Gaussian 09 GINC-KIMIK2065 CBGUSER 000188703 EM64L-G09RevD.01 25-Oct-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 262.02916099999993 0 1 AuxInfo=1/0/N:14,8,13,11,12,9,10,7,1,2,6,5,4,3/E:(4,5)(6,7)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.4,14.1/rA:23ClClS1P4OOC3CC3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s4;s5;s4;s1s7;s2s7;s9;s10;s11s12;s6;s8;s8;s8;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10305.inp" -scrdir="/scratch/" chk=000188703.chk nprocshared=4 mem=3GB #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 000188703 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 32 31 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 3 3 0 1 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 6 7 7 8 8 8 9 10 11 11 12 12 13 14 14 14 9 10 4 5 6 8 7 14 9 10 15 16 17 11 12 13 18 13 19 20 21 22 23 1.7106 1.7123 1.9051 1.6982 1.6542 1.8447 1.3752 1.449 1.4091 1.4075 1.1046 1.1003 1.1021 1.3972 1.398 1.3984 1.0917 1.3977 1.0913 1.0904 1.1007 1.0966 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 4 4 5 5 9 4 4 4 15 15 16 1 1 7 2 2 7 9 9 13 10 10 13 11 11 12 6 6 6 21 21 22 4 4 4 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 5 6 8 6 8 8 7 14 9 10 10 15 16 17 16 17 17 7 11 11 7 12 12 13 18 18 13 19 19 12 20 20 21 22 23 22 23 23 116.1326 116.2061 120.7652 100.4847 97.2072 102.5511 118.2128 116.9089 119.1172 121.382 119.0189 110.6995 111.9339 111.134 107.5813 107.1267 108.1661 120.1901 119.3284 120.4414 120.4987 119.0695 120.3997 119.6874 119.8582 120.4537 119.7527 119.8595 120.3858 120.513 119.7159 119.7654 101.691 113.3015 109.709 110.0038 110.5415 111.2186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 8 3 5 8 3 3 3 5 5 5 6 6 6 4 4 4 4 4 5 5 10 10 5 5 9 9 1 1 7 7 2 2 7 7 9 9 18 18 10 10 19 19 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 7 7 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 7 7 14 14 14 15 16 17 15 16 17 15 16 17 9 10 21 22 23 1 11 1 11 2 12 2 12 13 18 13 18 13 19 13 19 12 20 12 20 11 20 11 20 -35.859 90.3709 -165.3786 15.032 -111.1486 148.9524 -110.212 9.8052 130.8692 16.0833 136.1005 -102.8355 118.5614 -121.4214 -0.3574 100.5678 -87.4762 166.0774 48.0771 -76.8742 -0.7734 176.9085 -172.9214 4.7605 1.3749 -176.5469 173.3385 -4.5832 175.9691 -3.7274 -1.7326 178.5708 -176.5666 2.9134 1.3846 -179.1354 -1.5451 179.3303 178.1496 -0.975 1.7201 -179.1558 -177.7571 1.367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 138 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= 7021 NPrTT= 33213 LenC2= 6242 LenP2D= 19170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.65D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00379 0.01229 0.01915 0.02041 0.02060 0.02108 0.02110 0.02117 0.02120 0.02141 0.02373 0.03176 0.03584 0.06039 0.06158 0.07077 0.10158 0.10561 0.11143 0.12329 0.14881 0.15815 0.15971 0.16001 0.16003 0.16034 0.16067 0.16195 0.16868 0.17056 0.18909 0.20977 0.22239 0.23403 0.23653 0.24273 0.25018 0.25658 0.26726 0.29393 0.33078 0.33440 0.33605 0.33662 0.33840 0.33939 0.34102 0.34453 0.34630 0.34708 0.34795 0.36734 0.38689 0.39304 0.42419 0.43098 0.43950 0.45768 0.46044 0.46180 0.48256 0.53431 RFO step: Lambda=-1.92075604D-07. 1 2 0.00096780 0.00000098 0.00000050 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.43300 3.42904 3.89688 3.43689 3.27469 3.48588 2.62446 2.79680 2.68661 2.68370 2.07666 2.07877 2.08033 2.65691 2.65848 2.66941 2.06595 2.66895 2.06617 2.06739 2.07903 2.08383 2.08969 2.00986 2.03371 2.13229 1.79319 1.71747 1.71755 2.15584 2.09180 2.12497 2.11799 2.03678 1.89436 1.90330 1.88288 1.93392 1.92406 1.92422 2.07668 2.07090 2.13536 2.07782 2.07138 2.13384 2.07875 2.09228 2.11215 2.08033 2.09112 2.11173 2.10124 2.09100 2.09093 1.82558 1.92085 1.93083 1.93128 1.92960 1.92374 -0.03576 2.19364 -2.33273 0.56130 -1.65293 2.87349 -1.06065 1.04783 3.13780 1.15437 -3.02033 -0.93036 2.97498 -1.19972 0.89025 1.43194 -1.80158 -2.84573 1.36245 -0.76768 -0.05281 3.06492 -3.10654 0.01120 0.06059 -3.06224 3.11469 -0.00814 3.11324 -0.02421 -0.00457 3.14116 -3.12434 0.01590 -0.00145 3.13879 -0.00561 3.14151 3.13180 -0.00427 0.00853 -3.13859 -3.13169 0.00437 -0.00007 -0.00002 0.00005 0.00017 -0.00009 0.00003 0.00001 0.00000 -0.00012 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00006 -0.00002 -0.00004 -0.00002 -0.00011 0.00001 -0.00002 -0.00003 0.00005 0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00002 0.00004 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00005 -0.00001 -0.00001 -0.00009 -0.00008 0.00010 0.00005 0.00004 -0.00005 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00011 -0.00007 0.00017 0.00028 -0.00019 -0.00006 0.00002 0.00006 -0.00006 -0.00002 0.00008 -0.00003 0.00005 0.00004 0.00005 -0.00008 -0.00003 0.00006 0.00003 -0.00008 -0.00001 0.00004 -0.00004 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00008 -0.00001 -0.00003 0.00002 0.00009 0.00001 -0.00093 -0.00088 -0.00093 -0.00070 -0.00073 -0.00057 0.00130 0.00137 0.00138 0.00109 0.00115 0.00117 0.00133 0.00139 0.00141 0.00078 0.00080 -0.00026 -0.00023 -0.00022 -0.00008 0.00000 -0.00009 -0.00001 -0.00006 -0.00006 -0.00004 -0.00005 0.00014 0.00008 0.00006 0.00000 0.00005 0.00005 0.00006 0.00005 -0.00005 -0.00007 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00017 -0.00003 0.00017 0.00049 -0.00013 0.00020 0.00003 0.00007 -0.00024 -0.00003 0.00003 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00013 0.00006 0.00040 0.00007 -0.00046 -0.00002 -0.00043 0.00015 -0.00023 0.00008 0.00014 0.00024 -0.00007 -0.00030 0.00012 -0.00001 0.00001 -0.00005 0.00014 -0.00010 0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00011 0.00003 0.00008 0.00005 -0.00008 0.00003 0.00004 0.00002 -0.00005 0.00004 0.00007 -0.00010 -0.00065 -0.00060 -0.00073 -0.00078 -0.00072 -0.00024 0.00003 0.00028 0.00008 -0.00030 -0.00004 -0.00025 -0.00031 -0.00006 -0.00026 0.00056 0.00033 0.00034 0.00026 0.00041 -0.00019 -0.00045 0.00003 -0.00023 0.00065 0.00042 0.00041 0.00019 -0.00016 -0.00008 0.00010 0.00018 -0.00025 -0.00034 -0.00002 -0.00012 0.00008 0.00006 0.00000 -0.00002 -0.00012 -0.00010 -0.00002 -0.00001 -0.00028 -0.00008 0.00016 0.00048 -0.00021 0.00012 0.00013 0.00011 -0.00020 -0.00008 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00002 -0.00004 -0.00004 -0.00024 -0.00001 0.00057 0.00035 -0.00066 -0.00007 -0.00041 0.00021 -0.00029 0.00006 0.00022 0.00021 -0.00003 -0.00025 0.00017 -0.00009 -0.00002 0.00001 0.00017 -0.00018 0.00001 0.00003 -0.00004 0.00005 0.00002 -0.00008 -0.00011 0.00002 0.00009 0.00007 -0.00010 0.00003 -0.00004 0.00001 -0.00008 0.00006 0.00015 -0.00009 -0.00158 -0.00148 -0.00166 -0.00148 -0.00145 -0.00081 0.00133 0.00165 0.00146 0.00079 0.00111 0.00092 0.00102 0.00133 0.00115 0.00134 0.00113 0.00009 0.00003 0.00020 -0.00026 -0.00044 -0.00006 -0.00024 0.00059 0.00036 0.00037 0.00014 -0.00002 0.00000 0.00016 0.00018 -0.00020 -0.00029 0.00004 -0.00006 0.00003 0.00000 0.00001 -0.00002 -0.00013 -0.00010 -0.00003 0.00000 3.43271 3.42896 3.89704 3.43737 3.27448 3.48599 2.62459 2.79691 2.68641 2.68362 2.07668 2.07876 2.08030 2.65690 2.65848 2.66941 2.06595 2.66890 2.06616 2.06738 2.07901 2.08379 2.08966 2.00962 2.03370 2.13286 1.79355 1.71682 1.71747 2.15543 2.09201 2.12468 2.11805 2.03700 1.89457 1.90328 1.88263 1.93409 1.92397 1.92420 2.07669 2.07107 2.13518 2.07783 2.07141 2.13380 2.07880 2.09230 2.11208 2.08022 2.09115 2.11181 2.10131 2.09091 2.09096 1.82554 1.92086 1.93075 1.93134 1.92976 1.92365 -0.03734 2.19216 -2.33438 0.55982 -1.65438 2.87268 -1.05932 1.04948 3.13926 1.15517 -3.01922 -0.92944 2.97600 -1.19838 0.89140 1.43328 -1.80045 -2.84565 1.36249 -0.76749 -0.05308 3.06448 -3.10660 0.01096 0.06118 -3.06188 3.11506 -0.00800 3.11322 -0.02422 -0.00440 3.14134 -3.12454 0.01561 -0.00141 3.13873 -0.00558 3.14151 3.13181 -0.00429 0.00840 -3.13868 -3.13172 0.00438 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000031 0.003932 0.000968 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.550262e-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 1 2 3 4 4 4 5 6 7 7 8 8 8 9 10 11 11 12 12 13 14 14 14 9 10 4 5 6 8 7 14 9 10 15 16 17 11 12 13 18 13 19 20 21 22 23 1.8167 1.8146 2.0621 1.8187 1.7329 1.8446 1.3888 1.48 1.4217 1.4202 1.0989 1.1 1.1009 1.406 1.4068 1.4126 1.0933 1.4123 1.0934 1.094 1.1002 1.1027 1.1058 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 6 4 4 5 5 9 4 4 4 15 15 16 1 1 7 2 2 7 9 9 13 10 10 13 11 11 12 6 6 6 21 21 22 4 4 4 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 5 6 8 6 8 8 7 14 9 10 10 15 16 17 16 17 17 7 11 11 7 12 12 13 18 18 13 19 19 12 20 20 21 22 23 22 23 23 115.1566 116.5231 122.171 102.7423 98.4039 98.4081 123.5203 119.8512 121.7521 121.3519 116.6991 108.5388 109.0511 107.8809 110.8056 110.2406 110.2496 118.9852 118.6539 122.3471 119.0502 118.6813 122.26 119.1035 119.8785 121.0175 119.1943 119.8126 120.993 120.392 119.8056 119.8017 104.598 110.0568 110.6287 110.6541 110.5582 110.2223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 6 8 3 5 8 3 3 3 5 5 5 6 6 6 4 4 4 4 4 5 5 10 10 5 5 9 9 1 1 7 7 2 2 7 7 9 9 18 18 10 10 19 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 7 7 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 7 7 14 14 14 15 16 17 15 16 17 15 16 17 9 10 21 22 23 1 11 1 11 2 12 2 12 13 18 13 18 13 19 13 19 12 20 12 20 11 20 11 -2.0489 125.6863 -133.6554 32.1604 -94.7061 164.6388 -60.7707 60.0365 179.7828 66.1408 -173.0519 -53.3056 170.4539 -68.7388 51.0075 82.0443 -103.2231 -163.0484 78.0628 -43.9851 -3.0259 175.6071 -177.9914 0.6416 3.4715 -175.4534 178.4586 -0.4663 178.3757 -1.3873 -0.2616 179.9753 -179.0115 0.911 -0.0828 179.8397 -0.3214 179.9951 179.4389 -0.2446 0.4887 -179.8278 -179.4329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.02916099999993 AuxInfo=1/0/N:14,8,13,11,12,9,10,7,1,2,6,5,4,3/E:(4,5)(6,7)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.4,14.1/rA:23ClClS1P4OOC3CC3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s4;s5;s4;s1s7;s2s7;s9;s10;s11s12;s6;s8;s8;s8;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.405264 0.000000 3.930072 4.783693 0.000000 