509 6.4831 6.4908 6.5739 0.0221 4.4682 0.3620 1.8029 1.2654 1.1891 0.7994 16.9396 7.3237 0.3505 9.9417 0.0776 5.2743 2.2665 71.4415 0.0210 43.3479 157.8025 45.2014 3.0903 130.3574 23.3896 1.0087 0.5373 11.6889 9.4494 0.1743 14.5773 7.6786 3.1472 391.2432 3.4740 15.9521 82.3537 8.6933 14.8469 48.4146 25.9496 63.9841 26.4837 272.5186 56.8093 44.7785 20.0253 7.8517 7.6326 3.3252 5.5882 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.32 0.00 0.00 0.16 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 -0.03 0.00 0.00 -0.11 0.00 0.00 -0.23 0.00 0.00 -0.24 0.00 0.00 -0.15 0.00 0.00 0.26 0.00 0.00 0.04 0.00 0.00 -0.09 0.00 0.00 -0.31 0.00 0.00 -0.33 -0.10 0.07 0.23 0.10 -0.07 0.23 0.00 0.00 0.40 0.00 0.00 -0.01 0.00 0.00 0.20 0.00 0.00 -0.14 0.00 0.00 0.15 0.00 0.00 0.06 0.00 0.00 0.17 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.29 0.00 0.00 0.22 0.00 0.00 0.03 0.00 0.00 -0.10 0.00 0.00 -0.09 0.28 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