Gaussian 09 GINC-KIMIK2030 CBGUSER 000186817 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 317.93919999999986 0 1 AuxInfo=1/0/N:18,17,12,10,16,8,7,11,14,9,15,13,4,2,3,1,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:22ClClClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s7;s2s8;s8;s5s9;s3s10;s6s13s14;s4s12;s11;s16s17;s10;s12;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29540.inp" -scrdir="/scratch/" chk=000186817.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186817 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 7 8 8 9 10 10 11 12 12 13 14 16 17 17 18 9 11 14 16 13 15 8 9 10 11 12 13 14 19 17 16 20 15 15 18 18 21 22 1.698 1.7192 1.7 1.7196 1.1985 1.198 1.4767 1.3519 1.4688 1.405 1.4031 1.4935 1.3438 1.0963 1.3976 1.3969 1.0932 1.5607 1.4951 1.3995 1.3966 1.0922 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 7 7 11 1 1 7 7 7 14 2 2 8 8 8 16 5 5 9 3 3 10 6 6 13 4 4 12 11 11 18 16 16 17 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 16 16 16 17 17 17 18 18 18 9 10 10 11 12 12 7 13 13 14 19 19 8 17 17 16 20 20 9 15 15 10 15 15 13 14 14 12 18 18 18 21 21 17 22 22 122.2407 117.3976 120.3617 120.49 120.6688 118.8407 122.5814 114.2641 123.1437 121.0323 117.2012 121.7663 119.0596 119.0851 121.854 118.9465 120.4658 120.5874 123.4343 121.5857 114.9774 122.3184 114.4443 123.2163 121.7601 123.7176 114.5201 118.8858 118.9599 122.1543 119.2276 120.32 120.4524 118.9754 120.5059 120.5185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 1 1 7 7 7 7 19 19 2 2 8 8 8 8 20 20 5 5 9 9 3 3 10 10 4 4 12 12 11 11 21 21 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 11 12 11 12 1 13 1 13 14 19 14 19 2 17 2 17 16 20 16 20 5 15 5 15 3 15 3 15 18 21 18 21 4 18 4 18 6 14 6 14 6 13 6 13 17 22 17 22 16 22 16 22 122.1925 -57.5282 -57.8253 122.454 0.4995 179.2396 -179.4823 -0.7422 174.1598 -5.9501 -5.8576 174.0325 -0.1029 -179.6845 179.6229 0.0413 -179.9714 0.1865 0.3034 -179.5388 12.7337 -167.8434 -166.1018 13.3211 -179.9875 -1.7466 0.1274 178.3684 -179.8851 0.0095 -0.3036 179.591 179.7081 -0.3983 -0.45 179.4437 -20.1154 160.4089 160.4499 -19.0257 13.1461 -167.3899 -165.221 14.243 -179.9698 0.1743 0.1366 -179.7193 0.2131 -179.931 -179.6814 0.1745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 8778 NPrTT= 43164 LenC2= 7352 LenP2D= 23147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.95D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00279 0.01235 0.01378 0.01522 0.01729 0.01834 0.01870 0.01997 0.02046 0.02089 0.02103 0.02110 0.02120 0.02124 0.02127 0.02172 0.03042 0.03565 0.04334 0.15938 0.15995 0.16002 0.16018 0.19669 0.22466 0.23372 0.23763 0.24684 0.24817 0.24976 0.24993 0.24995 0.24999 0.25003 0.25049 0.25440 0.26588 0.27595 0.29029 0.32219 0.33618 0.34028 0.34144 0.34454 0.34560 0.34596 0.34936 0.35138 0.36007 0.36398 0.41811 0.42875 0.45369 0.45822 0.46234 0.46885 0.53819 0.55948 0.93802 1.05682 RFO step: Lambda=-1.14569649D-07. 1 2 0.00081026 0.00000033 0.00000084 0.00000080 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.41381 3.44411 3.40700 3.43090 2.37352 2.37090 2.81858 2.61274 2.78387 2.68104 2.68726 2.80260 2.58853 2.06676 2.66022 2.65382 2.06557 2.98396 2.79440 2.66343 2.66708 2.06589 2.06586 2.16004 2.03530 2.08705 2.13988 2.08908 2.05330 2.13345 2.01529 2.13360 2.14939 2.04288 2.09074 2.09537 2.05443 2.13250 2.09437 2.08791 2.10084 2.16060 2.07493 2.04764 2.10747 2.04972 2.12599 2.08555 2.17522 2.02241 2.07667 2.07883 2.12768 2.08728 2.09643 2.09946 2.07119 2.10873 2.10325 2.18984 -0.99901 -0.99484 2.09950 -0.07982 3.10798 3.10606 0.01068 -3.09220 0.02862 0.00821 3.12903 -0.09370 3.09419 3.09423 -0.00106 -3.08771 0.04191 0.00894 3.13857 0.01444 -3.12367 3.11275 -0.02537 3.12731 -0.01016 0.00703 -3.13044 -3.10483 0.02954 -0.00851 3.12587 3.13163 -0.00750 0.00209 -3.13703 0.03005 -3.11610 -3.11484 0.02219 -0.00623 3.14019 3.13137 -0.00540 -3.14128 0.00602 -0.00215 -3.13804 0.00999 -3.13728 -3.12437 0.01154 0.00007 0.00002 0.00008 0.00002 0.00004 0.00006 0.00004 -0.00005 -0.00002 0.00003 -0.00003 0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00004 -0.00004 0.00004 -0.00004 0.00000 0.00003 0.00002 -0.00004 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00005 0.00001 -0.00006 -0.00003 0.00001 0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00004 0.00005 0.00005 0.00003 0.00004 0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00002 0.00000 0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00032 0.00033 0.00052 0.00053 0.00015 -0.00007 -0.00005 -0.00027 -0.00005 0.00009 0.00014 0.00028 