Gaussian 09 GINC-KIMIK2124 CBGUSER 000092261 EM64L-G09RevD.01 20-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 245.87499999999994 0 1 AuxInfo=1/0/N:12,10,11,9,8,7,4,2,3,1,6,5/E:(2,3)(5,6)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClClClClOOC3C3C3C3C3C3HH/rB:;;;;;s5;s6;s1s7s8;s2s8;s3s7;s4s10s11;s5;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16145.inp" -scrdir="/scratch/" chk=000092261.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 000092261 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 16 16 12 12 12 12 12 12 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 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 5 6 6 7 7 8 8 10 11 9 10 11 12 7 13 8 14 9 11 9 10 12 12 1.7315 1.737 1.7368 1.7404 1.3661 0.9729 1.3662 0.9728 1.3947 1.3949 1.3949 1.3949 1.395 1.395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 5 5 9 6 6 9 1 1 7 2 2 8 3 3 7 4 4 10 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 9 11 11 9 10 10 7 8 8 8 12 12 7 12 12 10 11 11 108.5062 108.4742 119.811 120.1922 119.9968 119.7812 120.2179 120.0009 119.9541 120.0396 120.0063 118.4854 121.5189 119.9958 118.5014 121.4926 120.006 120.0328 119.973 119.9942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 5 5 11 11 5 5 9 9 6 6 10 10 6 6 9 9 2 2 8 8 3 3 7 7 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 7 7 8 8 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 9 11 9 10 1 8 1 8 3 12 3 12 1 7 1 7 2 12 2 12 4 11 4 11 4 10 4 10 -0.0166 -179.9923 179.999 0.0038 0.0023 -179.971 179.978 0.0047 -0.0207 179.9662 -179.9964 -0.0095 0.0316 -179.9952 -179.9732 0.0 -0.0236 179.9951 179.9812 0.0 -0.0073 -179.9854 179.9734 -0.0047 0.0178 179.996 -179.9687 0.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 72 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 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= 4278 NPrTT= 20354 LenC2= 3653 LenP2D= 11734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.39D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02139 0.02140 0.02153 0.02154 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02158 0.14935 0.16008 0.17815 0.25000 0.25000 0.25000 0.25000 0.25000 0.25063 0.25409 0.28340 0.28948 0.31576 0.31984 0.32145 0.42862 0.42966 0.46290 0.46466 0.47518 0.50873 0.51697 0.51982 0.52809 0.54138 RFO step: Lambda=-5.21275400D-06. 1 2 3 0.00075332 0.00000101 0.00000000 0.00000061 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 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 3.42306 3.43331 3.39524 3.39852 2.61831 1.88174 2.61988 1.88073 2.67542 2.68239 2.66410 2.68023 2.66450 2.66777 1.92172 1.92199 2.14188 2.06101 2.08030 2.06609 2.15413 2.06297 2.06567 2.09414 2.12337 2.04356 2.12625 2.11338 2.06769 2.12365 2.09185 2.09142 2.09726 2.09450 -0.00005 3.14157 -3.14155 0.00004 0.00002 -3.14157 3.14159 -0.00001 0.00000 3.14158 -3.14157 0.00002 -0.00001 3.14159 3.14159 0.00000 -0.00001 -3.14158 3.14157 0.00000 0.00000 -3.14156 3.14157 0.00001 0.00001 3.14157 -3.14158 -0.00002 0.00041 0.00025 -0.00046 -0.00049 -0.00057 -0.00019 -0.00064 -0.00013 -0.00007 0.00003 -0.00010 0.00015 0.00015 -0.00012 0.00015 0.00020 0.00003 0.00024 -0.00026 0.00032 0.00013 -0.00045 -0.00009 -0.00040 0.00048 -0.00028 0.00006 0.00022 -0.00009 -0.00005 0.00014 0.00026 -0.00013 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00144 0.00139 0.00040 0.00052 -0.00011 0.00023 -0.00022 0.00023 -0.00041 -0.00014 -0.00043 -0.00037 -0.00089 -0.00065 -0.00030 -0.00052 0.00058 0.00016 -0.00074 0.00049 0.00059 -0.00109 -0.00070 -0.00035 0.00105 -0.00051 -0.00017 0.00068 -0.00019 0.00001 0.00018 -0.00034 0.00043 -0.00008 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00107 0.00055 -0.00147 -0.00167 -0.00114 -0.00044 -0.00125 -0.00032 -0.00004 0.00027 0.00008 0.00053 0.00089 0.00012 0.00090 0.00135 -0.00019 0.00104 -0.00085 0.00121 0.00022 -0.00143 -0.00022 -0.00137 0.00158 -0.00123 0.00049 0.00074 -0.00020 -0.00025 0.00045 0.00135 -0.00085 -0.00050 0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00000 0.00002 -0.00004 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00005 0.00004 -0.00002 -0.00001 0.00004 -0.00003 0.00003 0.00250 0.00194 -0.00107 -0.00115 -0.00125 -0.00021 -0.00146 -0.00009 -0.00044 0.00012 -0.00035 0.00016 0.00000 -0.00053 0.00060 0.00083 0.00039 0.00120 -0.00159 0.00171 0.00081 -0.00252 -0.00091 -0.00172 0.00263 -0.00175 0.00032 0.00143 -0.00039 -0.00024 0.00063 0.00100 -0.00042 -0.00058 0.00003 0.00000 -0.00003 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00004 0.00003 -0.00001 -0.00002 0.00003 -0.00003 0.00002 3.42556 3.43524 3.39418 3.39738 2.61706 1.88152 2.61842 1.88064 2.67498 2.68251 2.66375 2.68039 2.66450 2.66723 1.92231 1.92281 2.14227 2.06221 2.07871 2.06780 2.15494 2.06045 2.06475 2.09243 2.12600 2.04181 2.12656 2.11481 2.06730 2.12341 2.09248 2.09243 2.09684 2.09392 -0.00001 3.14157 -3.14158 0.00002 0.00000 3.14158 -3.14158 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14158 3.14158 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00001 3.14158 -3.14158 -0.00001 -0.00001 -3.14159 3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000643 0.000209 0.003076 0.000753 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.278096e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 5 6 6 7 7 8 8 10 11 9 10 11 12 7 13 8 14 9 11 9 10 12 12 1.8114 1.8168 1.7967 1.7984 1.3855 0.9958 1.3864 0.9952 1.4158 1.4195 1.4098 1.4183 1.41 1.4117 -DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 7 8 5 5 9 6 6 9 1 1 7 2 2 8 3 3 7 4 4 10 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 9 11 11 9 10 10 7 8 8 8 12 12 7 12 12 10 11 11 110.1063 110.1218 122.7205 118.0871 119.1924 118.3782 123.4226 118.1992 118.354 119.9855 121.6604 117.0874 121.8249 121.0877 118.4701 121.6759 119.854 119.8297 120.164 120.0062 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 13 13 14 14 5 5 11 11 5 5 9 9 6 6 10 10 6 6 9 9 2 2 8 8 3 3 7 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 7 7 8 8 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 9 11 9 10 1 8 1 8 3 12 3 12 1 7 1 7 2 12 2 12 4 11 4 11 4 10 4 -0.0026 179.9989 -179.9975 0.0021 0.0013 180.0011 -180.0002 -0.0004 -0.0003 -180.0005 180.0012 0.0009 -0.0007 -180.0004 179.9997 0.0 -0.0007 180.0005 -180.0011 0.0 0.0 180.0016 -180.0012 0.0004 0.0004 -180.0012 180.0007 -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 0 245.87499999999994 AuxInfo=1/0/N:12,10,11,9,8,7,4,2,3,1,6,5/E:(2,3)(5,6)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClClClClOOC3C3C3C3C3C3HH/rB:;;;;;s5;s6;s1s7s8;s2s8;s3s7;s4s10s11;s5;s6;/rC:;;;;;;;;;;;;;; 0.000000 5.397175 0.000000 5.395774 5.469201 0.000000 6.261701 3.174230 3.171859 0.000000 2.955241 5.892555 2.931136 5.111882 0.000000 2.956941 2.931437 5.892258 5.113160 4.777301 0.000000 2.711998 4.526534 2.697110 4.018461 1.366117 3.661639 0.000000 2.713341 2.697050 4.526163 4.018955 3.661842 1.366197 2.416000 0.000000 1.731500 4.001273 4.001006 4.530201 2.388717 2.388626 1.394719 1.394949 0.000000 4.010533 1.736999 4.028573 2.721260 4.156024 2.393843 2.789912 1.394900 2.416091 0.000000 4.009554 4.028968 1.736818 2.720428 2.393466 4.155901 1.394900 2.789711 2.415843 2.416100 0.000000 4.521300 2.738003 2.737470 1.740401 3.664987 3.665208 2.416165 2.416066 2.789800 1.394992 1.394963 0.000000 2.328139 6.260583 3.901327 5.894843 0.972878 4.678172 1.912193 3.774566 2.385684 4.557261 3.190104 4.328206 0.000000 3.926670 2.301154 6.278033 4.977754 5.545304 0.972775 4.327514 1.911818 3.186747 2.393244 4.560702 3.781649 5.545136 0.000000 0.6395802 0.5202395 0.2868850 -18.82136 -10.01285 -10.01063 -9.99928 -9.99142 -9.98767 -9.98613 -9.23277 -9.22839 -9.21329 -9.20277 -7.05824 -7.05395 -7.04475 -7.04394 -7.04021 -7.03965 -7.03937 -7.02900 -7.02511 -7.02412 -7.01450 -7.01357 -1.02844 -1.02396 -0.88390 -0.85430 -0.84172 -0.80909 -0.78028 -0.69912 -0.68656 -0.60334 -0.59696 -0.55776 -0.51064 -0.50191 -0.47102 -0.44035 -0.43805 -0.41641 -0.41020 -0.38735 -0.37462 -0.34933 -0.34478 -0.33170 -0.32963 -0.32616 -0.31410 -0.30878 -0.30051 -0.27499 -0.27320 -0.22834 -0.21653 -0.06951 -0.06730 -0.05328 -0.01247 0.00492 0.03464 0.04764 0.05293 0.08047 0.15516 0.15827 0.19230 0.21936 0.22780 0.23429 0.23699 0.30907 0.31628 0.31722 0.33579 0.34260 0.35367 0.36574 0.36894 0.38250 0.38398 0.38971 0.39977 0.45637 0.46001 0.47900 0.49141 0.49827 0.52587 0.53382 0.57102 0.58195 0.60205 0.64448 0.64951 0.65506 0.66316 0.66405 0.69064 0.70808 0.71451 0.72467 0.75205 0.75939 0.77390 0.78551 0.83253 0.87901 0.89896 0.92961 0.94331 0.96762 1.00706 1.04445 1.05659 1.06803 1.08986 1.15746 1.17261 1.25398 1.68029 1.73071 5.81832 5.82449 5.84006 5.85068 5.85163 5.86714 5.87666 5.87979 5.89118 5.89517 5.90399 5.97182 8.67960 8.86494 8.88545 8.95536 22.17133 22.51068 22.51600 22.62871 22.63778 22.77757 41.48253 41.50633 217.57173 217.78803 217.81059 217.88132 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 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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 H 1S 2S 14 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 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 H 1S|2S|14 H 1S|2S 0.74383 1.22402 0.97478 1.00936 1.09292 0.92814 1.78220 1.80288 1.80314 0.22841 0.22662 0.22736 0.66849 0.93230 0.92801 0.50691 0.90400 0.95702 0.74383 1.22402 0.97480 1.00936 1.09151 0.92970 1.79823 1.78682 1.80324 0.22710 0.22802 0.22736 0.87193 0.72753 0.92928 0.82052 0.59491 0.96011 0.74383 1.22402 0.97475 1.00945 1.09606 0.91285 1.79905 1.78647 1.80256 0.22701 0.22819 0.22745 0.88379 0.72179 0.91993 0.81207 0.59399 0.95295 0.74384 1.22401 0.97481 1.00943 1.09561 0.91597 1.78133 1.80440 1.80234 0.22863 0.22656 0.22742 0.65594 0.95216 0.91751 0.50311 0.91146 0.94988 1.13226 0.85945 0.95061 0.88322 1.04660 1.12620 1.30527 0.21196 0.35214 0.51186 1.13225 0.85946 0.94950 0.88287 1.18619 0.98684 1.30735 0.37936 0.18922 0.51316 1.17430 0.81396 0.77327 0.17507 0.91547 0.82560 0.84314 -0.34084 -0.05638 0.16559 1.17430 0.81396 0.77285 0.17478 0.90280 0.83533 0.84706 -0.28872 -0.11331 0.16219 1.17415 0.81403 0.72764 0.69399 0.78332 0.94239 0.93527 -0.02761 0.35184 0.29540 1.17417 0.81401 0.72631 0.68015 0.89678 0.82014 0.93471 0.08887 0.03609 0.27761 1.17420 0.81401 0.72876 0.68532 0.89639 0.83463 0.90927 0.09502 0.01721 0.25743 1.17430 0.81393 0.73769 0.62768 0.80340 0.93929 0.86606 -0.07779 -0.01987 0.23306 0.48465 0.15790 0.48411 0.15861 -1.0499 -1.6550 0.0004 1.9599 -94.9170 -93.8336 -96.0681 -5.5350 -0.0011 0.0002 0.0226 1.1060 -1.1286 -5.5350 -0.0011 0.0002 -67.5813 -39.6090 -0.0196 -19.1581 23.1658 0.0051 -19.0746 0.5860 -0.0079 -0.0019 -2134.3702 -1725.6939 -99.3223 -56.6912 -0.0106 5.2261 0.0223 0.0001 0.0218 -658.7406 -393.7125 -325.3493 0.0113 0.0003 1.3661 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.87499999999994 AuxInfo=1/0/N:12,10,11,9,8,7,4,2,3,1,6,5/E:(2,3)(5,6)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClClClClOOC3C3C3C3C3C3HH/rB:;;;;;s5;s6;s1s7s8;s2s8;s3s7;s4s10s11;s5;s6;/rC:;;;;;;;;;;;;;; 0.000000 5.550310 0.000000 5.532084 5.626795 0.000000 6.422388 3.262670 3.258954 0.000000 3.055172 6.024924 2.949959 5.190958 0.000000 2.994448 3.044258 6.029489 5.250839 4.860129 0.000000 2.778757 4.639600 2.770274 4.110243 1.385550 3.712987 0.000000 2.796647 2.767526 4.644647 4.113654 3.746137 1.386382 2.467215 0.000000 1.811405 4.081429 4.089766 4.611130 2.458624 2.401549 1.415772 1.409780 0.000000 4.105891 1.816827 4.114402 2.783001 4.208462 2.469781 2.823462 1.418316 2.426684 0.000000 4.103485 4.135411 1.796686 2.789036 2.405522 4.233844 1.419458 2.848345 2.445330 2.443753 0.000000 4.623970 2.826774 2.807998 1.798421 3.699281 3.749592 2.450070 2.462704 2.812759 1.409993 1.411721 0.000000 2.450655 6.449349 3.945611 6.023068 0.995772 4.804121 1.964659 3.909449 2.506253 4.665274 3.244411 4.412684 0.000000 3.989410 2.441663 