Gaussian 09 GINC-KIMIK2131 CBGUSER 000042669 EM64L-G09RevD.01 12-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 388.84519999999986 0 1 AuxInfo=1/0/N:19,16,20,15,12,18,17,14,13,11,10,9,6,5,4,3,2,1,8,7/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:22ClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s7;s8s9;s7;s8s11;s1s9;s2s10;s5s11;s12;s3s13;s4s14s17;s15;s6s16s19;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21042.inp" -scrdir="/scratch/" chk=000042669.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 000042669 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 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 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 4 5 6 7 7 8 8 9 9 10 11 11 12 13 14 15 16 16 17 19 19 13 14 17 18 15 20 9 11 10 12 10 13 14 12 15 16 17 18 19 20 21 18 20 22 1.7378 1.738 1.7422 1.7423 1.726 1.7213 1.3718 1.3719 1.3719 1.372 1.394 1.3945 1.3943 1.3942 1.3945 1.3944 1.3951 1.3952 1.3951 1.3951 1.0873 1.396 1.396 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 7 7 10 8 8 9 7 7 12 8 8 11 1 1 9 2 2 10 5 5 11 12 12 20 3 3 13 4 4 14 15 15 20 6 6 16 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 12 10 13 13 9 14 14 12 15 15 11 16 16 9 17 17 10 18 18 11 19 19 20 21 21 13 18 18 14 17 17 20 22 22 16 19 19 115.7165 115.7187 122.1489 117.6525 120.1986 122.1404 117.6557 120.2039 122.1387 117.6692 120.1921 122.1368 117.6676 120.1957 118.8704 121.4658 119.6639 118.9175 121.4205 119.6619 121.4845 118.8444 119.6711 119.671 119.7937 120.5353 119.6766 120.1901 120.1332 119.6854 120.1762 120.1384 120.1369 120.0308 119.8323 119.9103 119.9564 120.1332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 12 12 10 10 7 7 13 13 7 7 10 10 8 8 9 9 7 7 15 15 7 7 12 12 8 8 11 11 1 1 9 9 2 2 10 10 5 5 11 11 12 12 21 21 3 3 13 13 15 15 22 22 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 9 9 11 11 10 10 12 12 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 10 13 12 15 9 14 11 16 8 14 8 14 1 17 1 17 2 18 2 18 8 16 8 16 5 19 5 19 20 21 20 21 3 18 3 18 4 17 4 17 20 22 20 22 6 19 6 19 4 14 4 14 6 16 6 16 0.008 -179.9913 -0.0177 179.9916 -0.0106 179.9904 0.0009 -179.995 0.0063 -179.9946 -179.9945 0.0046 0.001 179.9947 -179.9982 -0.0046 0.0761 179.9992 -179.923 0.0002 0.0139 -179.9904 -179.9957 0.0001 -0.0905 179.9955 179.9186 0.0046 179.9959 -0.0169 -0.0001 179.9872 0.0796 179.9933 -179.9139 -0.0001 -0.0372 179.9163 -179.9584 -0.0049 -179.9256 0.0792 -0.0094 179.9954 179.9474 -0.0047 -0.0397 -179.9918 -0.1285 179.9182 179.9582 0.0049 -179.9426 0.0094 0.0526 -179.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11026 NPrTT= 53070 LenC2= 8588 LenP2D= 26187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.39D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 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 0.02148 0.02148 0.02149 0.02149 0.02153 0.02153 0.02157 0.02158 0.02158 0.02158 0.02158 0.02159 0.15594 0.16002 0.16235 0.23667 0.24371 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25022 0.25077 0.25793 0.29029 0.31249 0.31475 0.31689 0.32060 0.33145 0.35028 0.35162 0.39241 0.42484 0.42565 0.42742 0.45111 0.46138 0.46381 0.46491 0.46502 0.46520 0.47100 0.47280 0.48542 0.49610 0.50716 0.51658 RFO step: Lambda=-5.22179708D-06. 1 2 0.00069968 0.00000043 0.00000026 0.00000015 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 3.39129 3.39357 3.39587 3.39606 3.40784 3.42376 2.66716 2.67714 2.66783 2.68203 2.67395 2.65914 2.65848 2.67494 2.65831 2.64878 2.67613 2.67578 2.66711 2.66336 2.06373 2.67289 2.65922 2.06414 2.02561 2.03208 2.12968 2.05756 2.09595 2.12768 2.05868 2.09682 2.13307 2.07546 2.07465 2.11825 2.04278 2.12215 2.06902 2.12049 2.09368 2.06944 2.11963 2.09412 2.08380 2.08716 2.11223 2.05865 2.08957 2.13497 2.08956 2.10018 2.09345 2.09002 2.10082 2.09235 2.06506 2.09953 2.11860 2.07406 2.07550 2.13363 0.00016 -3.14150 -0.00014 3.14149 -0.00004 3.14151 0.00005 -3.14152 -0.00007 3.14156 3.14159 0.00004 0.00003 -3.14150 3.14156 0.00003 -0.00006 3.14158 3.14149 -0.00005 0.00004 -3.14158 3.14159 -0.00002 0.00006 -3.14157 -3.14150 0.00006 3.14153 0.00001 -0.00004 -3.14156 -0.00004 3.14158 3.14148 -0.00008 0.00005 -3.14155 3.14159 -0.00001 3.14153 -0.00007 -0.00003 3.14156 -3.14152 0.00007 0.00000 3.14159 0.00010 -3.14149 -3.14152 0.00007 3.14156 -0.00003 -0.00003 3.14156 -0.00036 -0.00035 -0.00053 -0.00054 0.00006 0.00047 -0.00002 -0.00054 -0.00033 0.00013 -0.00025 0.00002 