Gaussian 09 GINC-KIMIK2031 CBGUSER 000199088 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 285.40526099999994 0 1 AuxInfo=1/0/N:13,11,12,10,14,9,15,1,2,3,8,6,7,5,4/E:(9,10)/CRV:5.3,7.3,11.1,15.4/rA:27ClClClP4OOOO1CCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s9;s9;s6;s12;s7;s2s3s14;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29615.inp" -scrdir="/scratch/" chk=000199088.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000199088 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 35 35 35 31 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R25 R26 1 2 3 4 4 4 4 5 6 7 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 10 15 15 5 6 7 8 9 12 14 10 11 16 17 18 19 20 21 13 22 23 24 25 26 15 27 1.7853 1.7022 1.6937 1.6416 1.615 1.6761 1.4678 1.4597 1.4757 1.381 1.5311 1.5193 1.1163 1.1047 1.1101 1.0964 1.0984 1.1048 1.5139 1.1075 1.1093 1.0961 1.0989 1.1003 1.3434 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 A41 A42 A43 A44 A45 5 5 5 6 6 7 4 4 4 5 5 5 10 10 11 1 1 1 9 9 17 9 9 9 19 19 20 6 6 6 13 13 22 12 12 12 24 24 25 7 7 15 2 2 3 4 4 4 4 4 4 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 6 7 8 7 8 8 9 12 14 10 11 16 11 16 16 9 17 18 17 18 18 19 20 21 20 21 21 13 22 23 22 23 23 24 25 26 25 26 26 15 27 27 3 14 14 104.0687 97.6259 117.7196 100.0424 117.6958 116.4369 118.3395 116.2663 115.2427 100.9434 110.1388 109.4462 112.2535 111.5311 111.9716 108.5777 108.3954 107.697 112.2827 110.8176 108.9357 111.9747 111.9861 111.6783 107.6184 106.3972 106.8556 102.8346 107.7078 109.5187 112.6679 112.5245 111.1259 111.4847 111.4332 111.0217 108.1665 108.1048 106.4213 115.3085 118.9718 125.6641 114.7379 121.8258 123.4321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 5 7 8 5 6 8 4 4 4 4 4 4 4 4 5 5 5 11 11 11 16 16 16 5 5 5 10 10 10 16 16 16 6 6 6 22 22 22 23 23 23 7 7 27 27 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 9 9 9 12 12 12 14 14 14 10 11 16 13 22 23 15 27 1 17 18 1 17 18 1 17 18 19 20 21 19 20 21 19 20 21 24 25 26 24 25 26 24 25 26 2 3 2 3 -108.8708 148.718 23.4241 -42.48 58.0829 -174.7887 -104.1599 150.0103 22.045 165.2415 -75.9591 47.5517 171.0361 -69.7765 51.1939 159.9089 -22.6506 -69.5376 170.6266 48.5541 173.2035 53.3677 -68.7048 46.6181 -73.2177 164.7097 -167.1336 -46.1427 73.6586 -55.5088 65.4821 -174.7166 70.8389 -168.1702 -48.3689 174.2498 -64.7882 53.6504 58.5775 179.5394 -62.022 -68.0102 52.9518 171.3903 176.9293 -2.2855 -0.3145 -179.5293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 162 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 27 27 27 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= 8515 NPrTT= 40250 LenC2= 7287 LenP2D= 21931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.85D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00286 0.00447 0.00485 0.00595 0.00870 0.00990 0.01961 0.02360 0.02652 0.02842 0.03722 0.04634 0.05295 0.05518 0.05626 0.05648 0.05684 0.05773 0.05787 0.05874 0.05919 0.08022 0.11123 0.12101 0.12807 0.13423 0.15252 0.15650 0.15879 0.15925 0.16009 0.16014 0.16021 0.16073 0.16165 0.16654 0.17678 0.18986 0.20078 0.21175 0.21410 0.21792 0.22809 0.23925 0.24858 0.25192 0.25428 0.26093 0.26955 0.30139 0.30988 0.31514 0.32055 0.32450 0.32830 0.32880 0.33139 0.33192 0.33251 0.33688 0.33879 0.34012 0.34131 0.34220 0.34498 0.35529 0.36307 0.37663 0.38311 0.42653 0.46989 0.49407 0.57100 0.71524 RFO step: Lambda=-1.70736241D-08. 1 2 3 0.00130134 0.00000166 0.00000000 0.00000062 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A39 A40 A41 A42 A43 A44 A45 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 3.56403 3.40714 3.38502 3.26624 3.20932 3.31414 2.99119 2.83964 2.86025 2.65375 2.87939 2.90493 2.09265 2.07924 2.07818 2.08903 2.08616 2.08446 2.87727 2.08559 2.08783 2.08996 2.08369 2.08415 2.55495 2.07216 1.86865 1.70688 2.03935 1.76696 2.01180 2.02815 2.06657 2.10124 2.07785 1.83188 1.90976 1.90881 1.95532 1.92596 1.92935 1.94629 1.84299 1.84924 1.93919 1.94088 1.94114 1.92834 1.93409 1.91225 1.89959 1.88966 1.89910 1.84109 1.87173 1.89707 1.96937 1.95781 1.92173 1.90823 1.93359 