6.475845 5.168746 5.672622 0.995239 4.429732 1.965170 3.237951 2.522331 4.695260 3.923497 5.710609 0.000000 0.6085440 0.4962548 0.2733465 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= 146 146 146 146 147 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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= 4278 NPrTT= 20354 LenC2= 3638 LenP2D= 11594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.84D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 146 146 146 146 146 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -2219.52069262749 -2219.52143430360 -0.000741676116 -2219.65200452116 -0.130570217555 -2219.64448529442 0.007519226740 -2219.67381775080 -0.029332456383 -2219.68164892675 -0.007831175946 -2219.68179597443 -0.000147047688 -2219.68180968008 -0.000013705642 -2219.68181134447 -0.000001664394 -2219.68182215511 -0.000010810639 -2219.68182245204 -0.000000296930 -2219.68182222325 0.000000228788 -2219.68182251908 -0.000000295829 -2219.68182252024 -0.000000001165 -2219.68182252058 -0.000000000332 -2219.68182252056 0.000000000015 -2219.68182252060 -0.000000000035 -2219.68182252059 0.000000000002 -2219.68182252 18 2.213834133578e+03 -7.485218867194e+03 1.939326949552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017019. IVT= 93770 IEndB= 93770 NGot= 4160749568 MDV= 4085667418 LenX= 4085667418 LenY= 4085642641 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.13075609e-01 -6.51128072e-01 1.72787719e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 17 8 8 6 6 6 6 6 6 1 1 -0.037449791 -0.000883892 0.000002808 0.018323232 -0.032833782 0.000001668 0.013485231 0.026673936 0.000001322 0.027874292 -0.000087877 -0.000002303 0.015466549 0.019663784 -0.000016166 -0.024894804 0.002314033 0.000006629 -0.007645432 0.000757475 0.000020577 -0.004419714 -0.003153858 -0.000029614 0.023487590 -0.013055030 0.000004703 -0.000895551 0.024059878 0.000004847 -0.001736772 -0.005104513 -0.000004391 -0.008756670 -0.000588516 0.000004701 -0.021339629 0.001723268 0.000003835 0.008501469 -0.019484906 0.000001385 0.037449791 0.013925874 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2219.69566475248 -2219.69571678886 -0.000052036382 -2219.69570541347 0.000011375388 -2219.69572615487 -0.000020741401 -2219.69572656193 -0.000000407060 -2219.69572661533 -0.000000053393 -2219.69572661749 -0.000000002166 -2219.69572661830 -0.000000000813 -2219.69572661841 -0.000000000108 -2219.69572661838 0.000000000037 -2219.69572662 10 2.212885322994e+03 -7.431611337670e+03 1.913203440324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017019. IVT= 93770 IEndB= 93770 NGot= 4160749568 MDV= 4085667418 LenX= 4085667418 LenY= 4085642641 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -100.749063 -100.745143 -100.733626 -100.724760 -18.831254 -18.827908 -10.024149 -10.021527 -10.010609 -10.004124 -9.999614 -9.997770 -9.227733 -9.223718 -9.212424 -9.203423 -7.053742 -7.049775 -7.039852 -7.039070 -7.039011 -7.035703 -7.035139 -7.030118 -7.024256 -7.023399 -7.015209 -7.014365 -1.017560 -1.013543 -0.868091 -0.832687 -0.822415 -0.795692 -0.773129 -0.700744 -0.689956 -0.602445 -0.595095 -0.552890 -0.505048 -0.497059 -0.462625 -0.431813 -0.430974 -0.407949 -0.402896 -0.381226 -0.365704 -0.352183 -0.348392 -0.324967 -0.323074 -0.321698 -0.309716 -0.304868 -0.298710 -0.275536 -0.275416 -0.233936 -0.222142 -0.098424 -0.075475 -0.064475 -0.044706 -0.025179 0.004391 0.027168 0.035298 0.065412 0.130601 0.140712 0.188970 0.207117 0.223050 0.227558 0.234654 0.308532 0.315095 0.319362 0.330759 0.333759 0.339632 0.350252 0.358804 0.373468 0.380200 0.387240 0.403469 0.441087 0.458903 0.473850 0.486690 0.495828 0.504579 0.516932 0.577707 0.585326 0.604018 0.635310 0.648332 0.654352 0.655299 0.660016 0.685836 0.700317 0.703230 0.716938 0.732958 0.753988 0.773368 0.783793 0.812921 0.861640 0.882592 0.926306 0.928628 0.949984 0.994803 1.025438 1.042076 1.062871 1.089122 1.153204 1.163379 1.238211 1.669615 