Gaussian 09 GINC-KIMIK2133 CBGUSER 000092346 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 231.03379999999987 0 1 AuxInfo=1/0/N:11,7,14,15,13,6,9,4,12,10,5,8,2,1,3/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:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s3s6;s7;s2s9;s8;s10s11;s12s13;s6;s9;s7;s11;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-310.inp" -scrdir="/scratch/" chk=000092346.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 000092346 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 14 15 8 12 10 23 5 6 7 8 9 10 16 11 18 13 12 17 14 14 19 15 15 20 21 22 1.7298 1.7209 1.3611 0.9728 1.4467 1.395 1.395 1.397 1.3969 1.3949 1.0879 1.395 1.0875 1.3949 1.3951 1.0887 1.3949 1.395 1.086 1.395 1.395 1.0872 1.0867 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 6 4 4 8 4 4 10 4 4 11 1 1 5 5 5 12 3 3 6 7 7 14 2 2 9 8 8 15 10 10 11 12 12 13 3 4 4 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 23 6 7 7 8 9 9 10 16 16 11 18 18 5 13 13 12 17 17 6 14 14 14 19 19 9 15 15 15 20 20 11 21 21 13 22 22 108.8989 119.9764 120.0118 120.0118 121.9661 118.331 119.7029 119.9924 120.6042 119.4034 119.9884 120.9516 119.0599 121.8536 117.9982 120.1482 120.1597 120.1787 119.6616 120.0098 119.9866 120.0036 120.0026 120.0 119.9974 120.0521 119.9608 119.987 119.9998 120.9586 119.0416 120.0011 120.7202 119.2786 120.0025 120.7976 119.1999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 4 4 16 16 4 4 18 18 1 1 5 5 5 5 17 17 3 3 6 6 7 7 19 19 2 2 9 9 8 8 20 20 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 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 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 6 14 8 9 8 9 10 16 10 16 11 18 11 18 1 13 1 13 12 17 12 17 3 14 3 14 14 19 14 19 15 20 15 20 2 15 2 15 11 21 11 21 10 21 10 21 13 22 13 22 12 22 12 22 -179.9844 -0.0288 90.093 -89.9519 -89.9507 90.0044 179.9715 -0.048 0.0152 179.9957 -179.9869 0.0457 -0.0307 -179.9981 0.0361 179.9557 -179.9184 0.0011 -179.9337 0.0069 0.0224 179.963 179.9658 0.0102 -0.0149 -179.9705 0.0207 -179.9732 179.9887 -0.0052 179.9103 -0.0635 -0.0123 -179.9861 179.8491 -0.0348 -0.0919 -179.9757 -179.9758 0.0254 -0.0201 179.981 0.0047 -179.9964 179.9986 -0.0025 -179.8604 0.0954 0.0235 179.9794 0.0 -179.9566 179.9743 0.0177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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 23 23 23 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= 6555 NPrTT= 32722 LenC2= 5829 LenP2D= 19324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.91D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00804 0.01886 0.02011 0.02050 0.02133 0.02141 0.02146 0.02150 0.02152 0.02155 0.02155 0.02155 0.02155 0.02156 0.02157 0.02165 0.02166 0.02176 0.02210 0.02545 0.12584 0.15391 0.15656 0.15985 0.16002 0.16011 0.16076 0.16230 0.17736 0.20660 0.21220 0.22431 0.23212 0.23717 0.24471 0.24782 0.25074 0.25209 0.28122 0.29825 0.32062 0.34926 0.35066 0.35128 0.35168 0.35185 0.35268 0.35511 0.37052 0.42153 0.42300 0.42484 0.44016 0.45071 0.45801 0.46403 0.46464 0.46600 0.46636 0.47014 0.50678 0.53117 0.53232 RFO step: Lambda=-3.10850745D-08. 1 2 3 0.00178909 0.00000119 0.00000000 0.00000090 0.00000060 0.00000060 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 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 3.45350 3.44443 2.65667 1.86940 2.82415 2.67652 2.68704 2.68481 2.69306 2.66795 2.06826 2.66404 2.06572 2.66346 2.65311 2.06686 2.67402 2.67013 2.06961 2.65970 2.66731 2.06635 2.07429 2.06561 1.93689 2.07953 2.12107 2.08169 2.18132 2.06686 2.03501 2.09765 2.11554 2.06956 2.09434 2.09468 2.09408 2.11694 2.02847 2.13686 2.10847 2.07528 2.09909 2.03195 2.14440 2.10684 2.11042 2.08880 2.08395 2.07596 2.07831 2.12888 2.09610 2.09147 2.09556 2.07540 2.10637 2.10142 2.06098 2.11500 2.10719 -3.12663 0.01249 2.32926 -0.81378 -0.85841 2.28174 3.10585 -0.06768 0.00928 3.11893 -3.09891 0.02822 -0.00345 3.12369 -0.05840 3.13078 3.08462 -0.00939 -3.13296 -0.01950 0.00730 3.12076 3.13065 -0.00853 0.02016 -3.11902 -0.00325 3.13393 -3.13039 0.00679 -3.09391 0.03620 0.00236 3.13247 3.13494 0.00176 0.02186 -3.11132 -3.13721 0.00318 0.00181 -3.14098 0.00408 -3.13632 -3.13312 0.00967 3.14103 0.00464 -0.00899 3.13780 0.00690 -3.13986 -3.12318 0.01324 0.00003 -0.00004 0.00001 0.00000 -0.00003 0.00002 -0.00003 -0.00004 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 -0.00001 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 0.00004 -0.00005 0.00000 0.00000 -0.00004 0.00002 -0.00004 -0.00014 0.00001 -0.00003 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00004 0.00000 0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00009 0.00004 0.00005 -0.00004 0.00000 0.00003 -0.00005 -0.00004 0.00009 -0.00002 -0.00001 0.00003 -0.00025 0.00018 0.00007 -0.00005 -0.00009 0.00015 0.00004 -0.00005 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00009 0.00003 0.00006 0.00002 -0.00003 0.00001 0.00004 -0.00004 -0.00001 -0.00005 -0.00003 -0.00280 -0.00269 -0.00251 -0.00240 0.00026 0.00038 -0.00003 0.00009 -0.00017 -0.00017 0.00012 0.00012 0.00038 0.00026 0.00027 0.00014 -0.00024 -0.00013 -0.00014 -0.00003 -0.00004 -0.00006 -0.00016 -0.00018 -0.00012 -0.00004 -0.00013 -0.00004 -0.00013 -0.00011 -0.00002 0.00000 0.00003 0.00001 -0.00008 -0.00009 0.00004 0.00000 0.00006 0.00001 0.00003 0.00008 -0.00005 0.00000 0.00010 0.00000 0.00011 0.00002 -0.00011 -0.00001 -0.00013 -0.00004 0.00002 -0.00015 0.00001 0.00001 0.00005 0.00006 -0.00005 0.00002 0.00005 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00005 0.00000 -0.00005 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00005 -0.00005 0.00000 -0.00008 -0.00010 0.00007 0.00002 0.00000 -0.00005 0.00002 0.00005 0.00008 0.00012 -0.00007 0.00001 -0.00014 -0.00006 0.00008 -0.00006 0.00013 -0.00001 0.00004 -0.00003 -0.00001 -0.00008 -0.00002 0.00000 -0.00005 -0.00003 0.00011 0.00001 0.00003 -0.00007 -0.00014 -0.00008 0.00000 0.00005 0.00005 0.00004 0.00013 0.00011 -0.00002 0.00004 -0.00003 0.00002 -0.00002 -0.00007 0.00007 0.00002 -0.00007 -0.00001 -0.00005 0.00001 0.00003 -0.00003 -0.00002 -0.00008 0.00006 -0.00020 0.00002 0.00000 0.00002 0.00008 -0.00009 -0.00012 0.00006 -0.00004 0.00001 0.00005 0.00002 0.00000 -0.00003 -0.00001 0.00005 -0.00006 0.00000 0.00007 -0.00005 0.00000 0.00000 0.00001 -0.00004 -0.00009 0.00005 0.00004 -0.00004 0.00002 0.00002 -0.00004 -0.00005 0.00010 -0.00002 0.00000 0.00002 -0.00023 0.00018 0.00006 -0.00002 -0.00013 0.00015 0.00005 -0.00006 0.00001 0.00000 -0.00005 0.00005 0.00007 -0.00001 -0.00006 -0.00009 0.00001 0.00008 0.00001 -0.00006 0.00005 0.00010 -0.00008 -0.00001 -0.00013 -0.00013 -0.00273 -0.00267 -0.00251 -0.00245 0.00028 0.00043 0.00006 0.00021 -0.00024 -0.00016 -0.00002 0.00006 0.00046 0.00019 0.00040 0.00013 -0.00020 -0.00017 -0.00014 -0.00011 -0.00006 -0.00006 -0.00021 -0.00021 -0.00002 -0.00003 -0.00010 -0.00011 -0.00027 -0.00019 -0.00002 0.00006 0.00008 0.00005 0.00005 0.00002 0.00002 0.00003 0.00002 0.00003 0.00002 0.00001 0.00003 0.00002 0.00003 -0.00001 0.00006 0.00002 -0.00007 -0.00004 -0.00016 -0.00012 3.45356 3.44424 2.65669 1.86941 2.82417 2.67660 2.68695 2.68469 2.69313 2.66791 2.06827 2.66410 2.06574 2.66347 2.65308 2.06685 2.67407 2.67006 2.06962 2.65977 2.66726 2.06635 2.07429 2.06561 1.93686 2.07944 2.12112 2.08173 2.18127 2.06688 2.03503 2.09761 2.11549 2.06966 2.09432 2.09467 2.09410 2.11671 2.02865 2.13693 2.10845 2.07515 2.09924 2.03200 2.14434 2.10684 2.11042 2.08876 2.08399 2.07603 2.07830 2.12882 2.09600 2.09148 2.09565 2.07541 2.10631 2.10147 2.06108 2.11492 2.10718 -3.12676 0.01236 2.32652 -0.81646 -0.86092 2.27929 3.10613 -0.06725 0.00933 3.11914 -3.09916 0.02806 -0.00347 3.12375 -0.05794 3.13097 3.08502 -0.00926 -3.13316 -0.01967 0.00716 3.12065 3.13059 -0.00859 0.01995 -3.11922 -0.00327 3.13391 -3.13049 0.00668 -3.09418 0.03601 0.00233 3.13252 3.13502 0.00181 0.02191 -3.11129 -3.13718 0.00321 0.00184 -3.14095 0.00409 -3.13631 -3.13309 0.00969 3.14107 0.00463 -0.00893 3.13782 0.00682 -3.13990 -3.12334 0.01312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000012 0.006103 0.001789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.878815e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 14 15 8 12 10 23 5 6 7 8 9 10 16 11 18 13 12 17 14 14 19 15 15 20 21 22 1.8275 1.8227 1.4058 0.9892 1.4945 1.4164 1.4219 1.4207 1.4251 1.4118 1.0945 1.4098 1.0931 1.4094 1.404 1.0937 1.415 1.413 1.0952 1.4075 1.4115 1.0935 1.0977 1.0931 -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 