0.00006 -0.00037 -0.00003 0.00019 -0.00027 -0.00028 -0.00022 -0.00047 -0.00004 0.00015 0.00012 -0.00014 -0.00026 -0.00038 0.00012 -0.00014 0.00001 0.00016 -0.00006 -0.00010 0.00019 -0.00011 -0.00008 0.00017 -0.00019 0.00003 -0.00007 -0.00001 0.00008 -0.00012 -0.00001 0.00012 0.00003 -0.00023 0.00020 -0.00008 0.00007 0.00000 -0.00002 0.00009 -0.00007 -0.00003 0.00009 -0.00005 -0.00027 0.00012 0.00014 -0.00015 -0.00004 0.00019 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 0.00040 0.00042 0.00036 0.00034 0.00108 0.00167 0.00043 0.00028 0.00028 0.00071 -0.00020 -0.00014 -0.00014 -0.00035 -0.00019 0.00020 -0.00027 -0.00027 -0.00009 -0.00029 -0.00023 -0.00051 -0.00047 -0.00021 -0.00061 -0.00059 0.00033 -0.00013 -0.00021 0.00027 -0.00003 -0.00023 0.00037 0.00008 -0.00045 0.00023 -0.00039 0.00016 -0.00013 -0.00020 0.00034 -0.00016 -0.00019 0.00035 -0.00039 -0.00043 0.00083 -0.00040 0.00017 0.00022 0.00012 0.00000 -0.00012 0.00012 0.00001 -0.00013 -0.00093 0.00046 0.00046 -0.00038 -0.00040 0.00079 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00126 -0.00124 -0.00185 -0.00190 -0.00023 0.00074 -0.00021 -0.00122 -0.00073 -0.00004 -0.00035 0.00019 0.00028 -0.00059 0.00009 0.00032 -0.00036 -0.00038 -0.00039 -0.00085 0.00005 0.00079 0.00068 -0.00026 -0.00077 -0.00113 0.00029 -0.00049 0.00019 0.00057 -0.00027 -0.00030 0.00051 -0.00045 -0.00006 0.00053 -0.00056 0.00003 -0.00022 0.00009 0.00013 -0.00042 0.00010 0.00032 0.00029 -0.00067 0.00038 -0.00015 0.00027 -0.00012 -0.00019 0.00039 -0.00020 -0.00025 0.00038 -0.00013 -0.00065 0.00022 0.00043 -0.00046 0.00001 0.00045 -0.00005 0.00000 0.00004 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00005 0.00001 -0.00001 -0.00005 0.00000 -0.00009 0.00005 -0.00004 0.00004 0.00001 0.00008 0.00006 -0.00002 0.00001 0.00000 0.00003 -0.00005 -0.00007 -0.00007 -0.00009 0.00009 0.00000 0.00006 -0.00003 0.00001 0.00002 0.00010 0.00012 -0.00004 0.00000 -0.00002 0.00002 0.00004 0.00004 0.00005 0.00006 -0.00008 -0.00010 0.00001 -0.00001 -0.00005 -0.00009 -0.00007 -0.00011 0.00002 0.00004 0.00002 0.00004 -0.00086 -0.00081 -0.00149 -0.00156 0.00085 0.00240 0.00021 -0.00094 -0.00045 0.00067 -0.00055 0.00005 0.00014 -0.00093 -0.00010 0.00053 -0.00063 -0.00065 -0.00048 -0.00114 -0.00019 0.00028 0.00021 -0.00048 -0.00138 -0.00172 0.00063 -0.00061 -0.00002 0.00084 -0.00031 -0.00053 0.00088 -0.00037 -0.00051 0.00076 -0.00095 0.00019 -0.00036 -0.00011 0.00046 -0.00058 -0.00009 0.00067 -0.00011 -0.00110 0.00120 -0.00055 0.00045 0.00010 -0.00007 0.00039 -0.00033 -0.00013 0.00038 -0.00026 -0.00158 0.00068 0.00090 -0.00085 -0.00039 0.00124 -0.00005 -0.00001 0.00005 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00005 0.00002 0.00000 -0.00003 0.00001 -0.00007 0.00006 -0.00003 0.00005 0.00001 0.00007 0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00005 -0.00004 -0.00007 -0.00006 0.00008 0.00000 0.00005 -0.00003 -0.00001 -0.00001 0.00008 0.00008 -0.00004 -0.00002 0.00000 0.00002 0.00004 0.00005 0.00003 0.00004 -0.00007 -0.00008 0.00001 0.00001 -0.00005 -0.00008 -0.00005 -0.00008 0.00003 0.00004 0.00003 0.00003 3.39043 3.39275 3.39438 3.39449 3.40869 3.42616 2.66737 2.67620 2.66737 2.68270 2.67340 2.65919 2.65861 2.67401 2.65821 2.64930 2.67550 2.67513 2.66663 2.66222 2.06354 2.67316 2.65943 2.06367 2.02423 2.03035 2.13031 2.05695 2.09593 2.12852 2.05837 2.09629 2.13395 2.07509 2.07414 2.11901 2.04183 2.12235 2.06867 2.12038 2.09414 2.06886 2.11954 2.09479 2.08369 2.08606 2.11343 2.05810 2.09002 2.13507 2.08949 2.10057 2.09313 2.08989 2.10120 2.09209 2.06348 2.10021 2.11950 2.07321 2.07510 2.13487 0.00011 -3.14151 -0.00010 3.14152 -0.00006 3.14151 0.00007 -3.14153 -0.00003 3.14158 3.14159 0.00001 0.00004 -3.14157 -3.14157 0.00000 -0.00001 3.14159 3.14156 -0.00002 0.00001 -3.14158 3.14158 -0.00001 0.00000 3.14157 -3.14157 0.00000 -3.14158 0.00000 0.00001 3.14159 -0.00005 3.14157 3.14156 -0.00001 0.00000 -3.14157 3.14159 0.00001 3.14157 -0.00002 0.00000 -3.14159 -3.14159 -0.00001 0.00002 -3.14159 0.00004 -3.14157 -3.14157 0.00000 3.14159 0.00000 -0.00001 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000544 0.000158 0.002823 0.000700 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.863213e-06 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 4 5 6 7 7 8 8 9 9 10 11 11 12 13 14 15 16 16 17 19 19 13 14 17 18 15 20 9 11 10 12 10 13 14 12 15 16 17 18 19 20 21 18 20 22 1.7946 1.7958 1.797 1.7971 1.8034 1.8118 1.4114 