1.93509 1.89355 1.89254 1.89991 2.10227 2.05567 2.12455 2.02825 2.10284 2.15191 -1.52510 2.93686 0.76097 -0.91936 0.85861 3.06249 -1.74451 2.63241 0.43939 2.65142 -1.53055 0.58515 2.90463 -1.27528 0.80190 2.86934 -0.31144 -1.24254 2.98968 0.81735 2.96988 0.91891 -1.25341 0.81210 -1.23887 2.87199 -3.13872 -1.03181 1.06396 -1.11463 0.99228 3.08805 1.04125 -3.13503 -1.03926 3.09563 -1.10155 1.00994 1.05759 -3.13959 -1.02809 -1.12512 0.96089 3.07238 3.09012 -0.03031 -0.01072 -3.13114 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00002 -0.00002 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 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 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 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00008 0.00004 0.00001 0.00001 -0.00007 0.00013 -0.00001 -0.00016 -0.00011 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00005 -0.00005 0.00004 0.00000 -0.00006 0.00002 -0.00009 0.00007 0.00014 0.00002 -0.00004 0.00004 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00008 0.00002 -0.00006 0.00001 -0.00004 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00008 -0.00007 -0.00008 0.00003 0.00005 -0.00029 -0.00028 -0.00029 0.00049 0.00045 0.00044 -0.00092 -0.00096 -0.00090 0.00006 0.00003 0.00004 0.00074 0.00071 0.00072 0.00064 0.00069 0.00004 0.00003 0.00001 0.00008 0.00008 0.00006 0.00009 0.00008 0.00006 0.00022 0.00023 0.00020 0.00020 0.00022 0.00019 0.00019 0.00021 0.00017 0.00007 0.00011 0.00007 0.00001 0.00004 0.00000 0.00011 0.00014 0.00010 0.00004 0.00007 -0.00002 0.00001 0.00000 -0.00004 -0.00003 -0.00002 0.00000 -0.00007 -0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00003 0.00009 -0.00003 -0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00024 0.00017 0.00021 -0.00016 -0.00018 -0.00016 -0.00109 -0.00108 -0.00110 0.00004 0.00005 0.00008 0.00013 0.00015 0.00015 0.00078 0.00096 -0.00014 -0.00012 -0.00010 -0.00016 -0.00014 -0.00013 -0.00017 -0.00015 -0.00014 -0.00006 -0.00006 -0.00005 -0.00008 -0.00007 -0.00007 -0.00008 -0.00008 -0.00007 0.00009 0.00007 0.00008 0.00005 0.00004 0.00005 0.00009 0.00008 0.00009 0.00026 0.00009 0.00008 -0.00010 -0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00013 0.00011 0.00001 -0.00017 -0.00011 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00009 0.00006 0.00009 -0.00009 0.00000 -0.00010 0.00005 0.00017 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00010 0.00003 -0.00007 -0.00001 -0.00006 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00007 -0.00007 -0.00004 0.00001 0.00003 -0.00005 -0.00012 -0.00008 0.00033 0.00027 0.00028 -0.00201 -0.00204 -0.00200 0.00010 0.00008 0.00012 0.00087 0.00085 0.00086 0.00142 0.00165 -0.00010 -0.00009 -0.00009 -0.00008 -0.00006 -0.00007 -0.00009 -0.00007 -0.00008 0.00015 0.00017 0.00015 0.00012 0.00014 0.00012 0.00011 0.00013 0.00010 0.00016 0.00018 0.00015 0.00006 0.00008 0.00005 0.00020 0.00022 0.00018 0.00030 0.00016 0.00006 -0.00009 3.56400 3.40718 3.38502 3.26624 3.20934 3.31401 2.99130 2.83965 2.86008 2.65364 2.87938 2.90493 2.09265 2.07924 2.07819 2.08902 2.08616 2.08446 2.87729 2.08561 2.08784 2.08995 2.08369 2.08415 2.55494 2.07217 1.86869 1.70679 2.03941 1.76705 2.01171 2.02815 2.06647 2.10129 2.07802 1.83186 1.90974 1.90884 1.95532 1.92593 1.92938 1.94627 1.84300 1.84925 1.93918 1.94090 1.94114 1.92836 1.93409 1.91225 1.89959 1.88966 1.89908 1.84111 1.87184 1.89710 1.96930 1.95779 1.92168 1.90824 1.93361 1.93509 1.89355 1.89254 1.89987 2.10228 2.05574 2.12448 2.02821 2.10286 2.15194 -1.52515 2.93674 0.76089 -0.91902 0.85888 3.06277 -1.74652 2.63037 0.43740 2.65151 -1.53047 0.58528 2.90550 -1.27443 0.80276 2.87076 -0.30979 -1.24264 2.98959 0.81726 2.96981 0.91885 -1.25348 0.81201 -1.23895 2.87192 -3.13856 -1.03163 1.06411 -1.11450 0.99243 3.08817 1.04135 -3.13490 -1.03916 3.09579 -1.10137 1.01009 1.05765 -3.13951 -1.02805 -1.12492 0.96111 3.07257 3.09042 -0.03015 -0.01066 -3.13122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.005693 0.001301 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.620912e-08 