Gaussian 09 GINC-KIMIK2028 CBGUSER 000034586 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 247.03319999999985 0 1 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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/rA:22ClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s6;s7;s8;s1s9;s2s10s13;s11;s12s15;s9;s10;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8677.inp" -scrdir="/scratch/" chk=000034586.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000034586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 4 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 15 15 16 13 14 5 7 6 8 6 9 10 8 11 12 13 17 14 18 15 19 16 20 14 16 21 22 1.7291 1.7293 1.372 1.3719 1.3718 1.3719 1.3939 1.3943 1.3945 1.3942 1.3944 1.3944 1.3952 1.0875 1.3952 1.0875 1.3952 1.0863 1.3952 1.0863 1.396 1.3961 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 6 3 3 6 4 4 5 3 3 8 4 4 7 5 5 13 6 6 14 7 7 15 8 8 16 1 1 9 2 2 10 11 11 16 12 12 15 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 6 9 9 5 10 10 8 11 11 7 12 12 13 17 17 14 18 18 15 19 19 16 20 20 9 14 14 10 13 13 16 21 21 15 22 22 115.721 115.7201 122.1372 117.6526 120.2103 122.1498 117.6523 120.1979 122.1336 117.6673 120.199 122.1383 117.6673 120.1944 119.6598 119.6318 120.7084 119.6604 119.6277 120.7119 119.671 120.6063 119.7227 119.6695 120.6099 119.7206 117.7485 122.1133 120.1382 117.732 122.1345 120.1335 120.1341 119.949 119.917 120.132 119.9465 119.9215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 7 7 5 5 8 8 6 6 3 3 9 9 3 3 6 6 4 4 5 5 3 3 11 11 3 3 8 8 4 4 7 7 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 1 1 9 9 11 11 21 21 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 5 5 7 7 6 6 8 8 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 6 9 8 11 5 10 7 12 4 10 4 10 13 17 13 17 14 18 14 18 4 12 4 12 15 19 15 19 16 20 16 20 1 14 1 14 2 13 2 13 16 21 16 21 15 22 15 22 2 10 2 10 12 22 12 22 -0.0038 179.982 -0.0011 -179.9957 0.0194 -179.9861 -0.0243 179.9861 -0.0059 179.9998 -179.9913 0.0144 179.9949 0.0009 -0.019 179.9869 -179.9994 -0.0256 -0.0048 179.969 0.016 -179.9947 -179.9895 -0.0001 179.9949 -0.012 0.0001 179.9932 179.99 -0.0046 0.0001 -179.9945 179.9829 0.0142 -0.0231 -179.9918 179.9035 0.0001 -0.0701 -179.9735 -0.0001 179.9972 -179.9932 0.0041 -0.0001 -179.998 179.9946 -0.0034 0.1289 -179.972 -179.9038 -0.0048 0.0001 179.998 -179.9972 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 132 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= 6786 NPrTT= 34282 LenC2= 5886 LenP2D= 19661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.28D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02064 0.02115 0.02134 0.02144 0.02145 0.02146 0.02146 0.02147 0.02148 0.02148 0.02149 0.02152 0.02154 0.02157 0.02157 0.02158 0.02158 0.02158 0.02159 0.15584 0.16000 0.16000 0.16000 0.16006 0.16023 0.20524 0.22000 0.22740 0.23500 0.23988 0.24500 0.25000 0.25000 0.25000 0.25000 0.25045 0.29292 0.32594 0.35108 0.35166 0.35240 0.35260 0.35271 0.35419 0.39133 0.42288 0.42339 0.42428 0.44253 0.45410 0.46379 0.46493 0.46495 0.46505 0.46596 0.47389 0.49453 0.49768 0.50616 0.52540 RFO step: Lambda=-7.02130034D-05 EMin= 2.06364983D-02 1 2 3 0.00153522 0.00000658 0.00000000 0.00000278 0.00000074 0.00000074 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.40811 3.40814 2.66911 2.68500 2.66904 2.68499 2.68477 2.64813 2.64813 2.68210 2.65175 2.65174 2.66876 2.06610 2.66875 2.06610 2.67390 2.06834 2.67389 2.06834 2.67176 2.67428 2.06856 2.06856 2.02644 2.02647 2.12992 2.05647 2.09680 2.12993 2.05649 2.09676 2.12681 2.05580 2.10057 2.12680 2.05581 2.10058 2.09129 2.08323 2.10866 2.09130 2.08323 2.10866 2.08519 2.07381 2.12418 2.08519 2.07382 2.12418 2.06858 2.11951 2.09510 2.06856 2.11950 2.09513 2.09742 2.08596 2.09981 2.09742 2.08595 2.09981 -0.00018 3.14140 0.00011 -3.14146 0.00016 -3.14148 -0.00022 3.14141 0.00004 -3.14150 -3.14153 0.00011 3.14156 -0.00008 -0.00005 3.14150 -3.14158 0.00008 -0.00003 -3.14156 0.00009 -3.14155 -3.14152 0.00003 3.14156 -0.00002 -0.00001 3.14159 3.14153 -0.00005 -0.00002 3.14158 3.14149 -0.00009 -0.00005 3.14155 -3.14147 -0.00010 0.00006 3.14143 -0.00002 -3.14159 3.14157 0.00000 -0.00001 3.14158 3.14158 -0.00002 -0.00005 -3.14141 3.14153 0.00016 0.00003 -3.14157 -3.14159 0.00000 