0.00028 -0.00001 0.00027 -0.00002 -0.00005 0.00006 -0.00005 0.00006 -0.00024 0.00005 -0.00003 0.00025 0.00006 0.00001 -0.00008 -0.00014 -0.00022 -0.00019 0.00006 0.00009 0.00007 0.00007 -0.00004 -0.00004 -0.00030 0.00017 -0.00056 -0.00010 0.00042 -0.00008 0.00047 -0.00002 -0.00002 -0.00004 -0.00002 -0.00004 -0.00004 -0.00003 -0.00007 -0.00006 0.00016 0.00005 0.00017 0.00001 0.00002 0.00004 0.00011 -0.00010 -0.00004 0.00011 -0.00007 0.00011 0.00001 0.00004 0.00005 0.00000 0.00003 0.00006 0.00003 0.00006 -0.00007 0.00002 0.00001 -0.00016 0.00009 0.00005 0.00002 -0.00004 0.00005 0.00003 0.00015 -0.00015 0.00020 -0.00020 0.00000 0.00019 -0.00002 -0.00018 0.00013 -0.00013 0.00000 -0.00003 -0.00005 0.00008 0.00019 0.00004 -0.00023 -0.00010 0.00004 0.00006 0.00008 0.00009 -0.00017 0.00011 -0.00007 -0.00004 0.00006 -0.00001 -0.00006 0.00018 0.00089 -0.00046 0.00026 0.00045 -0.00046 0.00111 0.00019 0.00007 0.00012 -0.00054 -0.00049 -0.00001 0.00047 -0.00071 -0.00023 -0.00037 -0.00039 0.00032 0.00029 -0.00052 -0.00042 0.00034 0.00044 0.00041 0.00019 0.00036 0.00014 0.00047 0.00039 0.00001 -0.00007 -0.00012 -0.00018 -0.00010 -0.00015 -0.00093 -0.00064 -0.00103 -0.00074 0.00054 0.00023 0.00075 0.00045 -0.00011 0.00001 -0.00005 0.00006 0.00014 0.00002 0.00021 0.00010 0.00020 0.00009 0.00023 0.00006 0.00006 0.00008 0.00014 -0.00010 -0.00006 0.00010 -0.00007 0.00009 0.00002 0.00005 0.00005 0.00000 0.00003 0.00006 0.00001 0.00007 -0.00007 0.00002 0.00001 -0.00015 0.00007 0.00007 -0.00002 -0.00002 0.00006 0.00003 0.00018 -0.00017 0.00021 -0.00022 0.00001 0.00015 0.00002 -0.00018 0.00011 -0.00012 0.00001 -0.00003 -0.00006 0.00009 0.00020 0.00006 -0.00026 -0.00013 0.00005 0.00008 0.00007 0.00009 -0.00017 0.00010 -0.00007 -0.00004 0.00007 -0.00001 -0.00007 0.00050 0.00122 0.00006 0.00078 0.00060 -0.00053 0.00105 -0.00008 0.00002 0.00022 -0.00040 -0.00021 0.00027 0.00045 -0.00044 -0.00025 -0.00042 -0.00034 0.00027 0.00035 -0.00076 -0.00037 0.00030 0.00068 0.00047 0.00019 0.00028 0.00000 0.00025 0.00020 0.00007 0.00002 -0.00006 -0.00011 -0.00013 -0.00019 -0.00123 -0.00047 -0.00159 -0.00083 0.00096 0.00015 0.00122 0.00042 -0.00013 -0.00003 -0.00007 0.00002 0.00010 0.00000 0.00014 0.00005 3.41401 3.44420 3.40723 3.43096 2.37357 2.37097 2.81872 2.61265 2.78381 2.68114 2.68719 2.80269 2.58855 2.06680 2.66027 2.65382 2.06560 2.98402 2.79441 2.66349 2.66701 2.06591 2.06587 2.15989 2.03536 2.08712 2.13987 2.08907 2.05336 2.13348 2.01547 2.13343 2.14960 2.04266 2.09075 2.09553 2.05445 2.13231 2.09448 2.08779 2.10085 2.16057 2.07488 2.04773 2.10767 2.04978 2.12573 2.08542 2.17527 2.02249 2.07675 2.07893 2.12751 2.08738 2.09636 2.09942 2.07126 2.10873 2.10318 2.19033 -0.99779 -0.99478 2.10028 -0.07921 3.10745 3.10712 0.01060 -3.09218 0.02884 0.00781 3.12883 -0.09344 3.09465 3.09379 -0.00131 -3.08813 0.04157 0.00921 3.13891 0.01369 -3.12404 3.11305 -0.02468 3.12778 -0.00997 0.00730 -3.13044 -3.10458 0.02975 -0.00844 3.12589 3.13157 -0.00761 0.00196 -3.13722 0.02883 -3.11657 -3.11643 0.02135 -0.00528 3.14034 3.13259 -0.00497 -3.14141 0.00598 -0.00223 -3.13802 0.01009 -3.13729 -3.12423 0.01159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000022 0.003330 0.000810 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.756731e-07 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 1 2 3 4 5 6 7 7 7 8 8 9 10 10 11 12 12 13 14 16 17 17 18 9 11 14 16 13 15 8 9 10 11 12 13 14 19 17 16 20 15 15 18 18 21 22 1.8065 1.8225 1.8029 1.8156 1.256 1.2546 1.4915 1.3826 1.4732 1.4187 1.422 1.4831 1.3698 1.0937 1.4077 1.4043 1.0931 1.579 1.4787 1.4094 1.4114 1.0932 1.0932 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 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 8 8 9 7 7 11 1 1 7 7 7 14 2 2 8 8 8 16 5 5 9 3 3 10 6 6 13 4 4 12 11 11 18 16 16 17 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 16 16 16 17 17 17 18 18 18 9 10 10 11 12 12 7 13 13 14 19 19 8 17 17 16 20 20 9 15 15 10 15 15 13 14 14 12 18 18 18 21 21 17 22 22 123.7614 116.6139 119.5793 122.6062 119.6957 117.6452 122.2377 115.4675 122.2463 123.1508 117.0482 119.7904 120.0561 117.71 122.1831 119.9983 119.6286 120.3695 123.7935 118.8849 117.3213 120.7492 117.4404 121.8101 119.4932 124.6307 115.8755 118.9846 119.1083 121.9069 119.5922 120.1165 120.29 118.6704 120.8216 120.5072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 1 1 7 7 7 7 19 19 2 2 8 8 8 8 20 20 5 5 9 9 3 3 10 10 4 4 12 12 11 11 21 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 11 12 11 12 1 13 1 13 14 19 14 19 2 17 2 17 16 20 16 20 5 15 5 15 3 15 3 15 18 21 18 21 4 18 