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 R25 R26 1 2 3 4 4 4 4 5 6 7 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 10 15 15 5 6 7 8 9 12 14 10 11 16 17 18 19 20 21 13 22 23 24 25 26 15 27 1.886 1.803 1.7913 1.7284 1.6983 1.7538 1.5829 1.5027 1.5136 1.4043 1.5237 1.5372 1.1074 1.1003 1.0997 1.1055 1.104 1.103 1.5226 1.1036 1.1048 1.106 1.1026 1.1029 1.352 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A38 A39 A40 A41 A42 A43 A44 A45 5 5 5 6 6 7 4 4 4 5 5 5 10 10 11 1 1 1 9 9 17 9 9 9 19 19 20 6 6 6 13 13 22 12 12 12 24 24 25 7 7 15 2 2 3 4 4 4 4 4 4 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 6 7 8 7 8 8 9 12 14 10 11 16 11 16 16 9 17 18 17 18 18 19 20 21 20 21 21 13 22 23 22 23 23 24 25 26 25 26 26 15 27 27 3 14 14 107.0659 97.7969 116.8461 101.2394 115.2675 116.2044 118.4057 120.3923 119.0519 104.9588 109.4209 109.3665 112.0315 110.3494 110.5438 111.5143 105.5957 105.9534 111.1076 111.2041 111.2192 110.4857 110.8152 109.5637 108.8384 108.2698 108.8105 105.4868 107.2424 108.6939 112.8364 112.174 110.1072 109.3336 110.7866 110.8726 108.4922 108.4344 108.8569 120.4514 117.7812 121.7279 116.2104 120.484 123.2952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 8 5 7 8 5 6 8 4 4 4 4 4 4 4 4 5 5 5 11 11 11 16 16 16 5 5 5 10 10 10 16 16 16 6 6 6 22 22 22 23 23 23 7 7 27 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 9 9 9 12 12 12 14 14 14 10 11 16 13 22 23 15 27 1 17 18 1 17 18 1 17 18 19 20 21 19 20 21 19 20 21 24 25 26 24 25 26 24 25 26 2 3 2 -87.3818 168.2694 43.6002 -52.6752 49.1946 175.4678 -99.9529 150.8262 25.1755 151.9149 -87.6942 33.5267 166.4232 -73.0683 45.9453 164.4012 -17.8439 -71.1922 171.2958 46.8309 170.1617 52.6497 -71.8152 46.5299 -70.9821 164.553 -179.8353 -59.1182 60.9604 -63.8635 56.8536 176.9322 59.6591 -179.6238 -59.5452 177.3664 -63.1142 57.8654 60.5957 -179.885 -58.9053 -64.4645 55.0549 176.0346 177.0506 -1.7365 -0.6139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 285.40526099999994 AuxInfo=1/0/N:13,11,12,10,14,9,15,1,2,3,8,6,7,5,4/E:(9,10)/CRV:5.3,7.3,11.1,15.4/rA:27ClClClP4OOOO1CCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s9;s9;s6;s12;s7;s2s3s14;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.543019 0.000000 6.960062 2.859960 0.000000 4.297101 5.233076 4.485527 0.000000 2.978529 5.734831 4.648052 1.641590 0.000000 4.259955 6.375696 5.148105 1.614968 2.567457 0.000000 5.238664 3.908146 2.872132 1.676134 2.496902 2.522220 0.000000 5.208375 5.397435 5.399513 1.467763 2.662827 2.639291 2.674761 0.000000 2.696826 6.665937 5.924678 2.664671 1.459694 3.583772 3.820547 3.062513 0.000000 1.785256 7.498400 6.366803 3.866083 2.307238 4.497458 4.743515 4.537775 1.531051 0.000000 4.089370 6.173915 6.055892 3.278872 2.442545 4.602738 4.196244 3.167595 1.519287 2.532621 0.000000 3.875681 6.781883 4.940396 2.625848 2.879557 1.475682 2.953118 3.945776 4.043264 4.484364 5.259947 0.000000 4.515320 8.137347 6.268579 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6.688860 6.045147 5.307252 6.759207 1.352020 0.000000 2.900401 7.831115 7.111790 2.828816 2.141945 3.248894 4.401454 3.172930 1.107381 2.172897 2.187255 4.049661 4.723072 5.288842 6.454063 0.000000 2.425578 8.993983 8.019048 4.880000 3.381306 5.371960 5.996644 5.472610 2.177109 1.100286 2.746323 5.620202 6.285002 6.790674 7.670792 2.598115 0.000000 2.430340 7.662274 6.440891 4.260387 2.540705 4.927179 4.892191 5.198757 2.177894 1.099727 2.900060 4.931598 5.912272 5.636051 6.301436 3.082447 1.815469 0.000000 4.504056 8.113609 8.046552 4.453788 3.448249 5.497989 5.727546 4.281941 2.185075 2.829681 1.105466 6.342443 7.203266 6.112729 7.143552 2.532076 2.590433 3.350617 0.000000 4.593257 6.652454 6.593699 3.951131 2.733648 5.303795 4.733359 4.072849 2.188114 2.778732 1.103951 5.984473 7.139872 4.919537 5.746149 3.107055 3.035995 2.709136 1.796909 0.000000 4.993136 6.598181 6.842916 3.188394 2.729213 4.545496 4.385555 2.706871 2.171484 3.485454 1.103049 5.615014 6.652600 4.584859 5.703141 2.516125 3.777588 3.861869 1.789778 1.794631 0.000000 4.790258 6.470159 4.421533 3.105991 