1.4167 1.4118 1.4193 1.415 1.4072 1.4068 1.4155 1.4067 1.4017 1.4161 1.416 1.4114 1.4094 1.0921 1.4144 1.4072 1.0923 -DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-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 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 9 10 7 7 10 8 8 9 7 7 12 8 8 11 1 1 9 2 2 10 5 5 11 12 12 20 3 3 13 4 4 14 15 15 20 6 6 16 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 12 10 13 13 9 14 14 12 15 15 11 16 16 9 17 17 10 18 18 11 19 19 20 21 21 13 18 18 14 17 17 20 22 22 16 19 19 116.0589 116.4295 122.0215 117.8896 120.0889 121.9074 117.9535 120.1392 122.2161 118.9151 118.8689 121.3666 117.0429 121.5905 118.5463 121.4949 119.9588 118.5702 121.4456 119.9841 119.3929 119.5855 121.0216 117.952 119.7234 122.3245 119.7227 120.3313 119.946 119.7491 120.368 119.8829 118.319 120.2941 121.3869 118.8348 118.9172 122.248 -DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002 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 11 11 9 9 12 12 10 10 7 7 13 13 7 7 10 10 8 8 9 9 7 7 15 15 7 7 12 12 8 8 11 11 1 1 9 9 2 2 10 10 5 5 11 11 12 12 21 21 3 3 13 13 15 15 22 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 9 9 11 11 10 10 12 12 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 10 13 12 15 9 14 11 16 8 14 8 14 1 17 1 17 2 18 2 18 8 16 8 16 5 19 5 19 20 21 20 21 3 18 3 18 4 17 4 17 20 22 20 22 6 19 6 19 4 14 4 14 6 16 6 0.0091 -179.9947 -0.0082 179.9941 -0.0022 179.9955 0.0031 -179.9956 -0.0041 179.9982 179.9998 0.0021 0.0016 -179.9946 -180.0022 0.0017 -0.0034 179.9995 179.9944 -0.0027 0.0022 -179.9991 180.0 -0.0013 0.0032 180.0013 -179.9946 0.0034 -180.0034 0.0004 -0.0022 180.0016 -0.0024 179.9991 179.9937 -0.0048 0.0027 -179.9974 179.9997 -0.0004 179.9962 -0.004 -0.0019 -180.0021 -179.9959 0.0038 0.0002 -180.0001 0.0055 -179.9943 -179.996 0.0042 179.9979 -0.0018 -0.002 -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 0 388.84519999999986 AuxInfo=1/0/N:19,16,20,15,12,18,17,14,13,11,10,9,6,5,4,3,2,1,8,7/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:22ClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s7;s8s9;s7;s8s11;s1s9;s2s10;s5s11;s12;s3s13;s4s14s17;s15;s6s16s19;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.271812 0.000000 3.165008 5.454904 0.000000 5.455266 3.164252 3.147906 0.000000 4.732243 7.848187 7.643880 8.837362 0.000000 8.755483 7.559302 10.616559 10.144400 5.383940 0.000000 2.886617 5.122319 5.081399 5.899580 2.944186 5.878759 0.000000 5.121586 2.887765 5.899574 5.081574 5.147709 5.066618 2.853805 0.000000 2.702774 4.006431 4.014733 4.528415 4.314696 6.622016 1.371839 2.420734 0.000000 4.005953 2.703390 4.528392 4.014776 5.227513 6.285681 2.420823 1.371850 1.394002 0.000000 4.256044 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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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S 0.74384 1.22400 0.97497 1.00901 1.09882 0.91232 1.80457 1.78096 1.80236 0.22640 0.22872 0.22737 0.95583 0.65069 0.91825 0.90482 0.49515 0.94521 0.74384 1.22401 0.97494 1.00906 1.09812 0.91274 1.80452 1.78103 1.80238 0.22644 0.22871 0.22739 0.95481 0.65152 0.91841 0.90769 0.49717 0.94679 0.74384 1.22401 0.97489 1.00929 1.09664 0.91461 1.78708 1.79853 1.80237 0.22813 0.22707 0.22741 0.72956 0.87704 0.91800 0.60296 0.80103 0.94897 0.74384 1.22401 0.97488 1.00929 1.09655 0.91465 1.78700 1.79861 1.80237 0.22814 0.22707 0.22741 0.72861 0.87793 0.91805 0.60177 0.80245 0.94918 0.74383 1.22402 0.97474 1.00928 1.09531 0.91753 1.80415 1.78178 1.80240 0.22653 0.22849 0.22740 0.94896 0.66278 0.91852 0.93296 0.50028 0.94961 0.74382 1.22404 0.97449 1.00971 1.09076 0.92276 1.78782 1.79845 1.80248 0.22788 0.22709 0.22747 0.74094 0.87526 0.91870 0.61559 0.83363 0.95717 1.13222 0.85937 0.94529 0.89210 0.97932 1.19085 1.30929 0.12059 0.33465 0.45147 1.13222 0.85938 0.94509 0.89343 0.98080 1.18913 1.30965 0.11940 0.34271 0.45218 1.17420 0.81396 0.76859 0.17707 0.83110 0.89792 0.89162 -0.16001 -0.08811 0.19468 1.17419 0.81396 0.76834 0.18014 0.83116 0.89787 0.89221 -0.14345 -0.07949 0.19689 1.17420 0.81393 0.76893 0.19445 0.82506 0.89847 0.89829 -0.15836 -0.00540 0.19926 1.17425 0.81396 0.77376 0.21845 0.83826 0.89885 0.87085 -0.09512 -0.01959 0.20787 1.17423 0.81390 0.72636 0.76399 0.94004 0.80686 0.88235 0.14327 -0.05440 0.24929 1.17423 0.81390 0.72635 0.76022 0.94037 0.80535 0.88375 0.13708 -0.05653 0.24985 1.17427 0.81390 0.73579 0.74041 0.95618 