4 18 6 14 6 14 6 13 6 13 17 22 17 22 16 22 16 125.4684 -57.2393 -57.0 120.2924 -4.5732 178.0743 177.9644 0.6119 -177.17 1.64 0.4704 179.2804 -5.3688 177.2841 177.2863 -0.0607 -176.9128 2.4013 0.5124 179.8265 0.8275 -178.973 178.3472 -1.4533 179.1815 -0.5823 0.4027 -179.3611 -177.8938 1.6926 -0.4875 179.099 179.429 -0.4298 0.12 -179.7387 1.722 -178.5395 -178.4673 1.2712 -0.3572 179.9195 179.4141 -0.3093 -179.9819 0.3447 -0.1234 -179.7967 0.5725 -179.7531 -179.0132 -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 0 317.93919999999986 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H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 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AuxInfo=1/0/N:18,17,12,10,16,8,7,11,14,9,15,13,4,2,3,1,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:22ClClClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s7;s2s8;s8;s5s9;s3s10;s6s13s14;s4s12;s11;s16s17;s10;s12;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.076316 0.000000 6.513757 5.170920 0.000000 5.346412 6.419589 8.839756 0.000000 3.016228 6.194019 5.254947 7.856786 0.000000 5.240096 6.270912 3.075405 9.131349 2.803642 0.000000 2.799960 3.154442 4.163676 5.294251 3.663301 4.208745 0.000000 3.190081 2.815072 5.271475 4.113527 4.952298 5.694435 1.491529 0.000000 1.806510 4.186206 4.707838 5.782218 2.418512 3.753004 1.382604 2.535413 0.000000 4.163555 3.208660 2.766246 6.299726 4.156528 3.648819 1.473163 2.522600 2.468328 0.000000 4.262604 1.822546 5.691217 4.598319 6.029680 6.553829 2.553051 1.418746 3.672985 3.154578 0.000000 3.296515 4.122313 6.286812 2.781980 5.473781 6.524785 2.519588 1.422038 3.177716 3.613628 2.430486 0.000000 2.786947 5.120364 4.256440 7.139895 1.256011 2.453188 2.509826 3.903427 1.483072 2.901261 4.959173 4.578059 0.000000 4.710950 4.253111 1.802906 7.487865 3.730983 2.422674 2.500703 3.808239 2.905263 1.369790 4.480974 4.815334 2.591924 0.000000 4.255767 5.167304 2.809670 7.957090 2.446837 1.254624 2.954945 4.440150 2.615834 2.489643 5.320611 5.304013 1.579043 1.478730 0.000000 4.406766 4.604141 7.421800 1.815554 6.832518 7.900408 3.808152 2.447712 4.530296 4.788064 2.782782 1.404341 5.961090 6.070280 6.669479 0.000000 5.178452 2.772977 6.941590 4.098490 7.294400 7.936491 3.850084 2.474280 4.904098 4.472371 1.407726 2.829181 6.270179 5.825556 6.696163 2.426341 0.000000 5.248700 4.096667 7.729034 2.787888 7.652808 8.541430 4.350945 2.860492 5.263055 5.160310 2.436368 2.459866 6.705369 6.519245 7.288747 1.409424 1.411359 0.000000 4.997739 2.914938 2.897824 6.252735 5.249428 4.550799 2.198107 2.663241 3.431506 1.093681 2.913381 3.745959 3.993792 2.135667 3.480723 4.689592 4.079768 4.849826 0.000000 3.008468 4.993869 6.369763 2.909156 5.038100 6.253694 2.723714 2.180328 3.011048 3.838311 3.426157 1.093051 4.272441 4.839103 5.106668 2.172340 3.922184 3.446424 4.167451 0.000000 6.094731 2.882420 7.467425 4.965639 8.143178 8.661648 4.724547 3.458509 5.798879 5.188563 2.172833 3.922269 7.110864 6.504058 7.447462 3.423266 1.093222 2.177958 4.681930 5.015297 0.000000 6.203972 4.952901 8.734458 2.925302 8.710830 9.631527 5.443984 3.953681 6.335732 6.221308 3.431466 3.448891 7.786775 7.584960 8.379510 2.181852 2.180261 1.093207 5.842699 4.346350 2.517742 0.000000 0.3942497 0.1761811 0.1468845 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= 206 206 206 206 206 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 8778 NPrTT= 43164 LenC2= 7306 LenP2D= 22842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.22D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 207 207 207 207 207 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2448.82476455568 -2448.72587607579 0.098888479886 -2449.06199928631 -0.336123210513 -2449.05369995679 0.008299329518 -2449.14431345123 -0.090613494442 -2449.15710069110 -0.012787239865 -2449.15793157999 -0.000830888896 -2449.15806106545 -0.000129485456 -2449.15806778372 -0.000006718268 -2449.15806822815 -0.000000444429 -2449.15824951071 -0.000181282568 -2449.15824948285 0.000000027858 -2449.15824899885 0.000000484000 -2449.15824982497 -0.000000826120 -2449.15824986207 -0.000000037098 -2449.15824986377 -0.000000001697 -2449.15824986396 -0.000000000186 -2449.15824986400 -0.000000000049 -2449.15824986403 -0.000000000028 -2449.15824986 19 2.442701893810e+03 -9.246814564075e+03 2.627849538222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063459. IVT= 166434 IEndB= 166434 NGot= 939524096 MDV= 643857458 LenX= 643857458 LenY= 643808617 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.13395995e+00 9.82294542e-01 