3.767077 2.121145 2.791950 4.482696 4.955451 5.428243 6.174002 1.103647 2.200144 4.098828 4.713585 4.929209 6.460079 5.540493 7.065369 6.482096 6.159349 0.000000 2.988540 7.143252 5.135041 2.923203 2.763150 2.140919 3.241556 4.426361 3.661652 3.807072 5.074241 1.104834 2.192881 4.621743 5.361907 3.690482 4.807977 3.987328 5.845502 5.403482 5.340218 1.810266 0.000000 4.584555 8.999860 6.787101 4.900745 5.203679 3.393401 5.183339 6.162452 5.884917 5.964962 7.353628 2.157868 1.105957 6.556526 7.227643 5.561388 6.797572 6.306945 7.994153 7.838503 7.535518 2.539708 2.555716 0.000000 3.756282 9.138185 7.363918 4.215449 4.495557 2.683971 5.095116 5.230655 4.804702 5.032130 6.250770 2.173870 1.102642 6.469958 7.411228 4.223860 5.719105 5.648734 6.740810 6.926015 6.411126 3.111329 2.516796 1.792356 0.000000 5.293476 8.631865 6.911206 4.324592 5.161252 2.640343 4.823017 5.246763 5.828331 6.333465 7.147621 2.175136 1.102884 6.108789 6.968175 5.307382 7.145317 6.828820 7.793126 7.779504 7.079255 2.550987 3.106928 1.791900 1.793952 0.000000 6.935461 2.910395 3.792633 2.848945 3.774046 4.235013 2.147077 2.725650 4.873958 6.067913 4.805922 5.093107 6.450007 1.096542 2.142350 5.256474 6.924431 5.980096 5.837436 4.776128 4.157259 4.836679 5.278146 7.201651 6.887623 6.547791 0.000000 0.4941606 0.1818051 0.1676038 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= 192 192 192 192 192 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8515 NPrTT= 40250 LenC2= 7170 LenP2D= 21321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.72D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 187 190 190 191 191 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -2294.64676065008 -2294.59865836026 0.048102289823 -2294.97178418297 -0.373125822709 -2295.02996339667 -0.058179213700 -2295.12575720093 -0.095793804257 -2295.13170431686 -0.005947115929 -2295.13379112884 -0.002086811983 -2295.13400796893 -0.000216840092 -2295.13401765773 -0.000009688795 -2295.13445302956 -0.000435371830 -2295.13445243348 0.000000596080 -2295.13445335723 -0.000000923753 -2295.13445356399 -0.000000206763 -2295.13445361778 -0.000000053784 -2295.13445362046 -0.000000002682 -2295.13445362063 -0.000000000167 -2295.13445362071 -0.000000000085 -2295.13445362 17 2.289240620501e+03 -8.663421119228e+03 2.464680634905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.83139150e-01 6.77603946e-01 -4.73829472e-01 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 17 17 17 15 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.017992896 -0.029402752 -0.018896050 -0.036627873 0.032987863 0.024604746 -0.001858658 -0.017364130 -0.051918313 -0.008655330 -0.023700067 -0.073375620 0.007758712 0.016625155 -0.019719856 0.010819488 -0.033443288 0.002960531 -0.012858576 -0.008136964 -0.005805341 0.007323906 0.033835003 0.124825872 0.012388318 0.012197751 -0.008150190 -0.006105945 0.029073473 0.010323611 -0.003992396 0.007322253 0.013263678 0.002190555 -0.014781006 -0.011578506 0.002666948 -0.008083666 -0.001686664 -0.013133867 0.005062071 -0.003752129 0.020252408 -0.003576893 0.026353426 -0.000807311 0.005218616 -0.003367384 -0.001021668 -0.002376698 0.001790427 0.001930557 -0.001895026 0.006536169 0.006251860 0.002423630 -0.000651850 -0.001766706 0.000442218 -0.005402870 0.000531530 -0.002834352 -0.001418131 0.002547259 0.000526502 -0.001459300 -0.003528557 -0.002230072 0.001017684 -0.000256810 -0.001438917 -0.006040374 0.003300994 0.002570045 -0.000056681 -0.003726571 -0.000263928 0.000357906 -0.001615162 0.001243181 0.001245209 0.124825872 0.021161571 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2295.18206541725 -2295.18210008932 -0.000034672069 -2295.18217631633 -0.000076227008 -2295.18217457115 0.000001745187 -2295.18217690762 -0.000002336476 -2295.18217684927 0.000000058350 -2295.18217694373 -0.000000094456 -2295.18217695059 -0.000000006862 -2295.18217695097 -0.000000000380 -2295.18217695101 -0.000000000037 -2295.18217695102 -0.000000000010 -2295.18217695 11 2.287580246425e+03 -8.518170219920e+03 2.393275485442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 -100.729655 -100.727465 -100.703934 -76.543284 -18.833095 -18.817190 -18.815663 -18.775493 -10.014176 -9.999989 -9.993071 -9.977122 -9.968534 -9.913855 -9.900621 -9.208342 -9.206127 -9.182578 -7.034851 -7.032591 -7.020008 -7.019694 -7.017759 -7.017533 -7.008382 -6.994798 -6.994407 -6.512089 -4.728826 -4.728088 -4.727814 -1.016332 -0.972446 -0.953066 -0.908344 -0.839381 -0.791335 -0.772766 -0.728883 -0.707910 -0.692577 -0.637124 -0.604604 -0.576216 -0.552617 -0.522781 -0.508600 -0.491159 -0.452709 -0.438734 -0.432323 -0.430222 -0.418540 -0.406874 -0.400655 -0.388622 -0.381526 -0.370710 -0.367089 -0.354707 -0.350350 -0.339925 -0.338038 -0.332434 -0.324266 -0.311476 -0.302980 -0.290820 -0.285552 -0.280872 -0.277611 -0.272915 -0.269350 -0.266639 -0.259642 -0.217294 -0.088877 -0.056339 -0.046827 -0.044335 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10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22404 0.97402 1.01212 1.08323 0.92670 1.80177 1.78725 1.79834 0.22771 0.22882 0.22809 0.90727 0.72287 0.86238 0.95622 0.66574 0.90348 0.74385 1.22399 0.97476 1.01054 1.09640 0.91844 1.79108 1.79642 1.79945 0.22811 0.22802 0.22737 0.77628 0.84070 0.88347 0.72498 0.83454 0.87049 0.74386 1.22399 0.97479 1.01039 1.09802 0.91501 1.80295 1.80079 1.78320 0.22700 0.22759 0.22877 0.92939 0.89725 0.67544 0.93603 0.91271 0.56981 0.74229 1.22726 0.95476 1.02570 1.05848 0.21310 1.82789 1.82864 1.83119 0.16591 0.16555 0.16439 0.53413 0.54527 0.58200 0.32669 0.27971 0.12623 1.13248 0.85930 0.94154 0.96699 1.04510 1.18262 1.15883 0.31880 0.44268 0.46314 1.13248 0.85929 0.94292 0.96712 1.27418 1.04028 1.07353 0.50855 0.35002 0.34967 1.13238 0.85937 0.94089 0.94014 0.99953 1.19846 1.21890 0.30225 0.44119 0.46116 1.13275 0.85900 0.96901 1.01619 1.17669 1.18912 0.94062 0.49327 0.48791 0.33343 1.17453 0.81411 0.75220 0.52059 0.70558 0.91435 0.90064 0.01432 0.10806 0.03738 1.17445 0.81406 0.73455 0.78499 0.95486 0.76222 0.87532 0.23226 0.11343 0.13532 1.17422 0.81435 0.72648 0.69468 0.93325 0.87174 0.91682 0.21082 0.12852 0.19699 1.17448 0.81418 0.75358 0.62029 0.97332 0.90866 0.67734 0.15505 0.09007 0.05773 1.17422 0.81437 0.72741 0.67914 0.91443 0.87737 0.92914 0.19203 0.14014 0.20777 1.17441 0.81438 0.76816 0.33341 0.81006 0.81273 0.93238 -0.05829 0.14162 0.12203 1.17446 0.81419 0.73892 0.73220 0.86540 0.87264 0.78683 0.12192 0.20841 0.05562 0.51236 0.23666 0.50772 0.23061 0.50578 0.20968 0.50670 0.27705 0.50698 0.26544 0.50424 0.22382 0.51351 0.24337 0.51095 0.24449 0.50556 0.27997 0.50799 0.25563 0.50774 0.25583 0.50115 0.21271 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 24 25 26 27 Cl Cl Cl P O O O O C C C C C C C H H H H H H H H H H H H -0.053893 0.031110 0.043002 1.400775 -0.511470 -0.498024 -0.494283 -0.597978 0.058237 -0.581446 -0.667872 -0.224709 -0.656015 0.149102 -0.370585 0.250975 0.261671 0.284536 0.216253 0.227578 0.271940 0.243124 0.244556 0.214466 0.236379 0.236427 0.286144 0.00000 1.18907419e+00 4.91429633e-01 -4.87401374e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0223 1.2491 -1.2389 3.4971 -118.1412 -106.0938 -126.2841 8.2887 0.0253 5.8812 -1.3015 10.7459 -9.4444 8.2887 0.0253 5.8812 83.3540 -27.7916 -14.5169 40.1429 19.5658 30.4913 -1.4194 -2.3301 -10.7396 -0.3969 -5580.8343 -1720.4865 -1240.5487 428.6085 271.9309 333.1950 -129.1410 224.5501 -146.0371 -1151.7753 -1124.1119 -474.1059 -39.5117 44.6444 110.8225 0 -2295.182177 7.667E-9 1.383E-5 -0.9676324,7.989295,-7.0216626,6.1624572,0.0187813,4.3725247 C01 [X(C7H12Cl3O4P1)] 1.1890742 0.4914296 -0.4874014 @ 0.000003980 -0.000015781 -0.000000570 0.000017267 0.000009035 -0.000012494 0.000005907 0.000015635 0.000009414 -0.000036421 -0.000025869 -0.000031840 -0.000005451 -0.000012504 -0.000002849 0.000021282 -0.000001036 -0.000014178 0.000025103 0.000064527 0.000000710 -0.000003303 0.000014223 0.000017654 0.000002572 -0.000000432 0.000004994 0.000005123 0.000000099 0.000008242 0.000005783 -0.000006347 -0.000008487 -0.000025096 0.000008149 0.000023887 -0.000016878 -0.000009536 -0.000002385 0.000011815 -0.000036436 -0.000002153 -0.000020139 0.000010950 -0.000007678 0.000003913 -0.000002952 0.000003657 0.000004733 -0.000009183 0.000003111 0.000006797 -0.000006420 0.000000884 0.000007141 -0.000007573 0.000004655 0.000008435 0.000000035 0.000003993 0.000003583 -0.000003107 0.000002354 -0.000005256 0.000003983 -0.000005028 0.000001276 -0.000001258 0.000000394 -0.000005884 0.000000825 0.000002382 -0.000006151 -0.000004391 0.000006148 -0.000010794 -0.000002440 0.000000720 0.000000664 0.000017805 -0.000005540 285.40526099999994 AuxInfo=1/0/N:13,11,12,10,14,9,15,1,2,3,8,6,7,5,4/E:(9,10)/CRV:5.3,7.3,11.1,15.4/rA:27ClClClP4OOOO1CCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s9;s9;s6;s12;s7;s2s3s14;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000199088 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H12Cl3O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.40526099999994 0 1 AuxInfo=1/0/N:13,11,12,10,14,9,15,1,2,3,8,6,7,5,4/E:(9,10)/CRV:5.3,7.3,11.1,15.4/rA:27ClClClP4OOOO1CCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s9;s9;s6;s12;s7;s2s3s14;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20997.inp" -scrdir="/scratch/" chk=000199088-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 000199088 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 35 35 35 31 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000233 0.000055 0.129922 0.032807 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.475453e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1542.1323269121 206 456 206 76 76 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 27 27 27 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 0 0 0 0 285.40526099999994 AuxInfo=1/0/N:13,11,12,10,14,9,15,1,2,3,8,6,7,5,4/E:(9,10)/CRV:5.3,7.3,11.1,15.4/rA:27ClClClP4OOOO1CCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s9;s9;s6;s12;s7;s2s3s14;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.963083 0.000000 7.292526 3.051597 0.000000 4.424534 5.451986 4.775211 0.000000 3.212572 5.981176 5.024301 1.728420 0.000000 4.199358 6.659050 5.443405 1.698300 2.755821 0.000000 5.357904 4.062928 3.060784 1.753767 2.624040 2.668513 0.000000 5.527114 5.629995 5.765613 1.582871 2.822043 2.772107 2.834217 0.000000 2.826032 7.215484 6.489125 2.777865 1.502671 3.583316 4.056122 3.318344 0.000000 1.886001 8.096070 6.968974 3.976932 2.400357 4.478528 4.974815 4.787226 1.523706 0.000000 4.222722 7.066022 6.950733 3.504126 2.481371 4.713983 4.659023 3.471313 1.537221 2.538105 0.000000 3.888714 7.067387 5.195537 2.788561 3.263010 1.513579 3.098567 4.163794 4.213954 4.649610 5.550782 0.000000 4.291556 8.499390 6.590641 4.025235 4.513144 2.416588 4.554130 5.169472 5.149392 5.458296 6.566634 1.522587 0.000000 6.518315 2.748078 2.774089 2.727577 3.506573 3.937935 1.404305 3.192862 4.829055 5.833856 5.024871 4.494339 5.927509 0.000000 7.340900 1.802978 1.791274 3.975091 4.499849 5.040300 2.392599 4.542382 5.875413 6.688860 6.045147 5.307252 6.759207 1.352020 0.000000 2.900400 7.831115 7.111789 2.828816 2.141945 3.248893 4.401453 3.172930 1.107380 2.172897 2.187255 4.049660 4.723071 5.288842 6.454063 0.000000 2.425577 8.993983 8.019048 4.879999 3.381306 5.371959 5.996643 5.472610 2.177109 1.100286 2.746323 5.620201 6.285001 6.790674 7.670792 2.598115 0.000000 2.430340 7.662274 6.440891 4.260386 2.540705 4.927178 4.892190 5.198757 2.177894 1.099727 2.900061 4.931598 5.912272 5.636051 6.301436 3.082447 1.815469 0.000000 4.504056 8.113609 8.046553 4.453788 3.448250 5.497989 5.727546 4.281942 2.185075 2.829682 1.105466 6.342443 7.203265 6.112730 7.143553 2.532076 2.590433 3.350617 0.000000 4.593257 6.652454 6.593699 3.951131 2.733648 5.303795 4.733359 4.072850 2.188114 2.778733 1.103951 5.984473 7.139872 4.919537 5.746149 3.107056 3.035995 2.709136 1.796910 0.000000 4.993135 6.598181 6.842916 3.188394 2.729213 4.545495 4.385555 2.706871 2.171483 3.485454 1.103049 5.615014 6.652599 4.584859 5.703142 2.516125 3.777588 3.861869 1.789778 1.794631 0.000000 4.790258 6.470160 4.421534 3.105991 3.767077 2.121145 2.791950 4.482696 4.955450 5.428242 6.174002 1.103647 