0.00141 0.00140 0.00104 0.00192 0.00106 0.00192 -0.00164 0.00049 0.00049 -0.00232 -0.00001 -0.00001 -0.00069 -0.00047 -0.00068 -0.00047 -0.00033 -0.00038 -0.00033 -0.00038 -0.00225 -0.00142 -0.00022 -0.00022 -0.00096 -0.00096 0.00051 -0.00050 -0.00001 0.00051 -0.00050 0.00000 0.00045 -0.00047 0.00002 0.00045 -0.00047 0.00002 -0.00038 0.00021 0.00017 -0.00038 0.00021 0.00017 0.00009 -0.00013 0.00004 0.00009 -0.00013 0.00004 -0.00045 0.00007 0.00039 -0.00045 0.00007 0.00038 -0.00010 0.00013 -0.00003 -0.00011 0.00013 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00718 0.00717 0.00262 0.00401 0.00264 0.00402 0.00154 -0.00129 -0.00131 0.00048 -0.00136 -0.00136 -0.00082 0.00052 -0.00082 0.00052 0.00038 0.00049 0.00038 0.00050 -0.00093 -0.00015 0.00024 0.00024 -0.00350 -0.00350 0.00181 -0.00265 0.00084 0.00179 -0.00265 0.00086 0.00170 -0.00247 0.00077 0.00170 -0.00247 0.00077 -0.00212 0.00133 0.00079 -0.00212 0.00134 0.00078 -0.00129 -0.00151 0.00280 -0.00129 -0.00151 0.00281 -0.00059 -0.00068 0.00127 -0.00057 -0.00070 0.00127 0.00052 -0.00093 0.00041 0.00052 -0.00093 0.00040 -0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00004 0.00003 -0.00001 0.00006 0.00001 0.00007 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00005 -0.00002 0.00022 0.00001 0.00015 -0.00006 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00028 -0.00007 -0.00022 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00152 0.00151 0.00146 0.00265 0.00149 0.00265 -0.00465 0.00257 0.00258 -0.00588 0.00125 0.00126 -0.00079 -0.00188 -0.00078 -0.00188 -0.00065 -0.00150 -0.00064 -0.00150 -0.00487 -0.00308 -0.00073 -0.00073 -0.00171 -0.00173 0.00086 -0.00060 -0.00026 0.00087 -0.00061 -0.00025 0.00085 -0.00022 -0.00063 0.00086 -0.00023 -0.00063 -0.00026 0.00002 0.00024 -0.00027 0.00002 0.00024 0.00144 -0.00020 -0.00124 0.00144 -0.00021 -0.00124 -0.00137 0.00085 0.00053 -0.00137 0.00085 0.00051 -0.00081 0.00144 -0.00063 -0.00082 0.00144 -0.00063 0.00003 0.00008 0.00001 -0.00001 -0.00002 0.00002 0.00005 0.00004 -0.00002 -0.00006 -0.00007 -0.00011 -0.00002 0.00007 0.00003 0.00012 -0.00001 -0.00012 0.00003 -0.00008 -0.00005 -0.00004 -0.00003 -0.00002 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00013 0.00013 0.00004 0.00004 -0.00030 0.00013 -0.00018 0.00025 0.00001 -0.00002 0.00003 0.00000 0.00002 0.00002 0.00001 0.00001 0.00023 -0.00022 0.00023 -0.00022 -0.00002 -0.00002 0.00001 0.00001 0.00870 0.00868 0.00408 0.00666 0.00413 0.00667 -0.00311 0.00127 0.00127 -0.00540 -0.00011 -0.00011 -0.00160 -0.00136 -0.00160 -0.00136 -0.00027 -0.00100 -0.00027 -0.00100 -0.00579 -0.00324 -0.00049 -0.00049 -0.00521 -0.00523 0.00267 -0.00325 0.00058 0.00266 -0.00326 0.00060 0.00255 -0.00269 0.00014 0.00256 -0.00270 0.00014 -0.00238 0.00135 0.00103 -0.00239 0.00136 0.00103 0.00015 -0.00171 0.00156 0.00015 -0.00172 0.00157 -0.00196 0.00016 0.00180 -0.00194 0.00016 0.00178 -0.00029 0.00051 -0.00022 -0.00029 0.00052 -0.00022 0.00001 0.00010 0.00003 0.00000 -0.00004 0.00001 0.00008 0.00005 0.00000 -0.00006 -0.00009 -0.00015 -0.00001 0.00007 0.00007 0.00015 -0.00001 -0.00006 0.00004 -0.00001 -0.00008 -0.00005 -0.00004 -0.00002 0.00004 0.00004 0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 0.00017 0.00011 0.00009 0.00003 -0.00008 0.00014 -0.00003 0.00019 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00005 -0.00028 0.00001 -0.00021 -0.00002 -0.00002 0.00000 0.00001 3.41681 3.41682 2.67319 2.69167 2.67316 2.69167 2.68166 2.64940 2.64941 2.67670 2.65163 2.65163 2.66715 2.06474 2.66715 2.06474 2.67363 2.06734 2.67363 2.06734 2.66597 2.67104 2.06807 2.06807 2.02123 2.02124 2.13259 2.05322 2.09737 2.13259 2.05323 2.09736 2.12936 2.05311 2.10072 2.12936 2.05311 2.10072 2.08891 2.08458 2.10969 2.08891 2.08458 2.10969 2.08534 2.07210 2.12575 2.08534 2.07210 2.12575 2.06662 2.11967 2.09690 2.06662 2.11966 2.09691 2.09713 2.08646 2.09959 2.09713 2.08647 2.09959 -0.00017 3.14150 0.00014 -3.14147 0.00012 -3.14147 -0.00014 3.14147 0.00004 -3.14156 3.14156 -0.00004 3.14155 -0.00001 0.00002 -3.14154 -3.14159 0.00002 0.00000 -3.14157 0.00001 3.14159 -3.14156 0.00001 -3.14158 0.00002 0.00000 -3.14159 3.14156 -0.00003 -0.00001 3.14159 -3.14152 0.00002 0.00004 3.14158 -3.14155 0.00004 0.00002 -3.14157 -0.00001 3.14158 3.14158 -0.00001 0.00001 -3.14159 -3.14159 0.00000 -0.00010 3.14149 3.14154 -0.00005 0.00000 -3.14159 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002322 0.000554 0.006670 0.001535 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.297855e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 4 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 15 15 16 13 14 5 7 6 8 6 9 10 8 11 12 13 17 14 18 15 19 16 20 14 16 21 22 1.8035 1.8035 1.4124 1.4208 1.4124 1.4208 1.4207 1.4013 1.4013 1.4193 1.4032 1.4032 1.4122 1.0933 1.4122 1.0933 1.415 1.0945 1.415 1.0945 1.4138 1.4152 1.0946 1.0946 -DE/DX = 0.0014|-DE/DX = 0.0014|-DE/DX = 0.001|-DE/DX = 0.0019|-DE/DX = 0.0011|-DE/DX = 0.0019|-DE/DX = -0.0016|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0023|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0023|-DE/DX = -0.0014|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 6 3 3 6 4 4 5 3 3 8 4 4 7 5 5 13 6 6 14 7 7 15 8 8 16 1 1 9 2 2 10 11 11 16 12 12 15 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 6 9 9 5 10 10 8 11 11 7 12 12 13 17 17 14 18 18 15 19 19 16 20 20 9 14 14 10 13 13 16 21 21 15 22 22 116.1064 116.108 122.0356 117.8268 120.1376 122.0361 117.8284 120.1355 121.8574 117.7886 120.354 121.8565 117.7893 120.3542 119.8223 119.3605 120.8172 119.8226 119.36 120.8174 119.4725 118.8207 121.7068 119.4725 118.8211 121.7064 118.5209 121.4389 120.0402 118.5195 121.4387 120.0418 120.1733 119.5166 120.3102 120.1735 119.516 120.3105 -DE/DX = -0.001|-DE/DX = -0.001|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D52 D53 D54 D55 7 7 5 5 8 8 6 6 3 3 9 9 3 3 6 6 4 4 5 5 3 3 11 11 3 3 8 8 4 4 7 7 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 1 1 9 9 11 11 21 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 5 5 7 7 6 6 8 8 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 6 9 8 11 5 10 7 12 4 10 4 10 13 17 13 17 14 18 14 18 4 12 4 12 15 19 15 19 16 20 16 20 1 14 1 14 2 13 2 13 16 21 16 21 15 22 15 22 2 10 2 10 12 22 12 -0.0102 179.9887 0.0065 -179.9925 0.0091 -179.9936 -0.0128 179.9898 0.0024 -179.9948 180.0035 0.0063 179.9982 -0.0045 -0.0028 -180.0056 -179.9992 0.0043 -0.0019 -179.9983 0.0052 180.0025 -179.9958 0.0015 -180.0016 -0.0012 -0.0006 -180.0001 179.9965 -0.0031 -0.0009 179.9995 -180.0058 -0.005 -0.003 179.9978 -179.9931 -0.0059 0.0032 -180.0095 -0.0009 180.0004 179.9987 -0.0001 -0.0006 -180.0006 -180.0009 -0.0009 -0.003 180.0102 179.9962 0.0094 0.0014 -179.9986 -179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.03319999999985 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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/rA:22ClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s6;s7;s8;s1s9;s2s10s13;s11;s12s15;s9;s10;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.235001 0.000000 5.041401 5.886290 0.000000 5.886049 5.041312 2.853700 0.000000 3.983879 4.514590 1.371970 2.420711 0.000000 4.514522 3.984045 2.420711 1.371800 1.393900 0.000000 6.267436 6.617525 1.371917 2.420895 2.323400 2.709420 0.000000 6.617361 6.267367 2.420886 1.371863 2.709472 2.323200 1.394200 0.000000 2.680055 4.028851 2.366870 3.685528 1.394320 2.417223 3.597439 4.103711 0.000000 4.028559 2.679980 3.685656 2.366870 2.417223 1.394493 4.103832 3.597420 2.796900 0.000000 7.407938 7.995364 2.367072 3.685708 3.597635 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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 H 1S 2S 18 H 1S 2S 19 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74382 1.22403 0.97454 1.00966 1.09144 0.91836 1.78882 1.79732 1.80246 0.22785 0.22729 0.22751 0.75298 0.86022 0.91806 0.63638 0.80564 0.95820 0.74382 1.22403 0.97454 1.00966 1.09145 0.91836 1.78883 1.79732 1.80246 0.22785 0.22729 0.22751 0.75304 0.86011 0.91806 0.63655 0.80554 0.95822 1.13219 0.85942 0.94169 0.89380 0.98601 1.19185 1.30786 0.11805 0.35444 0.45525 1.13219 0.85942 0.94169 0.89374 0.98607 1.19191 1.30785 0.11795 0.35437 0.45520 1.17425 0.81398 0.77215 0.23228 0.83923 0.89986 0.86927 -0.08923 0.02754 0.20889 1.17425 0.81398 0.77214 0.23232 0.83926 0.89988 0.86925 -0.08923 0.02775 0.20889 1.17426 0.81397 0.77319 0.23271 0.83697 0.89974 0.87031 -0.07662 0.04041 0.21138 1.17426 0.81397 0.77318 0.23272 0.83695 0.89977 0.87032 -0.07665 0.04042 0.21139 1.17427 0.81404 0.74576 0.55441 0.89737 