4.09382207e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.026255203 -0.049205956 -0.012582407 0.024473306 0.008510366 0.042467668 0.026332265 0.046024976 0.012922446 -0.027528005 -0.009416986 -0.036910584 0.043771939 -0.064730910 -0.038139786 0.084317227 -0.008864102 0.016207668 -0.006125698 0.019614872 0.006944674 0.003860268 0.000105681 -0.002775302 0.031384652 0.013780051 0.000129108 -0.021430868 -0.003620071 -0.002919527 -0.018024527 -0.002637118 -0.022420738 -0.000434135 -0.000615777 -0.003306696 -0.041625168 0.063019025 0.037215069 0.004902898 -0.027325334 -0.008054557 -0.082334260 0.007733127 -0.016201700 0.015680962 0.004766666 0.017775604 -0.004554270 0.001977448 0.006223771 -0.007162421 0.000832264 0.002937281 0.002484577 -0.000749939 -0.000389706 -0.000498045 0.000656466 0.000117901 -0.000061744 0.000205484 0.000957871 -0.001173752 -0.000060235 -0.000198055 0.084317227 0.026019224 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2449.19179782668 -2449.19200719533 -0.000209368644 -2449.19200338118 0.000003814144 -2449.19200832985 -0.000004948670 -2449.19235928643 -0.000350956576 -2449.19235467664 0.000004609787 -2449.19235979540 -0.000005118754 -2449.19235959995 0.000000195451 -2449.19235989851 -0.000000298563 -2449.19235990962 -0.000000011111 -2449.19235990997 -0.000000000350 -2449.19235991008 -0.000000000106 -2449.19235991009 -0.000000000012 -2449.19235991009 -0.000000000001 -2449.19235991 14 2.441189477387e+03 -9.151083856065e+03 2.580824463727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063459. IVT= 166434 IEndB= 166434 NGot= 939524096 MDV= 643857458 LenX= 643857458 LenY= 643808617 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 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 V V V V V V -100.741838 -100.739220 -100.736251 -100.731774 -18.809071 -18.808310 -10.037648 -10.037436 -10.011728 -10.010457 -10.008711 -10.004255 -9.997547 -9.982860 -9.979551 -9.963721 -9.962931 -9.962605 -9.220743 -9.217891 -9.214909 -9.210729 -7.046546 -7.043998 -7.041063 -7.036717 -7.032890 -7.032262 -7.030287 -7.028865 -7.027147 -7.025998 -7.022672 -7.022237 -1.013335 -0.989401 -0.868746 -0.847806 -0.827632 -0.826121 -0.787757 -0.779047 -0.745311 -0.701454 -0.695956 -0.680839 -0.615544 -0.596934 -0.570807 -0.559518 -0.510916 -0.501856 -0.479230 -0.475988 -0.451998 -0.437947 -0.435191 -0.430331 -0.423734 -0.410315 -0.402093 -0.399181 -0.389227 -0.380930 -0.374194 -0.372480 -0.358231 -0.348642 -0.328858 -0.311795 -0.306194 -0.299937 -0.297396 -0.296826 -0.295883 -0.277830 -0.268922 -0.250190 -0.244380 -0.238193 -0.192654 -0.102994 -0.086919 -0.074469 -0.069454 -0.054419 -0.047551 -0.042026 -0.037623 0.037918 0.050466 0.090204 0.098330 0.110612 0.113534 0.121756 0.130180 0.146421 0.161557 0.167251 0.178380 0.187613 0.198234 0.224027 0.225873 0.240974 0.250588 0.259768 0.270892 0.284677 0.294799 0.300332 0.305571 0.309642 0.311353 0.325319 0.327870 0.335499 0.339047 0.346250 0.356395 0.357836 0.365464 0.371290 0.377541 0.392998 0.402748 0.404425 0.427367 0.439247 0.443755 0.448051 0.455503 0.457580 0.471862 0.487467 0.490553 0.500329 0.513902 0.519651 0.522932 0.569391 0.574698 0.581944 0.593265 0.615223 0.628386 0.643955 0.663408 0.668182 0.678327 0.684229 0.696194 0.701378 0.712187 0.726718 0.743476 0.757106 0.787991 0.797124 0.800843 0.811097 0.811595 0.849516 0.852992 0.877458 0.906124 0.930290 0.957532 0.960022 0.966643 0.979068 0.996224 1.027861 1.044334 1.074149 1.110118 1.129878 1.149013 1.175157 1.183183 1.285931 1.339792 1.397533 1.635324 1.667015 5.846638 5.848229 5.851297 5.860943 5.872088 5.875254 5.878407 5.880124 5.883165 5.884438 5.910637 5.917610 8.748106 8.794384 8.834166 8.839587 22.179717 22.371203 22.457392 22.486962 22.524033 22.536129 22.563230 22.620750 22.632841 22.654490 22.708704 22.732423 41.490327 41.506311 217.647024 217.699593 217.743495 217.748369 137.016824 137.016849 137.016892 137.016866 29.116373 29.116411 15.954726 15.954221 15.953850 15.955300 15.954412 15.956157 15.953936 15.953713 15.953378 15.953518 15.954372 15.954998 21.398313 21.398632 21.398593 21.398177 20.479259 20.479117 20.479020 20.478870 20.497400 20.497948 20.497507 20.498946 20.497789 20.498883 20.497757 20.497878 2.569018 2.765804 1.747699 1.973347 2.497669 2.511148 2.635813 2.491962 1.779715 2.236308 2.200915 1.986048 1.648799 1.609221 1.818814 1.893296 1.416386 1.583583 1.509847 1.447987 1.755255 1.959862 1.368709 1.712789 2.045218 2.165989 1.495601 1.986331 1.907497 1.650019 1.519209 1.890641 1.641485 1.722109 2.143459 2.136989 2.292526 2.221533 2.426621 