Gaussian 09 GINC-KIMIK2019 CBGUSER 000146827 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 267.0212999999998 0 1 AuxInfo=1/0/N:14,17,9,7,8,10,11,15,12,13,16,1,2,4,5,6,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:29ClClOOOO1CC3CC3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s8;s4s10;s3s11;s9;s2s12s13;s5s6s10;s3;s7;s7;s9;s9;s14;s14;s14;s4;s17;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8781.inp" -scrdir="/scratch/" chk=000146827.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146827 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 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 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 R27 R28 R29 1 2 3 3 4 4 5 5 6 7 7 7 7 8 8 9 9 9 10 10 11 12 13 14 14 14 17 17 17 11 15 13 17 12 25 16 29 16 8 9 18 19 10 11 14 20 21 12 16 13 15 15 22 23 24 26 27 28 1.7323 1.7312 1.3659 1.4245 1.3656 0.9702 1.3591 0.981 1.2322 1.4983 1.5325 1.0969 1.0963 1.3948 1.3949 1.5204 1.0965 1.096 1.3949 1.4599 1.3949 1.3949 1.3949 1.0947 1.0947 1.0945 1.0943 1.0942 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 13 12 16 8 8 8 9 9 18 7 7 10 7 7 7 14 14 20 8 8 12 1 1 8 4 4 10 3 3 11 9 9 9 22 22 23 2 2 12 5 5 6 3 3 3 26 26 27 3 4 5 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 25 29 9 18 19 18 19 19 10 11 11 14 20 21 20 21 21 12 16 16 8 13 13 10 15 15 11 15 15 22 23 24 23 24 24 12 13 13 6 10 10 26 27 28 27 28 28 116.8953 111.1615 111.8546 112.018 110.7881 111.4043 109.377 110.122 102.7383 119.3805 120.6093 120.0103 111.726 110.2511 110.4972 108.8967 108.823 106.4888 119.9889 120.3676 119.6435 120.3182 119.685 119.9968 119.6208 120.3686 120.0106 120.0376 119.9654 119.997 110.9738 110.9684 110.2782 108.3477 108.0811 108.0874 119.9946 120.0089 119.9965 122.5267 112.2627 125.2106 111.078 111.018 108.1618 109.6338 108.4337 108.4291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 17 17 13 13 13 25 25 29 29 9 9 18 18 19 19 8 8 8 18 18 18 19 19 19 7 7 11 11 7 7 10 10 7 7 7 20 20 20 21 21 21 8 8 16 16 8 8 12 12 1 1 8 8 4 4 10 10 3 3 11 11 3 3 3 3 3 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 17 17 17 12 12 16 16 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 16 16 16 16 13 13 13 13 15 15 15 15 15 15 15 15 11 15 26 27 28 10 15 6 10 10 11 10 11 10 11 14 20 21 14 20 21 14 20 21 12 16 12 16 1 13 1 13 22 23 24 22 23 24 22 23 24 4 15 4 15 5 6 5 6 3 15 3 15 2 13 2 13 2 12 2 12 -90.0007 90.0792 60.5857 -61.6808 179.4729 -0.1168 179.868 -0.1017 179.9594 -90.0044 89.9767 32.4293 -147.5896 146.1408 -33.8781 178.6674 -60.0934 57.3516 55.4342 176.6733 -65.8816 -56.7628 64.4764 -178.0785 179.9872 0.0061 0.006 -179.9752 0.0584 -179.9832 -179.9606 -0.0022 -60.4374 60.0889 179.828 177.5415 -61.9321 57.8069 61.8432 -177.6305 -57.8915 179.9761 -0.0087 -0.0426 179.9726 -90.061 90.002 89.9578 -89.9792 0.0397 179.9598 -179.919 0.0011 0.0858 -179.9771 -179.9295 0.0077 -0.1465 179.9163 179.9333 -0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 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 29 29 29 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= 9045 NPrTT= 44942 LenC2= 8029 LenP2D= 25696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.32D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00300 0.00366 0.00496 0.01094 0.01433 0.01439 0.01832 0.01994 0.02142 0.02174 0.02207 0.02209 0.02227 0.02360 0.02535 0.03698 0.04236 0.04873 0.05121 0.05284 0.05595 0.05607 0.08136 0.09069 0.09476 0.10203 0.10789 0.11949 0.12746 0.13739 0.15665 0.15808 0.15977 0.16025 0.16062 0.16090 0.18007 0.20075 0.21344 0.22009 0.22435 0.22706 0.24228 0.24878 0.24967 0.25094 0.25511 0.26861 0.28289 0.28391 0.29411 0.30492 0.31306 0.32812 0.33552 0.34005 0.34072 0.34147 0.34218 0.34274 0.34301 0.34320 0.34393 0.34515 0.35027 0.37953 0.39286 0.42228 0.43586 0.45146 0.45838 0.47114 0.49038 0.50195 0.51588 0.53343 0.56393 0.68701 0.82676 1.27330 RFO step: Lambda=-2.67941788D-07. 1 2 3 0.00227738 0.00000468 0.00000000 0.00000272 0.00000014 0.00000014 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 R27 R28 R29 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 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.44526 3.40525 2.62855 2.80361 2.58459 1.94896 2.61857 1.88367 2.42710 2.87350 2.94258 2.07774 2.08683 2.72978 2.66282 2.91452 2.09170 2.09009 2.74550 2.77776 2.69392 2.67761 2.66121 2.09026 2.09038 2.08853 2.08881 2.08690 2.07714 2.03350 1.88411 1.87993 1.96322 1.93318 1.89766 1.89359 1.88856 1.88562 2.15965 2.08017 2.04331 1.94624 1.90694 1.90341 1.91756 1.91645 1.87165 2.09878 2.18520 1.99917 2.10329 2.02063 2.15922 2.15336 2.04469 2.08513 2.09049 2.12368 2.06608 1.93731 1.93924 1.93942 1.88133 1.88266 1.88139 2.07553 2.09363 2.11358 2.05196 2.07573 2.15532 1.91728 1.93558 1.83083 1.93227 1.92353 1.92199 -1.83850 1.38678 1.11944 -1.02222 -3.09670 -0.01053 3.12564 0.00943 3.13240 -1.57078 1.55861 0.55165 -2.60215 2.62105 -0.53275 -3.11890 -0.99577 1.04494 1.01948 -3.14057 -1.09986 -1.02227 1.10086 3.14157 -3.12784 0.02140 0.02572 -3.10822 -0.01833 3.13394 3.11186 -0.01906 -1.04296 1.05034 -3.13806 3.12326 -1.06662 1.02816 1.06879 -3.12109 -1.02630 3.11969 -0.01636 -0.02877 3.11836 0.06505 -3.09635 -3.06928 0.05251 0.09338 -3.12916 -3.05843 0.00222 -0.02767 -3.13757 3.10873 -0.00117 -0.04223 3.06734 -3.10127 0.00831 0.00004 0.00002 -0.00002 0.00001 -0.00001 0.00021 -0.00017 -0.00003 0.00008 -0.00001 -0.00003 -0.00001 0.00003 0.00009 0.00001 -0.00001 0.00001 0.00000 0.00012 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00002 0.00005 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00005 0.00008 -0.00002 -0.00001 0.00003 0.00009 -0.00006 -0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00001 0.00005 -0.00002 0.00007 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00004 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00016 0.00013 -0.00005 0.00009 0.00005 0.00041 0.00000 0.00004 0.00004 -0.00007 0.00005 0.00008 -0.00004 0.00006 -0.00003 -0.00005 0.00001 -0.00016 0.00000 0.00016 0.00007 0.00006 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00007 -0.00004 0.00022 -0.00016 0.00027 0.00036 -0.00008 -0.00004 0.00031 -0.00036 -0.00022 -0.00023 0.00025 -0.00002 -0.00008 -0.00035 0.00029 0.00007 0.00000 0.00009 0.00002 -0.00015 0.00012 -0.00013 0.00003 0.00010 -0.00002 0.00013 -0.00011 -0.00031 0.00049 -0.00018 -0.00007 0.00001 0.00006 0.00000 0.00002 -0.00001 -0.00024 0.00004 0.00019 0.00009 0.00009 -0.00018 -0.00022 0.00017 0.00007 -0.00001 0.00001 -0.00001 -0.00328 -0.00332 0.00118 0.00123 0.00112 0.00083 0.00046 -0.00004 -0.00012 0.00044 0.00064 0.00104 0.00124 0.00069 0.00089 -0.00111 -0.00131 -0.00125 -0.00147 -0.00167 -0.00160 -0.00117 -0.00138 -0.00131 0.00029 0.00019 0.00009 0.00000 -0.00035 -0.00010 -0.00017 0.00008 -0.00101 -0.00105 -0.00103 -0.00056 -0.00060 -0.00058 -0.00070 -0.00075 -0.00072 -0.00052 -0.00014 -0.00043 -0.00005 -0.00062 -0.00071 -0.00071 -0.00080 -0.00005 0.00003 -0.00029 -0.00021 -0.00029 0.00036 -0.00064 0.00000 0.00086 0.00020 0.00082 0.00016 0.00002 0.00013 -0.00009 -0.00005 -0.00005 0.00012 -0.00024 -0.00007 0.00008 -0.00001 -0.00010 -0.00004 0.00004 0.00008 0.00001 0.00001 0.00001 0.00008 0.00010 -0.00009 0.00001 -0.00005 0.00005 0.00001 0.00003 0.00001 0.00002 -0.00002 0.00002 0.00028 0.00015 -0.00013 -0.00005 -0.00005 0.00004 -0.00003 0.00003 0.00006 0.00008 -0.00009 0.00000 -0.00003 0.00007 0.00000 0.00005 -0.00001 -0.00008 -0.00005 0.00011 -0.00006 0.00006 -0.00010 0.00003 0.00011 -0.00013 0.00001 -0.00030 0.00034 -0.00004 0.00002 0.00000 -0.00001 -0.00001 0.00004 -0.00004 -0.00018 0.00015 0.00004 -0.00007 0.00021 -0.00014 -0.00013 0.00019 -0.00012 0.00003 0.00002 0.00000 -0.00180 -0.00192 0.00107 0.00099 0.00096 0.00074 0.00056 -0.00015 0.00029 0.00042 -0.00037 0.00032 -0.00048 0.00038 -0.00041 -0.00010 -0.00001 -0.00006 0.00001 0.00010 0.00005 -0.00006 0.00003 -0.00002 -0.00076 -0.00052 0.00002 0.00026 0.00018 0.00072 -0.00056 -0.00002 -0.00068 -0.00068 -0.00074 -0.00078 -0.00078 -0.00083 -0.00071 -0.00071 -0.00076 -0.00001 0.00017 -0.00022 -0.00005 -0.00103 -0.00057 -0.00081 -0.00034 0.00021 0.00034 -0.00031 -0.00017 -0.00025 -0.00020 -0.00042 -0.00037 0.00053 0.00048 0.00042 0.00037 0.00018 0.00026 -0.00014 0.00004 0.00000 0.00052 -0.00024 -0.00003 0.00012 -0.00007 -0.00005 0.00003 0.00001 0.00014 -0.00002 -0.00004 0.00002 -0.00008 0.00010 0.00007 0.00008 0.00001 0.00002 -0.00003 0.00000 -0.00002 -0.00002 -0.00009 -0.00002 0.00051 -0.00001 0.00014 0.00031 -0.00013 0.00000 0.00028 -0.00033 -0.00017 -0.00015 0.00016 -0.00002 -0.00011 -0.00028 0.00029 0.00012 -0.00002 0.00001 -0.00003 -0.00004 0.00007 -0.00007 -0.00007 0.00013 0.00010 0.00000 -0.00010 -0.00061 0.00083 -0.00021 -0.00005 0.00001 0.00004 -0.00001 0.00006 -0.00005 -0.00042 0.00018 0.00022 0.00003 0.00030 -0.00032 -0.00035 0.00036 -0.00005 0.00001 0.00004 -0.00001 -0.00507 -0.00524 0.00225 0.00223 0.00208 0.00157 0.00102 -0.00019 0.00016 0.00087 0.00027 0.00136 0.00076 0.00108 0.00048 -0.00121 -0.00132 -0.00131 -0.00146 -0.00157 -0.00156 -0.00123 -0.00135 -0.00134 -0.00047 -0.00033 0.00011 0.00026 -0.00017 0.00062 -0.00073 0.00006 -0.00170 -0.00174 -0.00176 -0.00134 -0.00138 -0.00141 -0.00142 -0.00146 -0.00148 -0.00053 0.00003 -0.00066 -0.00010 -0.00165 -0.00128 -0.00152 -0.00114 0.00016 0.00037 -0.00060 -0.00038 -0.00053 0.00016 -0.00106 -0.00037 0.00139 0.00068 0.00124 0.00053 3.44543 3.40551 2.62840 2.80365 2.58459 1.94949 2.61833 1.88364 2.42722 2.87343 2.94253 2.07778 2.08684 2.72993 2.66281 2.91448 2.09173 2.09001 2.74560 2.77783 2.69400 2.67762 2.66123 2.09023 2.09038 2.08850 2.08879 2.08682 2.07712 2.03401 1.88410 1.88007 1.96353 1.93305 1.89766 1.89387 1.88823 1.88545 2.15950 2.08033 2.04329 1.94613 1.90666 1.90370 1.91768 1.91643 1.87166 2.09876 2.18516 1.99924 2.10322 2.02056 2.15936 2.15346 2.04469 2.08503 2.08988 2.12451 2.06586 1.93726 1.93925 1.93946 1.88132 1.88272 1.88135 2.07511 2.09382 2.11380 2.05199 2.07604 2.15500 1.91693 1.93594 1.83078 1.93229 1.92357 1.92198 -1.84358 1.38153 1.12169 -1.01999 -3.09462 -0.00896 3.12667 0.00925 3.13256 -1.56991 1.55888 0.55300 -2.60140 2.62213 -0.53227 -3.12011 -0.99709 1.04363 1.01803 3.14104 -1.10142 -1.02350 1.09951 3.14024 -3.12831 0.02107 0.02583 -3.10796 -0.01850 3.13456 3.11113 -0.01900 -1.04466 1.04860 -3.13982 3.12192 -1.06801 1.02675 1.06738 -3.12255 -1.02779 3.11917 -0.01633 -0.02943 3.11826 0.06339 -3.09762 -3.07080 0.05137 0.09353 -3.12879 -3.05903 0.00184 -0.02820 -3.13742 3.10767 -0.00154 -0.04084 3.06802 -3.10003 0.00884 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000034 0.008801 0.002277 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.425833e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 4 5 5 6 7 7 7 7 8 8 9 9 9 10 10 11 12 13 14 14 14 17 17 17 11 15 13 17 12 25 16 29 16 8 9 18 19 10 11 14 20 21 12 16 13 15 15 22 23 24 26 27 28 1.8232 1.802 1.391 1.4836 1.3677 1.0313 1.3857 0.9968 1.2844 1.5206 1.5571 1.0995 1.1043 1.4445 1.4091 1.5423 1.1069 1.106 1.4529 1.4699 1.4256 1.4169 1.4083 1.1061 1.1062 1.1052 1.1053 1.1043 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-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 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 A46 A47 A48 13 12 16 8 8 8 9 9 18 7 7 10 7 7 7 14 14 20 8 8 12 1 1 8 4 4 10 3 3 11 9 9 9 22 22 23 2 2 12 5 5 6 3 3 3 26 26 27 3 4 5 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 25 29 9 18 19 18 19 19 10 11 11 14 20 21 20 21 21 12 16 16 8 13 13 10 15 15 11 15 15 22 23 24 23 24 24 12 13 13 6 10 10 26 27 28 27 28 28 116.5111 107.9515 107.7121 112.4844 110.7629 108.7279 108.4945 108.2063 108.0381 123.7389 119.1847 117.0729 111.5116 109.2596 109.0574 109.8683 109.8042 107.2377 120.2515 125.2029 114.5443 120.5095 115.7734 123.7145 123.3783 117.1519 119.4691 119.7764 121.6777 118.3774 110.9997 111.1101 111.1207 107.7925 107.8686 107.7959 118.9194 119.9564 121.0994 117.5689 118.9309 123.491 109.8519 110.9005 104.8991 110.7111 110.2101 110.1217 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 17 17 13 13 13 25 25 29 29 9 9 18 18 19 19 8 8 8 18 18 18 19 19 19 7 7 11 11 7 7 10 10 7 7 7 20 20 20 21 21 21 8 8 16 16 8 8 12 12 1 1 8 8 4 4 10 10 3 3 11 3 3 3 3 3 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 17 17 17 12 12 16 16 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 16 16 16 16 13 13 13 13 15 15 15 15 15 15 15 11 15 26 27 28 10 15 6 10 10 11 10 11 10 11 14 20 21 14 20 21 14 20 21 12 16 12 16 1 13 1 13 22 23 24 22 23 24 22 23 24 4 15 4 15 5 6 5 6 3 15 3 15 2 13 2 13 2 12 2 -105.3385 79.4565 64.1393 -58.5687 -177.4279 -0.6035 179.0862 0.5406 179.4733 -89.9989 89.3016 31.607 -149.0924 150.1751 -30.5244 -178.6996 -57.0531 59.8709 58.412 180.0585 -63.0175 -58.5716 63.0749 179.9989 -179.2122 1.2261 1.4736 -178.088 -1.0503 179.5614 178.2965 -1.0919 -59.7572 60.18 -179.7976 178.9496 -61.1131 58.9093 61.2374 -178.8253 -58.8029 178.7453 -0.9376 -1.6485 178.6686 3.7268 -177.4076 -175.8569 3.0087 5.35 -179.2876 -175.2352 0.1272 -1.5854 -179.7697 178.1171 -0.0673 -2.4199 175.7459 -177.6897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 267.0212999999998 AuxInfo=1/0/N:14,17,9,7,8,10,11,15,12,13,16,1,2,4,5,6,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:29ClClOOOO1CC3CC3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s8;s4s10;s3s11;s9;s2s12s13;s5s6s10;s3;s7;s7;s9;s9;s14;s14;s14;s4;s17;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.410873 0.000000 2.954202 2.959847 0.000000 5.887552 2.968166 4.785565 0.000000 5.777813 5.759825 6.258278 3.337209 0.000000 5.898048 5.878720 6.405754 3.373764 2.272972 0.000000 3.039280 6.019071 4.905171 4.883913 3.395991 3.427712 0.000000 2.717794 4.520872 3.663505 3.659666 3.196178 3.275657 1.498264 0.000000 3.627347 6.744321 5.599209 5.574424 4.338392 3.533988 1.532536 2.512986 0.000000 4.013793 4.009812 4.155864 2.386084 2.341341 2.392415 2.498159 1.394804 3.331320 0.000000 1.732303 4.009886 2.391449 4.155255 4.429252 4.547061 2.513767 1.394942 3.347255 2.416116 0.000000 4.521977 2.712405 3.662900 1.365585 3.185919 3.265425 3.782971 2.415789 4.557382 1.394865 2.789689 0.000000 2.709259 2.712581 1.365908 3.665743 4.928190 5.061156 3.793441 2.416058 4.569146 2.789956 1.394926 2.416017 0.000000 4.639805 8.235120 6.972399 6.916680 5.124549 4.432784 2.526926 3.860909 1.520409 4.657218 4.694018 5.966657 5.995518 0.000000 4.008012 1.731155 2.390560 2.395143 4.421865 4.539676 4.287926 2.789718 5.065572 2.416157 2.416026 1.394924 1.394903 6.536822 0.000000 5.191689 5.176437 5.615697 2.793057 1.359149 1.232151 2.868255 2.476985 3.498364 1.459856 3.755042 2.468025 4.249793 4.528994 3.749133 0.000000 3.505524 3.511648 1.424533 5.503644 7.232148 6.976569 5.615694 4.462405 5.966172 4.966404 3.226247 4.462172 2.378107 7.342484 3.225934 6.388631 0.000000 4.025330 6.483650 5.718205 4.915235 2.686982 3.091694 1.096899 2.148149 2.160402 2.653170 3.364609 4.021198 4.522430 2.730437 4.783019 2.503966 6.541238 0.000000 2.632542 6.506407 4.969982 5.705870 4.148367 4.495172 1.096341 2.155386 2.169485 3.354054 2.693231 4.523416 4.057895 2.752098 4.803203 3.845148 5.739386 1.713325 0.000000 3.125941 6.627519 5.161542 5.910890 5.193728 4.306302 2.171214 2.771671 1.096464 3.765156 3.155345 4.790103 4.327340 2.143288 5.021997 4.249272 5.319174 3.071545 2.538875 0.000000 4.383856 6.582346 5.884905 5.111481 4.084925 2.754068 2.173952 2.754110 1.095963 3.124246 3.744876 4.286741 4.758147 2.141970 4.981561 3.043894 6.177668 2.540852 3.079923 1.756562 0.000000 5.369622 8.578144 7.579677 6.928456 4.692088 4.157524 2.789974 4.172990 2.168329 4.744606 5.218447 6.117861 6.492317 1.094740 6.873745 4.302910 8.078403 2.540979 3.104564 3.062816 2.500880 0.000000 4.391597 8.613971 7.027408 7.544273 5.692860 5.325625 2.787120 4.184758 2.168234 5.193814 4.808693 6.484720 6.180684 1.094703 6.904002 5.234427 7.436314 3.075717 2.561155 2.502721 3.061640 1.775193 0.000000 5.316475 8.840068 7.590138 7.538293 5.956520 4.914526 3.477128 4.665217 2.159412 5.392862 5.424747 6.638284 6.664287 1.094503 7.192519 5.229590 7.781631 3.740918 3.759036 2.465697 2.464865 1.772045 1.772086 0.000000 6.300219 3.937397 5.572144 0.970232 2.745765 2.724176 4.810199 3.813212 5.445405 2.424871 4.591890 1.939787 4.355257 6.669381 3.210386 2.279131 6.299178 4.654955 5.710131 5.938220 4.886650 6.545052 7.372073 7.280009 0.000000 3.025841 4.338454 2.085197 5.884724 7.267042 6.816076 5.209929 4.269070 5.340861 4.975269 3.076993 4.745859 2.690488 6.642379 3.710324 6.335318 1.094300 6.221950 5.301420 4.560651 5.611983 7.468520 6.706899 6.991688 6.575120 0.000000 4.342672 3.028059 2.084421 5.119172 7.273771 6.826002 6.015869 4.758048 6.274507 4.986502 3.720859 4.277285 2.697288 7.720572 3.082288 6.344641 1.094241 6.884707 6.317122 5.676747 6.296799 8.413081 7.955698 8.098193 5.948912 1.788728 0.000000 4.120465 4.139627 2.048466 6.439387 8.203751 8.052874 6.540878 5.434482 6.923904 5.984512 4.124855 5.438178 3.282512 8.244170 4.129738 7.424229 1.093528 7.476061 6.545824 6.228342 7.204949 9.013062 8.245669 8.681062 7.274728 1.774844 1.774745 0.000000 6.637218 6.615689 7.220690 3.992918 0.980976 2.390289 4.031260 4.051721 4.790771 3.209506 5.343767 4.040326 5.880444 5.369467 5.335137 1.949934 8.156280 3.177167 4.793256 5.739108 4.439588 4.764369 6.005093 6.136908 3.235507 8.155154 8.161561 9.145766 0.000000 0.4614545 0.3313300 0.2098634 -18.78811 -10.06804 -9.99557 -9.98559 -9.96981 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0.48334 0.49093 0.51281 0.51961 0.52964 0.56511 0.56779 0.57072 0.58046 0.58491 0.60161 0.63787 0.64129 0.66816 0.67264 0.67869 0.69008 0.70596 0.71588 0.73119 0.76324 0.77846 0.78716 0.80007 0.81523 0.84771 0.87311 0.88002 0.89524 0.90348 0.91536 0.93188 0.96065 0.97551 0.98544 1.01009 1.02962 1.03838 1.05307 1.07296 1.08671 1.08982 1.10109 1.10380 1.11275 1.12092 1.14664 1.15503 1.17519 1.18618 1.21796 1.25178 1.27135 1.29816 1.46207 1.65109 1.67432 1.69268 1.75466 5.87880 5.88507 5.89807 5.90772 5.92098 5.93917 8.85679 8.92977 22.25785 22.48412 22.52195 22.54536 22.55235 22.57770 22.65511 22.67790 22.68570 22.69576 22.83749 41.44584 41.49933 41.51242 41.55735 217.76971 217.85953 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 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14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|28 H 1S|2S|29 H 1S|2S 0.74382 1.22404 0.97464 1.00918 1.09111 0.91856 1.80392 1.78301 1.80170 0.22656 0.22845 0.22747 0.94585 0.67759 0.90933 0.90819 0.54014 0.93877 0.74382 1.22403 0.97465 1.00947 1.09380 0.91277 1.78725 1.79895 1.80209 0.22812 0.22703 0.22745 0.73165 0.88210 0.91416 0.60614 0.81906 0.94456 1.13217 0.85958 0.93252 0.88749 1.11029 1.26436 1.11088 0.26930 0.37084 0.31925 1.13222 0.85949 0.94781 0.87865 1.13762 1.04339 1.30566 0.31266 0.25853 0.50159 1.13232 0.85937 0.95619 0.86781 1.12770 1.18524 1.15595 0.32442 0.41005 0.34032 1.13252 0.85913 0.97736 0.85553 1.16417 1.08453 1.13498 0.32935 0.36799 0.27778 1.17418 0.81410 0.71968 0.69656 0.87792 0.93174 0.90098 