1.720785 5.820430 5.820646 5.841831 5.851256 5.852957 5.871490 5.876879 5.877139 5.891571 5.893381 5.901656 5.967533 8.647173 8.820915 8.843338 8.918751 22.161713 22.499099 22.504392 22.605459 22.618857 22.743684 41.471751 41.497075 217.530014 217.729992 217.755872 217.835304 137.016886 137.016918 137.016845 137.016890 29.116402 29.116360 15.955925 15.956062 15.955911 15.955138 15.954661 15.955372 21.398614 21.398738 21.398421 21.398608 20.479400 20.479425 20.497284 20.498997 20.478328 20.497662 20.498994 20.478379 20.498152 20.498723 20.498339 20.499017 2.542120 2.571499 2.011806 2.532613 2.637884 2.897417 2.604201 2.271800 2.435195 2.020385 1.987028 1.828686 1.719606 1.874596 2.241370 1.186822 2.217905 2.208278 2.243797 1.642546 1.617245 2.351353 2.332571 2.218633 2.262153 2.342986 2.461935 2.336692 2.399778 2.214742 2.630797 2.024998 2.042773 2.801845 1.855666 1.956714 2.838720 2.827116 2.989242 1.926249 1.841249 2.224152 2.857410 2.328094 1.375510 1.703557 1.666641 1.694745 1.272543 1.453711 1.469937 1.630110 2.252173 2.688458 2.553268 2.614290 1.854443 1.731991 1.538911 1.583773 2.479026 2.279688 2.091404 2.465767 2.574638 2.511241 3.696385 1.779666 2.827081 3.075863 3.053620 3.195013 3.135403 3.088787 2.931178 3.040508 2.989148 2.721699 3.137330 2.888251 2.953544 2.766833 2.741665 2.722446 2.929464 3.012182 2.878837 3.005405 3.091082 3.031779 2.974279 2.903323 2.801329 3.027983 3.384514 3.928866 3.957598 4.266731 5.050104 5.107174 16.523037 16.517576 16.513739 16.514102 16.569000 16.570665 16.555744 16.512594 16.550412 16.514882 16.585850 16.498615 34.789523 34.889921 34.901185 34.927885 57.408428 57.406864 57.408163 57.394273 57.396120 57.384752 105.846695 105.845143 561.761109 561.987314 562.010036 562.090621 2.212885322994D+03 PT396.600S 2017-06-20T03:50:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl O O C C C C C C H H 0.059605 0.051737 0.083791 0.075612 -0.379579 -0.386217 0.710826 0.718760 -0.690440 -0.448834 -0.412236 -0.097766 0.357455 0.357285 0.00000 -18.82791 -10.02415 -10.02153 -10.01061 -10.00412 -9.99961 -9.99777 -9.22773 -9.22372 -9.21242 -9.20342 -7.05374 -7.04977 -7.03985 -7.03907 -7.03901 -7.03570 -7.03514 -7.03012 -7.02426 -7.02340 -7.01521 -7.01436 -1.01756 -1.01354 -0.86809 -0.83269 -0.82242 -0.79569 -0.77313 -0.70074 -0.68996 -0.60244 -0.59510 -0.55289 -0.50505 -0.49706 -0.46262 -0.43181 -0.43097 -0.40795 -0.40290 -0.38123 -0.36570 -0.35218 -0.34839 -0.32497 -0.32307 -0.32170 -0.30972 -0.30487 -0.29871 -0.27554 -0.27542 -0.23394 -0.22214 -0.09842 -0.07548 -0.06448 -0.04471 -0.02518 0.00439 0.02717 0.03530 0.06541 0.13060 0.14071 0.18897 0.20712 0.22305 0.22756 0.23465 0.30853 0.31509 0.31936 0.33076 0.33376 0.33963 0.35025 0.35880 0.37347 0.38020 0.38724 0.40347 0.44109 0.45890 0.47385 0.48669 0.49583 0.50458 0.51693 0.57771 0.58533 0.60402 0.63531 0.64833 0.65435 0.65530 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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 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 H 1S|2S|14 H 1S|2S 0.74385 1.22399 0.97501 1.00973 1.09425 0.92928 1.78096 1.80282 1.80320 0.22896 0.22693 0.22760 0.64664 0.92800 0.92590 0.53731 0.92829 0.97020 0.74385 1.22399 0.97504 1.00968 1.09349 0.92987 1.79790 1.78581 1.80331 0.22747 0.22851 0.22759 0.86359 0.70919 0.92733 0.84558 0.62535 0.97249 0.74385 1.22399 0.97499 1.00962 1.09826 0.91556 1.79896 1.78536 1.80270 0.22720 0.22855 0.22758 0.88024 0.70389 0.91989 0.83168 0.60943 0.96130 0.74385 1.22399 0.97505 1.00957 1.09789 0.91769 1.78016 1.80432 1.80256 0.22904 0.22671 0.22755 0.63666 0.94929 0.91861 0.52230 0.92628 0.95908 1.13232 0.85940 0.95268 0.89483 1.04391 1.10420 1.30570 0.22861 0.34754 0.51306 1.13231 0.85941 0.95193 0.89448 1.17064 0.97590 1.30868 0.38047 0.19837 0.51396 1.17437 0.81401 0.77127 0.22785 0.89913 0.81744 0.83513 -0.24758 -0.06243 0.17697 1.17436 0.81402 0.77105 0.22338 0.89034 0.82588 0.84023 -0.22629 -0.06173 0.17397 1.17429 