0.80832 0.85925 0.08356 -0.06906 0.25570 1.17426 0.81405 0.74459 0.56261 0.89586 0.95904 0.80668 -0.00173 0.19292 0.21895 1.17427 0.81392 0.73239 0.66377 0.83799 0.90085 0.87797 -0.04034 -0.06318 0.23609 1.17427 0.81392 0.73221 0.66550 0.83713 0.90125 0.87854 -0.04236 -0.05940 0.23605 1.17430 0.81403 0.74842 0.50985 0.93736 0.90841 0.80043 0.12729 -0.01688 0.20943 1.17433 0.81401 0.74953 0.61741 0.84519 0.92241 0.84269 -0.05279 -0.00699 0.25304 0.50865 0.19963 0.50961 0.20871 1.2558 0.4937 0.0002 1.3493 -155.0588 -156.5229 -153.8721 -0.6511 0.0002 -0.0059 0.0925 -1.3716 1.2792 -0.6511 0.0002 -0.0059 114.5321 27.1695 -0.0061 37.3749 -8.4953 0.0033 29.1080 6.3770 -0.0024 0.0094 -9529.4894 -3302.2713 -161.8899 -84.0271 -0.0637 31.4215 0.0225 0.0320 0.0970 -2138.1414 -1652.5246 -604.6928 -0.0627 0.0426 1.9748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.84519999999986 AuxInfo=1/0/N:19,16,20,15,12,18,17,14,13,11,10,9,6,5,4,3,2,1,8,7/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:22ClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s7;s8s9;s7;s8s11;s1s9;s2s10;s5s11;s12;s3s13;s4s14s17;s15;s6s16s19;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.415891 0.000000 3.244794 5.590416 0.000000 5.590735 3.244665 3.230457 0.000000 4.803892 8.005015 7.792712 9.020724 0.000000 8.965780 7.708131 10.869693 10.372739 5.553680 0.000000 2.943386 5.229710 5.194729 6.032870 2.995141 6.032190 0.000000 5.227514 2.945937 6.031996 5.195857 5.248992 5.182553 2.909549 0.000000 2.759376 4.086776 4.097062 4.622019 4.404759 6.793829 1.411400 2.471219 0.000000 4.085299 2.760501 4.620753 4.097115 5.333454 6.444710 2.472277 1.411752 1.414993 0.000000 4.357006 5.296607 6.458732 6.803234 2.778677 4.615857 1.416684 2.471727 2.399123 2.784982 0.000000 5.302565 4.361688 6.810186 6.465445 4.093001 4.077623 2.479686 1.419267 2.792224 2.406449 1.415520 0.000000 1.794595 4.622218 2.785361 4.110404 5.169327 8.183482 2.414575 3.748945 1.407156 2.445150 3.684952 4.199359 0.000000 4.621009 1.795798 4.109325 2.785657 6.692005 7.597669 3.749564 2.415387 2.445464 1.406805 4.191766 3.691057 2.826821 0.000000 5.128455 6.645593 7.626381 8.194973 1.803354 4.088831 2.431666 3.741693 3.691578 4.191437 1.406716 2.430084 4.845074 5.598241 0.000000 6.659506 5.090133 8.189055 7.601180 4.632548 2.780637 3.763436 2.405814 4.193800 3.677230 2.459084 1.401672 5.600886 4.820868 2.829204 0.000000 2.807388 4.117935 1.797019 2.792911 6.569306 9.127247 3.717634 4.234998 2.444550 2.823747 4.843672 5.053041 1.416148 2.449743 6.110720 6.417029 0.000000 4.117841 2.807653 2.792322 1.797115 7.224805 8.870604 4.235780 3.718269 2.824918 2.444396 5.046076 4.850844 2.450686 1.415960 6.425071 6.092271 1.414430 0.000000 6.525907 7.172308 8.895732 9.142991 2.785193 2.779991 3.734650 4.236422 4.852102 5.049505 2.453003 2.817667 6.112437 6.423244 1.411373 2.466393 7.296638 7.429414 0.000000 7.155775 6.481440 9.113759 8.856196 4.086066 1.811774 4.220477 3.691393 5.021393 4.815392 2.804085 2.408947 6.397565 6.072232 2.420019 1.409390 7.397878 7.259784 1.407198 0.000000 7.442751 4.790306 8.628872 7.623753 5.724435 2.943085 4.639775 2.607600 4.821454 4.011368 3.442053 2.162230 6.204497 4.918818 3.921138 1.092079 6.832784 6.287787 3.463422 2.196598 0.000000 7.241897 8.263269 9.802039 10.200774 2.920407 2.926047 4.607690 5.328685 5.822998 6.115759 3.440716 3.909963 7.018844 7.499089 2.177249 3.457727 8.260564 8.469467 1.092298 2.185037 4.371880 0.000000 0.3229087 0.1184114 0.0866402 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= 228 228 229 229 229 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 11026 NPrTT= 53070 LenC2= 8518 LenP2D= 25857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.82D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 227 227 227 227 228 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -3367.73063448727 -3367.77821104225 -0.047576554980 -3367.88329551172 -0.105084469468 -3367.92016154790 -0.036866036185 -3367.93242543044 -0.012263882540 -3367.93357429270 -0.001148862262 -3367.93376990844 -0.000195615737 -3367.93377601514 -0.000006106698 -3367.93377760623 -0.000001591093 -3367.93388799353 -0.000110387298 -3367.93388877992 -0.000000786390 -3367.93388842362 0.000000356297 -3367.93388887295 -0.000000449328 -3367.93388887910 -0.000000006147 -3367.93388887955 -0.000000000449 -3367.93388887965 -0.000000000106 -3367.93388887962 0.000000000035 -3367.93388887965 -0.000000000033 -3367.93388888 18 3.359041331470e+03 -1.261166656609e+04 3.566755126599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429027. IVT= 212634 IEndB= 212634 NGot= 4160749568 MDV= 3652417554 LenX= 3652417554 LenY= 3652353609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.94066057e-01 1.94217520e-01 6.94629421e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 0.001645218 -0.027174114 -0.000007155 0.001528571 0.027572307 0.000019794 -0.023247460 -0.013714818 -0.000019901 -0.023347951 0.013691872 0.000015994 -0.002450497 -0.036045247 -0.000015042 0.035979169 0.020860069 0.000006169 -0.004917212 -0.026017767 -0.000003971 -0.001669684 0.026093388 -0.000004183 -0.015380902 -0.000453567 -0.000003103 -0.016828100 -0.000103497 0.000035328 0.014104035 -0.003497655 -0.000030290 0.030323735 0.000442257 0.000003996 0.003381250 0.009988912 -0.000009915 0.003433329 -0.010608324 -0.000065865 0.005337169 0.025619662 0.000080732 -0.002872325 0.012324954 0.000002949 0.003838224 0.002539431 0.000096637 0.003728789 -0.002400058 -0.000049106 0.014623609 -0.003184539 -0.000014630 -0.027597861 -0.017098677 -0.000043734 -0.002176330 0.003964202 0.000002989 0.002565224 -0.002798791 0.000002310 0.036045247 0.013182657 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3367.95421278266 -3367.95427145945 -0.000058676785 -3367.95425961587 0.000011843576 -3367.95428493956 -0.000025323689 -3367.95428577681 -0.000000837244 -3367.95428582634 -0.000000049530 -3367.95428584085 -0.000000014513 -3367.95428584190 -0.000000001048 -3367.95428584198 -0.000000000082 -3367.95428584206 -0.000000000083 -3367.95428584198 0.000000000081 -3367.95428584 11 3.357521689186e+03 -1.250950474844e+04 3.516612758972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429027. IVT= 212634 IEndB= 212634 NGot= 4160749568 MDV= 3652417554 LenX= 3652417554 LenY= 3652353609 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.739121 -100.738490 -100.738192 -100.737562 -100.732664 -100.729389 -18.864074 -18.863548 -10.030955 -10.030664 -10.024036 -10.022829 -10.016126 -10.015779 -10.014718 -10.014237 -10.007404 -10.002988 -9.956880 -9.956203 -9.217781 -9.217262 -9.216964 -9.216204 -9.211403 -9.208360 -7.044475 -7.043902 -7.043608 -7.042936 -7.037815 -7.034427 -7.029608 -7.029076 -7.028781 -7.028658 -7.028193 -7.028040 -7.027893 -7.027034 -7.023281 -7.022530 -7.020238 -7.019836 -1.065598 -1.032766 -0.885677 -0.858549 -0.841129 -0.823449 -0.818530 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73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S 0.74386 1.22398 0.97520 1.00920 1.10058 0.91570 1.80445 1.77989 1.80255 0.22657 0.22910 0.22750 0.95241 0.63286 0.91900 0.91833 0.51467 0.95424 0.74385 1.22398 0.97516 1.00926 1.09976 0.91623 1.80440 1.77996 1.80257 0.22662 0.22910 0.22752 0.95116 0.63370 0.91907 0.92162 0.51741 0.95615 0.74385 1.22398 0.97512 1.00943 1.09898 0.91655 1.78624 1.79818 1.80256 0.22844 0.22727 0.22752 0.71560 0.87024 0.91889 0.61974 0.81614 0.95690 0.74385 1.22398 0.97511 1.00944 1.09892 0.91654 1.78627 1.79815 1.80256 0.22844 0.22728 0.22752 0.71597 0.86982 0.91892 0.62032 0.81568 0.95701 0.74385 1.22399 0.97501 1.00958 1.09638 0.92294 1.80402 1.78049 1.80257 0.22678 0.22901 0.22761 0.94435 0.64074 0.91796 0.94739 0.52876 0.96308 0.74384 1.22401 0.97478 1.01007 1.09198 0.92779 1.78690 1.79783 1.80262 0.22840 0.22749 0.22773 0.72326 0.86297 0.91731 0.64853 0.85325 0.97277 1.13234 0.85928 0.95110 0.91241 0.95477 1.16620 1.30940 0.15030 0.34072 0.45964 1.13234 0.85929 0.94980 0.91417 0.95696 1.16599 1.30873 0.15259 0.35324 0.46299 1.17428 0.81400 0.76651 0.22929 0.81606 0.88310 0.88168 -0.15747 -0.09468 0.20154 1.17428 0.81400 0.76653 0.22976 0.81572 0.88348 0.88119 -0.13129 -0.09052 0.20270 1.17428 0.81399 0.76603 0.24217 0.81131 0.88320 0.88707 -0.15694 -0.02573 0.20397 1.17436 0.81398 0.77298 0.26966 0.81724 0.88474 0.86118 -0.08297 -0.04786 0.21454 1.17433 0.81394 0.72457 0.78844 0.92421 0.78438 0.87159 0.10137 -0.04636 0.24939 1.17433 0.81394 0.72472 0.78298 0.92451 0.78219 0.87332 0.09287 -0.04711 0.25008 1.17440 0.81392 0.73349 0.77532 0.94053 0.77487 0.84828 0.05020 -0.05470 0.25554 1.17429 0.81408 0.74633 0.56991 0.88586 0.95948 0.80181 0.01409 0.18405 0.21858 1.17437 0.81397 0.73066 0.69567 0.81713 0.88300 0.86676 -0.03703 -0.06632 0.23886 1.17437 0.81397 0.73052 0.69729 0.81691 0.88300 0.86695 -0.03868 -0.06164 0.23874 1.17433 0.81407 0.75020 0.52538 0.93415 0.90016 0.79597 