0.11892 0.20691 0.14328 1.17432 0.81379 0.75601 0.33892 0.92573 0.90612 0.78128 -0.24440 -0.32647 0.16297 1.17425 0.81425 0.72677 0.59614 0.88393 0.92090 0.87237 0.09079 0.17246 0.12165 1.17410 0.81382 0.74595 0.38179 0.88617 0.92429 0.89005 -0.06278 -0.09518 0.23783 1.17424 0.81380 0.72855 0.78086 0.95784 0.79082 0.88465 0.43611 0.01259 0.27555 1.17431 0.81383 0.77088 0.24699 0.96326 0.78412 0.83660 -0.14886 0.04480 0.17340 1.17431 0.81384 0.76737 0.18846 0.83062 0.90429 0.84631 -0.10820 -0.31114 0.14164 1.17421 0.81435 0.72672 0.67238 0.88472 0.91503 0.92548 0.14913 0.20677 0.22816 1.17422 0.81389 0.72726 0.77638 0.83027 0.91449 0.89570 0.07764 0.27518 0.27678 1.17451 0.81371 0.80093 0.31751 0.89292 0.78509 0.81431 0.20021 0.23209 0.08279 1.17429 0.81433 0.74794 0.67222 0.95022 0.93906 0.77466 0.18871 0.17246 0.10124 0.51923 0.25701 0.51410 0.23464 0.51786 0.25876 0.51740 0.24167 0.51557 0.27132 0.51533 0.26856 0.51520 0.25672 0.49195 0.12067 0.51785 0.25669 0.51748 0.25339 0.51594 0.24253 0.47694 0.13482 -2.8573 -0.1662 0.3253 2.8806 -107.8624 -107.7478 -116.3583 -9.8257 11.8094 -7.0418 2.7938 2.9083 -5.7021 -9.8257 11.8094 -7.0418 -67.2562 67.1619 3.0542 -48.8236 11.6485 -0.8107 -15.3543 8.2310 -3.3356 3.7976 -3473.2235 -2332.7652 -392.4792 -242.3384 129.7065 -237.1291 -56.7171 -19.0937 -33.1734 -930.6300 -661.5761 -474.2927 -103.7057 43.1102 -30.0931 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 0 0 267.0212999999998 AuxInfo=1/0/N:14,17,9,7,8,10,11,15,12,13,16,1,2,4,5,6,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:29ClClOOOO1CC3CC3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s8;s4s10;s3s11;s9;s2s12s13;s5s6s10;s3;s7;s7;s9;s9;s14;s14;s14;s4;s17;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.529260 0.000000 2.944269 3.062408 0.000000 6.003527 2.934934 4.819810 0.000000 5.632721 6.510560 6.571580 4.207305 0.000000 6.543931 5.325053 6.441736 2.493709 2.284096 0.000000 3.085877 6.197745 4.957809 5.096138 2.798265 4.420564 0.000000 2.813883 4.679042 3.748739 3.783389 2.974191 3.759658 1.520592 0.000000 3.646932 6.961500 5.679278 5.830120 3.222611 5.005639 1.557147 2.558895 0.000000 4.136835 4.134511 4.248267 2.483518 2.459977 2.427719 2.615122 1.444538 3.468442 0.000000 1.823151 4.103374 2.436496 4.184305 4.373510 4.860819 2.527336 1.409105 3.376149 2.434149 0.000000 4.639024 2.779255 3.738717 1.367706 3.734000 2.794108 3.933730 2.512395 4.737316 1.452858 2.817985 0.000000 2.759761 2.786507 1.390967 3.678936 5.208112 5.080704 3.869286 2.499551 4.658005 2.859675 1.425562 2.460122 0.000000 4.607834 8.466051 7.017015 7.241185 4.003327 6.103830 2.562160 3.921301 1.542299 4.838480 4.718731 6.187693 6.077760 0.000000 4.078853 1.801983 2.444441 2.376356 4.930213 4.211029 4.396811 2.877783 5.199013 2.478701 2.433864 1.416929 1.408253 6.686315 0.000000 5.400376 5.228393 5.713163 2.822890 1.385686 1.284367 3.137216 2.587567 3.785569 1.469927 3.825330 2.458804 4.323872 4.916718 3.772025 0.000000 3.717870 3.427028 1.483609 5.480342 7.426188 7.226703 5.867793 4.698846 6.263454 5.137501 3.433170 4.531280 2.445035 7.622056 3.227370 6.559025 0.000000 4.088145 6.693150 5.791968 5.181555 2.162251 4.045417 1.099494 2.169438 2.172505 2.784777 3.389348 4.202000 4.622606 2.772515 4.922653 2.823556 6.793020 0.000000 2.575582 6.593256 4.898791 5.865770 3.808075 5.394796 1.104303 2.147085 2.172259 3.447519 2.637395 4.622860 4.041656 2.771137 4.833334 4.126737 5.882462 1.783342 0.000000 3.111719 6.760384 5.185593 6.060537 4.137380 5.642290 2.187907 2.781705 1.106882 3.835123 3.143979 4.885344 4.347246 2.182716 5.073275 4.448883 5.575310 3.084771 2.517965 0.000000 4.444928 6.860662 6.037824 5.404443 2.702181 4.373154 2.184648 2.800252 1.106029 3.254978 3.797870 4.492158 4.893770 2.181257 5.161019 3.279271 6.530583 2.516051 3.083700 1.781590 0.000000 5.354159 8.857073 7.651504 7.323251 3.612153 5.858395 2.820742 4.243051 2.196564 4.957536 5.256461 6.385009 6.606603 1.106118 7.066467 4.746298 8.376301 2.578115 3.134091 3.107781 2.543033 0.000000 4.310729 8.782686 6.999525 7.824565 4.786769 6.863390 2.825839 4.233763 2.198007 5.360486 4.806876 6.671479 6.214496 1.106181 7.005664 5.623444 7.655278 3.139498 2.580137 2.545317 3.107455 1.787430 0.000000 5.299738 9.104677 7.669300 7.887813 4.688610 6.728993 3.529357 4.746864 2.197400 5.587928 5.474720 6.880654 6.770791 1.105200 7.367619 5.611241 8.100862 3.788299 3.787914 2.530877 2.528797 1.787503 1.786727 0.000000 6.451648 3.965394 5.652435 1.031346 3.588881 1.568219 5.029322 3.930062 5.713850 2.495730 4.640075 1.950335 4.408601 7.022365 3.234970 2.256328 6.356400 4.921082 5.901095 6.110674 5.173971 6.966250 7.692637 7.656751 0.000000 3.354428 4.236931 2.129948 5.868310 7.272564 7.335271 5.551412 4.567851 5.700716 5.179654 3.352876 4.822142 2.766043 6.997130 3.701996 6.559056 1.105349 6.558438 5.561485 4.882549 5.995114 7.840674 7.026306 7.367600 6.645292 0.000000 4.577868 2.806541 2.142349 5.027308 7.482897 6.980747 6.309050 5.008145 6.665158 5.148747 3.921905 4.303595 2.741659 8.109089 3.027899 6.486292 1.104342 7.165789 6.493489 6.036844 6.757113 8.813143 8.274863 8.552189 5.952663 1.817903 0.000000 4.263865 4.065628 2.061034 6.403516 8.427077 8.231688 6.730046 5.619733 7.173712 6.122702 4.279999 5.490819 3.319269 8.463361 4.126842 7.565586 1.099174 7.663309 6.613380 6.450373 7.524500 9.243259 8.391976 8.951592 7.315578 1.808159 1.806359 0.000000 6.629378 7.160462 7.483641 4.605168 0.996794 2.291198 3.756027 3.954830 4.053256 3.280222 5.345295 4.395268 6.105254 4.648677 5.691709 1.937568 8.318272 3.018603 4.738316 5.000311 3.416998 4.096062 5.492240 5.234072 3.811707 8.183150 8.304135 9.333130 0.000000 0.4428330 0.3213469 0.1943816 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= 202 202 202 202 202 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 44942 LenC2= 7975 LenP2D= 25401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.58D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 202 202 202 202 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1645.90675334154 -1645.90778189432 -0.001028552776 -1646.14598663200 -0.238204737677 -1645.60264065573 0.543345976262 -1646.21318335111 -0.610542695379 -1646.26742817151 -0.054244820395 -1646.27180718864 -0.004379017129 -1646.27189936813 -0.000092179496 -1646.27192594795 -0.000026579819 -1646.27192919886 -0.000003250905 -1646.27198061756 -0.000051418699 -1646.27198115385 -0.000000536292 -1646.27198099428 0.000000159571 -1646.27198123927 -0.000000244989 -1646.27198124769 -0.000000008421 -1646.27198124852 -0.000000000832 -1646.27198124862 -0.000000000100 -1646.27198124863 -0.000000000015 -1646.27198124864 -0.000000000005 -1646.27198125 19 1.641695952228e+03 -6.931684701445e+03 2.120277056806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12414614e+00 -6.54042234e-02 1.27982378e-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 28 29 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003141025 -0.037395121 -0.006309854 0.028935982 0.016841174 0.004557026 0.015085261 -0.001667888 -0.028708761 0.024287533 0.017586456 0.003945163 0.003959394 0.005859185 -0.028641745 -0.019631689 0.007706195 0.028461722 -0.006162248 0.000064390 -0.005596962 -0.015258359 -0.011691017 -0.008085654 -0.001312830 -0.002543782 0.003588219 0.015406166 -0.013239436 -0.004330014 -0.005588703 0.024796246 0.004152523 -0.006033377 -0.001237468 -0.000968099 0.000580546 -0.002519445 0.005211258 -0.003076762 -0.002654711 0.001213689 -0.013417312 0.000434181 -0.000545456 0.001479032 -0.005939201 0.001295939 0.009185738 -0.008869920 0.018249414 -0.005057388 0.007425819 0.000508465 0.003692718 -0.007225753 -0.000243677 0.006241538 -0.003390998 0.001672645 0.001347637 0.006692451 0.003029467 -0.005788266 0.003697150 -0.003021844 -0.000671364 -0.005813274 -0.004690957 -0.004095905 -0.002900123 0.005069804 -0.014083118 0.010597302 0.001881629 -0.005720663 -0.005632310 0.004320122 0.001343575 0.005863650 0.006755190 0.003604446 -0.001326239 -0.004021102 -0.012392610 0.006482485 0.001251851 0.037395121 0.010847540 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1646.31219742786 -1646.31222350521 -0.000026077349 -1646.31222252162 0.000000983594 -1646.31222391009 -0.000001388470 -1646.31222393261 -0.000000022524 -1646.31222396125 -0.000000028641 -1646.31222396354 -0.000000002291 -1646.31222396358 -0.000000000038 -1646.31222396357 0.000000000015 -1646.31222396 9 1.640374370392e+03 -6.872364517472e+03 2.091563039981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.715470 -100.714706 -18.839801 -18.799982 -18.796983 -18.796179 -10.070087 -10.008119 -10.002683 -9.980099 -9.979136 -9.959290 -9.958601 -9.956091 -9.904872 -9.899980 -9.886701 -9.194155 -9.193561 -7.020536 -7.019563 -7.006194 -7.005691 -7.005188 -7.004918 -1.051091 -0.994916 -0.982116 -0.955828 -0.831853 -0.803004 -0.772581 -0.730514 -0.712057 -0.680528 -0.663043 -0.627310 -0.609586 -0.576956 -0.559353 -0.530333 -0.499729 -0.496753 -0.475954 -0.462395 -0.444531 -0.434713 -0.421669 -0.412255 -0.407375 -0.403707 -0.402300 -0.383789 -0.378064 -0.370812 -0.368363 -0.343934 -0.335197 -0.329287 -0.321764 -0.309062 -0.306849 -0.303529 -0.299861 -0.287255 -0.278104 -0.275130 -0.273193 -0.261036 -0.245422 -0.233806 -0.211852 -0.112555 -0.055260 -0.047656 -0.024931 -0.006087 0.018858 0.036991 0.077302 0.087842 0.096526 0.108401 0.109929 0.116955 0.122762 0.143463 0.147524 0.154031 0.154871 0.163636 0.164367 0.173805 0.177150 0.184700 0.199783 0.204880 0.210825 0.219229 0.225614 0.230023 0.241557 0.248846 0.257091 0.261407 0.280072 0.281726 0.288209 0.295424 0.308389 0.322801 0.324243 0.330713 0.342839 0.350707 0.362773 0.365391 0.372201 0.383327 0.390317 0.405527 0.405881 0.422733 0.424559 0.431152 0.448558 0.452905 0.463890 0.500193 0.514195 0.517015 0.532188 0.544016 0.548630 0.571985 0.586248 0.612685 0.623349 0.643421 0.653994 0.662193 0.675511 0.691708 0.704306 0.710068 0.749577 0.753258 0.756753 0.782955 0.791190 0.826427 0.840356 0.863092 0.884327 0.895156 0.908487 0.921898 0.939032 0.957884 0.963889 0.998436 1.012336 1.033325 1.036930 1.051728 1.056990 1.082178 1.087296 1.089951 1.102657 1.105233 1.112293 1.138923 1.141613 1.155510 1.176148 1.214299 1.237732 1.246378 1.319196 1.479537 1.594683 1.702154 1.734746 1.764925 5.878882 5.883341 5.899846 5.909651 5.927814 5.940575 8.807379 8.878504 22.240913 22.468591 22.508014 22.543755 22.548119 22.574425 22.646671 22.656604 22.664728 22.682661 22.779721 41.449576 41.517912 41.524510 41.547197 217.707134 217.793135 137.016907 137.016866 29.115515 29.116994 29.115378 29.116948 15.956529 15.955322 15.955323 15.953761 15.954212 15.953987 15.954951 15.958682 15.955946 15.958779 15.957652 21.398605 21.398401 20.478761 20.479103 20.497890 20.497520 20.498913 20.498160 2.475093 2.524574 2.508015 2.866484 1.896213 2.513639 2.361011 1.761186 1.950327 1.925306 1.698106 1.660040 1.878280 1.822726 1.777657 1.399364 1.792450 1.602923 1.753189 1.988502 2.144253 1.358345 1.388267 1.264977 1.723220 1.426320 1.631162 1.421135 1.789348 1.519586 1.684142 1.657068 1.816742 1.521593 1.643900 1.954940 1.732063 1.674713 2.121439 1.381685 2.339439 2.061479 2.226912 2.562569 2.272102 2.011884 1.941713 2.043503 1.963583 2.672296 2.086936 2.749304 1.630422 2.045630 1.852285 1.194939 2.114639 1.718725 1.337443 1.867644 1.255999 1.376119 1.535255 1.692232 1.468243 1.621744 1.635682 0.932582 1.468660 1.916570 1.396621 1.619433 1.500471 1.313204 1.442957 1.479207 1.345806 1.411460 1.822531 1.366347 1.801765 1.567126 1.500780 1.933121 2.216952 1.625517 1.654917 1.569620 2.195312 2.207109 2.373089 2.023488 2.009482 2.080607 2.068026 2.242146 2.178175 1.924207 2.220652 1.878608 2.082345 2.078200 2.311188 2.089629 2.376592 2.472232 2.950806 3.014934 2.199564 2.159920 1.975309 2.552004 2.843078 2.749285 2.565574 2.910796 2.802784 2.894197 2.757087 3.049707 2.494845 2.680056 2.747057 2.564360 3.048529 2.501847 2.588698 2.937367 3.052035 2.833536 2.674952 2.693657 2.966396 2.982101 2.893990 2.834473 3.019921 2.861244 2.856306 2.734002 2.738834 2.884665 2.991853 2.936574 2.708857 2.665855 2.961199 2.908550 3.090724 2.775602 2.788859 3.171409 3.551762 3.390779 2.898206 3.001665 4.997338 5.328747 5.207563 5.188579 16.514919 16.515439 16.580005 16.576496 16.508198 16.508175 34.858933 34.910071 57.408845 57.402615 57.391812 57.412759 57.409954 57.407995 57.393059 57.394018 57.384703 57.393162 57.386378 105.851461 105.846414 105.839787 105.842562 561.930901 562.025190 1.640374370392D+03 PT7618.600S 2017-07-20T13:56:29.000+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 24 25 26 27 28 29 Cl Cl O O O O C C C C C C C C C C C H H H H H H H H H H H H 0.047679 