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 10 5 5 6 4 4 8 4 4 10 4 4 11 1 1 5 5 5 12 3 3 6 7 7 14 2 2 9 8 8 15 10 10 11 12 12 13 3 4 4 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 23 6 7 7 8 9 9 10 16 16 11 18 18 5 13 13 12 17 17 6 14 14 14 19 19 9 15 15 15 20 20 11 21 21 13 22 22 110.9757 119.1481 121.5282 119.2718 124.9802 118.4222 116.5975 120.1866 121.2117 118.5772 119.9968 120.0161 119.9819 121.2917 116.2229 122.4333 120.8065 118.9045 120.2692 116.4221 122.865 120.7128 120.9184 119.6797 119.4015 118.9437 119.0785 121.9761 120.0975 119.8322 120.067 118.9114 120.686 120.4025 118.0856 121.1805 120.7332 -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 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 23 23 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 4 4 16 16 4 4 18 18 1 1 5 5 5 5 17 17 3 3 6 6 7 7 19 19 2 2 9 9 8 8 20 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 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 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 6 14 8 9 8 9 10 16 10 16 11 18 11 18 1 13 1 13 12 17 12 17 3 14 3 14 14 19 14 19 15 20 15 20 2 15 2 15 11 21 11 21 10 21 10 21 13 22 13 22 12 22 12 -179.143 0.7156 133.4565 -46.6263 -49.1832 130.734 177.9521 -3.878 0.5314 178.7014 -177.5547 1.617 -0.1976 178.9741 -3.3458 179.3804 176.7356 -0.5381 -179.5056 -1.1174 0.4184 178.8067 179.3731 -0.4888 1.1553 -178.7065 -0.1862 179.5612 -179.3582 0.3893 -177.268 2.074 0.1352 179.4771 179.6186 0.101 1.2524 -178.2653 -179.7488 0.1823 0.104 -179.9649 0.2336 -179.6976 -179.5145 0.5542 179.968 0.2656 -0.515 179.7826 0.3953 -179.9009 -178.9451 -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 0 231.03379999999987 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10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74382 1.22404 0.97453 1.00953 1.08927 0.92375 1.79812 1.78844 1.80219 0.22716 0.22796 0.22740 0.87042 0.74738 0.91581 0.82542 0.63933 0.95166 0.74381 1.22405 0.97434 1.00989 1.08808 0.92271 1.79688 1.78977 1.80236 0.22730 0.22779 0.22755 0.85438 0.76487 0.91648 0.80860 0.66235 0.96153 1.13223 0.85949 0.94744 0.88133 1.01654 1.30800 1.16075 0.20383 0.51542 0.38777 1.17428 0.81382 0.75517 0.39822 0.91679 0.78965 0.93466 -0.15915 0.22899 -0.18810 1.17427 0.81375 0.75661 0.36773 0.93558 0.91293 0.79413 -0.12928 -0.30215 0.21094 1.17428 0.81398 0.74698 0.54012 0.90562 0.80508 0.94651 0.10902 0.23632 0.23199 1.17432 0.81401 0.74925 0.53484 0.92380 0.79136 0.92780 0.10261 0.24278 0.14945 1.17434 0.81380 0.74216 0.70185 0.91163 0.84427 0.84974 0.10587 0.01187 0.25973 1.17434 0.81392 0.75147 0.52287 0.90693 0.94574 0.78476 0.00386 0.21934 0.22257 1.17439 0.81399 0.77964 0.25748 0.91490 0.80882 0.84276 -0.07573 0.18337 -0.04589 1.17439 0.81410 0.75756 0.49824 0.92566 0.75629 0.93907 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AuxInfo=1/0/N:11,7,14,15,13,6,9,4,12,10,5,8,2,1,3/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:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s3s6;s7;s2s9;s8;s10s11;s12s13;s6;s9;s7;s11;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.427844 0.000000 6.514352 7.424787 0.000000 3.245291 5.285087 3.704939 0.000000 2.838213 4.128306 4.903253 1.494477 0.000000 4.401533 5.570806 2.395002 1.416354 2.510277 0.000000 3.251375 6.410863 4.225809 1.421923 2.545145 2.448953 0.000000 1.827514 4.603658 6.082777 2.585822 1.420742 3.722783 3.208983 0.000000 4.133313 2.787524 5.230678 2.508349 1.425108 3.027586 3.677953 2.421249 0.000000 5.301604 6.865489 1.405849 2.451567 3.810871 1.411816 2.821587 4.949143 4.379202 0.000000 4.400419 7.555261 3.745782 2.452268 3.831300 2.819300 1.409750 4.576137 4.845547 2.435579 0.000000 4.605419 1.822716 6.556762 3.808536 2.459966 4.385682 4.888737 2.780993 1.403964 5.761727 6.147767 0.000000 2.757286 4.099304 7.265229 3.876770 2.480513 4.905224 4.561781 1.409444 2.815999 6.217936 5.950709 2.417380 0.000000 5.314472 7.768356 2.477454 2.846718 4.340392 2.456866 2.455781 5.309238 5.145229 1.415031 1.412971 6.530891 6.672774 0.000000 4.090575 2.792278 7.485540 4.372427 2.879317 5.190421 5.275666 2.444190 2.458638 6.577229 6.641761 1.407454 1.411478 7.214275 0.000000 4.877520 5.055986 2.578284 2.193293 2.737464 1.094476 3.451375 