0.13781 -0.00783 0.21251 1.17446 0.81402 0.74734 0.65491 0.81185 0.90059 0.83266 -0.05112 -0.04175 0.25216 0.50423 0.19989 0.50532 0.20745 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl Cl Cl O O C C C C C C C C C C C C H H 0.069937 0.062480 0.064362 0.064202 0.015490 -0.021525 -0.236172 -0.256096 0.485685 0.454149 0.400637 0.322140 -0.385861 -0.371842 -0.311854 -0.368479 -0.117056 -0.121426 -0.236770 -0.095121 0.295882 0.287237 0.00000 4.94949598e-01 2.14448406e-01 2.24944872e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2580 0.5451 0.0001 1.3710 -155.9932 -157.4256 -154.9820 -0.9046 0.0002 -0.0001 0.1405 -1.2920 1.1516 -0.9046 0.0002 -0.0001 114.1337 29.0080 -0.0218 37.7718 -12.0658 -0.0074 30.4830 6.6132 -0.0065 -0.0018 -9971.1631 -3450.8670 -163.7581 -117.8868 -0.0333 28.1676 -0.0556 -0.0434 -0.0648 -2238.3793 -1730.5357 -634.1359 -0.0220 -0.0140 -0.7164 0 -3367.9542858 5.202E-9 3.149E-4 0.10443,-0.9605903,0.8561604,-0.6725316,0.0001569,-0.0000763 C01 [X(C12H2Cl6O2)] 0.4949496 0.2144484 0.0000225 @ 0.000010985 0.000353870 0.000000416 0.000019537 -0.000348566 -0.000001593 0.000472040 0.000231029 0.000001983 0.000486009 -0.000249423 -0.000000660 0.000077897 -0.000057822 0.000001864 0.000387470 0.000269601 -0.000000968 0.000450105 -0.000040664 0.000002051 -0.000365541 0.000323999 -0.000001313 0.000086315 0.000406511 -0.000003064 0.000556282 -0.000208725 0.000002495 -0.000611961 0.000205658 -0.000002476 -0.000083599 -0.000893716 0.000001680 -0.000232866 -0.000190806 -0.000004938 -0.000338162 0.000097752 0.000003644 -0.000035684 0.000499515 -0.000001219 0.000547633 0.000157589 0.000004644 -0.000269524 -0.000571623 0.000001418 -0.000269927 0.000578021 -0.000001745 0.000331697 -0.000547247 0.000000213 -0.001126343 -0.000038477 -0.000001460 0.000031281 -0.000041225 -0.000000583 -0.000123645 0.000064748 -0.000000390 388.84519999999986 AuxInfo=1/0/N:19,16,20,15,12,18,17,14,13,11,10,9,6,5,4,3,2,1,8,7/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:22ClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s7;s8s9;s7;s8s11;s1s9;s2s10;s5s11;s12;s3s13;s4s14s17;s15;s6s16s19;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000042669 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H2Cl6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.84519999999986 0 1 AuxInfo=1/0/N:19,16,20,15,12,18,17,14,13,11,10,9,6,5,4,3,2,1,8,7/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:22ClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s7;s8s9;s7;s8s11;s1s9;s2s10;s5s11;s12;s3s13;s4s14s17;s15;s6s16s19;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21629.inp" -scrdir="/scratch/" chk=000042669-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 000042669 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 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 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| 0.001127 0.000315 0.003231 0.001071 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -6.616947e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2267.4159538838 252 560 252 96 96 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 0 388.84519999999986 AuxInfo=1/0/N:19,16,20,15,12,18,17,14,13,11,10,9,6,5,4,3,2,1,8,7/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:22ClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s7;s8s9;s7;s8s11;s1s9;s2s10;s5s11;s12;s3s13;s4s14s17;s15;s6s16s19;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.415892 0.000000 3.244795 5.590416 0.000000 5.590735 3.244664 3.230457 0.000000 4.803892 8.005016 7.792713 9.020724 0.000000 8.965780 7.708132 10.869693 10.372738 5.553680 0.000000 2.943385 5.229710 5.194730 6.032870 2.995141 6.032190 0.000000 5.227514 2.945937 6.031995 5.195856 5.248992 5.182553 2.909550 0.000000 2.759376 4.086777 4.097062 4.622019 4.404760 6.793829 1.411400 2.471219 0.000000 4.085299 2.760501 4.620753 4.097114 5.333454 6.444710 2.472277 1.411752 1.414993 0.000000 4.357005 5.296608 6.458732 6.803234 2.778677 4.615858 1.416684 2.471727 2.399123 2.784982 0.000000 5.302565 4.361688 6.810187 6.465444 4.093001 4.077623 2.479686 1.419267 2.792224 2.406449 1.415520 0.000000 1.794595 4.622218 2.785362 4.110404 5.169328 8.183482 2.414574 3.748945 1.407156 2.445150 3.684951 4.199358 0.000000 4.621009 1.795798 4.109325 2.785656 6.692005 7.597669 3.749564 2.415387 2.445464 1.406805 4.191766 3.691056 2.826821 0.000000 5.128455 6.645594 7.626381 8.194973 1.803354 4.088831 2.431666 