0.81406 0.72574 0.72135 0.74722 0.92458 0.92125 -0.01298 0.22900 0.29131 1.17431 0.81405 0.72394 0.71040 0.86931 0.79389 0.92131 0.01803 0.00452 0.27590 1.17431 0.81404 0.72714 0.71373 0.87797 0.81041 0.89569 0.07035 0.01239 0.25848 1.17439 0.81398 0.73573 0.66110 0.78245 0.92346 0.85625 -0.06628 -0.04224 0.23523 0.47151 0.16103 0.47127 0.15977 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl O O C C C C C C H H 0.017095 0.009969 0.056954 0.049408 -0.382238 -0.386142 0.593834 0.574795 -0.535823 -0.305667 -0.354515 -0.074084 0.367454 0.368959 0.00000 -5.00376180e-01 -6.16142823e-01 -9.75052350e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2718 -1.5661 0.0000 2.0175 -95.6408 -92.6296 -96.7916 -5.4679 -0.0002 -0.0001 -0.6201 2.3910 -1.7709 -5.4679 -0.0002 -0.0001 -70.3942 -41.7595 -0.0005 -24.9053 25.1096 0.0013 -20.2093 0.5999 -0.0015 -0.0003 -2239.2340 -1785.6004 -100.6166 -63.9991 0.0147 5.5350 -0.0425 0.0195 -0.0468 -684.0610 -413.6103 -341.9016 -0.0128 0.0062 0.5943 0 -2219.6957266 8.773E-9 4.471E-4 -0.4610394,1.7776614,-1.3166219,-4.065271,-0.0001595,-0.0000612 C01 [X(C6H2Cl4O2)] -0.5003762 -0.6161428 -0.0000098 @ -0.000409329 -0.000095005 0.000000156 0.000038429 -0.000264739 -0.000000402 -0.000231505 -0.000401593 -0.000000327 -0.000494554 0.000116736 -0.000000493 -0.000026601 -0.000670938 -0.000001143 0.000628377 0.000432702 0.000000171 -0.000505680 0.000920811 0.000002118 -0.001191203 -0.001097489 0.000000473 0.001315792 0.000218965 -0.000001361 -0.000142752 0.000649699 0.000000165 0.000258855 -0.000001728 -0.000001047 0.000746149 0.000056466 0.000001914 0.000169127 0.000102661 0.000000265 -0.000155107 0.000033454 -0.000000488 245.87499999999994 AuxInfo=1/0/N:12,10,11,9,8,7,4,2,3,1,6,5/E:(2,3)(5,6)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClClClClOOC3C3C3C3C3C3HH/rB:;;;;;s5;s6;s1s7s8;s2s8;s3s7;s4s10s11;s5;s6;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000092261 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H2Cl4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.87499999999994 0 1 AuxInfo=1/0/N:12,10,11,9,8,7,4,2,3,1,6,5/E:(2,3)(5,6)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClClClClOOC3C3C3C3C3C3HH/rB:;;;;;s5;s6;s1s7s8;s2s8;s3s7;s4s10s11;s5;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6305.inp" -scrdir="/scratch/" chk=000092261-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 000092261 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 16 16 12 12 12 12 12 12 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 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 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 (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| 0.001318 0.000449 0.003502 0.000972 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -7.498727e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1085.8268330354 156 344 156 61 61 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.87499999999994 AuxInfo=1/0/N:12,10,11,9,8,7,4,2,3,1,6,5/E:(2,3)(5,6)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClClClClOOC3C3C3C3C3C3HH/rB:;;;;;s5;s6;s1s7s8;s2s8;s3s7;s4s10s11;s5;s6;/rC:;;;;;;;;;;;;;; 0.000000 5.550310 0.000000 5.532084 5.626795 0.000000 6.422387 3.262670 3.258954 0.000000 3.055172 6.024924 2.949960 5.190958 0.000000 2.994449 3.044258 6.029490 5.250838 4.860130 0.000000 2.778756 4.639600 2.770274 4.110243 1.385550 3.712987 0.000000 2.796647 2.767526 4.644648 4.113654 3.746137 1.386382 2.467215 0.000000 1.811404 4.081429 4.089767 4.611130 2.458625 2.401549 1.415773 1.409780 0.000000 4.105891 1.816828 4.114402 2.783000 4.208462 2.469781 2.823462 1.418316 2.426684 0.000000 4.103485 4.135411 1.796686 2.789036 2.405522 4.233844 1.419458 2.848344 2.445331 2.443752 0.000000 4.623970 2.826774 2.807999 1.798420 3.699281 3.749592 2.450071 2.462704 2.812759 1.409993 1.411722 0.000000 2.450654 6.449349 3.945612 6.023067 0.995772 4.804121 1.964658 3.909448 2.506253 4.665273 3.244411 