2.265972 2.362071 1.643094 2.414832 1.945263 1.941315 2.410086 2.016200 1.627525 1.618329 1.896100 2.041375 2.499423 2.889531 2.798883 2.691699 2.076250 1.994381 1.456052 1.450534 1.616230 1.632796 1.610960 1.722757 1.263677 2.170262 1.632223 1.276837 1.402519 1.330609 1.409229 1.424491 1.284722 1.945977 2.289241 1.836193 1.625754 1.824168 1.626369 1.777881 1.679712 2.291885 1.541729 2.085560 1.610154 1.624273 1.808765 1.789298 1.968819 1.751189 2.044030 1.917248 1.796069 2.258599 2.716187 1.900881 2.922353 2.272850 1.808618 2.289991 2.194923 2.079959 2.965943 2.406792 2.441612 2.469735 2.345147 2.016283 2.818204 2.792207 2.378189 2.961741 3.129064 2.600453 2.945099 3.117237 3.116945 2.918283 2.696129 2.812421 2.800512 2.736355 2.960018 2.932988 2.587626 2.454675 2.755065 2.797314 2.798795 2.739713 2.871936 2.731074 2.957921 3.046867 2.930805 2.916114 2.928901 2.933402 3.075361 3.126535 3.081383 3.090160 3.389963 3.609899 2.950050 3.261212 3.564963 3.571100 3.007238 3.047451 3.119602 5.146636 5.190544 16.515773 16.517365 16.516372 16.514797 16.563333 16.555408 16.539685 16.574904 16.567482 16.535249 16.511505 16.508132 34.850567 34.872815 34.892070 34.891246 57.413351 57.407538 57.406245 57.408214 57.407523 57.386852 57.398619 57.401231 57.395738 57.408576 57.387368 57.383355 105.843701 105.841755 561.888722 561.943280 561.998704 562.001368 2.441189477387D+03 PT1943S 2017-10-13T06:10:31.000+02:00 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 Cl Cl Cl Cl O O C C C C C C C C C C C C H H H H 0.100724 0.045349 0.072496 0.012155 -0.080499 -0.070082 0.529775 0.498475 -0.615814 -0.231391 -0.431861 -0.329384 0.136162 -0.308859 0.108269 -0.157280 -0.192277 -0.204530 0.294149 0.292430 0.265136 0.266855 0.00000 -18.80831 -10.03765 -10.03744 -10.01173 -10.01046 -10.00871 -10.00425 -9.99755 -9.98286 -9.97955 -9.96372 -9.96293 -9.96260 -9.22074 -9.21789 -9.21491 -9.21073 -7.04655 -7.04400 -7.04106 -7.03672 -7.03289 -7.03226 -7.03029 -7.02887 -7.02715 -7.02600 -7.02267 -7.02224 -1.01333 -0.98940 -0.86875 -0.84781 -0.82763 -0.82612 -0.78776 -0.77905 -0.74531 -0.70145 -0.69596 -0.68084 -0.61554 -0.59693 -0.57081 -0.55952 -0.51092 -0.50186 -0.47923 -0.47599 -0.45200 -0.43795 -0.43519 -0.43033 -0.42373 -0.41031 -0.40209 -0.39918 -0.38923 -0.38093 -0.37419 -0.37248 -0.35823 -0.34864 -0.32886 -0.31179 -0.30619 -0.29994 -0.29740 -0.29683 -0.29588 -0.27783 -0.26892 -0.25019 -0.24438 -0.23819 -0.19265 -0.10299 -0.08692 -0.07447 -0.06945 -0.05442 -0.04755 -0.04203 -0.03762 0.03792 0.05047 0.09020 0.09833 0.11061 0.11353 0.12176 0.13018 0.14642 0.16156 0.16725 0.17838 0.18761 0.19823 0.22403 0.22587 0.24097 0.25059 0.25977 0.27089 0.28468 0.29480 0.30033 0.30557 0.30964 0.31135 0.32532 0.32787 0.33550 0.33905 0.34625 0.35639 0.35784 0.36546 0.37129 0.37754 0.39300 0.40275 0.40442 0.42737 0.43925 0.44376 0.44805 0.45550 0.45758 0.47186 0.48747 0.49055 0.50033 0.51390 0.51965 0.52293 0.56939 0.57470 0.58194 0.59326 0.61522 0.62839 0.64395 0.66341 0.66818 0.67833 0.68423 0.69619 0.70138 0.71219 0.72672 0.74348 0.75711 0.78799 0.79712 0.80084 0.81110 0.81159 0.84952 0.85299 0.87746 0.90612 0.93029 0.95753 0.96002 0.96664 0.97907 0.99622 1.02786 1.04433 1.07415 1.11012 1.12988 1.14901 1.17516 1.18318 1.28593 1.33979 1.39753 1.63532 1.66702 5.84664 5.84823 5.85130 5.86094 5.87209 5.87525 5.87841 5.88012 5.88316 5.88444 5.91064 5.91761 8.74811 8.79438 8.83417 8.83959 22.17972 22.37120 22.45739 22.48696 22.52403 22.53613 22.56323 22.62075 22.63284 22.65449 22.70870 22.73242 41.49033 41.50631 217.64702 217.69959 217.74350 217.74837 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 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190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22398 0.97516 1.00938 1.09811 0.92138 1.79904 1.78684 1.80102 0.22714 0.22840 0.22749 0.88142 0.72253 0.90045 0.83532 0.63842 0.92501 0.74385 1.22400 0.97501 1.00960 1.09290 0.93028 1.79759 1.80211 1.78749 0.22737 0.22753 0.22844 0.86101 0.91305 0.72982 0.83718 0.95427 0.66184 0.74385 1.22399 0.97500 1.00978 1.09658 0.92322 1.79902 1.78696 1.80099 0.22718 0.22850 0.22765 0.88061 0.72312 0.89855 0.85331 0.64076 0.92780 0.74384 1.22401 0.97478 1.01008 1.09160 0.92888 1.79674 1.80201 1.78858 0.22761 0.22773 0.22832 0.84877 0.90996 0.74406 0.83361 0.96020 0.68513 1.13262 0.85900 0.99060 0.86412 1.28589 1.12655 0.92354 0.35725 0.26457 0.30693 1.13262 0.85900 0.99093 0.86315 1.06521 1.32097 0.95022 0.19366 0.40138 0.32265 1.17438 0.81379 0.75536 0.42837 0.91093 0.89393 0.78209 -0.12885 -0.34476 0.19531 1.17432 0.81387 0.75098 