3.741693 3.691578 4.191436 1.406716 2.430084 4.845074 5.598241 0.000000 6.659505 5.090133 8.189055 7.601179 4.632548 2.780637 3.763437 2.405814 4.193800 3.677230 2.459084 1.401671 5.600886 4.820867 2.829205 0.000000 2.807388 4.117935 1.797020 2.792911 6.569306 9.127247 3.717634 4.234998 2.444550 2.823747 4.843672 5.053041 1.416148 2.449743 6.110720 6.417029 0.000000 4.117841 2.807653 2.792322 1.797115 7.224806 8.870604 4.235780 3.718269 2.824918 2.444395 5.046076 4.850844 2.450685 1.415960 6.425071 6.092270 1.414430 0.000000 6.525907 7.172308 8.895732 9.142990 2.785194 2.779990 3.734650 4.236423 4.852102 5.049506 2.453003 2.817667 6.112437 6.423244 1.411373 2.466393 7.296638 7.429414 0.000000 7.155775 6.481441 9.113759 8.856196 4.086066 1.811773 4.220478 3.691394 5.021394 4.815393 2.804086 2.408948 6.397565 6.072232 2.420020 1.409391 7.397878 7.259785 1.407197 0.000000 7.442751 4.790307 8.628872 7.623753 5.724435 2.943085 4.639775 2.607600 4.821455 4.011368 3.442053 2.162230 6.204496 4.918817 3.921138 1.092079 6.832784 6.287786 3.463422 2.196599 0.000000 7.241897 8.263270 9.802040 10.200774 2.920407 2.926047 4.607691 5.328686 5.822998 6.115759 3.440716 3.909964 7.018845 7.499090 2.177250 3.457728 8.260565 8.469468 1.092299 2.185037 4.371880 0.000000 C12H2Cl6O2 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 0 388.84519999999986 AuxInfo=1/0/N:19,16,20,15,12,18,17,14,13,11,10,9,6,5,4,3,2,1,8,7/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:22ClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s7;s8s9;s7;s8s11;s1s9;s2s10;s5s11;s12;s3s13;s4s14s17;s15;s6s16s19;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.3229087 0.1184114 0.0866402 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= 11026 NPrTT= 53070 LenC2= 8518 LenP2D= 25857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.82D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 227 227 227 227 228 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -3367.77674554050 -3367.81297911238 -0.036233571879 -3367.89239233690 -0.079413224529 -3367.93952107260 -0.047128735697 -3367.95221357458 -0.012692501981 -3367.95394609593 -0.001732521350 -3367.95421658017 -0.000270484235 -3367.95422399514 -0.000007414973 -3367.95422591361 -0.000001918472 -3367.95428652413 -0.000060610519 -3367.95428722233 -0.000000698199 -3367.95428677800 0.000000444330 -3367.95428733865 -0.000000560648 -3367.95428734887 -0.000000010225 -3367.95428734927 -0.000000000400 -3367.95428734942 -0.000000000146 -3367.95428734946 -0.000000000038 -3367.95428734950 -0.000000000045 -3367.95428735 18 3.357521690721e+03 -1.250950464296e+04 3.516612711010e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429427. IVT= 213034 IEndB= 213034 NGot= 4160749568 MDV= 3652417154 LenX= 3652417154 LenY= 3652353209 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= 31878 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= 4160749092 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516223553. 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= 31878 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= 2.17D-14 1.45D-09 XBig12= 6.85D+02 1.50D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.17D-14 1.45D-09 XBig12= 1.48D+02 3.33D+00. 66 vectors produced by pass 2 Test12= 2.17D-14 1.45D-09 XBig12= 1.68D+00 2.12D-01. 66 vectors produced by pass 3 Test12= 2.17D-14 1.45D-09 XBig12= 5.17D-03 6.43D-03. 66 vectors produced by pass 4 Test12= 2.17D-14 1.45D-09 XBig12= 2.32D-06 1.68D-04. 34 vectors produced by pass 5 Test12= 2.17D-14 1.45D-09 XBig12= 6.14D-10 2.07D-06. 2 vectors produced by pass 6 Test12= 2.17D-14 1.45D-09 XBig12= 1.57D-13 4.40D-08. 2 vectors produced by pass 7 Test12= 2.17D-14 1.45D-09 XBig12= 6.32D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 368 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.894 -8.956 239.919 -0.004 0.006 66.459 539.593 -18.735 512.585 -0.008 0.011 96.102 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1367.800S 2017-05-12T10:36:30.000+02:00 -100.73912 -100.73849 -100.73819 -100.73756 -100.73266 -100.72939 -18.86407 -18.86355 -10.03096 -10.03066 -10.02404 -10.02283 -10.01613 -10.01578 -10.01472 -10.01424 -10.00740 -10.00299 -9.95688 -9.95620 -9.21778 -9.21726 -9.21696 -9.21620 -9.21140 -9.20836 -7.04448 -7.04390 -7.04361 -7.04294 -7.03781 -7.03443 -7.02961 -7.02908 -7.02878 -7.02866 -7.02819 -7.02804 -7.02789 -7.02703 -7.02328 -7.02253 -7.02024 -7.01983 -1.06560 -1.03277 -0.88568 -0.85855 -0.84113 -0.82345 -0.81853 -0.79611 -0.79295 -0.77947 -0.72869 -0.72482 -0.69688 -0.69118 -0.64136 -0.60796 -0.58955 -0.57059 -0.56203 -0.52194 -0.49956 -0.48273 -0.46975 -0.46602 -0.45471 -0.43658 -0.43238 -0.41500 -0.41163 -0.41090 -0.40057 -0.39402 -0.38812 -0.38737 -0.37856 -0.35371 -0.33862 -0.33664 -0.32909 -0.31410 -0.31045 -0.30784 -0.30759 -0.29734 -0.29421 -0.29034 -0.28152 -0.27708 -0.26147 -0.25503 -0.23884 -0.21596 -0.10384 -0.09776 -0.08692 -0.08144 -0.06600 -0.05858 -0.04544 -0.02439 -0.01729 -0.00742 0.01923 0.04562 0.07056 0.08219 0.09383 0.11943 0.12801 0.13974 0.15985 0.17761 0.19125 0.19882 0.20575 0.21210 0.22298 0.24126 0.24608 0.25697 0.27839 0.28172 0.28918 0.29546 0.31226 0.31277 0.31453 0.31643 0.32237 0.32914 0.33679 0.33686 0.34845 0.35660 0.35863 0.36492 0.36878 0.36968 0.37875 0.38143 0.40140 0.42257 0.43705 0.44024 0.45640 0.46980 0.47391 0.47804 0.48448 0.49381 0.50300 0.52426 0.55534 0.56770 0.57194 0.58713 0.59015 0.59801 0.61014 0.61612 0.62648 0.63819 0.64617 0.65156 0.66046 0.67699 0.67766 0.68818 0.69997 0.70990 0.71595 0.71931 0.72438 0.73553 0.76539 0.78167 0.79810 0.82689 0.84986 0.86920 0.87295 0.87567 0.88865 0.91530 0.93562 0.94746 0.97293 0.98681 0.99883 1.00763 1.03089 1.06681 1.08257 1.11193 1.13897 1.15332 1.17647 1.20744 1.23228 1.28715 1.31759 1.40596 1.71766 1.76145 5.80897 5.81565 5.84036 5.84494 5.84791 5.85109 5.85548 5.85968 5.87517 5.87574 5.87763 5.88342 5.88605 5.88924 5.89441 5.89906 5.91014 5.97580 8.65221 8.77589 8.81877 8.84807 8.88793 8.93400 22.17114 22.23351 22.46876 22.48297 22.50005 22.52690 22.59515 22.61321 22.62545 22.63511 22.73953 22.75496 41.50374 41.50575 217.53587 217.67432 217.72752 217.76212 217.80580 217.84955 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl Cl Cl O O C C C C C C C C C C C C H H 0.069936 0.062479 0.064360 0.064204 0.015490 -0.021523 -0.236172 -0.256096 0.485691 0.454144 0.400632 0.322143 -0.385865 -0.371837 -0.311857 -0.368480 -0.117046 -0.121438 -0.236764 -0.095120 0.295882 0.287235 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl Cl Cl Cl O O C C C C C C C C C C C C 0.069936 0.062479 0.064360 0.064204 0.015490 -0.021523 -0.236172 -0.256096 0.485691 0.454144 0.400632 0.322143 -0.385865 -0.371837 -0.311857 -0.072599 -0.117046 -0.121438 0.050471 -0.095120 0.00000 4.94393634e-01 -2.15733839e-01 -2.24918369e-05 3.18893865e+02 -8.95578717e+00 2.39919471e+02 -4.32406355e-03 6.28035416e-03 6.64590320e+01 -5.1738 0.0018 0.0021 0.0026 5.4726 6.5252 24.8655 37.7631 72.0131 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 24.8515 37.7589 72.0131 80.4824 87.8579 135.1707 146.1262 157.8535 172.2620 178.2492 194.7735 200.8446 208.1126 226.8777 267.5807 318.6959 320.2082 333.4571 335.2854 347.3618 377.1796 384.4520 416.8227 514.1739 518.7492 543.8089 546.0204 582.8139 583.9064 597.8538 625.0861 670.7548 670.8829 753.7888 757.9968 787.7356 819.7562 846.1742 860.1597 883.1913 927.4790 944.6045 1068.2706 1122.0651 1132.5611 1200.7826 1223.0477 1268.3380 1345.0500 1352.8843 1369.6168 1395.3377 1406.9648 1447.8445 1550.3648 1560.2775 1589.9427 1615.0078 3188.1172 3189.8968 20.7138 22.4588 24.0515 33.2542 25.4017 11.7594 32.8878 10.1322 13.3316 23.8365 22.9359 27.5406 34.7957 5.9613 20.5595 10.8368 29.4880 25.9912 9.8359 12.4583 11.7670 17.4300 9.7179 5.0824 12.3753 14.1133 5.3844 7.9468 10.9089 12.0940 11.4589 5.3276 12.7956 11.8784 11.8468 11.6422 8.9189 1.3949 1.3841 11.3592 12.2583 11.9037 2.1798 10.3050 4.1991 1.5191 5.2018 6.2978 11.7476 9.0572 9.7161 6.4548 8.3167 4.0674 11.4026 10.4867 9.9190 10.0033 1.0931 1.0939 0.0075 0.0189 0.0735 0.1269 0.1155 0.1266 0.4138 0.1488 0.2331 0.4462 0.5127 0.6546 0.8879 0.1808 0.8673 0.6485 1.7814 1.7028 0.6515 0.8857 0.9863 1.5179 0.9948 0.7917 1.9621 2.4591 0.9458 1.5904 2.1914 2.5469 2.6380 1.4122 3.3932 3.9766 4.0104 4.2564 3.5313 0.5885 0.6034 5.2204 6.2128 6.2579 1.4656 7.6442 3.1734 1.2906 4.5845 5.9691 12.5221 9.7671 10.7384 7.4044 9.6999 5.0236 16.1481 15.0416 14.7734 15.3725 6.5460 6.5583 0.0457 0.0013 0.0099 0.0066 0.0557 0.5093 0.0966 0.0387 0.0532 0.0449 0.0863 0.1431 0.0054 0.0644 0.2857 0.0303 0.0260 0.0151 0.0909 2.1483 6.1884 1.6595 6.6028 0.5155 3.5167 2.6354 5.8156 2.0255 0.7688 2.4157 23.5957 8.1983 3.1209 19.4705 0.1095 120.3157 19.5847 31.4191 20.3009 27.4847 121.5979 160.9509 1.3500 15.3902 46.0441 1.5828 43.4668 34.7915 118.7469 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