3.863651 3.682099 1.905124 0.000000 2.951635 3.007881 3.059976 1.698222 0.000000 5.286474 2.970445 3.024745 1.654168 2.577326 0.000000 2.708559 2.712735 3.345767 2.642584 1.375202 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-0.10378 -0.12951 -0.22105 -0.58766 -0.23303 0.03794 -0.00264 -0.10475 -0.08682 -0.06854 0.21514 -0.49501 -0.31132 -0.01800 -0.00673 0.05606 -0.00362 -0.42831 -0.30797 -0.11123 -0.07603 -0.06613 -0.39035 -0.00413 -0.22531 0.23303 0.31678 -0.59684 0.03942 -1.07237 -0.06226 -0.56899 -0.71184 -0.31097 -0.90052 -0.38755 0.25962 -0.41599 -0.39478 0.17160 -0.71625 1.42748 -0.64263 -1.73293 0.60247 -0.32834 0.15845 -0.46927 0.11899 0.20860 -0.01390 0.00266 -0.01461 0.03882 0.04564 0.04012 0.01603 -0.02644 -0.01521 -0.07520 0.04367 -0.05396 -0.07156 0.24364 0.08219 0.08417 -0.06022 -0.04969 -0.01996 -0.15014 0.06375 -0.02428 0.00599 0.00512 -0.02827 -0.01642 0.01710 0.00004 0.01197 0.01805 -0.01230 -0.00957 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 S 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 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 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 S 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 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 H 1S|2S|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 0.97446 1.00971 1.09094 0.92046 1.80318 1.78571 1.79995 0.22686 0.22811 0.22740 0.93385 0.71370 0.88960 0.93140 0.57041 0.88938 0.74382 1.22403 0.97454 1.00948 1.09053 0.92360 1.79673 1.79070 1.80152 0.22699 0.22778 0.22726 0.85568 0.77663 0.90954 0.78018 0.66706 0.92353 0.74108 1.22730 0.97783 1.00898 1.07218 0.93770 1.80368 1.80067 1.79282 0.21042 0.21081 0.21179 0.76063 0.72584 0.63477 0.84865 0.73559 0.47656 0.74227 1.22727 0.95410 1.02609 1.02490 0.43339 1.82871 1.83010 1.83465 0.16621 0.16495 0.16159 0.54040 0.57270 0.66165 0.45578 0.31989 0.33027 1.13229 0.85941 0.93247 0.93401 1.00344 1.31734 1.14194 0.24623 0.48906 0.42388 1.13235 0.85942 0.93442 0.94364 1.28358 1.06470 1.09339 0.49672 0.32494 0.32527 1.17432 0.81393 0.76512 0.22022 0.80677 0.92916 0.83448 -0.03485 -0.22040 0.13897 1.17414 0.81436 0.71663 0.80462 0.93080 0.94392 0.89036 0.20887 0.21683 0.16453 1.17434 0.81389 0.75002 0.65296 0.93421 0.81560 0.86026 0.09290 -0.02220 0.20065 1.17433 0.81390 0.74986 0.63378 0.88654 0.85271 0.87530 0.11958 -0.01828 0.21606 1.17435 0.81408 0.75400 0.50323 0.88714 0.93657 0.80688 0.07991 0.09683 0.16752 1.17435 0.81409 0.75354 0.50098 0.87384 0.94877 0.80878 0.01088 0.15713 0.17962 1.17438 0.81416 0.75652 0.51663 0.90835 0.90877 0.80558 0.15370 -0.04045 0.21133 1.17435 0.81434 0.75031 0.65928 0.98126 0.90877 0.74975 0.19700 0.19285 0.08179 0.49789 0.21199 0.50099 0.23076 0.49942 0.21723 0.51238 0.22925 0.51289 0.22827 0.51611 0.24324 0.51231 0.24333 0.51341 0.24001 0.51416 0.24267 0.4015 1.2764 0.2740 1.3658 -95.8623 -110.0975 -111.6773 0.7604 7.2484 8.1962 10.0167 -4.2185 -5.7982 0.7604 7.2484 8.1962 132.2011 47.2264 6.5652 43.6736 9.3177 8.7487 37.2996 13.6020 6.2272 -16.6941 -2487.7824 -1762.3106 -644.2952 -5.2937 50.3699 -26.8574 -54.2518 -23.9730 -72.2372 -696.7567 -519.5066 -400.9793 30.0162 7.4972 -3.1172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.02916099999993 AuxInfo=1/0/N:14,8,13,11,12,9,10,7,1,2,6,5,4,3/E:(4,5)(6,7)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.4,14.1/rA:23ClClS1P4OOC3CC3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s4;s5;s4;s1s7;s2s7;s9;s10;s11s12;s6;s8;s8;s8;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.584062 0.000000 4.062837 4.881499 0.000000 3.710313 4.092474 2.062141 0.000000 3.061067 3.051357 3.278534 1.818726 0.000000 5.340222 3.991246 3.232162 1.732893 2.775065 0.000000 2.797245 2.795016 3.534453 2.833065 1.388804 3.910110 0.000000 3.784104 5.550283 3.421391 1.844646 2.773288 2.709329 3.967397 0.000000 1.816664 4.098945 3.903254 3.622290 2.455213 5.029154 1.421692 4.430045 0.000000 4.099881 1.814568 4.294054 3.797494 2.449076 4.454594 1.420152 5.173319 2.419164 0.000000 2.779676 4.627525 4.861344 4.921176 3.747081 6.271177 2.477287 5.824761 1.405977 2.813236 0.000000 4.627179 2.778864 5.186537 5.054243 3.742734 5.815324 2.475627 6.416153 2.810997 1.406808 2.451288 0.000000 4.096913 4.096331 5.422786 5.511388 4.240611 6.596198 2.853916 6.683430 2.429855 2.431490 1.412593 1.412347 0.000000 6.321114 3.760491 3.540775 2.783246 3.661858 1.480001 4.465092 4.122966 5.684858 4.598756 6.742251 5.844457 6.802331 0.000000 2.992834 5.979969 3.632316 2.428863 2.976077 3.679252 3.924227 1.098921 4.027284 5.275014 5.378724 6.379301 6.415372 5.036798 0.000000 4.655102 6.352566 3.635412 2.436698 3.759105 2.960488 4.936000 1.100038 5.387300 6.092511 6.757444 7.340241 7.619572 4.278726 1.810103 0.000000 4.267294 5.451845 4.308665 2.421081 2.842003 2.776777 4.164150 1.100865 4.780764 5.275162 6.182992 6.577795 6.957205 4.254533 1.804605 1.805619 0.000000 2.894927 5.720672 5.464648 5.674343 4.621539 7.146018 3.459660 6.389591 2.168735 3.906399 1.093252 3.447231 2.186824 7.688095 