3.948071 2.847162 2.160873 3.913278 4.074973 4.920694 3.436135 4.988298 0.000000 5.010743 2.911099 4.683654 2.688961 2.175771 2.785685 3.874287 3.416179 1.093735 4.001734 4.814771 2.171501 3.909498 4.883191 3.444643 2.499513 0.000000 2.851996 6.561857 5.318818 2.184468 2.769829 3.441408 1.093130 3.022336 3.954468 3.914651 2.173137 4.960923 4.271285 3.443045 5.118048 4.361771 4.347442 0.000000 4.866398 8.452356 4.641354 3.443324 4.713516 3.914466 2.171593 5.290578 5.771158 3.427849 1.095192 7.019211 6.641923 2.171480 7.420369 5.008442 5.781722 2.498314 0.000000 2.846398 4.967778 8.170257 4.755274 3.462044 5.831573 5.274266 2.171535 3.909315 7.095984 6.647270 3.414922 1.093467 7.459857 2.175883 5.885240 5.002884 4.843353 7.242027 0.000000 6.275289 8.786472 2.748335 3.944379 5.438015 3.453375 3.449675 6.387436 6.212569 2.189181 2.184300 7.605771 7.760222 1.097667 8.311114 4.341084 5.882221 4.347934 2.506156 8.526553 0.000000 4.938703 2.933929 8.515574 5.465289 3.972381 6.254212 6.346776 3.439017 3.449881 7.649045 7.721908 2.183747 2.182657 8.306089 1.093072 5.985304 4.347253 6.129380 8.477730 2.517963 9.402617 0.000000 7.160095 8.362741 0.989246 4.433242 5.737285 3.238938 4.704432 6.884182 6.137432 1.987637 3.941019 7.487907 8.121287 2.541726 8.401605 3.551493 5.581063 5.783057 4.666890 9.000579 2.390467 9.445850 0.000000 0.6264709 0.3008467 0.2168866 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= 176 176 176 176 176 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6555 NPrTT= 32722 LenC2= 5811 LenP2D= 19141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.48D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 174 174 174 174 174 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1456.26909998816 -1456.33941287595 -0.070312887799 -1456.50155886632 -0.162145990363 -1456.50019177068 0.001367095632 -1456.51955187038 -0.019360099697 -1456.52060119952 -0.001049329140 -1456.52063922267 -0.000038023143 -1456.52065438284 -0.000015160177 -1456.52087513115 -0.000220748304 -1456.52087512531 0.000000005835 -1456.52087531537 -0.000000190059 -1456.52087561153 -0.000000296156 -1456.52087562228 -0.000000010757 -1456.52087562319 -0.000000000911 -1456.52087562324 -0.000000000046 -1456.52087562326 -0.000000000017 -1456.52087562 16 1.452350042069e+03 -5.630419840853e+03 1.624213560020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854199. IVT= 120516 IEndB= 120516 NGot= 4160749568 MDV= 4021959522 LenX= 4021959522 LenY= 4021925957 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.78213585e-01 5.81963801e-03 4.46514609e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.023888248 0.032766476 -0.000729214 0.026063462 -0.037411138 0.001023985 -0.002116349 -0.003107694 -0.030842648 -0.016610179 -0.000151686 -0.000047050 0.007813424 -0.000568984 -0.001620006 0.002850577 -0.001531210 -0.014805934 0.001358124 0.001149380 0.016817825 0.020623327 -0.016346780 -0.000446129 0.004737164 -0.010084907 0.000557734 0.007428477 0.002214360 0.013924661 -0.004020650 -0.000156684 0.005793355 -0.017061510 0.024670966 -0.000598665 0.007638111 0.005415617 -0.001279465 -0.007884162 0.000074330 0.012078770 0.011897343 0.003140245 -0.001526923 0.001191848 0.000020523 -0.004346756 -0.003333234 -0.002340754 0.000494905 0.004918839 0.001046302 0.002557438 -0.002846843 0.000117204 0.005497504 0.000587706 0.004896682 -0.000575860 -0.008565199 -0.000996016 -0.000214372 0.005224466 -0.000847420 -0.000479146 -0.016006496 -0.001968813 -0.001234009 0.037411138 0.011108268 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1456.53890090680 -1456.53948358696 -0.000582680164 -1456.53948287807 0.000000708891 -1456.53948518171 -0.000002303642 -1456.53956468685 -0.000079505137 -1456.53956481385 -0.000000126995 -1456.53956478394 0.000000029911 -1456.53956497051 -0.000000186575 -1456.53956498695 -0.000000016439 -1456.53956498720 -0.000000000252 -1456.53956498728 -0.000000000081 -1456.53956498730 -0.000000000013 -1456.53956499 12 1.451252737322e+03 -5.580090093039e+03 1.599691210839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854199. IVT= 120516 IEndB= 120516 NGot= 4160749568 MDV= 4021959522 LenX= 4021959522 LenY= 4021925957 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= 16653 