4.412684 0.000000 3.989411 2.441663 6.475846 5.168745 5.672622 0.995239 4.429732 1.965170 3.237951 2.522331 4.695260 3.923498 5.710609 0.000000 C6H2Cl4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.87499999999994 AuxInfo=1/0/N:12,10,11,9,8,7,4,2,3,1,6,5/E:(2,3)(5,6)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClClClClOOC3C3C3C3C3C3HH/rB:;;;;;s5;s6;s1s7s8;s2s8;s3s7;s4s10s11;s5;s6;/rC:;;;;;;;;;;;;;; 0.6085440 0.4962548 0.2733465 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= 4278 NPrTT= 20354 LenC2= 3638 LenP2D= 11594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.84D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 146 146 146 146 146 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -2219.55227058858 -2219.53957512150 0.012695467073 -2219.66386629302 -0.124291171512 -2219.65076689400 0.013099399018 -2219.68509776491 -0.034330870917 -2219.69550653496 -0.010408770042 -2219.69569467754 -0.000188142580 -2219.69571753319 -0.000022855656 -2219.69571964053 -0.000002107341 -2219.69573112704 -0.000011486503 -2219.69573133477 -0.000000207733 -2219.69573107500 0.000000259769 -2219.69573144406 -0.000000369057 -2219.69573144694 -0.000000002883 -2219.69573144747 -0.000000000526 -2219.69573144749 -0.000000000023 -2219.69573144749 0.000000000004 -2219.69573144749 -0.000000000002 -2219.69573145 18 2.212885320307e+03 -7.431611325985e+03 1.913203441195e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017267. IVT= 94018 IEndB= 94018 NGot= 4160749568 MDV= 4085667170 LenX= 4085667170 LenY= 4085642393 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= 12246 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 4160749268 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76927889. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.29D-14 2.22D-09 XBig12= 3.23D+02 1.16D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.29D-14 2.22D-09 XBig12= 6.97D+01 1.48D+00. 42 vectors produced by pass 2 Test12= 1.29D-14 2.22D-09 XBig12= 7.56D-01 1.83D-01. 42 vectors produced by pass 3 Test12= 1.29D-14 2.22D-09 XBig12= 2.91D-03 8.92D-03. 41 vectors produced by pass 4 Test12= 1.29D-14 2.22D-09 XBig12= 1.10D-06 1.55D-04. 19 vectors produced by pass 5 Test12= 1.29D-14 2.22D-09 XBig12= 3.50D-10 2.59D-06. 2 vectors produced by pass 6 Test12= 1.29D-14 2.22D-09 XBig12= 6.43D-14 3.77D-08. 2 vectors produced by pass 7 Test12= 1.29D-14 2.22D-09 XBig12= 2.47D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 232 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.715 0.101 142.546 0.002 -0.005 39.104 294.558 3.675 289.350 0.004 -0.012 54.291 (Enter /mnt/data/applications/G09/g09/l716.exe) PT346.600S 2017-06-20T03:51:40.000+02:00 -100.74906 -100.74514 -100.73363 -100.72476 -18.83125 -18.82791 -10.02415 -10.02153 -10.01061 -10.00412 -9.99961 -9.99777 -9.22773 -9.22372 -9.21242 -9.20342 -7.05374 -7.04977 -7.03985 -7.03907 -7.03901 -7.03570 -7.03514 -7.03012 -7.02426 -7.02340 -7.01521 -7.01437 -1.01756 -1.01354 -0.86809 -0.83269 -0.82242 -0.79569 -0.77313 -0.70074 -0.68996 -0.60244 -0.59509 -0.55289 -0.50505 -0.49706 -0.46262 -0.43181 -0.43097 -0.40795 -0.40290 -0.38123 -0.36570 -0.35218 -0.34839 -0.32497 -0.32307 -0.32170 -0.30971 -0.30487 -0.29871 -0.27554 -0.27542 -0.23394 -0.22214 -0.09842 -0.07548 -0.06447 -0.04471 -0.02518 0.00439 0.02717 0.03530 0.06541 0.13060 0.14071 0.18897 0.20712 0.22305 0.22756 0.23466 0.30853 0.31509 0.31936 0.33076 0.33376 0.33963 0.35025 0.35881 0.37347 0.38020 0.38724 0.40347 0.44109 0.45890 0.47386 0.48669 0.49583 0.50458 0.51693 0.57771 0.58533 0.60401 0.63531 0.64832 0.65435 0.65530 0.66002 0.68584 0.70032 0.70323 0.71694 0.73296 0.75399 0.77337 0.78379 0.81292 0.86165 0.88259 0.92631 0.92862 0.94998 0.99480 1.02544 1.04208 1.06287 1.08912 1.15320 1.16338 1.23821 1.66961 1.72078 5.82043 5.82064 5.84183 5.85125 5.85295 5.87149 5.87688 5.87714 5.89157 5.89339 5.90166 5.96753 8.64717 8.82092 8.84334 8.91875 22.16171 22.49910 22.50439 22.60546 