5.785624 7.285576 6.809816 0.000000 5.720380 2.893740 5.973088 5.879031 4.615558 6.424165 3.457785 7.328563 3.904272 2.168871 3.447215 1.093368 2.186439 6.245893 7.375893 8.227939 7.439041 4.360164 0.000000 4.954048 4.953088 6.340100 6.576954 5.334451 7.657667 3.947929 7.750881 3.422493 3.423861 2.174533 2.174269 1.094015 7.789317 7.439875 8.676979 8.039424 2.519769 2.519115 0.000000 7.275972 4.540733 4.495701 3.649274 4.562827 2.054641 5.470847 4.677911 6.716617 5.578767 7.803511 6.836497 7.847854 1.100175 5.690375 4.670677 4.672721 8.755028 7.174545 8.833487 0.000000 6.336069 2.798632 3.939304 3.176508 3.506848 2.127391 4.085493 4.674753 5.410788 3.910179 6.338576 5.100677 6.199678 1.102715 5.495430 5.039391 4.705422 7.353721 5.375230 7.146998 1.811686 0.000000 6.370934 4.265281 2.981483 2.925098 4.074793 2.136920 4.700433 4.400396 5.769238 4.858877 6.749142 5.980882 6.832790 1.105819 5.221692 4.433890 4.782199 7.635048 6.395507 7.772843 1.813189 1.811579 0.000000 0.5173957 0.3939315 0.2714035 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= 185 185 186 186 186 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= 7021 NPrTT= 33213 LenC2= 6151 LenP2D= 18710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.34D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2118.79156117014 -2118.84387899050 -0.052317820355 -2119.10825719663 -0.264378206135 -2119.10812775941 0.000129437225 -2119.15971535291 -0.051587593502 -2119.16087380531 -0.001158452395 -2119.16099040710 -0.000116601797 -2119.16102690114 -0.000036494039 -2119.16102814447 -0.000001243327 -2119.16120238620 -0.000174241733 -2119.16120304817 -0.000000661971 -2119.16120276556 0.000000282612 -2119.16120337777 -0.000000612205 -2119.16120340043 -0.000000022666 -2119.16120340234 -0.000000001911 -2119.16120340240 -0.000000000054 -2119.16120340248 -0.000000000085 -2119.16120340243 0.000000000056 -2119.16120340 18 2.113580698635e+03 -7.932181026886e+03 2.242172716655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 402653184 MDV= 237894424 LenX= 237894424 LenY= 237857883 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.57955583e-01 5.02180817e-01 1.07801461e-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 16 15 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.010446032 -0.043190480 -0.016077107 -0.021871127 0.039905241 -0.013486391 0.007352685 -0.042270928 0.073241799 -0.032872783 -0.012494958 -0.066373892 0.016885477 0.001568014 -0.022442706 -0.018254382 0.022540238 -0.002906819 0.015700546 0.001583457 -0.003958060 -0.005010935 -0.004177884 -0.013498205 0.008257684 0.031289339 0.013075286 0.022808291 -0.024898547 0.008367565 0.007630266 -0.005665925 0.003433199 0.003834409 0.007815240 0.004391987 0.008043387 0.001036503 0.004847411 -0.011088272 0.021487197 0.002724797 0.002792682 0.001191317 0.004231923 0.001441865 0.001244424 0.005158925 0.001344823 0.003095618 0.003878344 0.000700680 -0.001511349 -0.000273044 -0.000192348 0.002000869 0.000036857 0.002398960 0.000562240 0.000976956 -0.000237615 0.001529543 0.006892028 0.001908635 -0.001420579 0.002938911 -0.001126896 -0.001218589 0.004820237 0.073241799 0.018240887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2119.20419713984 -2119.20426521086 -0.000068071021 -2119.20426273525 0.000002475607 -2119.20426571296 -0.000002977707 -2119.20440730072 -0.000141587763 -2119.20440823809 -0.000000937370 -2119.20440780232 0.000000435773 -2119.20440834814 -0.000000545825 -2119.20440835486 -0.000000006719 -2119.20440835577 -0.000000000913 -2119.20440835587 -0.000000000099 -2119.20440835588 -0.000000000003 -2119.20440835591 -0.000000000038 -2119.20440836 13 2.112255948535e+03 -7.807080342413e+03 2.180480784623e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 402653184 MDV= 237894424 LenX= 237894424 LenY= 237857883 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= 18145 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 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 -100.719449 -100.719036 -88.064381 -76.491032 -18.808544 -18.802462 -10.000728 -9.985995 -9.985725 -9.949780 -9.936745 -9.936589 -9.935872 -9.926386 -9.198336 -9.197928 -7.664994 -7.024291 -7.023902 -7.010246 -7.010080 -7.009971 -7.009296 -6.461955 -5.691270 -5.677968 -5.677169 -4.679222 -4.678927 -4.675719 -0.977186 -0.946903 -0.829732 -0.804812 -0.764397 -0.729504 -0.686802 -0.682231 -0.654371 -0.634670 -0.579220 -0.566432 -0.535774 -0.485231 -0.463327 -0.457240 -0.429925 -0.423271 -0.417249 -0.406496 -0.401555 -0.400350 -0.392938 -0.378304 -0.362769 -0.359360 -0.352653 -0.330125 -0.325306 -0.299213 -0.290415 -0.284812 -0.283193 -0.273485 -0.263996 -0.234246 -0.231541 -0.217335 -0.215033 -0.086527 -0.063549 -0.053450 -0.046278 -0.026198 -0.012072 -0.003826 0.038342 0.072719 0.081517 0.106146 0.112205 0.122748 0.125122 0.130739 0.145700 0.151714 0.160232 0.167339 0.173282 0.195829 0.213634 0.231461 0.232941 0.235835 0.241722 0.248243 0.255682 0.260077 0.266137 0.309766 0.317355 0.322935 0.337454 0.339614 0.347347 0.366900 0.371461 