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 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 -100.710268 -100.710264 -18.800330 -9.980224 -9.978996 -9.977896 -9.948856 -9.936213 -9.935555 -9.933288 -9.933250 -9.919341 -9.918786 -9.913098 -9.910487 -9.189314 -9.189256 -7.015147 -7.015092 -7.001439 -7.001256 -7.000899 -7.000820 -0.978217 -0.832986 -0.800040 -0.786972 -0.754989 -0.725436 -0.685145 -0.679646 -0.661745 -0.594037 -0.574133 -0.553098 -0.545046 -0.497689 -0.466939 -0.455187 -0.451375 -0.427808 -0.420341 -0.404121 -0.397200 -0.391188 -0.370960 -0.363928 -0.355429 -0.347224 -0.339294 -0.330031 -0.321624 -0.305102 -0.302169 -0.277158 -0.276147 -0.272721 -0.260098 -0.232625 -0.220646 -0.204824 -0.076880 -0.060776 -0.041472 -0.030361 -0.022651 -0.019348 0.025839 0.071199 0.085006 0.095513 0.113170 0.124812 0.131002 0.140494 0.146227 0.154876 0.161638 0.177004 0.185701 0.200041 0.210924 0.219411 0.227834 0.250471 0.258300 0.270976 0.274854 0.288021 0.296483 0.309487 0.322856 0.331172 0.337534 0.343972 0.349932 0.355304 0.360883 0.367218 0.368746 0.373951 0.382486 0.384937 0.388307 0.390801 0.406407 0.415796 0.423309 0.432567 0.440399 0.452107 0.461811 0.469848 0.497479 0.512802 0.516099 0.537469 0.545302 0.560232 0.586490 0.594297 0.618946 0.624036 0.628525 0.643100 0.653690 0.683625 0.689812 0.697067 0.709105 0.726925 0.731075 0.745030 0.772668 0.816312 0.833778 0.853403 0.870174 0.892874 0.923738 0.932374 0.944528 0.988376 0.999292 1.005152 1.022970 1.032705 1.055230 1.110466 1.138560 1.143725 1.177178 1.200323 1.241415 1.267436 1.339238 1.410827 1.461839 1.711089 5.869080 5.880412 5.898435 5.901708 5.908362 5.938477 8.794478 8.851199 22.227095 22.407801 22.497584 22.530885 22.550944 22.603256 22.634978 22.656697 22.675611 22.684376 22.759042 22.770287 41.510563 217.697577 217.758418 137.016835 137.016886 29.116932 15.955594 15.956171 15.957006 15.954115 15.954498 15.954948 15.954135 15.953920 15.954781 15.955962 15.953352 15.954576 21.398110 21.398125 20.479016 20.479020 20.497315 20.497610 20.497663 20.497680 2.581074 1.771509 2.369447 1.757132 2.569463 1.647758 1.681809 1.850522 2.201630 1.539504 1.565930 1.512359 1.750992 1.637024 1.472818 1.282164 1.381024 1.525339 1.507228 1.359106 1.926078 1.287486 1.157003 1.298651 1.521747 1.649990 1.763184 1.681082 1.719477 1.877416 1.541017 2.254882 2.278113 2.366151 1.212882 1.407272 1.708569 1.657287 1.462342 1.568089 1.551329 1.960531 2.384519 2.655698 1.480790 1.790573 1.498987 1.725987 1.369355 1.256238 1.234440 1.326080 1.489946 1.691554 1.576722 1.252445 1.252715 1.840832 0.974978 1.138895 1.387537 1.379651 1.351926 1.348053 1.407336 1.386742 1.503040 1.593676 1.529469 1.516617 1.598394 1.725778 1.771838 1.769235 1.765229 1.740958 1.856345 1.806669 2.133030 1.976716 1.650491 1.980720 1.770073 2.117910 2.010609 2.066368 1.754226 1.967152 1.716774 2.226489 2.066991 2.646072 2.209914 1.700149 2.420781 2.309987 2.053692 3.151111 3.381236 2.244452 2.652744 2.383781 2.585086 2.934230 3.071059 2.706170 2.791248 2.678629 2.763309 2.680621 2.748077 2.448611 2.992861 3.021431 2.825988 2.795903 2.853240 3.052514 3.046778 2.906952 3.040972 2.706967 2.959421 3.175888 2.999511 3.263341 2.984666 2.937928 3.094508 3.112443 2.719769 2.724264 2.822749 3.038249 2.940537 5.072296 16.518603 16.517454 16.530716 16.570621 16.570821 16.514368 34.862825 34.884362 57.409514 57.403934 57.409269 57.404599 57.407944 57.404180 57.399584 57.398940 57.396722 57.395496 57.386063 57.378876 105.845712 561.915434 561.981996 1.451252737322D+03 PT2214S 2017-06-20T02:52:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O C C C C C C C C C C C C H H H H H H H H 0.013784 -0.002735 -0.412824 0.335659 0.465487 -0.509892 -0.410232 -0.415251 -0.345803 0.346265 -0.186304 -0.162212 -0.190391 -0.450668 -0.206057 0.270957 0.278394 0.250850 0.233034 0.259922 0.222998 0.258637 0.356383 0.00000 -9.97790 -9.94886 -9.93621 -9.93555 -9.93329 -9.93325 -9.91934 -9.91879 -9.91310 -9.91049 -9.18931 -9.18926 -7.01515 -7.01509 -7.00144 -7.00126 -7.00090 -7.00082 -0.97822 -0.83299 -0.80004 -0.78697 -0.75499 -0.72544 -0.68515 -0.67965 -0.66175 -0.59404 -0.57413 -0.55310 -0.54505 -0.49769 -0.46694 -0.45519 -0.45137 -0.42781 -0.42034 -0.40412 -0.39720 -0.39119 -0.37096 -0.36393 -0.35543 -0.34722 -0.33929 -0.33003 -0.32162 -0.30510 -0.30217 -0.27716 -0.27615 -0.27272 -0.26010 -0.23262 -0.22065 -0.20482 -0.07688 -0.06078 -0.04147 -0.03036 -0.02265 -0.01935 0.02584 0.07120 0.08501 0.09551 0.11317 0.12481 0.13100 0.14049 0.14623 0.15488 0.16164 0.17700 0.18570 0.20004 0.21092 0.21941 0.22783 0.25047 0.25830 0.27098 0.27485 0.28802 0.29648 0.30949 0.32286 0.33117 0.33753 0.34397 0.34993 0.35530 0.36088 0.36722 0.36875 0.37395 0.38249 0.38494 0.38831 0.39080 0.40641 0.41580 0.42331 0.43257 0.44040 0.45211 0.46181 0.46985 0.49748 0.51280 0.51610 0.53747 0.54530 0.56023 0.58649 0.59430 0.61895 0.62404 0.62852 0.64310 0.65369 0.68363 0.68981 0.69707 0.70910 0.72692 0.73107 0.74503 0.77267 0.81631 0.83378 0.85340 0.87017 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 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0.12242 1.17449 0.81396 0.74793 0.65718 0.90714 0.80809 0.82177 -0.01890 -0.02519 0.22803 1.17438 0.81406 0.75481 0.51478 0.90056 0.93309 0.78079 -0.02267 0.13729 0.21556 1.17433 0.81415 0.74496 0.54876 0.92344 0.82665 0.88204 0.16669 0.24072 0.08480 1.17438 0.81410 0.75411 0.53093 0.94853 0.88378 0.78407 0.16218 -0.03307 0.21051 0.51077 0.21614 0.50999 0.20718 0.51474 0.22711 0.51551 0.25561 0.51048 0.22843 0.51287 0.26254 0.51043 0.22582 0.48438 0.15901 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 23 Cl Cl O C C C C C C C C C C C C H H H H H H H H -0.037207 -0.052758 -0.436818 0.370186 0.474965 -0.518137 -0.407552 -0.364071 -0.339032 0.301998 -0.187364 -0.114500 -0.202654 -0.406529 -0.229527 0.273097 0.282829 0.258152 0.228884 0.261090 0.224591 0.263753 0.356603 0.00000 -7.73049575e-01 1.11608812e-01 4.58732339e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9649 0.2837 1.1660 2.3023 -77.8974 -105.4803 -102.2919 8.9278 -1.4405 0.4838 17.3258 -10.2571 -7.0687 8.9278 -1.4405 0.4838 -177.1619 -7.6340 14.4995 -29.7623 5.9122 3.6071 -36.6714 5.3513 1.5537 -6.1246 -3289.5616 -1531.2243 -592.4516 324.1746 211.9449 86.3145 -288.3131 117.5602 -284.0667 -928.9471 -787.6943 -364.1521 -73.6405 56.0068 3.2979 0 -1456.539565 8.456E-9 2.175E-5 12.8813004,-7.6259088,-5.2553916,6.6376343,-1.071006,0.3596718 C01 [X(C12H8Cl2O1)] -0.7730496 0.1116088 0.4587323 @ -0.000033891 0.000015067 0.000015668 -0.000012744 0.000042523 0.000013170 -0.000004571 -0.000006506 -0.000010068 0.000017840 0.000024993 0.000054933 -0.000037505 0.000059134 0.000010606 -0.000027570 -0.000020096 -0.000030929 0.000017442 -0.000010822 -0.000027586 0.000022713 -0.000052039 -0.000018905 0.000044651 -0.000023817 -0.000014800 0.000030243 -0.000002908 -0.000004977 -0.000025358 -0.000015273 -0.000019085 0.000001775 -0.000055660 -0.000018251 0.000019332 0.000002588 -0.000005026 0.000001442 0.000007876 0.000027717 -0.000019590 0.000039072 0.000013869 0.000016616 -0.000007142 0.000003933 -0.000012821 0.000008961 0.000007475 0.000003950 0.000005547 0.000001390 0.000002848 -0.000004881 0.000002710 -0.000008834 0.000007061 0.000003144 0.000001240 -0.000010149 -0.000006200 0.000001045 0.000005140 -0.000000476 0.000001747 -0.000008670 0.000001687 231.03379999999987 AuxInfo=1/0/N:11,7,14,15,13,6,9,4,12,10,5,8,2,1,3/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:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s3s6;s7;s2s9;s8;s10s11;s12s13;s6;s9;s7;s11;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000092346 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H8Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.03379999999987 0 1 AuxInfo=1/0/N:11,7,14,15,13,6,9,4,12,10,5,8,2,1,3/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:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s3s6;s7;s2s9;s8;s10s11;s12s13;s6;s9;s7;s11;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7605.inp" -scrdir="/scratch/" chk=000092346-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 000092346 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000116 0.000031 0.006907 0.002556 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.700038e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1072.6066157128 182 416 182 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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 0 231.03379999999987 