0.072909 -0.256668 -0.377625 -0.359374 -0.183359 -0.584280 0.711741 -0.373515 0.103960 -0.855004 0.340670 0.752490 -0.696943 -0.761821 -0.114090 -0.535138 0.223753 0.251259 0.223384 0.240924 0.213114 0.216108 0.228089 0.387377 0.225455 0.229129 0.241532 0.388241 0.00000 -18.79618 -10.07009 -10.00812 -10.00268 -9.98010 -9.97914 -9.95929 -9.95860 -9.95609 -9.90487 -9.89998 -9.88670 -9.19416 -9.19356 -7.02054 -7.01956 -7.00619 -7.00569 -7.00519 -7.00492 -1.05109 -0.99492 -0.98212 -0.95583 -0.83185 -0.80300 -0.77258 -0.73051 -0.71206 -0.68053 -0.66304 -0.62731 -0.60959 -0.57696 -0.55935 -0.53033 -0.49973 -0.49675 -0.47595 -0.46239 -0.44453 -0.43471 -0.42167 -0.41226 -0.40738 -0.40371 -0.40230 -0.38379 -0.37806 -0.37081 -0.36836 -0.34393 -0.33520 -0.32929 -0.32176 -0.30906 -0.30685 -0.30353 -0.29986 -0.28725 -0.27810 -0.27513 -0.27319 -0.26104 -0.24542 -0.23381 -0.21185 -0.11256 -0.05526 -0.04766 -0.02493 -0.00609 0.01886 0.03699 0.07730 0.08784 0.09653 0.10840 0.10993 0.11696 0.12276 0.14346 0.14752 0.15403 0.15487 0.16364 0.16437 0.17381 0.17715 0.18470 0.19978 0.20488 0.21082 0.21923 0.22561 0.23002 0.24156 0.24885 0.25709 0.26141 0.28007 0.28173 0.28821 0.29542 0.30839 0.32280 0.32424 0.33071 0.34284 0.35071 0.36277 0.36539 0.37220 0.38333 0.39032 0.40553 0.40588 0.42273 0.42456 0.43115 0.44856 0.45290 0.46389 0.50019 0.51420 0.51701 0.53219 0.54402 0.54863 0.57199 0.58625 0.61269 0.62335 0.64342 0.65399 0.66219 0.67551 0.69171 0.70431 0.71007 0.74958 0.75326 0.75675 0.78295 0.79119 0.82643 0.84036 0.86309 0.88433 0.89516 0.90849 0.92190 0.93903 0.95788 0.96389 0.99844 1.01234 1.03333 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7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|28 H 1S|2S|29 H 1S|2S 0.74384 1.22401 0.97486 1.00967 1.09188 0.92376 1.80380 1.78157 1.80196 0.22690 0.22907 0.22777 0.94040 0.65268 0.90883 0.93229 0.56894 0.96189 0.74384 1.22400 0.97489 1.00973 1.09517 0.91701 1.78571 1.79934 1.80211 0.22856 0.22722 0.22765 0.70776 0.88403 0.91201 0.61595 0.85115 0.95678 1.13231 0.85943 0.94184 0.90580 1.09252 1.26238 1.07936 0.26708 0.38540 0.33455 1.13230 0.85940 0.95007 0.89499 1.21246 1.00321 1.24254 0.35848 0.22502 0.48939 1.13235 0.85936 0.95317 0.89504 0.99266 1.19034 1.26853 0.21973 0.40348 0.50878 1.13247 0.85925 0.96142 0.88596 1.28079 1.03421 1.07824 0.47839 0.21684 0.41991 1.17423 0.81413 0.72024 0.70499 0.87164 0.92517 0.88943 0.11035 0.19638 0.14549 1.17442 0.81379 0.75638 0.39608 0.92224 0.88932 0.75335 -0.20745 -0.33350 0.15107 1.17432 0.81426 0.72680 0.61164 0.87522 0.90752 0.86293 0.09397 0.16454 0.13249 1.17421 0.81396 0.73496 0.51313 0.86453 0.89852 0.88047 -0.00726 -0.14745 0.27550 1.17440 0.81380 0.72788 0.81820 0.93677 0.74845 0.87357 0.27795 0.02704 0.27907 1.17442 0.81383 0.77044 0.30938 0.93884 0.80156 0.79149 0.00960 0.01643 0.16999 1.17441 0.81387 0.76932 0.25134 0.83261 0.88939 0.81686 -0.13186 -0.20046 0.15098 1.17426 0.81437 0.72551 0.68511 0.87930 0.90558 0.91687 0.16226 0.20683 0.22466 1.17434 0.81390 0.72607 0.79798 0.79930 0.89839 0.88426 0.06093 0.16979 0.27382 1.17461 0.81377 0.80052 0.25864 0.84088 0.86335 0.73873 0.07842 0.10751 0.17000 1.17439 0.81430 0.74964 0.69270 0.91261 0.95563 0.75281 0.17586 0.18330 0.10167 0.51054 0.24010 0.51057 0.24982 0.51381 0.26751 0.51417 0.26467 0.51089 0.27478 0.51058 0.27267 0.51094 0.26658 0.44084 0.15908 0.51204 0.25767 0.51051 0.25227 0.51262 0.24247 0.46694 0.13702 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 28 29 Cl Cl O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.004125 0.037091 -0.260664 -0.367871 -0.423453 -0.347490 -0.552045 0.684305 -0.363683 -0.000560 -0.677131 0.204022 0.633544 -0.694742 -0.598767 0.153577 -0.512905 0.249360 0.239608 0.218686 0.221165 0.214325 0.216756 0.222474 0.400076 0.230291 0.237220 0.244904 0.396034 0.00000 -1.13943643e+00 -5.69568359e-01 5.96470304e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8962 -1.4477 1.5161 3.5752 -101.8368 -120.4055 -112.9161 -9.2516 6.8175 -5.0135 9.8826 -8.6860 -1.1966 -9.2516 6.8175 -5.0135 -89.3215 14.6924 -0.3721 -34.5292 11.5040 21.4818 -21.6987 11.9585 1.9564 -11.6145 -3510.2899 -2761.3943 -293.4218 -342.7212 4.8054 -161.5888 -76.6065 -84.6057 -65.0296 -1026.3152 -675.6310 -491.2707 -68.4965 -7.9577 -50.5641 0 -1646.312224 9.478E-9 6.348E-5 7.3474968,-6.4578253,-0.8896714,-6.8783711,5.0686166,-3.7273908 C01 [X(C11H12Cl2O4)] -1.1394364 -0.5695684 0.5964703 @ -0.000003782 -0.000043164 -0.000004417 0.000012244 0.000018355 -0.000002286 -0.000052280 -0.000041359 -0.000000940 0.000222661 -0.000118803 -0.000054602 0.000129036 0.000140879 -0.000011520 0.000016846 0.000075393 -0.000002570 -0.000008108 0.000012406 0.000101608 -0.000045339 -0.000071597 -0.000049233 -0.000004964 -0.000002643 -0.000037383 0.000006909 0.000086192 -0.000077670 0.000016483 0.000060370 0.000018810 0.000078329 0.000090178 0.000049801 0.000070825 0.000003873 -0.000017938 -0.000007278 0.000031263 0.000001751 -0.000067181 -0.000050372 0.000014979 -0.000239312 -0.000235587 0.000050216 0.000017609 0.000021800 0.000012237 0.000016173 -0.000014547 -0.000012015 0.000005026 -0.000027584 -0.000017514 0.000008120 0.000007722 0.000010474 -0.000003696 0.000000009 0.000008081 0.000000822 0.000002687 0.000010531 -0.000005281 0.000000169 -0.000006798 0.000009100 -0.000014814 0.000000130 -0.000181018 0.000106338 0.000026307 -0.000005062 -0.000005190 -0.000004599 -0.000000409 -0.000004032 0.000001406 0.000002820 0.000002219 -0.000000919 0.000010705 -0.000030160 -0.000005929 267.0212999999998 AuxInfo=1/0/N:14,17,9,7,8,10,11,15,12,13,16,1,2,4,5,6,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:29ClClOOOO1CC3CC3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s8;s4s10;s3s11;s9;s2s12s13;s5s6s10;s3;s7;s7;s9;s9;s14;s14;s14;s4;s17;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000146827 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H12Cl2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.0212999999998 0 1 AuxInfo=1/0/N:14,17,9,7,8,10,11,15,12,13,16,1,2,4,5,6,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:29ClClOOOO1CC3CC3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s8;s4s10;s3s11;s9;s2s12s13;s5s6s10;s3;s7;s7;s9;s9;s14;s14;s14;s4;s17;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27852.inp" -scrdir="/scratch/" chk=000146827-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 