Gaussian 09 GINC-KIMIK2022 CBGUSER 000252387 EM64L-G09RevD.01 7-Feb-2018 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 286.9876699999999 0 1 AuxInfo=1/0/N:12,13,11,9,8,6,7,10,1,5,3,2,4/E:(1,2)/rA:26IOOOOCCCCCCCCHHHHHHHHHHHHH/rB:;;;;s2;s3s4s6;s5s6;s3s8;s2s4;s1s9;s10;s10;s6;s7;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14083.inp" -scrdir="/scratch/" chk=000252387.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252387 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 26 127 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 0 1 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 (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 1 2 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 11 6 10 7 9 7 10 8 26 7 8 14 15 9 16 11 17 12 13 18 19 20 21 22 23 24 25 2.1501 1.4295 1.4648 1.4208 1.4538 1.4285 1.4474 1.4284 0.9813 1.5518 1.5487 1.1047 1.1028 1.5549 1.1093 1.5134 1.1187 1.5147 1.5138 1.1005 1.1127 1.0977 1.0968 1.1049 1.0993 1.0962 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 6 7 7 8 2 2 2 7 7 8 3 3 3 4 4 6 5 5 5 6 6 9 3 3 3 8 8 11 2 2 2 4 4 12 1 1 1 9 9 18 10 10 10 20 20 21 10 10 10 23 23 24 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 9 10 26 7 8 14 8 14 14 4 6 15 6 15 15 6 9 16 9 16 16 8 11 17 11 17 17 4 12 13 12 13 13 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 110.6806 112.6993 112.1526 110.5316 105.6495 109.5885 106.3314 105.4224 116.0056 113.504 109.7533 108.2704 105.7145 104.9296 106.2645 121.6083 110.4228 104.6222 110.1231 106.0888 111.0525 114.2841 106.9308 108.8264 103.9585 112.5443 110.7303 113.2762 104.8814 109.7349 107.3188 110.2547 108.1728 115.8741 112.4555 105.6869 106.1247 112.4225 110.865 108.9505 111.6023 111.1722 111.1445 108.0188 106.372 108.3311 111.0324 111.8497 110.7686 107.3407 107.145 108.515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 10 10 10 6 6 6 9 9 9 7 7 7 10 10 10 7 7 7 26 26 26 2 2 2 8 8 8 14 14 14 2 2 2 7 7 7 14 14 14 5 5 5 6 6 6 16 16 16 3 3 3 8 8 8 17 17 17 2 2 2 4 4 4 13 13 13 2 2 2 4 4 4 12 12 12 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 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 10 10 10 10 10 10 10 10 10 10 6 6 6 10 10 10 7 7 7 9 9 9 7 7 7 10 10 10 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 8 14 4 12 13 4 6 15 8 11 17 3 6 15 2 12 13 6 9 16 3 4 15 3 4 15 3 4 15 5 9 16 5 9 16 5 9 16 3 11 17 3 11 17 3 11 17 1 18 19 1 18 19 1 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 -11.6275 101.503 -135.4462 13.5985 -104.8188 128.4896 105.7477 -8.258 -140.0366 6.7853 -115.0317 123.9744 -112.7494 3.3856 133.3881 -10.2459 107.8192 -124.5399 -77.799 168.4503 45.203 122.1799 5.0265 -115.2672 6.1745 -110.9789 128.7275 -120.331 122.5156 2.222 131.7729 -115.4124 9.314 -114.9495 -2.1347 122.5917 13.0724 125.8871 -109.3865 114.3076 -126.2467 1.6754 -2.473 116.9727 -115.1051 -125.1764 -5.7307 122.1914 -72.7901 168.0642 45.8392 168.8724 49.7267 -72.4983 42.3035 -76.8422 160.9328 -158.3535 -37.6799 83.0786 86.6092 -152.7172 -31.9587 -36.652 84.0216 -155.2198 -42.8152 77.0673 -161.7362 69.8594 -170.258 -49.0616 -165.7956 -45.9131 75.2834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 5356 NPrTT= 26632 LenC2= 5193 LenP2D= 18140. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 2.69D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00305 0.00321 0.00498 0.00581 0.01301 0.01492 0.03373 0.03644 0.04408 0.04562 0.04901 0.05345 0.05399 0.05584 0.05620 0.05791 0.05826 0.05846 0.05886 0.05937 0.06112 0.06372 0.07516 0.08023 0.09313 0.09625 0.09726 0.10915 0.12763 0.12898 0.14549 0.15595 0.15693 0.15842 0.15935 0.16034 0.16059 0.16086 0.16130 0.16314 0.16746 0.19483 0.21735 0.22553 0.22729 0.23982 0.26951 0.27763 0.31010 0.31337 0.31801 0.32335 0.32598 0.32805 0.33184 0.33374 0.33574 0.33651 0.33812 0.33877 0.33924 0.34056 0.34138 0.34588 0.35124 0.36723 0.37941 0.39558 0.43262 0.45812 0.51174 RFO step: Lambda=-1.81331709D-07. 1 2 3 0.00226932 0.00000400 0.00000000 0.00000400 0.00000335 0.00000335 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 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 A49 A50 A51 A52 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 4.18264 2.77547 2.82838 2.81275 2.79358 2.70661 2.82390 2.75642 1.87038 2.95928 2.93823 2.08502 2.08317 2.93597 2.09641 2.86750 2.09748 2.90084 2.87896 2.07895 2.07995 2.08525 2.08602 2.08210 2.08115 2.08473 2.08442 1.89647 1.85272 1.89154 1.91387 1.83387 1.98422 1.88737 1.84586 1.98000 1.93228 1.95724 1.84042 1.90539 1.85371 1.87399 2.03463 2.00177 1.87562 1.95105 1.80360 1.88850 1.93824 1.82062 1.92095 1.93088 1.97439 1.87913 1.93462 1.81194 1.94107 1.88843 1.93234 1.88423 1.99578 1.97406 1.82886 1.83174 1.92718 1.95228 1.94457 1.91310 1.91790 1.93505 1.89904 1.88135 1.91672 1.91766 1.91913 1.92096 1.90337 1.90400 1.89844 -0.19351 1.81659 -2.31330 0.42170 -1.65684 2.42054 2.53162 0.52173 -1.67700 -0.69713 -2.82027 1.31895 -1.61293 0.38885 2.57729 -0.50407 1.58044 -2.50590 -1.30524 2.98374 0.85279 1.96077 -0.11930 -2.20573 -0.14326 -2.22333 1.97343 -2.26435 1.93877 -0.14766 1.98186 -2.26543 -0.20918 -2.29832 -0.26243 1.79382 -0.14673 1.88916 -2.33777 2.70552 -1.49027 0.65346 0.58238 2.66977 -1.46968 -1.43877 0.64863 2.79236 -1.24101 2.99912 0.82289 3.01338 0.97033 -1.20590 0.90076 -1.14229 2.96466 -3.11978 -1.03363 1.08849 1.15842 -3.03862 -0.91650 -0.97448 1.11167 -3.04941 -0.96774 1.12736 -3.06475 0.98296 3.07805 -1.11406 -3.14128 -1.04619 1.04488 0.00000 -0.00004 -0.00011 0.00002 -0.00003 -0.00002 0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00004 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00005 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00003 -0.00002 -0.00003 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00003 -0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00056 0.00016 0.00012 0.00017 -0.00031 0.00009 0.00000 -0.00013 -0.00003 0.00006 0.00018 -0.00006 -0.00006 0.00009 0.00000 0.00002 0.00004 -0.00018 -0.00006 0.00003 -0.00003 0.00006 0.00001 -0.00009 0.00001 -0.00001 0.00004 -0.00053 -0.00005 -0.00020 0.00016 0.00000 0.00065 -0.00062 -0.00006 0.00043 -0.00033 -0.00010 -0.00007 -0.00001 0.00004 0.00007 0.00005 -0.00036 0.00022 0.00020 -0.00035 0.00018 0.00007 -0.00015 0.00017 0.00018 0.00019 -0.00017 -0.00022 -0.00010 0.00061 -0.00024 -0.00026 0.00018 -0.00019 0.00016 0.00025 0.00020 -0.00016 -0.00021 -0.00019 -0.00045 0.00036 0.00033 0.00002 -0.00017 -0.00011 -0.00001 0.00014 -0.00017 0.00002 -0.00005 0.00007 -0.00271 -0.00245 -0.00289 0.00244 0.00250 0.00249 -0.00031 -0.00027 -0.00029 -0.00073 -0.00096 -0.00092 -0.00046 -0.00056 -0.00043 -0.00113 -0.00060 -0.00088 -0.00027 0.00022 -0.00015 0.00188 0.00201 0.00186 0.00116 0.00129 0.00114 0.00136 0.00149 0.00134 -0.00164 -0.00177 -0.00178 -0.00135 -0.00148 -0.00149 -0.00106 -0.00119 -0.00120 0.00089 0.00111 0.00084 0.00139 0.00161 0.00133 0.00133 0.00155 0.00128 -0.00091 -0.00122 -0.00070 -0.00095 -0.00126 -0.00074 -0.00071 -0.00102 -0.00050 -0.00193 -0.00196 -0.00163 -0.00201 -0.00204 -0.00171 -0.00191 -0.00194 -0.00161 0.00248 0.00259 0.00266 0.00234 0.00244 0.00251 0.00201 0.00212 0.00218 0.00025 -0.00005 -0.00034 0.00012 0.00009 0.00001 0.00015 0.00003 0.00003 -0.00004 -0.00011 0.00000 0.00001 -0.00002 0.00001 0.00007 0.00000 0.00012 0.00007 0.00000 0.00002 -0.00002 -0.00004 0.00006 -0.00004 0.00001 -0.00004 -0.00010 0.00018 0.00006 -0.00006 0.00010 0.00019 0.00003 0.00004 -0.00014 -0.00019 0.00024 0.00021 -0.00030 -0.00010 -0.00003 0.00001 -0.00006 0.00008 -0.00016 0.00009 0.00016 -0.00009 0.00018 -0.00006 -0.00017 0.00003 0.00001 0.00001 -0.00005 -0.00010 0.00017 0.00021 -0.00019 -0.00004 -0.00027 0.00007 -0.00015 0.00011 0.00017 0.00006 0.00022 -0.00021 0.00002 -0.00002 -0.00013 0.00012 0.00002 0.00019 -0.00025 0.00006 0.00004 -0.00005 -0.00110 -0.00089 -0.00100 0.00074 0.00057 0.00056 -0.00116 -0.00128 -0.00125 0.00099 0.00088 0.00102 -0.00093 -0.00062 -0.00068 -0.00008 -0.00012 -0.00017 0.00002 -0.00010 0.00006 0.00136 0.00103 0.00113 0.00108 0.00075 0.00085 0.00138 0.00105 0.00115 -0.00087 -0.00075 -0.00074 -0.00063 -0.00051 -0.00050 -0.00089 -0.00077 -0.00076 -0.00022 -0.00016 -0.00012 -0.00024 -0.00017 -0.00013 -0.00043 -0.00037 -0.00032 0.00009 0.00011 -0.00017 -0.00012 -0.00010 -0.00038 -0.00016 -0.00014 -0.00042 0.00134 0.00131 0.00134 0.00133 0.00131 0.00134 0.00145 0.00143 0.00146 0.00224 0.00244 0.00234 0.00217 0.00237 0.00227 0.00227 0.00247 0.00236 -0.00031 0.00011 -0.00022 0.00029 -0.00023 0.00009 0.00014 -0.00010 0.00000 0.00002 0.00007 -0.00005 -0.00005 0.00007 0.00001 0.00010 0.00004 -0.00006 0.00000 0.00003 -0.00001 0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00061 0.00013 -0.00013 0.00010 0.00011 0.00083 -0.00059 -0.00002 0.00028 -0.00053 0.00012 0.00015 -0.00031 -0.00005 0.00004 0.00006 -0.00042 0.00030 0.00004 -0.00026 0.00034 -0.00002 0.00003 0.00012 0.00001 0.00022 -0.00016 -0.00021 -0.00016 0.00052 -0.00008 -0.00005 -0.00001 -0.00023 -0.00011 0.00032 0.00005 -0.00005 -0.00004 -0.00014 -0.00023 0.00015 0.00035 0.00000 -0.00030 0.00002 0.00001 0.00033 -0.00042 0.00008 0.00000 0.00002 -0.00380 -0.00334 -0.00389 0.00318 0.00307 0.00306 -0.00147 -0.00156 -0.00154 0.00026 -0.00009 0.00009 -0.00139 -0.00118 -0.00111 -0.00122 -0.00072 -0.00105 -0.00024 0.00011 -0.00009 0.00324 0.00304 0.00299 0.00224 0.00205 0.00199 0.00274 0.00254 0.00249 -0.00252 -0.00253 -0.00253 -0.00198 -0.00199 -0.00199 -0.00195 -0.00196 -0.00196 0.00067 0.00095 0.00072 0.00115 0.00143 0.00120 0.00090 0.00118 0.00095 -0.00082 -0.00111 -0.00087 -0.00107 -0.00137 -0.00112 -0.00087 -0.00116 -0.00092 -0.00059 -0.00064 -0.00028 -0.00068 -0.00073 -0.00037 -0.00046 -0.00051 -0.00015 0.00473 0.00503 0.00499 0.00451 0.00481 0.00477 0.00428 0.00458 0.00454 4.18234 2.77558 2.82816 2.81304 2.79336 2.70671 2.82404 2.75632 1.87038 2.95930 