0.376762 0.386648 0.388552 0.397326 0.420389 0.443499 0.446922 0.466914 0.487412 0.497708 0.506658 0.522055 0.533952 0.570130 0.579321 0.587062 0.596876 0.612259 0.621085 0.647733 0.670207 0.674288 0.682305 0.702638 0.716893 0.744052 0.747005 0.771681 0.783914 0.829129 0.849630 0.873821 0.890036 0.898014 0.932502 0.944261 0.963540 0.996960 1.015433 1.016712 1.042626 1.068817 1.078672 1.115361 1.121651 1.148591 1.152029 1.164227 1.199083 1.233366 1.403270 1.548773 1.702519 4.579449 4.685646 4.721701 5.132848 5.147186 5.204615 5.867520 5.873498 5.889527 5.903859 5.933668 5.945488 6.250163 7.286669 8.751769 8.851911 22.217394 22.492583 22.517429 22.531234 22.553841 22.619870 22.623032 22.744657 41.447375 41.530340 166.611310 191.478179 217.645905 217.761964 137.016897 137.016898 121.096313 106.132630 29.116838 29.118166 15.956671 15.955558 15.955720 15.959099 15.955129 15.954765 15.956070 15.953732 21.398285 21.398269 18.392887 20.478978 20.478922 20.497834 20.497434 20.497800 20.498198 15.607075 17.448534 17.469204 17.470184 14.673644 14.672000 14.675219 2.527921 2.629991 1.977745 2.568252 2.446966 1.857456 1.951033 2.123567 1.960820 1.696069 1.833038 1.797278 1.897010 1.758324 1.499126 1.549960 1.753233 1.584463 1.510698 1.660508 1.403550 1.187033 1.234052 1.457134 1.475761 1.620910 1.726881 1.846723 1.793147 2.138483 1.923875 2.379184 2.319772 2.339130 2.182773 1.745689 1.825415 1.864933 1.781118 2.564186 1.582756 2.454210 2.519538 2.405156 2.291892 2.730964 2.003173 1.873650 1.972818 1.484436 1.342509 1.213289 1.305864 1.330188 1.586762 1.160290 1.551808 1.063471 1.162592 1.213996 1.577809 1.235167 1.531688 1.382472 1.555798 1.562182 1.460955 1.451765 1.502186 2.439685 1.613394 1.432822 1.648330 1.698999 2.296107 2.183970 1.795356 2.184957 1.620450 1.745397 1.733465 2.111700 1.972131 2.499253 2.364589 1.748111 2.683842 2.652514 2.567549 2.555031 2.718956 2.095386 3.193221 2.495977 2.599376 2.603581 2.969503 2.832391 2.756916 2.993897 2.825047 3.077514 2.792066 2.903497 2.784900 3.004221 2.734181 2.867041 2.917246 2.929284 2.907863 2.958791 3.076970 2.932091 3.085120 3.068471 3.166284 2.778232 2.573824 2.781773 2.715667 2.714267 3.079376 2.848967 3.243879 3.189055 3.179090 2.951683 5.041212 5.373297 11.793775 11.500136 11.497494 13.843267 13.841740 13.763913 16.553441 16.519356 16.574692 16.576498 16.555493 16.518898 25.287227 29.535514 34.836341 34.893551 57.407716 57.392582 57.405130 57.404612 57.396977 57.394192 57.394643 57.382669 105.850706 105.842320 431.439820 494.977482 561.868298 561.995667 2.112255948535D+03 PT2744.900S 2017-10-25T06:54:47.000+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 S P O O C C C C C C C C H H H H H H H H H 0.037008 0.050380 -0.177307 0.725063 -0.480066 -0.458428 0.572280 -0.865053 -0.272627 -0.303785 -0.220519 -0.221967 -0.208956 -0.509700 0.290115 0.268244 0.283349 0.258365 0.258838 0.240650 0.244360 0.246579 0.243177 0.00000 -18.80246 -10.00073 -9.98600 -9.98573 -9.94978 -9.93675 -9.93659 -9.93587 -9.92639 -9.19834 -9.19793 -7.66499 -7.02429 -7.02390 -7.01025 -7.01008 -7.00997 -7.00930 -6.46195 -5.69127 -5.67797 -5.67717 -4.67922 -4.67893 -4.67572 -0.97719 -0.94690 -0.82973 -0.80481 -0.76440 -0.72950 -0.68680 -0.68223 -0.65437 -0.63467 -0.57922 -0.56643 -0.53577 -0.48523 -0.46333 -0.45724 -0.42993 -0.42327 -0.41725 -0.40650 -0.40156 -0.40035 -0.39294 -0.37830 -0.36277 -0.35936 -0.35265 -0.33013 -0.32531 -0.29921 -0.29041 -0.28481 -0.28319 -0.27349 -0.26400 -0.23425 -0.23154 -0.21733 -0.21503 -0.08653 -0.06355 -0.05345 -0.04628 -0.02620 -0.01207 -0.00383 0.03834 0.07272 0.08152 0.10615 0.11220 0.12275 0.12512 0.13074 0.14570 0.15171 0.16023 0.16734 0.17328 0.19583 0.21363 0.23146 0.23294 0.23583 0.24172 0.24824 0.25568 0.26008 0.26614 0.30977 0.31735 0.32293 0.33745 0.33961 0.34735 0.36690 0.37146 0.37676 0.38665 0.38855 0.39733 0.42039 0.44350 0.44692 0.46691 0.48741 0.49771 0.50666 0.52206 0.53395 0.57013 0.57932 0.58706 0.59688 0.61226 0.62109 0.64773 0.67021 0.67429 0.68231 0.70264 0.71689 0.74405 0.74700 0.77168 0.78391 0.82913 0.84963 0.87382 0.89004 0.89801 0.93250 0.94426 0.96354 0.99696 1.01543 1.01671 1.04263 1.06882 1.07867 1.11536 1.12165 1.14859 1.15203 1.16423 1.19908 1.23337 1.40327 1.54877 1.70252 4.57945 4.68565 4.72170 5.13285 5.14719 5.20462 5.86752 5.87350 5.88953 5.90386 5.93367 5.94549 6.25016 7.28667 8.75177 8.85191 22.21739 22.49258 22.51743 22.53123 22.55384 22.61987 22.62303 22.74466 41.44737 41.53034 166.61131 191.47818 217.64590 217.76196 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 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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 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 S 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 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 H 1S|2S|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 1.22401 0.97471 1.01017 1.09023 0.92769 1.80083 1.78766 1.79887 0.22731 0.22849 0.22788 0.89997 0.73144 0.87105 0.91830 0.67129 0.89575 0.74384 1.22401 