0.95628 0.80427 -0.01061 0.18956 0.22252 1.17427 0.81404 0.74576 0.55447 0.89732 0.95625 0.80422 -0.01071 0.18960 0.22256 1.17430 0.81408 0.74995 0.54833 0.91188 0.95301 0.78485 0.01943 0.17753 0.23796 1.17430 0.81408 0.74995 0.54838 0.91185 0.95300 0.78483 0.01944 0.17755 0.23798 1.17430 0.81395 0.74162 0.63661 0.84753 0.90120 0.86635 0.00305 -0.10976 0.24660 1.17430 0.81395 0.74161 0.63666 0.84747 0.90119 0.86632 0.00323 -0.10986 0.24660 1.17436 0.81415 0.75506 0.51497 0.93716 0.92520 0.76696 0.10224 -0.00652 0.24133 1.17436 0.81415 0.75505 0.51501 0.93712 0.92519 0.76696 0.10224 -0.00650 0.24135 0.50868 0.20237 0.50868 0.20237 0.51443 0.22012 0.51443 0.22012 0.51889 0.24018 0.51887 0.24023 3.1072 -0.0001 -0.0003 3.1072 -102.7855 -98.7991 -108.1386 -0.0011 0.0008 -0.0015 0.4556 4.4420 -4.8976 -0.0011 0.0008 -0.0015 276.4774 0.0015 0.0122 67.5296 0.0024 -0.0041 49.5648 0.0020 0.0024 -0.0153 -5789.4595 -1028.1958 -114.8972 -0.0159 -0.0348 -0.0149 -0.0863 -0.0790 -0.0672 -1102.5893 -1072.9744 -213.3295 -0.0248 -0.0191 -0.0053 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.03319999999985 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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/rA:22ClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s6;s7;s8;s1s9;s2s10s13;s11;s12s15;s9;s10;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.295202 0.000000 5.173945 6.032318 0.000000 6.032303 5.173923 2.919146 0.000000 4.082238 4.620186 1.412432 2.478332 0.000000 4.620209 4.082239 2.478359 1.412393 1.420719 0.000000 6.445945 6.799042 1.420842 2.482320 2.404150 2.792189 0.000000 6.799050 6.445932 2.482335 1.420838 2.792195 2.404135 1.419306 0.000000 2.771152 4.122808 2.409679 3.749841 1.401330 2.445678 3.684002 4.193499 0.000000 4.122803 2.771141 3.749859 2.409667 2.445654 1.401332 4.193494 3.683998 2.827830 0.000000 7.591677 8.184354 2.418044 3.759003 3.683795 4.195426 1.403244 2.448761 4.826948 5.596737 0.000000 8.184356 7.591655 3.759012 2.418045 4.195427 3.683771 2.448760 1.403239 5.596737 4.826938 2.837542 0.000000 1.803494 2.812743 3.708955 4.228883 2.434449 2.816970 4.838597 5.041697 1.412245 2.447970 6.091220 6.412078 0.000000 2.812732 1.803509 4.228884 3.708932 2.816931 2.434451 5.041680 4.838583 2.447954 1.412240 6.412067 6.091202 1.413836 0.000000 8.861474 9.120787 3.717796 4.237105 4.838285 5.041767 2.434135 2.816658 6.091285 6.411360 1.414965 2.453105 7.272731 7.408995 0.000000 9.120793 8.861454 4.237109 3.717793 5.041775 4.838264 2.816657 2.434130 6.411362 6.091275 2.453104 1.414963 7.409006 7.272712 1.415168 0.000000 2.906125 4.996866 2.613560 4.633365 2.159054 3.432999 4.024916 4.828745 1.093334 3.921092 4.933677 6.210426 2.184458 3.444010 6.297955 6.838147 0.000000 4.996854 2.906099 4.633387 2.613563 3.432979 2.159050 4.828746 4.024918 3.921092 1.093334 6.210431 4.933672 3.444022 2.184455 6.838150 6.297950 5.014297 0.000000 7.608307 8.628277 2.610360 4.635191 4.013323 4.821506 2.155892 3.432348 4.921919 6.199785 1.094521 3.931779 6.285244 6.827134 2.197275 3.455483 4.782846 6.933720 0.000000 8.628280 7.608286 4.635205 2.610374 4.821507 4.013301 3.432349 2.155892 6.199789 4.921913 3.931779 1.094520 6.827150 6.285232 3.455481 2.197270 6.933719 4.782846 5.025799 0.000000 9.764179 10.180520 4.590296 5.331715 5.809355 6.109723 3.423669 3.911293 6.996895 7.488840 2.174060 3.446344 8.236331 8.449842 1.094637 2.182780 7.090919 7.932048 2.529606 4.366250 0.000000 10.180520 9.764148 5.331716 4.590287 6.109725 5.809325 3.911290 3.423657 7.488837 6.996876 3.446343 2.174051 8.449848 8.236305 2.182782 1.094634 7.932042 7.090904 4.366255 2.529588 2.520057 0.000000 1.1723101 0.2081583 0.1767705 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= 179 179 179 179 179 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 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= 6786 NPrTT= 34282 LenC2= 5838 LenP2D= 19441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.85D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 178 178 178 178 178 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1530.23415064335 -1530.27408574774 -0.039935104392 -1530.39509550277 -0.121009755027 -1530.38467155393 0.010423948836 -1530.44672335767 -0.062051803741 -1530.45180683350 -0.005083475834 -1530.45210752117 -0.000300687669 -1530.45217777630 -0.000070255128 -1530.45217915967 -0.000001383373 -1530.45227995815 -0.000100798480 -1530.45228043598 -0.000000477827 -1530.45228036771 0.000000068272 -1530.45228052338 -0.000000155672 -1530.45228052565 -0.000000002274 -1530.45228052630 -0.000000000648 -1530.45228052633 -0.000000000032 -1530.45228052634 -0.000000000003 -1530.45228053 17 1.526193353407e+03 -6.036913715791e+03 1.766507041192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326683. IVT= 126882 IEndB= 126882 NGot= 939524096 MDV= 781572954 LenX= 781572954 LenY= 781537169 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22245284e+00 -2.42731668e-05 -1.35825571e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.033632684 0.018621668 -0.000005738 -0.033583452 -0.018554019 0.000007851 -0.004474092 0.031001170 -0.000021084 -0.004417827 -0.031042949 0.000005518 -0.021750395 0.006360582 0.000022842 -0.022024211 -0.006385706 0.000016001 0.024982562 0.002810643 0.000007469 0.025096482 -0.002825027 -0.000005412 0.006192837 0.003340355 -0.000009305 0.006289266 -0.003254530 -0.000002511 0.001144387 0.007645342 -0.000008268 0.001177187 -0.007587960 -0.000000718 0.016375995 -0.005607959 0.000049302 0.016440615 0.005516472 -0.000072459 0.009941099 0.004431232 -0.000003653 0.009891775 -0.004490931 0.000004442 0.000853448 0.003322915 0.000001853 0.000849787 -0.003323080 0.000005753 -0.004219852 0.005073760 0.000003215 -0.004223429 -0.005073508 0.000003493 0.004559680 0.003511944 -0.000000649 0.004530821 -0.003490414 0.000002057 0.033632684 0.011318549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1530.46704116208 -1530.46732942574 -0.000288263660 -1530.46729906360 0.000030362134 -1530.46741487263 -0.000115809029 -1530.46741589315 -0.000001020519 -1530.46751675561 -0.000100862454 -1530.46751669516 0.000000060442 -1530.46751679799 -0.000000102827 -1530.46751732503 -0.000000527037 -1530.46751734392 -0.000000018896 -1530.46751734423 -0.000000000312 -1530.46751734427 -0.000000000036 -1530.46751734427 0.000000000005 -1530.46751734 13 1.525028302045e+03 -5.985833869723e+03 1.741739404230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326683. IVT= 126882 IEndB= 126882 NGot= 939524096 MDV= 781572954 LenX= 781572954 LenY= 781537169 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= 17766 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 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 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-0.00339 0.00587 -0.03458 -0.02565 -0.04770 -0.00708 -0.01231 0.00369 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22401 0.97482 1.00989 1.09332 0.92157 1.78749 1.79726 1.80261 0.22832 0.22756 0.22770 0.73123 0.85596 0.91760 0.65541 0.82965 0.96974 0.74384 1.22401 0.97482 1.00989 1.09332 0.92157 1.78749 1.79726 1.80261 0.22832 0.22756 0.22770 0.73123 0.85596 0.91760 0.65541 0.82966 0.96974 1.13231 0.85934 0.94603 0.91512 0.96224 1.16827 1.30708 0.15420 0.36375 0.46707 1.13231 0.85934 0.94602 0.91511 0.96225 1.16829 1.30707 0.15419 0.36375 0.46706 1.17434 0.81402 0.77027 0.27592 0.82315 0.88473 0.85905 -0.08070 0.00285 0.21338 1.17434 0.81402 0.77027 0.27589 0.82317 0.88473 0.85905 -0.08072 0.00286 0.21338 1.17437 0.81400 0.77146 0.28128 0.81716 0.88355 0.85983 -0.07409 0.01498 0.21690 1.17437 0.81400 0.77146 0.28127 0.81715 0.88355 0.85984 -0.07410 0.01497 0.21690 1.17429 0.81408 0.74647 0.56192 0.88759 0.95517 0.80076 -0.00483 0.18441 0.22691 1.17429 0.81408 0.74647 0.56192 0.88759 0.95517 0.80076 -0.00485 0.18442 0.22691 1.17434 0.81411 0.75008 0.56234 0.90198 0.94832 0.78036 0.02020 0.16812 0.24077 1.17434 0.81411 0.75008 0.56234 0.90198 0.94832 0.78036 0.02020 0.16812 0.24077 1.17442 0.81400 0.73878 0.67298 0.81916 0.88155 0.85507 0.00393 -0.12109 0.24796 1.17442 0.81400 0.73878 0.67298 0.81915 0.88155 0.85507 0.00392 -0.12110 0.24796 1.17440 0.81418 0.75491 0.52938 0.92840 0.91539 0.76246 0.10402 -0.00509 0.24475 1.17440 0.81418 0.75491 0.52938 0.92840 0.91540 0.76247 0.10401 -0.00509 0.24475 0.50500 0.20747 0.50500 0.20747 0.51003 0.22820 0.51003 0.22820 0.51445 0.24814 0.51446 0.24814 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 O O C C C C C C C C C C C C H H H H H H 0.002038 0.002027 -0.275398 -0.275384 0.262996 0.263019 0.240563 0.240585 -0.346782 -0.346772 -0.360616 -0.360616 -0.086748 -0.086714 -0.222813 -0.222812 0.287531 0.287530 0.261774 0.261775 0.237408 0.237409 0.00000 1.42850482e+00 -2.34916206e-05 1.17317842e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6309 -0.0001 0.0003 3.6309 -103.0915 -98.8254 -109.0179 -0.0003 0.0012 -0.0018 0.5534 4.8195 -5.3730 -0.0003 0.0012 -0.0018 300.1868 -0.0032 -0.0096 71.6012 -0.0009 0.0022 52.3808 -0.0009 -0.0004 -0.0044 -6070.0316 -1059.6140 -116.4629 0.0251 0.1038 0.0267 0.0353 0.0779 0.0562 -1153.2304 -1129.0008 -220.4785 -0.0118 0.0265 0.0105 0 -1530.4675173 6.646E-9 0.00133 0.4114736,3.5832046,-3.9946782,-0.0002533,0.0008894,-0.0013379 C01 [X(C12H6Cl2O2)] 1.4285048 -0.0000235 0.0001173 @ -0.001121758 0.000863631 -0.000001976 -0.001119164 -0.000860767 -0.000003231 -0.000767056 0.002787535 -0.000000268 -0.000754073 -0.002803012 0.000002798 -0.000271945 -0.003418046 0.000001709 -0.000289492 0.003433447 -0.000006742 0.001325420 -0.004014998 0.000002011 0.001322347 0.004020943 -0.000002573 -0.001049318 0.001174430 0.000002020 -0.001044888 -0.001177119 0.000000424 0.000247583 0.000209027 0.000000277 0.000249103 -0.000211325 -0.000000213 0.001977186 -0.003219995 -0.000005779 0.001968728 0.003215985 0.000015323 -0.000085130 -0.000985931 0.000001286 -0.000085391 0.000986435 -0.000000499 -0.000025979 -0.000467192 -0.000001051 -0.000026855 0.000467210 -0.000002589 -0.000073872 -0.000384027 0.000000083 -0.000074498 0.000383983 -0.000000230 -0.000151513 -0.000179527 -0.000000311 -0.000149434 0.000179313 -0.000000468 247.03319999999985 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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/rA:22ClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s6;s7;s8;s1s9;s2s10s13;s11;s12s15;s9;s10;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000034586 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H6Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.03319999999985 0 1 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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/rA:22ClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s6;s7;s8;s1s9;s2s10s13;s11;s12s15;s9;s10;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2259.inp" -scrdir="/scratch/" chk=000034586-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 000034586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.004021 0.001330 0.007690 0.002150 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.347945e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1188.5986616733 188 432 188 64 64 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 0 247.03319999999985 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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/rA:22ClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s6;s7;s8;s1s9;s2s10s13;s11;s12s15;s9;s10;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.295202 0.000000 5.173945 6.032319 0.000000 6.032303 5.173923 2.919146 0.000000 4.082237 4.620185 1.412433 2.478331 0.000000 4.620209 4.082239 2.478359 1.412392 1.420719 0.000000 6.445944 6.799042 1.420842 2.482320 2.404150 2.792188 0.000000 6.799050 6.445933 2.482335 1.420838 2.792195 2.404134 1.419307 0.000000 2.771152 4.122808 2.409679 3.749841 1.401330 2.445678 3.684001 4.193499 0.000000 4.122803 2.771142 3.749859 2.409667 2.445653 1.401332 4.193494 3.683998 2.827830 0.000000 7.591676 8.184354 2.418043 3.759002 3.683795 4.195425 1.403243 2.448761 4.826947 5.596736 0.000000 8.184355 7.591655 3.759011 2.418045 4.195427 3.683770 2.448760 1.403238 5.596736 4.826938 2.837541 0.000000 1.803494 2.812743 3.708956 4.228883 2.434448 2.816970 4.838597 5.041697 1.412245 2.447970 6.091220 6.412078 0.000000 2.812732 1.803508 4.228884 3.708932 2.816931 2.434451 5.041680 4.838584 2.447954 1.412241 6.412067 6.091202 1.413836 0.000000 8.861474 9.120787 3.717796 4.237106 4.838286 5.041767 2.434136 2.816658 6.091285 6.411360 1.414965 2.453105 7.272731 7.408995 0.000000 9.120793 8.861454 4.237108 3.717793 5.041776 4.838264 2.816657 2.434130 6.411361 6.091275 2.453104 1.414963 7.409006 7.272712 1.415168 0.000000 2.906124 4.996866 2.613559 4.633364 2.159054 3.432999 4.024915 4.828745 1.093334 3.921091 4.933676 6.210426 2.184458 3.444010 6.297955 6.838147 0.000000 4.996854 