0.41393 0.89620 0.81589 0.90019 -0.13537 0.21580 -0.31453 1.17448 0.81371 0.73481 0.81184 0.87822 0.81830 0.84100 0.21365 0.03836 0.25710 1.17441 0.81388 0.75784 0.54510 0.92576 0.91228 0.76072 0.01178 0.15059 0.20919 1.17447 0.81382 0.74028 0.74176 0.89992 0.83673 0.80062 0.10760 0.25019 0.00163 1.17437 0.81394 0.75406 0.54528 0.90390 0.77936 0.93227 -0.00796 0.21305 0.20351 1.17459 0.81374 0.78925 0.36574 0.89713 0.86209 0.71721 -0.00499 0.04523 0.15362 1.17449 0.81384 0.74434 0.70696 0.92212 0.79154 0.82894 0.06347 -0.01311 0.22673 1.17460 0.81375 0.79040 0.38012 0.86604 0.88956 0.72076 0.06368 0.00678 0.14250 1.17448 0.81398 0.74877 0.64831 0.89488 0.82904 0.81759 -0.01493 0.22834 -0.02851 1.17438 0.81406 0.75495 0.52084 0.89833 0.77923 0.93845 -0.02985 0.21855 0.12721 1.17440 0.81408 0.75627 0.53892 0.95565 0.76986 0.88472 0.16044 0.20169 -0.04682 0.50729 0.20082 0.50864 0.19852 0.50912 0.22235 0.50922 0.22002 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 Cl Cl Cl Cl O O C C C C C C C C C C C C H H H H 0.055049 -0.003351 0.033132 -0.025925 -0.111069 -0.099782 0.519470 0.468712 -0.581474 -0.261565 -0.367013 -0.311786 0.186378 -0.259306 0.151818 -0.111937 -0.196155 -0.209212 0.291885 0.292839 0.268525 0.270767 0.00000 -2.41192758e+00 1.02976343e+00 5.57507944e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1305 2.6174 1.4170 6.8148 -144.0096 -135.6321 -128.6735 2.0725 -2.7974 -1.2650 -7.9046 0.4730 7.4316 2.0725 -2.7974 -1.2650 -117.0572 2.1086 1.0808 0.8327 22.8552 50.7342 17.7204 -2.3363 8.8864 -13.9195 -6177.1255 -1696.9013 -1507.4096 -220.5310 -302.7097 -144.3402 -353.5617 -246.3680 -337.8394 -1339.8092 -1222.7134 -545.6735 -124.7287 -51.4322 -68.8577 0 -2449.1923599 3.362E-9 3.681E-5 -5.8768476,0.3516541,5.5251936,1.5408332,-2.0798096,-0.9404862 C01 [X(C12H4Cl4O2)] -2.4119276 1.0297634 0.5575079 @ -0.000043525 -0.000046002 -0.000029902 0.000012954 0.000006298 0.000021858 0.000043313 0.000061769 0.000016032 -0.000009444 -0.000008071 -0.000009279 0.000023642 -0.000029654 0.000000866 0.000057638 -0.000018386 0.000010695 0.000082855 -0.000001823 0.000025264 -0.000060724 0.000005207 -0.000091593 -0.000044028 0.000032065 0.000052667 0.000024043 -0.000082149 -0.000043321 0.000034204 0.000007090 0.000057877 -0.000002771 0.000003043 0.000069341 0.000007352 0.000052934 -0.000011563 -0.000016143 0.000015579 0.000022553 -0.000072488 0.000034017 -0.000050753 -0.000012311 -0.000020095 -0.000057112 -0.000041483 -0.000015634 -0.000057808 0.000031415 0.000008074 0.000065027 -0.000025425 0.000006222 -0.000003506 0.000012267 -0.000008981 -0.000003272 0.000001756 0.000000731 0.000008805 -0.000003099 -0.000002231 0.000007126 317.93919999999986 AuxInfo=1/0/N:18,17,12,10,16,8,7,11,14,9,15,13,4,2,3,1,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:22ClClClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s7;s2s8;s8;s5s9;s3s10;s6s13s14;s4s12;s11;s16s17;s10;s12;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000186817 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H4Cl4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.93919999999986 0 1 AuxInfo=1/0/N:18,17,12,10,16,8,7,11,14,9,15,13,4,2,3,1,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:22ClClClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s7;s2s8;s8;s5s9;s3s10;s6s13s14;s4s12;s11;s16s17;s10;s12;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30082.inp" -scrdir="/scratch/" chk=000186817-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 000186817 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000135 0.000047 0.016031 0.004881 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.524473e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1679.8775427493 220 496 220 80 80 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 22 22 22 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 0 317.93919999999986 AuxInfo=1/0/N:18,17,12,10,16,8,7,11,14,9,15,13,4,2,3,1,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:22ClClClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s7;s2s8;s8;s5s9;s3s10;s6s13s14;s4s12;s11;s16s17;s10;s12;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.076315 0.000000 6.513757 5.170921 0.000000 5.346412 6.419588 8.839757 0.000000 3.016227 6.194019 5.254948 7.856786 0.000000 5.240096 6.270913 3.075406 9.131350 2.803643 0.000000 2.799959 3.154443 4.163677 5.294251 3.663301 4.208745 0.000000 3.190080 2.815072 5.271475 4.113527 4.952298 5.694436 1.491528 0.000000 1.806509 4.186206 4.707838 5.782218 2.418512 3.753004 1.382604 2.535413 0.000000 4.163555 3.208661 