0.97469 1.01017 1.09102 0.92569 1.79709 1.78750 1.80276 0.22749 0.22851 0.22757 0.85339 0.72941 0.92071 0.84635 0.66650 0.96840 0.74114 1.22722 0.97890 1.00909 1.07998 0.93156 1.80368 1.80074 1.78860 0.21107 0.21172 0.21315 0.75102 0.71188 0.56509 0.89359 0.82568 0.49262 0.74236 1.22713 0.95621 1.02508 1.02786 0.51475 1.82602 1.82795 1.83310 0.16730 0.16614 0.16260 0.49535 0.53120 0.62431 0.40813 0.34317 0.37198 1.13240 0.85934 0.94177 0.93039 0.96861 1.29179 1.14883 0.25394 0.49465 0.44334 1.13247 0.85935 0.94402 0.94627 1.17393 1.07951 1.13357 0.45614 0.35247 0.38523 1.17437 0.81402 0.76641 0.25491 0.78819 0.91754 0.84169 0.00565 -0.22396 0.11038 1.17417 0.81434 0.72250 0.79596 0.94344 0.93337 0.87794 0.20871 0.20624 0.16219 1.17449 0.81391 0.74848 0.67524 0.91646 0.78891 0.83304 0.05810 -0.01293 0.20392 1.17448 0.81391 0.74776 0.68271 0.88649 0.79389 0.86012 0.07492 -0.01538 0.21253 1.17438 0.81412 0.75556 0.51462 0.88630 0.93362 0.79824 0.04130 0.12955 0.17783 1.17438 0.81412 0.75545 0.51364 0.87811 0.93571 0.80410 0.01348 0.13340 0.20406 1.17441 0.81419 0.75693 0.52552 0.92274 0.89017 0.79391 0.15767 -0.03112 0.20784 1.17438 0.81439 0.75056 0.67522 0.97850 0.84955 0.79662 0.20265 0.13043 0.10782 0.49898 0.22256 0.50014 0.22394 0.49820 0.21439 0.51017 0.22873 0.51028 0.22878 0.51344 0.24463 0.51176 0.24735 0.51043 0.24473 0.50708 0.25099 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 S P O O C C C C C C C C H H H H H H H H H -0.029481 -0.025113 -0.236739 0.749337 -0.465058 -0.462963 0.550799 -0.838852 -0.199617 -0.231430 -0.225507 -0.226446 -0.212242 -0.480103 0.278466 0.275920 0.287402 0.261100 0.260942 0.241934 0.240888 0.244835 0.241928 0.00000 3.52658153e-01 2.51752878e-01 -1.02985970e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8964 0.6399 -0.2618 1.1320 -92.9429 -109.7730 -113.8909 -1.0333 5.9883 8.6399 12.5927 -4.2374 -8.3553 -1.0333 5.9883 8.6399 144.0138 15.9997 -24.2043 36.0931 8.1710 7.4945 37.3978 5.7954 -4.3246 -17.9380 -2777.5348 -1825.4197 -711.6074 -58.4773 77.8914 -48.8974 -132.7604 45.2985 -162.8385 -725.5446 -609.8317 -422.9259 23.5297 24.1489 -3.6728 0 -2119.2044084 4.497E-9 5.557E-5 9.3623659,-3.1504117,-6.2119542,-0.7682244,4.4521359,6.4235525 C01[X(C8H9Cl2O2P1S1)] 0.3526582 0.2517529 -0.102986 @ 0.000019821 0.000058691 0.000029436 0.000002026 -0.000022737 0.000019544 0.000027292 -0.000008133 0.000036753 -0.000239182 -0.000018195 0.000151298 0.000130526 0.000068070 -0.000193569 0.000090918 -0.000048170 -0.000027079 0.000130212 -0.000066067 0.000082972 0.000010425 -0.000020587 -0.000073536 -0.000107601 0.000002270 -0.000022024 -0.000026725 -0.000006652 -0.000016333 -0.000003781 0.000032338 0.000012120 0.000009406 0.000002061 0.000016995 -0.000034138 0.000003211 -0.000000079 -0.000028472 0.000024695 -0.000002151 0.000007159 0.000006938 -0.000020854 -0.000000369 0.000020984 -0.000001280 0.000017307 0.000008561 0.000010548 0.000003255 0.000003087 0.000008696 -0.000007831 0.000001897 0.000003216 -0.000005307 -0.000009378 0.000008732 0.000001758 -0.000011681 -0.000012189 -0.000009810 -0.000019266 0.000002631 0.000013111 -0.000001938 -0.000013846 262.02916099999993 AuxInfo=1/0/N:14,8,13,11,12,9,10,7,1,2,6,5,4,3/E:(4,5)(6,7)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.4,14.1/rA:23ClClS1P4OOC3CC3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s4;s5;s4;s1s7;s2s7;s9;s10;s11s12;s6;s8;s8;s8;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000188703 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H9Cl2O2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.02916099999993 0 1 AuxInfo=1/0/N:14,8,13,11,12,9,10,7,1,2,6,5,4,3/E:(4,5)(6,7)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.4,14.1/rA:23ClClS1P4OOC3CC3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s4;s5;s4;s1s7;s2s7;s9;s10;s11s12;s6;s8;s8;s8;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11132.inp" -scrdir="/scratch/" chk=000188703-Freq.chk nprocshared=4 mem=3GB #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 000188703 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 32 31 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 3 3 0 1 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000245 0.000072 0.102927 0.035484 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.250583e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1395.1391865041 190 420 190 69 69 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 0 262.02916099999993 AuxInfo=1/0/N:14,8,13,11,12,9,10,7,1,2,6,5,4,3/E:(4,5)(6,7)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.4,14.1/rA:23ClClS1P4OOC3CC3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s4;s5;s4;s1s7;s2s7;s9;s10;s11s12;s6;s8;s8;s8;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.584063 0.000000 4.062837 4.881499 0.000000 3.710313 4.092475 2.062140 0.000000 3.061067 3.051357 3.278535 1.818726 0.000000 5.340222 3.991246 3.232162 1.732893 2.775065 0.000000 2.797245 2.795016 3.534454 2.833065 1.388804 3.910110 0.000000 3.784105 5.550283 3.421390 1.844646 2.773288 