22.61886 22.74368 41.47175 41.49707 217.53001 217.72999 217.75587 217.83530 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl O O C C C C C C H H 0.017099 0.009964 0.056954 0.049412 -0.382238 -0.386147 0.593845 0.574843 -0.535834 -0.305662 -0.354526 -0.074124 0.367453 0.368961 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Cl O O C C C C C C 0.017099 0.009964 0.056954 0.049412 -0.014785 -0.017186 0.593845 0.574843 -0.535834 -0.305662 -0.354526 -0.074124 0.00000 4.91196195e-01 6.23502394e-01 -1.02514834e-05 1.52714731e+02 1.00981789e-01 1.42546054e+02 1.94207546e-03 -5.08860650e-03 3.91041539e+01 -0.0019 -0.0013 0.0016 2.7230 6.0982 8.6372 73.3645 94.4589 112.4753 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 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 73.3596 94.4587 112.4751 183.4739 188.6040 192.9678 202.1152 279.1910 297.6531 314.0247 329.3740 335.7993 350.3816 373.5759 446.3227 464.3864 498.0305 583.8693 635.7634 648.5430 686.5803 711.6153 778.2895 866.5884 1033.9552 1076.6820 1186.0251 1205.9794 1309.0411 1376.7804 1416.1498 1433.7474 1570.4939 1593.8920 3482.4111 3490.4483 30.0280 11.1395 17.1834 9.3171 27.5441 29.6023 30.5334 8.4131 12.4650 9.1902 9.8073 9.2787 27.6905 13.0254 1.1203 1.1100 11.1181 11.3070 10.5292 6.8610 9.6048 11.1010 11.3459 12.6731 10.0551 11.4600 1.5637 1.4849 7.6694 7.5945 5.7059 5.1865 7.6883 8.7595 1.0649 1.0650 0.0952 0.0586 0.1281 0.1848 0.5773 0.6494 0.7349 0.3864 0.6507 0.5340 0.6269 0.6164 2.0029 1.0710 0.1315 0.1410 1.6248 2.2711 2.5075 1.7003 2.6676 3.3121 4.0492 5.6074 6.3334 7.8273 1.2960 1.2724 7.7431 8.4816 6.7421 6.2817 11.1726 13.1114 7.6087 7.6444 0.0056 0.0168 0.0793 1.7961 0.1004 0.1180 0.0072 3.9065 7.0678 0.3368 2.5191 11.2137 1.0354 0.4976 101.4170 190.2267 6.3694 0.0652 0.0006 12.3826 81.1119 71.8180 5.8839 12.9717 46.7286 8.6462 301.4343 176.4050 83.2462 48.0740 142.2593 73.6073 23.3587 29.2775 74.0972 72.3239 17 17 17 17 8 8 6 6 6 6 6 6 1 1 0.00 0.00 0.37 0.00 0.00 -0.35 0.00 0.00 -0.37 0.00 0.00 0.64 0.00 0.00 -0.17 0.00 0.00 -0.20 0.00 0.00 -0.09 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 -0.10 0.00 0.00 0.07 0.00 0.00 -0.12 0.00 0.00 -0.25 0.00 0.00 0.01 0.00 0.00 -0.22 0.00 0.00 0.22 0.00 0.00 0.01 0.00 0.00 -0.46 0.00 0.00 0.44 0.00 0.00 -0.18 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 0.47 0.00 0.00 0.36 0.00 0.00 0.26 0.00 0.00 0.25 0.00 0.00 -0.07 0.00 0.00 -0.36 0.00 0.00 -0.38 0.00 0.00 -0.28 0.00 0.00 -0.28 0.00 0.00 -0.22 0.00 0.00 -0.18 0.00 0.00 -0.17 0.00 0.00 -0.15 0.00 0.00 -0.31 0.00 0.00 -0.28 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.12 0.00 0.00 0.32 0.00 0.00 0.32 0.00 0.00 -0.16 0.00 0.00 -0.17 0.00 0.00 -0.24 0.00 0.00 -0.32 0.00 0.00 -0.29 0.00 0.00 -0.35 0.00 0.00 0.44 0.00 0.00 0.40 -0.01 0.60 0.00 0.30 -0.01 0.00 -0.46 0.07 0.00 0.04 -0.16 0.00 0.10 -0.17 0.00 0.06 -0.22 0.00 0.05 -0.19 0.00 0.00 -0.18 0.00 0.02 -0.14 0.00 0.03 -0.13 0.00 0.01 -0.14 0.00 0.04 -0.11 0.00 0.09 -0.14 0.00 0.10 -0.19 0.00 -0.20 0.09 0.00 0.48 0.40 0.00 0.40 -0.31 0.00 -0.25 -0.09 0.00 -0.16 0.00 0.00 -0.08 -0.11 0.00 -0.15 0.01 0.00 -0.14 -0.06 0.00 -0.15 -0.03 0.00 -0.14 0.00 0.00 -0.14 -0.01 0.00 -0.22 -0.01 0.00 -0.16 0.00 0.00 -0.02 -0.07 0.00 -0.03 0.27 0.00 -0.07 -0.28 0.00 0.15 -0.32 0.00 -0.04 0.73 0.00 0.04 -0.11 0.00 -0.04 -0.12 0.00 -0.01 -0.12 0.00 -0.01 -0.13 0.00 -0.01 -0.11 0.00 0.04 -0.17 0.00 -0.05 -0.18 0.00 -0.01 -0.13 0.00 0.03 -0.06 0.00 -0.06 -0.14 0.00 0.04 -0.12 0.00 0.17 -0.02 0.00 -0.14 -0.06 0.00 -0.02 0.05 0.00 0.29 0.18 0.00 -0.36 0.22 0.00 0.05 0.03 0.00 -0.04 0.04 0.00 0.01 0.09 0.00 -0.03 -0.11 0.00 0.02 -0.10 0.00 -0.01 -0.10 0.00 0.26 0.40 0.00 -0.60 0.04 0.00 0.34 0.05 0.00 0.08 -0.13 0.00 0.07 0.13 0.00 -0.23 -0.02 0.00 -0.33 -0.14 0.00 -0.24 0.09 0.00 0.01 0.06 0.00 0.03 -0.07 0.00 0.20 -0.01 0.00 0.01 -0.10 0.00 -0.02 0.11 0.00 -0.14 0.00 0.00 -0.29 -0.46 0.00 -0.44 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