2.906099 4.633387 2.613563 3.432979 2.159051 4.828746 4.024918 3.921092 1.093334 6.210431 4.933673 3.444022 2.184456 6.838151 6.297950 5.014297 0.000000 7.608306 8.628278 2.610360 4.635190 4.013324 4.821505 2.155891 3.432348 4.921918 6.199785 1.094521 3.931779 6.285244 6.827135 2.197275 3.455483 4.782845 6.933720 0.000000 8.628280 7.608286 4.635206 2.610375 4.821508 4.013302 3.432350 2.155892 6.199789 4.921914 3.931780 1.094521 6.827151 6.285233 3.455482 2.197270 6.933719 4.782847 5.025799 0.000000 9.764179 10.180520 4.590296 5.331715 5.809356 6.109723 3.423669 3.911294 6.996895 7.488840 2.174061 3.446344 8.236331 8.449843 1.094637 2.182781 7.090918 7.932049 2.529606 4.366251 0.000000 10.180520 9.764148 5.331716 4.590287 6.109725 5.809325 3.911290 3.423657 7.488836 6.996875 3.446343 2.174051 8.449848 8.236305 2.182781 1.094634 7.932042 7.090904 4.366255 2.529587 2.520058 0.000000 C12H6Cl2O2 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 0 247.03319999999985 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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/rA:22ClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s6;s7;s8;s1s9;s2s10s13;s11;s12s15;s9;s10;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1723101 0.2081584 0.1767705 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= 6786 NPrTT= 34282 LenC2= 5838 LenP2D= 19441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.85D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 178 178 178 178 178 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1530.26912762672 -1530.29504281340 -0.025915186673 -1530.41049375476 -0.115450941368 -1530.40211733696 0.008376417806 -1530.46104262229 -0.058925285333 -1530.46701136765 -0.005968745357 -1530.46733091075 -0.000319543101 -1530.46741467117 -0.000083760425 -1530.46741627958 -0.000001608403 -1530.46751677342 -0.000100493840 -1530.46751708089 -0.000000307472 -1530.46751711371 -0.000000032816 -1530.46751733171 -0.000000218006 -1530.46751733538 -0.000000003673 -1530.46751733693 -0.000000001547 -1530.46751733695 -0.000000000022 -1530.46751733697 -0.000000000019 -1530.46751734 17 1.525028302196e+03 -5.985833899363e+03 1.741739418157e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326987. IVT= 127186 IEndB= 127186 NGot= 939524096 MDV= 781572650 LenX= 781572650 LenY= 781536865 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= 17766 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161206637. 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= 17766 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= 1.15D-14 1.45D-09 XBig12= 6.07D+02 1.47D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.15D-14 1.45D-09 XBig12= 1.01D+02 2.48D+00. 66 vectors produced by pass 2 Test12= 1.15D-14 1.45D-09 XBig12= 7.13D-01 1.52D-01. 66 vectors produced by pass 3 Test12= 1.15D-14 1.45D-09 XBig12= 2.24D-03 8.04D-03. 65 vectors produced by pass 4 Test12= 1.15D-14 1.45D-09 XBig12= 6.43D-07 1.21D-04. 19 vectors produced by pass 5 Test12= 1.15D-14 1.45D-09 XBig12= 5.30D-11 1.16D-06. 2 vectors produced by pass 6 Test12= 1.15D-14 1.45D-09 XBig12= 6.36D-15 8.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 350 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.457 0.000 150.442 0.004 -0.012 55.896 478.231 0.002 336.664 0.006 -0.033 80.864 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1104.200S 2017-05-10T01:37:13.000+02:00 -100.71906 -100.71906 -18.83638 -18.83637 -10.00203 -10.00176 -9.99330 -9.99302 -9.99049 -9.99019 -9.94300 -9.94298 -9.92910 -9.92908 -9.92626 -9.92596 -9.19805 -9.19801 -7.02424 -7.02424 -7.00990 -7.00990 -7.00935 -7.00934 -1.03657 -1.00444 -0.84762 -0.80904 -0.79128 -0.77764 -0.72535 -0.70664 -0.69317 -0.66856 -0.61305 -0.60179 -0.57405 -0.55165 -0.53184 -0.48734 -0.47173 -0.45575 -0.44384 -0.43574 -0.42419 -0.42011 -0.41013 -0.38170 -0.38129 -0.37855 -0.37045 -0.36758 -0.34755 -0.34610 -0.33819 -0.30891 -0.30541 -0.29174 -0.28679 -0.27347 -0.25514 -0.24345 -0.23056 -0.19211 -0.07167 -0.06769 -0.05650 -0.05263 -0.03268 0.00261 0.00560 0.07011 0.07475 0.09478 0.10577 0.11869 0.12582 0.12649 0.13272 0.13938 0.14748 0.16728 0.18949 0.19150 0.20488 0.21551 0.23382 0.24115 0.25777 0.25999 0.26241 0.27846 0.30039 0.30674 0.30732 0.31923 0.32032 0.32934 0.33157 0.33703 