2.709328 3.967398 0.000000 1.816664 4.098945 3.903254 3.622290 2.455213 5.029154 1.421692 4.430045 0.000000 4.099881 1.814568 4.294055 3.797495 2.449076 4.454595 1.420152 5.173320 2.419164 0.000000 2.779675 4.627524 4.861344 4.921176 3.747081 6.271177 2.477287 5.824761 1.405977 2.813235 0.000000 4.627179 2.778864 5.186537 5.054243 3.742735 5.815324 2.475627 6.416153 2.810997 1.406808 2.451287 0.000000 4.096913 4.096331 5.422787 5.511388 4.240611 6.596198 2.853916 6.683430 2.429856 2.431490 1.412593 1.412346 0.000000 6.321115 3.760492 3.540775 2.783246 3.661858 1.480001 4.465092 4.122966 5.684858 4.598757 6.742251 5.844457 6.802331 0.000000 2.992834 5.979969 3.632316 2.428864 2.976077 3.679253 3.924228 1.098921 4.027284 5.275015 5.378724 6.379301 6.415372 5.036799 0.000000 4.655102 6.352566 3.635411 2.436698 3.759105 2.960487 4.936000 1.100037 5.387299 6.092511 6.757443 7.340241 7.619572 4.278726 1.810103 0.000000 4.267294 5.451845 4.308665 2.421081 2.842003 2.776777 4.164149 1.100865 4.780763 5.275162 6.182991 6.577795 6.957204 4.254532 1.804605 1.805619 0.000000 2.894927 5.720671 5.464648 5.674343 4.621538 7.146018 3.459659 6.389591 2.168735 3.906398 1.093252 3.447230 2.186824 7.688095 5.785624 7.285575 6.809815 0.000000 5.720381 2.893740 5.973088 5.879031 4.615558 6.424165 3.457785 7.328563 3.904273 2.168871 3.447215 1.093369 2.186439 6.245893 7.375893 8.227939 7.439041 4.360164 0.000000 4.954048 4.953088 6.340101 6.576954 5.334451 7.657667 3.947929 7.750881 3.422494 3.423861 2.174533 2.174269 1.094015 7.789318 7.439875 8.676979 8.039424 2.519769 2.519116 0.000000 7.275972 4.540734 4.495701 3.649275 4.562827 2.054641 5.470848 4.677911 6.716617 5.578768 7.803511 6.836498 7.847855 1.100175 5.690375 4.670677 4.672721 8.755028 7.174545 8.833488 0.000000 6.336069 2.798633 3.939304 3.176509 3.506849 2.127391 4.085493 4.674753 5.410788 3.910180 6.338576 5.100678 6.199678 1.102714 5.495430 5.039391 4.705421 7.353721 5.375230 7.146998 1.811686 0.000000 6.370934 4.265280 2.981482 2.925097 4.074792 2.136919 4.700432 4.400396 5.769237 4.858877 6.749141 5.980881 6.832789 1.105819 5.221692 4.433889 4.782198 7.635047 6.395506 7.772843 1.813190 1.811579 0.000000 C8H9Cl2O2PS 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 0 262.02916099999993 AuxInfo=1/0/N:14,8,13,11,12,9,10,7,1,2,6,5,4,3/E:(4,5)(6,7)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.4,14.1/rA:23ClClS1P4OOC3CC3C3C3C3C3CHHHHHHHHH/rB:;;s3;s4;s4;s5;s4;s1s7;s2s7;s9;s10;s11s12;s6;s8;s8;s8;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.5173957 0.3939315 0.2714035 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= 7021 NPrTT= 33213 LenC2= 6151 LenP2D= 18710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.34D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2118.83652306935 -2118.82884795316 0.007675116194 -2119.14169911823 -0.312851165070 -2119.12610307943 0.015596038792 -2119.19445916358 -0.068356084144 -2119.20366651320 -0.009207349618 -2119.20404171865 -0.000375205459 -2119.20415264987 -0.000110931213 -2119.20416331209 -0.000010662222 -2119.20416528588 -0.000001973790 -2119.20436754713 -0.000202261253 -2119.20436870343 -0.000001156294 -2119.20436855330 0.000000150123 -2119.20436876203 -0.000000208726 -2119.20436877386 -0.000000011829 -2119.20436877514 -0.000000001281 -2119.20436877518 -0.000000000035 -2119.20436877517 0.000000000009 -2119.20436877519 -0.000000000019 -2119.20436878 19 2.112256278549e+03 -7.807081363832e+03 2.180481530003e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242909. IVT= 129484 IEndB= 129484 NGot= 402653184 MDV= 237894116 LenX= 237894116 LenY= 237857575 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= 18145 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168120528. 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= 18145 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= 1.16D-14 1.39D-09 XBig12= 3.19D+02 9.71D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.16D-14 1.39D-09 XBig12= 1.36D+02 1.94D+00. 69 vectors produced by pass 2 Test12= 1.16D-14 1.39D-09 XBig12= 1.07D+00 1.35D-01. 69 vectors produced by pass 3 Test12= 1.16D-14 1.39D-09 XBig12= 9.42D-04 2.90D-03. 55 vectors produced by pass 4 Test12= 1.16D-14 1.39D-09 XBig12= 2.06D-07 7.20D-05. 12 vectors produced by pass 5 Test12= 1.16D-14 1.39D-09 XBig12= 3.51D-11 5.40D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.39D-09 XBig12= 3.05D-15 9.