2.766246 6.299727 4.156528 3.648819 1.473163 2.522600 2.468328 0.000000 4.262604 1.822546 5.691217 4.598319 6.029680 6.553829 2.553051 1.418747 3.672984 3.154579 0.000000 3.296515 4.122314 6.286812 2.781980 5.473780 6.524785 2.519588 1.422038 3.177715 3.613628 2.430487 0.000000 2.786947 5.120364 4.256441 7.139895 1.256010 2.453189 2.509827 3.903427 1.483073 2.901261 4.959173 4.578059 0.000000 4.710950 4.253111 1.802907 7.487865 3.730982 2.422674 2.500702 3.808239 2.905263 1.369790 4.480973 4.815334 2.591924 0.000000 4.255767 5.167305 2.809671 7.957090 2.446837 1.254624 2.954945 4.440150 2.615834 2.489643 5.320611 5.304013 1.579043 1.478730 0.000000 4.406766 4.604141 7.421800 1.815554 6.832518 7.900408 3.808152 2.447712 4.530296 4.788065 2.782782 1.404341 5.961090 6.070280 6.669478 0.000000 5.178451 2.772977 6.941590 4.098490 7.294400 7.936491 3.850084 2.474281 4.904098 4.472371 1.407726 2.829181 6.270179 5.825555 6.696162 2.426341 0.000000 5.248699 4.096667 7.729034 2.787888 7.652808 8.541430 4.350945 2.860491 5.263054 5.160310 2.436368 2.459866 6.705369 6.519245 7.288746 1.409424 1.411359 0.000000 4.997738 2.914938 2.897824 6.252735 5.249427 4.550799 2.198107 2.663241 3.431505 1.093681 2.913381 3.745959 3.993792 2.135667 3.480723 4.689592 4.079768 4.849826 0.000000 3.008468 4.993869 6.369763 2.909156 5.038100 6.253694 2.723715 2.180328 3.011047 3.838311 3.426157 1.093050 4.272441 4.839102 5.106668 2.172340 3.922184 3.446424 4.167451 0.000000 6.094731 2.882420 7.467425 4.965638 8.143178 8.661649 4.724547 3.458509 5.798879 5.188563 2.172833 3.922269 7.110865 6.504058 7.447462 3.423266 1.093222 2.177958 4.681931 5.015297 0.000000 6.203971 4.952901 8.734458 2.925302 8.710829 9.631527 5.443983 3.953681 6.335731 6.221308 3.431465 3.448891 7.786775 7.584960 8.379509 2.181852 2.180261 1.093207 5.842699 4.346350 2.517742 0.000000 C12H4Cl4O2 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 0 317.93919999999986 AuxInfo=1/0/N:18,17,12,10,16,8,7,11,14,9,15,13,4,2,3,1,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:22ClClClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s7;s2s8;s8;s5s9;s3s10;s6s13s14;s4s12;s11;s16s17;s10;s12;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.3942497 0.1761810 0.1468845 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= 8778 NPrTT= 43164 LenC2= 7306 LenP2D= 22842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.22D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 207 207 207 207 207 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2448.87816202549 -2448.55512126910 0.323040756396 -2449.02577513761 -0.470653868517 -2448.98775271445 0.038022423159 -2449.14744949805 -0.159696783596 -2449.18989489176 -0.042445393705 -2449.19076355862 -0.000868666863 -2449.19197642304 -0.001212864419 -2449.19214439106 -0.000167968023 -2449.19215133434 -0.000006943275 -2449.19215325859 -0.000001924253 -2449.19232978727 -0.000176528682 -2449.19232995866 -0.000000171392 -2449.19232970674 0.000000251921 -2449.19233005104 -0.000000344298 -2449.19233006757 -0.000000016528 -2449.19233006823 -0.000000000667 -2449.19233006831 -0.000000000078 -2449.19233006831 0.000000000007 -2449.19233006841 -0.000000000101 -2449.19233006838 0.000000000025 -2449.19233007 21 2.441189494779e+03 -9.151083785282e+03 2.580824417685e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063811. IVT= 166786 IEndB= 166786 NGot= 939524096 MDV= 643857106 LenX= 643857106 LenY= 643808265 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= 24310 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300904023. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.62D-14 1.45D-09 XBig12= 9.30D+02 2.18D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.62D-14 1.45D-09 XBig12= 2.95D+02 3.12D+00. 66 vectors produced by pass 2 Test12= 1.62D-14 1.45D-09 XBig12= 1.73D+00 1.72D-01. 66 vectors produced by pass 3 Test12= 1.62D-14 1.45D-09 XBig12= 3.02D-03 4.73D-03. 65 vectors produced by pass 4 Test12= 1.62D-14 1.45D-09 XBig12= 1.39D-06 9.99D-05. 22 vectors produced by pass 5 Test12= 1.62D-14 1.45D-09 XBig12= 2.16D-10 9.81D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.45D-09 XBig12= 7.05D-14 3.