2.200144 4.098828 4.713585 4.929208 6.460078 5.540492 7.065369 6.482096 6.159349 0.000000 2.988540 7.143253 5.135042 2.923203 2.763149 2.140919 3.241555 4.426361 3.661651 3.807071 5.074241 1.104835 2.192882 4.621743 5.361907 3.690482 4.807977 3.987327 5.845502 5.403481 5.340218 1.810266 0.000000 4.584556 8.999860 6.787101 4.900745 5.203679 3.393402 5.183339 6.162452 5.884917 5.964962 7.353628 2.157869 1.105958 6.556526 7.227643 5.561388 6.797573 6.306945 7.994154 7.838504 7.535518 2.539707 2.555717 0.000000 3.756282 9.138185 7.363919 4.215449 4.495556 2.683971 5.095116 5.230655 4.804701 5.032130 6.250770 2.173870 1.102642 6.469958 7.411229 4.223860 5.719105 5.648734 6.740811 6.926015 6.411126 3.111329 2.516797 1.792356 0.000000 5.293476 8.631866 6.911207 4.324592 5.161252 2.640343 4.823017 5.246763 5.828331 6.333465 7.147621 2.175136 1.102884 6.108789 6.968175 5.307382 7.145318 6.828820 7.793126 7.779504 7.079255 2.550987 3.106929 1.791900 1.793952 0.000000 6.935461 2.910396 3.792633 2.848945 3.774046 4.235012 2.147077 2.725649 4.873957 6.067913 4.805921 5.093106 6.450006 1.096542 2.142350 5.256473 6.924430 5.980096 5.837436 4.776128 4.157259 4.836679 5.278146 7.201651 6.887623 6.547791 0.000000 C7H12Cl3O4P 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 0 0 0 0 285.40526099999994 AuxInfo=1/0/N:13,11,12,10,14,9,15,1,2,3,8,6,7,5,4/E:(9,10)/CRV:5.3,7.3,11.1,15.4/rA:27ClClClP4OOOO1CCCCCC3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s9;s9;s6;s12;s7;s2s3s14;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4941606 0.1818051 0.1676038 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= 8515 NPrTT= 40250 LenC2= 7170 LenP2D= 21321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.72D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -2294.68616746219 -2293.85971256348 0.826454898714 -2294.62436863632 -0.764656072835 -2294.31252867208 0.311839964235 -2295.11969966850 -0.807170996418 -2295.09627913229 0.023420536213 -2295.16998435132 -0.073705219030 -2295.18139940548 -0.011415054163 -2295.18189403566 -0.000494630177 -2295.18203351647 -0.000139480819 -2295.18204382490 -0.000010308422 -2295.18204570661 -0.000001881711 -2295.18220789871 -0.000162192100 -2295.18220828863 -0.000000389920 -2295.18220808143 0.000000207201 -2295.18220848730 -0.000000405873 -2295.18220855525 -0.000000067953 -2295.18220855711 -0.000000001853 -2295.18220855735 -0.000000000246 -2295.18220855735 0.000000000005 -2295.18220855737 -0.000000000024 -2295.18220856 21 2.287580246702e+03 -8.518170266731e+03 2.393275484559e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 939524096 MDV= 712072196 LenX= 712072196 LenY= 712029319 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= 21321 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746178. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.18D-14 1.19D-09 XBig12= 2.11D+02 5.93D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.18D-14 1.19D-09 XBig12= 4.90D+01 1.59D+00. 81 vectors produced by pass 2 Test12= 1.18D-14 1.19D-09 XBig12= 2.90D-01 1.04D-01. 81 vectors produced by pass 3 Test12= 1.18D-14 1.19D-09 XBig12= 5.57D-04 3.42D-03. 59 vectors produced by pass 4 Test12= 1.18D-14 1.19D-09 XBig12= 1.89D-07 4.11D-05. 9 vectors produced by pass 5 Test12= 1.18D-14 1.19D-09 XBig12= 1.56D-11 4.53D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.19D-09 XBig12= 3.04D-15 6.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 395 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.753 -15.612 145.944 -3.607 -16.583 116.356 255.526 -33.630 239.466 -13.011 -49.143 224.299 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1406.800S Thu Nov 2 21:47:05 2017 -100.72966 -100.72747 -100.70385 -76.54331 -18.83313 -18.81721 -18.81567 -18.77552 -10.01417 -9.99999 -9.99308 -9.97711 -9.96854 -9.91386 -9.90063 -9.20834 -9.20613 -9.18250 -7.03485 -7.03259 -7.02001 -7.01969 -7.01776 -7.01754 -7.00831 -6.99472 -6.99433 -6.51211 -4.72885 -4.72811 -4.72784 -1.01635 -0.97246 -0.95308 -0.90836 -0.83938 -0.79131 -0.77277 -0.72887 -0.70792 -0.69258 -0.63711 -0.60461 -0.57622 -0.55262 -0.52279 -0.50861 -0.49117 -0.45272 -0.43874 -0.43232 -0.43023 -0.41854 -0.40687 -0.40066 -0.38864 -0.38153 -0.37072 -0.36709 -0.35471 -0.35034 -0.33993 -0.33805 -0.33245 -0.32428 -0.31149 -0.30298 -0.29082 -0.28557 -0.28088 -0.27761 -0.27291 -0.26933 -0.26660 -0.25965 -0.21730 -0.08890 -0.05634 -0.04682 -0.04434 -0.02536 0.00131 0.01119 0.03736 0.06293 0.07416 0.08519 0.09262 0.09920 0.10969 0.11311 0.11992 0.14333 0.15375 0.15879 0.16025 0.16378 0.17055 0.18189 0.18521 0.18727 0.19113 0.23471 0.23910 0.24888 0.26740 0.26754 0.27460 0.27974 0.28265 0.28386 0.30872 0.31107 0.31937 0.32526 0.33343 0.35351 0.35987 0.36602 0.38320 0.40772 0.42065 0.42822 0.44349 0.45371 0.47938 0.51593 0.54245 0.57485 0.58823 0.59664 0.62609 0.63967 0.64926 0.65543 0.68354 0.68926 0.69132 0.70499 0.71861 0.72309 0.73389 0.75374 0.76809 0.78641 0.81454 0.81729 0.83573 0.84979 0.87037 0.89830 0.91669 0.92432 0.96594 0.96841 0.99373 1.01280 1.02748 1.03486 1.05824 1.06933 1.07445 1.08582 1.10678 1.11978 1.13552 1.15408 1.17060 1.19420 1.25149 1.29677 1.50045 1.55830 1.58424 1.77120 4.61436 4.67699 4.73176 5.84343 5.86025 5.86166 5.86467 5.88803 5.89356 5.89513 5.91093 5.93287 6.22629 8.65295 8.66786 8.81314 22.26653 22.42032 22.48186 22.56705 22.59961 22.61096 22.61391 41.42688 41.43771 41.46890 41.54242 166.58580 217.53234 217.54336 217.71533 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 24 25 26 27 Cl Cl Cl P O O O O C C C C C C C H H H H H H H H H H H H -0.053981 0.031133 0.042959 1.400208 -0.511324 -0.497992 -0.494147 -0.597761 0.058400 -0.581557 -0.667899 -0.224569 -0.656044 0.149028 -0.370639 0.250965 0.261674 0.284530 0.216272 0.227605 0.271986 0.243124 0.244508 0.214476 0.236373 0.236430 0.286242 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 Cl P O O O O C C C C C C C -0.053981 0.031133 0.042959 1.400208 -0.511324 -0.497992 -0.494147 -0.597761 0.309366 -0.035354 0.047964 0.263063 0.031235 0.435270 -0.370639 0.00000 -1.12847859e+00 -5.18585818e-01 -5.90485329e-01 1.72753320e+02 -1.56122245e+01 1.45944079e+02 -3.60736313e+00 -1.65828960e+01 1.16355749e+02 -9.3093 -0.0015 -0.0013 -0.0007 4.6907 7.9300 10.4938 13.8271 19.5499 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 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|A|A|A|A|A|A|A|A|A|A|A|A 9.3632 13.0063 19.4939 22.6408 39.0530 70.6847 80.5353 102.4969 117.2398 128.4442 151.2558 168.6404 199.8836 213.0279 224.2510 239.5495 252.7212 281.5579 295.8129 310.2366 328.8295 344.5614 392.9672 420.7135 438.7432 445.8217 473.4036 591.7827 633.0427 680.7629 689.0533 707.0865 810.4397 829.2873 844.5997 869.0087 880.7583 885.5954 931.2435 1004.1977 1017.9790 1062.5402 1081.4820 1089.7120 1107.8193 1134.3408 1135.3292 1189.3758 1257.5741 1261.2466 1287.6657 1311.0224 1352.2959 1359.9563 1391.2837 1396.5479 1426.5335 1457.1402 1464.1537 1475.5164 1480.5127 1484.1455 1663.6121 2991.5445 2997.1867 3014.5762 3016.3666 3062.5459 3084.9096 3091.3467 3093.7052 3105.7202 3117.7118 3145.3286 3149.7676 2.9592 10.3519 5.5943 10.7643 6.3417 7.4860 2.6973 4.9016 5.3196 4.7525 17.1259 3.8707 3.1356 3.6916 1.5121 1.3890 3.8749 4.5345 11.3316 5.0860 4.4450 5.6454 5.6564 4.9164 4.4552 6.2571 6.2079 6.6790 6.1446 6.6268 5.8813 6.4430 1.0967 1.3398 5.3426 5.6872 10.1267 1.4870 1.9917 2.2642 1.8610 13.0729 5.7653 2.3325 2.3419 1.4265 1.6042 1.4095 1.1486 1.2050 1.1522 1.3640 1.2457 1.2353 1.2022 1.2440 1.1047 1.0395 1.0561 1.0613 1.0460 1.0742 8.4759 1.0356 1.0360 1.0868 1.0576 1.0567 1.1078 1.0993 1.0975 1.1013 1.1041 1.0934 1.1105 0.0002 0.0010 0.0013 0.0033 0.0057 0.0220 0.0103 0.0303 0.0431 0.0462 0.2308 0.0649 0.0738 0.0987 0.0448 0.0470 0.1458 0.2118 0.5842 0.2884 0.2832 0.3949 0.5146 0.5127 0.5053 0.7327 0.8197 1.3781 1.4508 1.8094 1.6452 1.8979 0.4244 0.5429 2.2455 2.5305 4.6284 0.6871 1.0177 1.3453 1.1363 8.6959 3.9729 1.6319 1.6934 1.0814 1.2183 1.1748 1.0703 1.1293 1.1256 1.3812 1.3422 1.3461 1.3711 1.4295 1.3245 1.3004 1.3340 1.3614 1.3508 1.3941 13.8210 5.4606 5.4832 5.8189 5.6695 5.8394 6.2114 6.1894 6.1890 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