0.34465 0.35102 0.35159 0.36093 0.36798 0.37142 0.37276 0.39019 0.39728 0.39842 0.40737 0.41395 0.41632 0.43224 0.44166 0.45567 0.46565 0.48385 0.50355 0.50408 0.55033 0.57681 0.58749 0.58954 0.59178 0.59696 0.60482 0.64214 0.64557 0.64783 0.67006 0.67921 0.69589 0.70511 0.70722 0.71094 0.81028 0.84056 0.84787 0.85221 0.86309 0.86649 0.90944 0.91485 0.93823 0.94160 0.95951 0.97706 0.98867 1.00362 1.02805 1.08119 1.11012 1.12953 1.16203 1.18263 1.19436 1.23775 1.26658 1.29908 1.40453 1.48253 1.74101 1.78017 5.84328 5.84574 5.87974 5.88433 5.90866 5.94583 8.73857 8.89617 22.21390 22.27106 22.47075 22.50686 22.52897 22.56360 22.59824 22.62912 22.63918 22.65239 22.75116 22.75343 41.53097 41.53112 217.63537 217.81049 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 O O C C C C C C C C C C C C H H H H H H 0.002039 0.002028 -0.275398 -0.275384 0.262997 0.263019 0.240562 0.240584 -0.346782 -0.346772 -0.360616 -0.360615 -0.086748 -0.086715 -0.222814 -0.222812 0.287531 0.287530 0.261774 0.261774 0.237408 0.237408 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 Cl Cl O O C C C C C C C C C C C C 0.002039 0.002028 -0.275398 -0.275384 0.262997 0.263019 0.240562 0.240584 -0.059251 -0.059242 -0.098841 -0.098841 -0.086748 -0.086715 0.014594 0.014597 0.00000 1.42850385e+00 8.08830489e-06 -1.17039777e-04 2.75456718e+02 3.36020630e-04 1.50442073e+02 4.01072970e-03 -1.17797716e-02 5.58960477e+01 -5.6956 -0.0014 0.0007 0.0012 1.5802 13.7694 32.9857 69.7099 144.4544 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 32.9803 69.6456 144.4528 149.9257 163.8014 179.3092 256.2192 272.3792 277.2426 289.1159 366.2214 400.9857 443.1505 446.9157 474.9781 504.6830 526.3407 555.1751 564.4488 590.6449 649.7230 658.1348 686.4255 709.0556 715.4891 759.0652 827.8947 828.0557 842.3407 851.6880 868.5729 919.2420 933.4092 972.8555 1023.7098 1081.9344 1099.3796 1114.4961 1156.6258 1165.0661 1210.4015 1221.5496 1270.1898 1276.9358 1358.4327 1359.6005 1386.1548 1445.2640 1467.0542 1478.1011 1568.3410 1585.1451 1604.0679 1635.3773 3143.2364 3154.6764 3165.2697 3174.3997 3176.4404 3177.9485 8.6289 8.1834 10.6961 8.5401 5.4464 29.8099 7.3657 5.5228 9.4175 12.2780 12.0724 9.2667 3.1128 3.1795 5.7575 10.6893 4.5159 9.6657 9.2675 11.5195 7.3368 4.0143 4.2665 6.9311 7.7497 1.2262 6.7956 5.9095 1.4127 1.3495 1.3806 10.3220 1.3648 1.2997 2.0242 2.9030 1.7025 8.3602 2.0068 1.0866 3.6048 1.2633 1.5281 4.6973 6.9504 8.6921 7.3306 2.4955 3.7245 3.2463 9.7879 7.3862 8.0720 8.1445 1.0858 1.0901 1.0950 1.0922 1.0932 1.1008 0.0055 0.0234 0.1315 0.1131 0.0861 0.5647 0.2849 0.2414 0.4265 0.6047 0.9540 0.8779 0.3602 0.3742 0.7653 1.6041 0.7371 1.7553 1.7397 2.3677 1.8248 1.0244 1.1844 2.0531 2.3374 0.4163 2.7443 2.3874 0.5906 0.5767 0.6137 5.1390 0.7006 0.7247 1.2498 2.0021 1.2124 6.1182 1.5817 0.8690 3.1116 1.1107 1.4526 4.5127 7.5567 9.4667 8.2988 3.0712 4.7229 4.1788 14.1847 10.9348 12.2371 12.8337 6.3204 6.3921 6.4637 6.4845 6.4986 6.5504 0.7510 0.0000 1.0908 0.1611 0.0000 0.0097 0.0000 0.1015 0.6861 2.2889 3.1985 2.4606 4.2447 9.0731 0.9459 5.4014 0.0000 5.5681 4.8818 0.0000 9.2118 0.0000 0.0000 3.0375 8.6730 111.7433 1.4610 118.9226 0.0000 0.0000 56.4965 29.1254 6.9668 0.0000 10.6440 10.5777 91.2554 32.8894 0.3779 6.1431 48.0388 0.3035 1.2145 388.3547 10.7086 81.4728 3.3410 10.0286 764.2182 49.9751 19.8130 2.8435 7.5078 0.0074 1.3277 10.7256 6.2394 2.0624 0.8258 12.5987 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 -0.31 0.00 0.00 -0.31 0.00 0.00 -0.21 0.00 0.00 -0.21 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.30 0.00 0.00 0.30 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 0.45 0.00 0.00 0.45 0.00 0.00 0.23 0.00 0.00 -0.23 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.27 0.00 0.00 0.27 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.15 0.00 0.00 0.15 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.48 0.00 0.00 0.48 0.00 0.00 -0.26 0.00 0.00 0.26 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 0.25 0.00 0.00 0.25 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 -0.36 0.00 0.00 -0.36 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.33 0.00 0.00 -0.33 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 -0.32 0.00 0.00 -0.32 0.00 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