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 354 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.613 4.261 191.107 1.863 1.330 109.500 550.369 13.945 468.755 17.389 28.406 210.786 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1473.900S 2017-10-13T06:16:55.000+02:00 -100.74184 -100.73922 -100.73624 -100.73178 -18.80907 -18.80831 -10.03765 -10.03744 -10.01173 -10.01046 -10.00871 -10.00425 -9.99755 -9.98286 -9.97955 -9.96372 -9.96293 -9.96260 -9.22075 -9.21789 -9.21490 -9.21074 -7.04655 -7.04399 -7.04106 -7.03673 -7.03289 -7.03227 -7.03028 -7.02886 -7.02714 -7.02599 -7.02268 -7.02225 -1.01333 -0.98940 -0.86875 -0.84781 -0.82763 -0.82612 -0.78776 -0.77905 -0.74531 -0.70145 -0.69596 -0.68084 -0.61554 -0.59694 -0.57081 -0.55952 -0.51092 -0.50186 -0.47923 -0.47599 -0.45200 -0.43795 -0.43519 -0.43033 -0.42374 -0.41031 -0.40209 -0.39918 -0.38923 -0.38093 -0.37419 -0.37248 -0.35823 -0.34865 -0.32886 -0.31180 -0.30619 -0.29994 -0.29739 -0.29683 -0.29588 -0.27783 -0.26892 -0.25019 -0.24438 -0.23819 -0.19265 -0.10299 -0.08692 -0.07447 -0.06945 -0.05442 -0.04755 -0.04203 -0.03762 0.03792 0.05046 0.09021 0.09833 0.11062 0.11354 0.12176 0.13020 0.14645 0.16156 0.16727 0.17840 0.18764 0.19826 0.22406 0.22588 0.24101 0.25060 0.25978 0.27090 0.28469 0.29481 0.30033 0.30560 0.30964 0.31135 0.32531 0.32787 0.33552 0.33904 0.34625 0.35641 0.35785 0.36548 0.37127 0.37753 0.39300 0.40274 0.40442 0.42736 0.43924 0.44374 0.44800 0.45550 0.45757 0.47186 0.48747 0.49053 0.50032 0.51390 0.51967 0.52292 0.56941 0.57470 0.58193 0.59326 0.61522 0.62840 0.64395 0.66340 0.66817 0.67832 0.68422 0.69619 0.70135 0.71216 0.72670 0.74348 0.75710 0.78799 0.79715 0.80087 0.81110 0.81159 0.84953 0.85301 0.87745 0.90612 0.93028 0.95753 0.96001 0.96664 0.97906 0.99625 1.02786 1.04431 1.07418 1.11011 1.12990 1.14900 1.17519 1.18318 1.28595 1.33980 1.39754 1.63534 1.66703 5.84664 5.84819 5.85126 5.86092 5.87208 5.87528 5.87842 5.88012 5.88318 5.88445 5.91065 5.91762 8.74810 8.79438 8.83415 8.83959 22.17972 22.37120 22.45739 22.48696 22.52403 22.53613 22.56323 22.62075 22.63284 22.65449 22.70871 22.73242 41.49033 41.50631 217.64702 217.69959 217.74349 217.74837 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 Cl Cl Cl Cl O O C C C C C C C C C C C C H H H H 0.055036 -0.003328 0.033097 -0.025935 -0.111075 -0.099779 0.519386 0.468702 -0.581513 -0.261620 -0.366966 -0.311753 0.186447 -0.259187 0.151801 -0.111947 -0.196176 -0.209202 0.291904 0.292827 0.268532 0.270750 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 18 Cl Cl Cl Cl O O C C C C C C C C C C C C 0.055036 -0.003328 0.033097 -0.025935 -0.111075 -0.099779 0.519386 0.468702 -0.581513 0.030284 -0.366966 -0.018926 0.186447 -0.259187 0.151801 -0.111947 0.072356 0.061547 0.00000 2.16944986e+00 -1.56022600e+00 -2.19595832e-01 2.72612964e+02 4.26087326e+00 1.91106537e+02 1.86254227e+00 1.32957608e+00 1.09500393e+02 -5.2615 -2.4214 -0.0009 -0.0003 0.0015 4.4039 28.1145 43.0982 60.1177 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 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 28.1015 43.0971 60.1171 63.2220 72.7856 91.2967 140.3245 191.2010 197.3211 215.8519 252.1968 282.9806 289.2604 294.7499 300.7196 313.2838 321.3702 355.9374 395.4769 429.0191 453.9042 503.2658 514.8230 566.4412 591.8019 615.3273 649.3687 668.3958 697.1399 727.2776 799.1979 815.8473 833.5918 841.8661 888.8483 895.6164 925.5829 952.1541 1019.2098 1077.3947 1088.4878 1110.7185 1134.9638 1175.4159 1240.6044 1274.0703 1331.4322 1359.1960 1387.3075 1443.8578 1530.6646 1555.3191 1569.5301 1591.1539 1594.4618 1607.2236 3167.7721 3169.6163 3175.6533 3185.8014 23.4590 14.3314 15.5739 8.7402 20.4575 11.4232 27.0436 10.7494 12.1183 9.9815 11.9289 12.6472 11.8747 8.0441 7.6839 18.9057 7.1887 16.1212 5.7941 5.6299 4.6470 8.1098 6.2835 9.0189 6.9275 8.9357 6.2990 7.0484 8.5224 4.4977 9.5578 1.3462 11.2598 10.3810 1.3915 1.5189 7.5989 1.3503 7.7555 5.4317 2.0859 4.4863 1.4577 4.8738 1.8101 1.6606 1.9321 8.3170 4.3428 2.7036 11.2125 6.9048 12.0739 10.0747 9.6798 8.0588 1.0893 1.0924 1.0932 1.0981 0.0109 0.0157 0.0332 0.0206 0.0639 0.0561 0.3137 0.2315 0.2780 0.2740 0.4470 0.5967 0.5854 0.4118 0.4094 1.0932 0.4374 1.2034 0.5339 0.6105 0.5641 1.2102 0.9812 1.7050 1.4295 1.9934 1.5650 1.8553 2.4404 1.4017 3.5968 0.5279 4.6099 4.3349 0.6477 0.7178 3.8356 0.7213 4.7466 3.7148 1.4561 3.2610 1.1063 3.9674 1.6414 1.5882 2.0180 9.0527 4.9245 3.3207 15.4779 9.8411 17.5242 15.0282 14.4993 12.2651 6.4402 6.4664 6.4953 6.5663 0.0921 1.4235 0.0441 0.4420 0.0635 0.9226 0.2543 2.9293 2.5438 0.7013 0.3417 0.9277 0.7661 2.9044 0.8188 0.3848 0.9675 2.8249 1.1860 1.3745 4.0039 22.2216 46.5414 25.1780 29.4461 2.7236 6.2228 14.1880 26.6663 1.0452 33.9058 41.8648 0.7640 0.5137 15.1734 5.2478 49.2542 0.0309 64.2008 24.3302 52.9123 66.9002 7.3505 64.8391 10.7831 24.8062 56.0262 2.0760 46.2238 72.2625 98.1729 29.2201 169.7469 33.0356 9.2454 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