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 346 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.595 -1.935 166.394 18.120 -0.490 112.140 306.495 -12.686 319.994 58.920 -20.986 259.781 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1052.700S 2017-10-25T06:59:22.000+02:00 -100.71943 -100.71903 -88.06436 -76.49103 -18.80853 -18.80245 -10.00073 -9.98599 -9.98572 -9.94978 -9.93674 -9.93658 -9.93587 -9.92639 -9.19832 -9.19792 -7.66498 -7.02427 -7.02390 -7.01023 -7.01008 -7.00995 -7.00929 -6.46195 -5.69125 -5.67795 -5.67716 -4.67922 -4.67892 -4.67571 -0.97718 -0.94690 -0.82973 -0.80481 -0.76439 -0.72950 -0.68680 -0.68223 -0.65437 -0.63467 -0.57922 -0.56643 -0.53577 -0.48523 -0.46332 -0.45724 -0.42992 -0.42326 -0.41725 -0.40649 -0.40156 -0.40035 -0.39294 -0.37830 -0.36277 -0.35936 -0.35265 -0.33012 -0.32530 -0.29921 -0.29041 -0.28480 -0.28319 -0.27348 -0.26399 -0.23424 -0.23154 -0.21733 -0.21502 -0.08652 -0.06355 -0.05344 -0.04627 -0.02621 -0.01206 -0.00382 0.03834 0.07272 0.08153 0.10616 0.11221 0.12276 0.12513 0.13075 0.14572 0.15172 0.16024 0.16743 0.17329 0.19587 0.21367 0.23147 0.23295 0.23585 0.24174 0.24827 0.25570 0.26011 0.26614 0.30978 0.31729 0.32296 0.33747 0.33964 0.34736 0.36690 0.37154 0.37676 0.38668 0.38855 0.39739 0.42039 0.44349 0.44692 0.46690 0.48742 0.49769 0.50665 0.52207 0.53389 0.57018 0.57933 0.58707 0.59688 0.61225 0.62106 0.64773 0.67023 0.67432 0.68232 0.70263 0.71692 0.74403 0.74702 0.77170 0.78389 0.82912 0.84965 0.87382 0.89004 0.89799 0.93250 0.94430 0.96356 0.99696 1.01539 1.01679 1.04265 1.06882 1.07867 1.11541 1.12165 1.14859 1.15202 1.16424 1.19910 1.23339 1.40327 1.54877 1.70252 4.57945 4.68564 4.72170 5.13289 5.14720 5.20463 5.86756 5.87352 5.88953 5.90386 5.93369 5.94551 6.25015 7.28669 8.75178 8.85193 22.21740 22.49259 22.51743 22.53124 22.55384 22.61987 22.62304 22.74466 41.44738 41.53035 166.61131 191.47820 217.64592 217.76198 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 S P O O C C C C C C C C H H H H H H H H H -0.029459 -0.025291 -0.236596 0.748969 -0.465027 -0.462975 0.550763 -0.838817 -0.199520 -0.231396 -0.225446 -0.226367 -0.212261 -0.479949 0.278499 0.275936 0.287418 0.261105 0.260901 0.241949 0.240874 0.244807 0.241882 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 Cl Cl S P O O C C C C C C C C -0.029459 -0.025291 -0.236596 0.748969 -0.465027 -0.462975 0.550763 0.003036 -0.199520 -0.231396 0.035659 0.034534 0.029688 0.247615 0.00000 3.51862085e-01 2.21157973e-01 -1.59694871e-01 1.78594564e+02 -1.93502773e+00 1.66393840e+02 1.81199437e+01 -4.90183684e-01 1.12139563e+02 -12.6996 -0.0027 -0.0013 0.0023 0.7155 6.3370 24.2143 52.6254 54.1551 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 23.7687 52.6023 54.0407 80.4712 85.8414 109.1962 154.0396 162.9982 168.4348 175.1749 195.0207 204.5526 221.7863 235.3493 268.4596 319.2359 367.3548 381.7251 389.3933 431.2139 508.1851 510.8175 516.2977 563.4110 626.0008 648.8254 724.0450 737.2043 754.1722 770.7998 832.0739 890.3660 960.6757 962.7626 967.9472 984.5990 1045.4574 1068.1397 1118.3366 1135.8263 1155.1924 1193.5431 1225.1055 1342.4678 1354.8513 1420.3791 1422.8241 1423.1605 1428.5222 1434.9606 1454.8131 1475.2404 1560.1241 1580.9172 2985.6211 3030.0696 3093.4505 3130.1486 3151.6958 3155.2034 3164.7128 3173.2593 3185.3396 6.9475 7.9734 8.0776 1.3335 6.7823 2.7790 4.4942 1.0752 5.3167 4.5281 4.7840 4.7766 5.1136 7.9718 8.4107 9.3330 9.0389 7.9909 5.4336 10.1128 5.4003 7.6224 7.0761 4.3508 9.9839 7.2769 4.5979 8.8488 7.6394 1.4091 7.0165 1.3535 2.5817 1.3271 1.3452 2.1817 5.2690 2.4945 1.2462 1.3061 1.3888 1.4445 3.0225 1.1609 8.9498 2.1532 1.1920 3.0678 1.0513 1.0457 1.0499 1.0512 7.0588 7.7140 1.0306 1.0310 1.1028 1.1042 1.1022 1.0871 1.1026 1.0929 1.0998 0.0023 0.0130 0.0139 0.0051 0.0294 0.0195 0.0628 0.0168 0.0889 0.0819 0.1072 0.1178 0.1482 0.2602 0.3571 0.5604 0.7187 0.6860 0.4854 1.1079 0.8217 1.1719 1.1113 0.8137 2.3052 1.8049 1.4202 2.8334 2.5601 0.4933 2.8622 0.6322 1.4038 0.7247 0.7426 1.2461 3.3931 1.6768 0.9183 0.9928 1.0919 1.2124 2.6728 1.2326 9.6794 2.5594 1.4218 3.6608 1.2640 1.2687 1.3092 1.3480 10.1228 11.3592 5.4127 5.5773 6.2175 6.3742 6.4506 6.3761 6.5061 6.4841 6.5745 0.4328 2.8853 0.5952 1.4297 0.4081 1.5226 6.3254 0.5116 3.5364 4.2249 0.0124 3.4790 1.7650 4.4838 5.1354 32.3949 4.1135 2.8376 13.6018 15.6209 0.6100 6.8596 50.4608 9.5605 49.3058 84.0455 22.3111 77.3993 46.8830 56.2643 86.1694 0.0070 157.2657 0.3971 59.5427 41.6755 4.8438 17.0536 0.9625 0.7922 5.4804 8.9007 103.9172 21.2005 5.0722 59.4452 5.6156 104.0950 11.6201 12.5889 12.0885 17.0298 28.8578 2.9404 44.1026 0.7076 14.1961 12.3029 0.9246 2.9705 0.2051 1.0800 6.3275 17 17 16 15 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.02 -0.01 -0.15 -0.01 -0.01 0.17 0.01 0.23 0.07 0.00 0.00 0.03 -0.01 0.00 0.01 -0.05 -0.10 -0.12 0.00 -0.02 0.00 0.06 -0.15 0.18 0.02 -0.03 -0.08 0.00 -0.03 0.07 0.03 -0.05 -0.09 0.00 -0.05 0.06 0.02 -0.06 -0.03 -0.11 0.00 -0.27 0.08 -0.13 0.29 0.06 -0.14 0.20 0.06 -0.27 0.13 0.03 -0.05 -0.15 0.00 -0.06 0.11 0.03 -0.07 -0.03 -0.15 -0.10 -0.30 -0.16 0.04 -0.38 -0.05 0.14 -0.23 0.07 -0.03 -0.16 -0.07 -0.07 -0.13 0.19 0.10 -0.01 0.02 0.04 0.00 0.01 -0.09 -0.11 0.04 0.07 0.06 -0.02 -0.05 -0.06 -0.10 0.03 0.08 -0.02 -0.03 0.00 -0.08 -0.04 0.02 -0.09 -0.01 0.18 -0.16 -0.02 0.21 -0.17 0.00 0.30 0.06 0.04 0.10 -0.12 0.01 0.06 -0.08 0.07 0.16 -0.15 -0.01 0.07 -0.09 0.00 0.23 -0.21 -0.01 0.28 -0.23 0.01 0.45 0.07 0.08 0.12 0.08 0.03 0.13 0.06 0.01 0.09 0.18 -0.08 0.03 -0.16 -0.14 0.08 -0.15 0.08 0.00 -0.02 0.09 -0.02 0.06 -0.18 0.00 0.12 0.21 -0.05 0.05 -0.10 0.00 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