AuxInfo=1/0/N:11,7,14,15,13,6,9,4,12,10,5,8,2,1,3/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:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s3s6;s7;s2s9;s8;s10s11;s12s13;s6;s9;s7;s11;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.427843 0.000000 6.514352 7.424786 0.000000 3.245290 5.285087 3.704939 0.000000 2.838213 4.128306 4.903252 1.494477 0.000000 4.401533 5.570807 2.395002 1.416354 2.510276 0.000000 3.251375 6.410863 4.225809 1.421922 2.545144 2.448953 0.000000 1.827514 4.603658 6.082777 2.585822 1.420742 3.722784 3.208984 0.000000 4.133313 2.787524 5.230678 2.508349 1.425109 3.027587 3.677953 2.421249 0.000000 5.301604 6.865489 1.405849 2.451568 3.810871 1.411816 2.821587 4.949144 4.379203 0.000000 4.400419 7.555260 3.745781 2.452268 3.831300 2.819300 1.409750 4.576137 4.845547 2.435579 0.000000 4.605419 1.822716 6.556761 3.808536 2.459966 4.385682 4.888737 2.780993 1.403963 5.761726 6.147767 0.000000 2.757286 4.099304 7.265229 3.876770 2.480513 4.905224 4.561781 1.409444 2.815998 6.217937 5.950708 2.417380 0.000000 5.314472 7.768356 2.477454 2.846718 4.340392 2.456866 2.455782 5.309238 5.145230 1.415031 1.412971 6.530891 6.672774 0.000000 4.090575 2.792278 7.485540 4.372427 2.879317 5.190420 5.275665 2.444189 2.458637 6.577229 6.641760 1.407454 1.411478 7.214275 0.000000 4.877520 5.055986 2.578284 2.193293 2.737464 1.094476 3.451375 3.948072 2.847163 2.160872 3.913277 4.074973 4.920694 3.436135 4.988298 0.000000 5.010743 2.911099 4.683654 2.688962 2.175771 2.785685 3.874287 3.416179 1.093735 4.001735 4.814771 2.171500 3.909498 4.883191 3.444642 2.499513 0.000000 2.851996 6.561857 5.318818 2.184468 2.769829 3.441408 1.093130 3.022337 3.954468 3.914651 2.173138 4.960923 4.271284 3.443045 5.118047 4.361771 4.347442 0.000000 4.866398 8.452356 4.641354 3.443324 4.713516 3.914466 2.171593 5.290578 5.771158 3.427850 1.095193 7.019211 6.641923 2.171481 7.420368 5.008442 5.781722 2.498314 0.000000 2.846398 4.967778 8.170257 4.755274 3.462044 5.831573 5.274266 2.171534 3.909315 7.095985 6.647270 3.414923 1.093467 7.459857 2.175883 5.885240 5.002884 4.843352 7.242026 0.000000 6.275289 8.786472 2.748335 3.944379 5.438015 3.453375 3.449675 6.387436 6.212570 2.189182 2.184300 7.605771 7.760222 1.097667 8.311114 4.341083 5.882221 4.347935 2.506157 8.526553 0.000000 4.938703 2.933929 8.515574 5.465290 3.972382 6.254213 6.346776 3.439017 3.449881 7.649045 7.721909 2.183748 2.182658 8.306089 1.093072 5.985305 4.347253 6.129380 8.477730 2.517963 9.402618 0.000000 7.160096 8.362742 0.989246 4.433243 5.737285 3.238938 4.704433 6.884183 6.137433 1.987638 3.941019 7.487907 8.121287 2.541726 8.401605 3.551493 5.581063 5.783058 4.666891 9.000579 2.390467 9.445851 0.000000 C12H8Cl2O 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 0 231.03379999999987 AuxInfo=1/0/N:11,7,14,15,13,6,9,4,12,10,5,8,2,1,3/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:23ClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s3s6;s7;s2s9;s8;s10s11;s12s13;s6;s9;s7;s11;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.6264709 0.3008467 0.2168866 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= 6555 NPrTT= 32722 LenC2= 5811 LenP2D= 19141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.48D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 174 174 174 174 176 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1456.31554194850 -1456.37238390290 -0.056841954401 -1456.52424378331 -0.151859880408 -1456.52668134802 -0.002437564717 -1456.53863554340 -0.011954195378 -1456.53938282104 -0.000747277640 -1456.53941445529 -0.000031634251 -1456.53943364930 -0.000019194012 -1456.53960038269 -0.000166733381 -1456.53960008736 0.000000295325 -1456.53960052911 -0.000000441748 -1456.53960073929 -0.000000210179 -1456.53960075998 -0.000000020688 -1456.53960076072 -0.000000000746 -1456.53960076075 -0.000000000030 -1456.53960076078 -0.000000000032 -1456.53960076 16 1.451252859065e+03 -5.580090597419e+03 1.599691521880e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854131. IVT= 120448 IEndB= 120448 NGot= 939524096 MDV= 800734118 LenX= 800734118 LenY= 800700553 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= 16653 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141740742. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.03D-14 1.39D-09 XBig12= 4.58D+02 8.37D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.03D-14 1.39D-09 XBig12= 6.22D+01 1.31D+00. 69 vectors produced by pass 2 Test12= 1.03D-14 1.39D-09 XBig12= 5.71D-01 1.04D-01. 69 vectors produced by pass 3 Test12= 1.03D-14 1.39D-09 XBig12= 5.67D-04 2.60D-03. 62 vectors produced by pass 4 Test12= 1.03D-14 1.39D-09 XBig12= 1.34D-07 4.07D-05. 12 vectors produced by pass 5 Test12= 1.03D-14 1.39D-09 XBig12= 1.62D-11 2.90D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.39D-09 XBig12= 2.92D-15 5.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 353 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.454 -3.399 161.630 -7.014 9.106 78.873 389.191 -11.770 334.399 -17.130 32.958 139.609 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1128.400S 2017-06-20T02:58:02.000+02:00 -100.71026 -100.71025 -18.80033 -9.98022 -9.97899 -9.97790 -9.94886 -9.93621 -9.93555 -9.93329 -9.93325 -9.91934 -9.91879 -9.91310 -9.91048 -9.18931 -9.18924 -7.01514 -7.01508 -7.00143 -7.00124 -7.00088 -7.00081 -0.97822 -0.83299 -0.80004 -0.78697 -0.75499 -0.72543 -0.68514 -0.67964 -0.66174 -0.59404 -0.57413 -0.55310 -0.54505 -0.49769 -0.46694 -0.45519 -0.45137 -0.42781 -0.42034 -0.40412 -0.39720 -0.39119 -0.37096 -0.36393 -0.35543 -0.34722 -0.33929 -0.33003 -0.32162 -0.30510 -0.30217 -0.27716 -0.27615 -0.27272 -0.26010 -0.23262 -0.22065 -0.20482 -0.07688 -0.06078 -0.04147 -0.03036 -0.02265 -0.01935 0.02584 0.07120 0.08501 0.09552 0.11316 0.12481 0.13100 0.14050 0.14623 0.15487 0.16164 0.17701 0.18567 0.20002 0.21091 0.21939 0.22782 0.25046 0.25829 0.27100 0.27486 0.28802 0.29648 0.30949 0.32287 0.33115 0.33754 0.34397 0.34995 0.35530 0.36088 0.36722 0.36875 0.37394 0.38249 0.38495 0.38830 0.39077 0.40642 0.41581 0.42330 0.43258 0.44042 0.45213 0.46184 0.46986 0.49748 0.51279 0.51611 0.53748 0.54531 0.56023 0.58651 0.59431 0.61895 0.62405 0.62850 0.64309 0.65364 0.68363 0.68983 0.69706 0.70909 0.72693 0.73108 0.74503 0.77270 0.81630 0.83379 0.85340 0.87018 0.89290 0.92374 0.93237 0.94453 0.98839 0.99930 1.00512 1.02300 1.03271 1.05516 1.11048 1.13855 1.14373 1.17718 1.20035 1.24140 1.26744 1.33927 1.41084 1.46183 1.71108 5.86914 5.88043 5.89844 5.90173 5.90834 5.93847 8.79451 8.85121 22.22709 22.40780 22.49759 22.53088 22.55094 22.60326 22.63498 22.65670 22.67561 22.68437 22.75904 22.77029 41.51056 217.69759 217.75843 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 23 Cl Cl O C C C C C C C C C C C C H H H H H H H H -0.037181 -0.052749 -0.436791 0.370454 0.474995 -0.518104 -0.407740 -0.364192 -0.339022 0.301880 -0.187243 -0.114494 -0.202694 -0.406538 -0.229511 0.273047 0.282838 0.258158 0.228830 0.261097 0.224605 0.263749 0.356609 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 Cl Cl O C C C C C C C C C C C C -0.037181 -0.052749 -0.080183 0.370454 0.474995 -0.245057 -0.149582 -0.364192 -0.056184 0.301880 0.041587 -0.114494 0.058402 -0.181933 0.034238 0.00000 -8.18166294e-01 2.01408484e-01 3.32153194e-01 2.19453574e+02 -3.39875703e+00 1.61630323e+02 -7.01369627e+00 9.10583678e+00 7.88730721e+01 -5.7590 -0.0021 -0.0018 -0.0015 6.4170 9.0735 37.7849 74.5351 81.9090 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 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|A|A|A 37.6833 74.5343 81.9063 97.4059 176.6517 218.3882 234.6686 238.9105 295.1096 310.2306 316.4940 357.4380 390.3145 413.8024 462.5655 463.9829 512.7599 518.4382 572.9838 613.6749 623.9509 677.7294 695.4563 718.9944 754.3624 784.0022 809.3224 874.9641 880.7732 884.0651 904.5943 944.3109 966.6989 983.8731 1006.8842 1060.5647 1087.3963 1092.6952 1131.6539 1145.9373 1181.8574 1214.5377 1247.7172 1287.6140 1300.3512 1350.0497 1377.8813 1390.3915 1439.4191 1464.4730 1488.3693 1554.4953 1587.8167 1595.3851 1627.2369 3118.9612 3148.4216 3159.3664 3164.3706 3168.0767 3174.9440 3184.0999 3584.2874 7.0835 5.5124 5.8737 10.7575 13.2632 5.6804 4.5590 6.4897 8.7850 6.6095 14.3074 1.1141 4.5500 3.5980 3.4946 3.6309 6.5233 7.0552 5.2131 5.6212 5.7334 6.9742 2.2613 3.4336 8.1021 1.5761 1.3436 1.4509 1.7661 2.2907 1.7593 1.3432 1.3276 6.1389 5.5814 3.1149 1.8293 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