000146827 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 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 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| 0.000317 0.000088 0.059541 0.017753 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.706352e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1494.1148486903 210 480 210 72 72 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 29 29 29 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 0 0 267.0212999999998 AuxInfo=1/0/N:14,17,9,7,8,10,11,15,12,13,16,1,2,4,5,6,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:29ClClOOOO1CC3CC3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s8;s4s10;s3s11;s9;s2s12s13;s5s6s10;s3;s7;s7;s9;s9;s14;s14;s14;s4;s17;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.529261 0.000000 2.944269 3.062408 0.000000 6.003528 2.934933 4.819810 0.000000 5.632722 6.510560 6.571580 4.207306 0.000000 6.543932 5.325053 6.441737 2.493710 2.284097 0.000000 3.085878 6.197745 4.957810 5.096138 2.798265 4.420564 0.000000 2.813883 4.679042 3.748739 3.783390 2.974191 3.759659 1.520593 0.000000 3.646932 6.961500 5.679278 5.830120 3.222611 5.005639 1.557146 2.558894 0.000000 4.136835 4.134511 4.248267 2.483518 2.459977 2.427720 2.615122 1.444538 3.468442 0.000000 1.823151 4.103374 2.436496 4.184306 4.373510 4.860820 2.527337 1.409105 3.376149 2.434149 0.000000 4.639024 2.779254 3.738717 1.367707 3.734000 2.794109 3.933730 2.512395 4.737315 1.452858 2.817984 0.000000 2.759761 2.786507 1.390968 3.678936 5.208112 5.080704 3.869286 2.499551 4.658004 2.859675 1.425562 2.460122 0.000000 4.607834 8.466051 7.017015 7.241186 4.003327 6.103831 2.562160 3.921301 1.542300 4.838480 4.718731 6.187693 6.077760 0.000000 4.078853 1.801983 2.444440 2.376357 4.930214 4.211030 4.396811 2.877783 5.199012 2.478701 2.433863 1.416929 1.408252 6.686316 0.000000 5.400376 5.228393 5.713163 2.822891 1.385686 1.284368 3.137215 2.587567 3.785569 1.469927 3.825330 2.458804 4.323871 4.916718 3.772025 0.000000 3.717869 3.427028 1.483608 5.480341 7.426188 7.226703 5.867793 4.698845 6.263453 5.137501 3.433169 4.531280 2.445035 7.622056 3.227369 6.559024 0.000000 4.088145 6.693150 5.791968 5.181556 2.162252 4.045418 1.099493 2.169438 2.172505 2.784776 3.389348 4.201999 4.622605 2.772515 4.922653 2.823556 6.793019 0.000000 2.575582 6.593256 4.898791 5.865770 3.808075 5.394796 1.104303 2.147085 2.172259 3.447518 2.637395 4.622859 4.041656 2.771137 4.833334 4.126737 5.882461 1.783342 0.000000 3.111720 6.760384 5.185594 6.060537 4.137379 5.642290 2.187906 2.781704 1.106881 3.835123 3.143979 4.885344 4.347246 2.182716 5.073275 4.448882 5.575310 3.084770 2.517964 0.000000 4.444928 6.860661 6.037824 5.404444 2.702181 4.373154 2.184648 2.800251 1.106029 3.254978 3.797870 4.492157 4.893770 2.181257 5.161019 3.279271 6.530582 2.516051 3.083700 1.781590 0.000000 5.354160 8.857073 7.651505 7.323251 3.612153 5.858395 2.820742 4.243051 2.196564 4.957536 5.256462 6.385009 6.606603 1.106118 7.066467 4.746298 8.376301 2.578115 3.134091 3.107780 2.543034 0.000000 4.310730 8.782686 6.999526 7.824566 4.786769 6.863391 2.825839 4.233763 2.198008 5.360486 4.806877 6.671479 6.214496 1.106181 7.005664 5.623444 7.655278 3.139497 2.580137 2.545317 3.107456 1.787431 0.000000 5.299738 9.104677 7.669300 7.887813 4.688610 6.728993 3.529356 4.746863 2.197400 5.587927 5.474720 6.880653 6.770791 1.105200 7.367619 5.611240 8.100861 3.788298 3.787914 2.530877 2.528796 1.787502 1.786727 0.000000 6.451648 3.965393 5.652435 1.031345 3.588881 1.568219 5.029322 3.930063 5.713850 2.495730 4.640075 1.950335 4.408600 7.022366 3.234970 2.256329 6.356399 4.921082 5.901095 6.110673 5.173972 6.966250 7.692638 7.656750 0.000000 3.354428 4.236931 2.129948 5.868310 7.272564 7.335271 5.551412 4.567850 5.700716 5.179654 3.352876 4.822142 2.766042 6.997131 3.701996 6.559056 1.105348 6.558437 5.561485 4.882550 5.995113 7.840675 7.026307 7.367600 6.645291 0.000000 4.577868 2.806542 2.142349 5.027308 7.482898 6.980748 6.309050 5.008145 6.665158 5.148747 3.921905 4.303595 2.741659 8.109089 3.027899 6.486292 1.104342 7.165789 6.493489 6.036844 6.757113 8.813144 8.274863 8.552189 5.952663 1.817902 0.000000 4.263865 4.065629 2.061035 6.403517 8.427078 8.231689 6.730047 5.619733 7.173712 6.122702 4.279999 5.490819 3.319270 8.463362 4.126842 7.565586 1.099175 7.663309 6.613380 6.450373 7.524500 9.243259 8.391976 8.951592 7.315578 1.808159 1.806359 0.000000 6.629378 7.160461 7.483641 4.605167 0.996794 2.291198 3.756027 3.954830 4.053256 3.280222 5.345295 4.395268 6.105253 4.648678 5.691709 1.937567 8.318271 3.018604 4.738317 5.000311 3.416999 4.096063 5.492241 5.234072 3.811707 8.183150 8.304135 9.333130 0.000000 C11H12Cl2O4 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 0 0 267.0212999999998 AuxInfo=1/0/N:14,17,9,7,8,10,11,15,12,13,16,1,2,4,5,6,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:29ClClOOOO1CC3CC3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s8;s4s10;s3s11;s9;s2s12s13;s5s6s10;s3;s7;s7;s9;s9;s14;s14;s14;s4;s17;s17;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4428329 0.3213469 0.1943816 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= 9045 NPrTT= 44942 LenC2= 7975 LenP2D= 25401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.58D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 202 202 202 202 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1645.98343815276 -1645.97019807195 0.013240080808 -1646.21278599900 -0.242587927055 -1646.11054294309 0.102243055911 -1646.30177326800 -0.191230324911 -1646.31111277910 -0.009339511100 -1646.31197001758 -0.000857238473 -1646.31215656426 -0.000186546687 -1646.31217024830 -0.000013684040 -1646.31217089885 -0.000000650544 -1646.31219846249 -0.000027563641 -1646.31219871131 -0.000000248816 -1646.31219848619 0.000000225112 -1646.31219878812 -0.000000301923 -1646.31219879469 -0.000000006571 -1646.31219879513 -0.000000000440 -1646.31219879525 -0.000000000118 -1646.31219879525 -0.000000000006 -1646.31219879527 -0.000000000020 -1646.31219880 19 1.640374291662e+03 -6.872364199690e+03 2.091562860542e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 402653184 MDV= 157066323 LenX= 157066323 LenY= 157021782 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138706. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.10D-14 1.11D-09 XBig12= 4.72D+02 1.38D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.10D-14 1.11D-09 XBig12= 1.68D+02 1.94D+00. 87 vectors produced by pass 2 Test12= 1.10D-14 1.11D-09 XBig12= 1.13D+00 1.61D-01. 87 vectors produced by pass 3 Test12= 1.10D-14 1.11D-09 XBig12= 1.05D-03 4.04D-03. 67 vectors produced by pass 4 Test12= 1.10D-14 1.11D-09 XBig12= 2.09D-07 4.75D-05. 12 vectors produced by pass 5 Test12= 1.10D-14 1.11D-09 XBig12= 3.29D-11 5.78D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.11D-09 XBig12= 8.97D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 429 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.307 -5.431 194.048 5.231 2.630 82.067 384.558 -5.092 403.979 14.625 20.556 130.497 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1758.900S 2017-07-20T14:08:47.000+02:00 -100.71546 -100.71472 -18.83979 -18.79999 -18.79698 -18.79617 -10.07008 -10.00813 -10.00268 -9.98010 -9.97914 -9.95929 -9.95860 -9.95609 -9.90488 -9.89999 -9.88671 -9.19415 -9.19358 -7.02053 -7.01958 -7.00619 -7.00571 -7.00518 -7.00493 -1.05109 -0.99491 -0.98212 -0.95582 -0.83186 -0.80300 -0.77258 -0.73052 -0.71206 -0.68053 -0.66304 -0.62731 -0.60959 -0.57695 -0.55935 -0.53034 -0.49973 -0.49675 -0.47595 -0.46239 -0.44453 -0.43471 -0.42167 -0.41226 -0.40738 -0.40371 -0.40230 -0.38379 -0.37807 -0.37081 -0.36836 -0.34393 -0.33520 -0.32929 -0.32176 -0.30906 -0.30685 -0.30353 -0.29986 -0.28726 -0.27811 -0.27513 -0.27318 -0.26103 -0.24542 -0.23381 -0.21186 -0.11256 -0.05526 -0.04766 -0.02493 -0.00609 0.01886 0.03699 0.07731 0.08784 0.09653 0.10840 0.10992 0.11696 0.12277 0.14346 0.14753 0.15403 0.15487 0.16363 0.16435 0.17380 0.17715 0.18470 0.19979 0.20486 0.21082 0.21922 0.22557 0.23002 0.24154 0.24885 0.25708 0.26139 0.28009 0.28175 0.28820 0.29543 0.30838 0.32279 0.32424 0.33072 0.34285 0.35069 0.36274 0.36541 0.37224 0.38333 0.39031 0.40554 0.40592 0.42273 0.42456 0.43115 0.44858 0.45290 0.46387 0.50018 0.51419 0.51702 0.53219 0.54402 0.54865 0.57199 0.58623 0.61269 0.62336 0.64342 0.65398 0.66217 0.67551 0.69170 0.70432 0.71006 0.74959 0.75324 0.75674 0.78296 0.79119 0.82641 0.84034 0.86308 0.88432 0.89517 0.90846 0.92188 0.93903 0.95790 0.96388 0.99841 1.01232 1.03331 1.03692 1.05172 1.05699 1.08218 1.08730 1.08995 1.10265 1.10523 1.11225 1.13889 1.14160 1.15549 1.17613 1.21428 1.23769 1.24638 1.31919 1.47955 1.59469 1.70215 1.73477 1.76495 5.87889 5.88336 5.89986 5.90966 5.92782 5.94060 8.80738 8.87850 22.24091 22.46859 22.50802 22.54375 22.54811 22.57442 22.64666 22.65660 22.66472 22.68266 22.77972 41.44958 41.51791 41.52452 41.54719 217.70713 217.79313 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 28 29 Cl Cl O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.004232 0.037155 -0.260643 -0.367874 -0.423448 -0.347511 -0.552150 0.684273 -0.363705 -0.000595 -0.676983 0.204118 0.633528 -0.694689 -0.598883 0.153676 -0.512946 0.249404 0.239609 0.218706 0.221159 0.214311 0.216739 0.222468 0.400061 0.230304 0.237222 0.244910 0.396017 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O O O C C C C C C C C C C C -0.004232 0.037155 -0.260643 0.032187 -0.027431 -0.347511 -0.063137 0.684273 0.076160 -0.000595 -0.676983 0.204118 0.633528 -0.041171 -0.598883 0.153676 0.199490 0.00000 -1.19512391e+00 -3.04570438e-01 6.76395837e-01 2.13307188e+02 -5.43098706e+00 1.94047634e+02 5.23085188e+00 2.62951527e+00 8.20665195e+01 -7.2659 -2.5290 -0.0022 -0.0014 0.0005 4.6574 35.8180 43.5640 54.6633 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 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|A|A|A|A|A|A 35.8045 43.4820 54.6561 58.9841 74.9198 110.1818 117.5098 136.8588 140.5591 182.0107 191.0831 211.0672 232.1179 261.9021 276.5619 284.2821 322.0592 343.3736 351.0298 366.2825 386.7262 392.7675 426.4095 451.3503 579.7649 587.7126 610.7238 660.5175 669.6083 678.3953 721.7576 734.9102 749.6980 777.6658 823.8526 880.5440 886.0607 900.3151 903.1829 1019.5769 1045.3040 1058.0079 1062.9045 1089.5661 1107.0858 1110.8599 1151.7717 1158.9334 1231.1659 1266.1687 1281.3963 1288.6342 1311.9453 1332.8971 1357.3443 1370.5154 1389.2231 1397.6197 1420.4474 1445.0947 1461.8113 1468.1725 1470.5151 1476.3073 1477.8633 1488.4907 1528.3866 1550.5929 1622.1451 2850.0023 2975.1567 2983.3290 2993.0642 3025.9990 3042.8538 3074.3293 3076.2546 3083.5487 3105.9627 3138.6314 3498.8342 4.6335 3.5398 3.4529 5.3039 5.9106 1.8437 8.8338 6.5324 1.0789 4.6268 17.1697 10.0798 1.1674 6.0382 4.1691 6.5167 9.3799 13.1784 6.9810 8.9610 2.9074 6.7569 6.7513 7.1246 4.0247 1.8021 3.5589 4.5269 4.8523 5.5255 8.4525 8.9405 1.2168 4.9159 9.9586 1.7052 1.5744 1.0918 5.5057 6.2565 4.3093 3.4137 4.7310 2.1190 1.2731 1.6710 1.4102 2.3454 1.4402 2.5989 1.3052 1.1536 6.5840 1.4246 5.0446 4.1412 1.2178 3.4010 3.1367 1.4184 1.0531 1.0544 1.0811 1.0438 1.0982 1.0992 4.6450 7.1572 3.5011 1.0709 1.0353 1.0305 1.0596 1.0673 1.0967 1.1007 1.0993 1.1055 1.0988 1.1024 1.0635 0.0035 0.0039 0.0061 0.0109 0.0195 0.0132 0.0719 0.0721 0.0126 0.0903 0.3694 0.2646 0.0371 0.2440 0.1879 0.3103 0.5732 0.9155 0.5068 0.7083 0.2562 0.6141 0.7233 0.8551 0.7971 0.3667 0.7821 1.1636 1.2818 1.4983 2.5943 2.8450 0.4030 1.7516 3.9824 0.7790 0.7283 0.5214 2.6461 3.8319 2.7742 2.2514 3.1491 1.4822 0.9194 1.2149 1.1022 1.8560 1.2862 2.4549 1.2627 1.1287 6.6768 1.4912 5.4760 4.5829 1.3848 3.9141 3.7289 1.7452 1.3259 1.3391 1.3773 1.3403 1.4132 1.4349 6.3930 10.1388 5.4279 5.1250 5.3995 5.4039 5.5927 5.7580 5.9827 6.1293 6.1292 6.1929 6.2454 6.3981 7.6709 1.1245 3.1835 2.8087 1.0688 1.6823 0.0965 0.2843 0.2306 0.4318 5.8766 0.1302 0.1214 0.0247 1.9035 3.0479 2.5911 0.6474 0.6076 2.0856 0.6161 1.4214 4.6201 6.2987 2.3294 30.9606 91.8560 67.5217 29.0549 11.2927 2.8942 83.2970 14.3839 11.4239 14.4659 11.5967 9.7722 1.3980 155.4665 40.6541 14.4431 51.5015 8.8807 122.0760 38.3606 16.1096 15.8974 9.9804 373.4182 2.4111 162.8391 18.7646 7.7564 103.9842 3.8540 52.6246 250.1766 12.2658 63.7357 162.0528 16.3212 11.7248 17.2670 2.6444 10.1705 0.1639 19.0020 65.0854 84.3440 220.0156 351.1542 43.0019 57.1126 16.9593 16.2833 4.2571 43.6995 47.2536 22.8123 9.9958 17.9122 79.8733 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.01 0.06 0.02 -0.01 -0.11 -0.04 -0.05 0.09 0.03 0.00 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