2.93830 2.08497 2.08312 2.93605 2.09642 2.86760 2.09752 2.90078 2.87896 2.07897 2.07995 2.08528 2.08599 2.08207 2.08112 2.08473 2.08442 1.89586 1.85285 1.89141 1.91397 1.83397 1.98506 1.88678 1.84584 1.98028 1.93175 1.95736 1.84057 1.90508 1.85366 1.87403 2.03469 2.00135 1.87592 1.95108 1.80335 1.88884 1.93822 1.82065 1.92107 1.93089 1.97462 1.87897 1.93441 1.81179 1.94159 1.88835 1.93229 1.88422 1.99555 1.97395 1.82918 1.83179 1.92713 1.95224 1.94443 1.91287 1.91805 1.93540 1.89904 1.88104 1.91674 1.91767 1.91945 1.92054 1.90345 1.90399 1.89846 -0.19731 1.81325 -2.31719 0.42487 -1.65377 2.42360 2.53015 0.52017 -1.67855 -0.69688 -2.82035 1.31904 -1.61432 0.38767 2.57618 -0.50529 1.57972 -2.50695 -1.30549 2.98385 0.85270 1.96401 -0.11626 -2.20274 -0.14102 -2.22129 1.97542 -2.26161 1.94131 -0.14517 1.97934 -2.26796 -0.21171 -2.30030 -0.26442 1.79184 -0.14868 1.88720 -2.33973 2.70620 -1.48931 0.65418 0.58353 2.67120 -1.46849 -1.43787 0.64981 2.79330 -1.24183 2.99801 0.82202 3.01231 0.96896 -1.20702 0.89989 -1.14346 2.96374 -3.12037 -1.03427 1.08820 1.15774 -3.03934 -0.91688 -0.97494 1.11116 -3.04956 -0.96301 1.13239 -3.05976 0.98747 3.08286 -1.10929 -3.13700 -1.04161 1.04943 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000018 0.007746 0.002270 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.886282e-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 1 2 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 11 6 10 7 9 7 10 8 26 7 8 14 15 9 16 11 17 12 13 18 19 20 21 22 23 24 25 2.2134 1.4687 1.4967 1.4884 1.4783 1.4323 1.4943 1.4586 0.9898 1.566 1.5548 1.1033 1.1024 1.5536 1.1094 1.5174 1.1099 1.5351 1.5235 1.1001 1.1007 1.1035 1.1039 1.1018 1.1013 1.1032 1.103 -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 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 A49 A50 A51 A52 6 7 7 8 2 2 2 7 7 8 3 3 3 4 4 6 5 5 5 6 6 9 3 3 3 8 8 11 2 2 2 4 4 12 1 1 1 9 9 18 10 10 10 20 20 21 10 10 10 23 23 24 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 9 10 26 7 8 14 8 14 14 4 6 15 6 15 15 6 9 16 9 16 16 8 11 17 11 17 17 4 12 13 12 13 13 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 108.6597 106.1529 108.3773 109.6566 105.0729 113.6876 108.1385 105.7597 113.4457 110.7114 112.1415 105.4481 109.1708 106.2097 107.3715 116.5756 114.6932 107.4651 111.7868 103.3387 108.2033 111.0528 104.3136 110.0626 110.6312 113.1244 107.6661 110.8456 103.8166 111.2154 108.1991 110.7147 107.9587 114.3497 113.1053 104.786 104.951 110.419 111.8574 111.4156 109.6126 109.8876 110.8704 108.8069 107.7933 109.8198 109.8738 109.9578 110.0632 109.0553 109.0911 108.7728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 10 10 10 6 6 6 9 9 9 7 7 7 10 10 10 7 7 7 26 26 26 2 2 2 8 8 8 14 14 14 2 2 2 7 7 7 14 14 14 5 5 5 6 6 6 16 16 16 3 3 3 8 8 8 17 17 17 2 2 2 4 4 4 13 13 13 2 2 2 4 4 4 12 12 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 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 10 10 10 10 10 10 10 10 10 6 6 6 10 10 10 7 7 7 9 9 9 7 7 7 10 10 10 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 7 8 14 4 12 13 4 6 15 8 11 17 3 6 15 2 12 13 6 9 16 3 4 15 3 4 15 3 4 15 5 9 16 5 9 16 5 9 16 3 11 17 3 11 17 3 11 17 1 18 19 1 18 19 1 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 -11.0872 104.0831 -132.5422 24.1615 -94.9297 138.6866 145.0511 29.8927 -96.0853 -39.9429 -161.5894 75.5702 -92.414 22.2797 147.6676 -28.8811 90.5525 -143.5775 -74.7849 170.9558 48.8614 112.3439 -6.8356 -126.3789 -8.208 -127.3875 113.0692 -129.7374 111.0831 -8.4602 113.5523 -129.7995 -11.9852 -131.6842 -15.036 102.7783 -8.4072 108.241 -133.9446 155.0151 -85.3859 37.4407 33.3677 152.9666 -84.2067 -82.4354 37.1636 159.9902 -71.1046 171.837 47.1481 172.6541 55.5957 -69.0932 51.6098 -65.4486 169.8624 -178.7501 -59.2225 62.3656 66.3724 -174.0999 -52.5118 -55.8338 63.6938 -174.718 -55.4472 64.5927 -175.5975 56.3194 176.3593 -63.8309 -179.9822 -59.9423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.9876699999999 AuxInfo=1/0/N:12,13,11,9,8,6,7,10,1,5,3,2,4/E:(1,2)/rA:26IOOOOCCCCCCCCHHHHHHHHHHHHH/rB:;;;;s2;s3s4s6;s5s6;s3s8;s2s4;s1s9;s10;s10;s6;s7;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.041704 0.000000 3.476386 3.372082 0.000000 5.132321 2.308575 2.330432 0.000000 5.172373 3.520001 3.301047 4.547935 0.000000 5.400586 1.429522 2.410178 2.364456 2.445944 0.000000 4.804568 2.376618 1.420771 1.428458 3.430674 1.551774 0.000000 4.494465 2.434457 2.418171 3.323563 1.428374 1.548724 2.466732 0.000000 3.065823 3.437836 1.453767 3.264790 2.362024 2.480081 2.392935 1.554858 0.000000 5.771945 1.464803 3.315946 1.447376 4.600691 2.380795 2.386337 3.299384 3.746016 0.000000 2.150139 4.055474 2.413243 3.743619 3.518059 3.553917 3.400115 2.551917 1.513388 4.025104 0.000000 5.236031 2.436836 3.754460 2.430426 5.010166 3.309450 3.349951 3.601986 3.840061 1.514652 3.531170 0.000000 7.194885 2.399453 4.612218 2.398567 5.841840 3.484352 3.466872 4.657538 5.206000 1.513784 5.528012 2.566494 0.000000 6.318427 2.037620 3.211969 3.184934 2.522885 1.104663 2.265278 2.232357 3.299942 3.188791 4.532739 4.284310 3.966994 0.000000 5.446737 3.194971 2.020782 2.034484 4.049973 2.327675 1.102823 3.365329 3.210728 3.174932 4.325802 4.304441 3.917534 2.614940 0.000000 4.732553 2.453888 3.240861 3.737189 2.088288 2.205284 3.247563 1.109268 2.250935 3.311458 2.622665 3.249162 4.657636 2.914696 4.252829 0.000000 3.113572 4.367963 2.037017 4.190795 2.335958 3.208519 3.106187 2.213679 1.118668 4.794507 2.209021 4.958711 6.213286 3.775786 3.663870 3.006318 0.000000 2.667179 4.418610 3.382079 4.584450 3.530385 4.032740 4.235771 2.757846 2.184507 4.586981 1.100525 3.919913 6.082496 4.942288 5.214143 2.473929 2.693824 0.000000 2.681415 3.692252 2.576770 3.168680 4.158685 3.542697 3.266337 2.919634 2.174366 3.323795 1.112666 2.599067 4.769320 4.624099 4.250852 2.826315 3.112437 1.801251 0.000000 5.709361 3.373858 4.497936 2.928680 6.087814 4.295479 4.107607 4.670199 4.750093 2.173317 4.285490 1.097686 2.705461 5.243666 4.943907 4.331678 5.858837 4.715119 3.230895 0.000000 5.748806 2.549692 4.461046 3.342984 5.007017 3.597171 4.052440 3.694528 4.236797 2.167295 3.877256 1.096804 3.036954 4.477150 5.058309 3.042227 5.328343 3.968574 3.078429 1.775591 0.000000 4.144822 2.901380 3.151386 2.521915 4.662111 3.330206 3.180273 3.248272 3.106018 2.173057 2.530742 1.104851 3.477075 4.412355 4.193178 2.966932 4.201162 3.001446 1.520449 1.763323 1.784914 0.000000 7.765143 2.529694 4.822008 2.746012 5.812344 3.422832 3.493652 4.813930 5.489866 2.166681 6.075122 3.496085 1.099309 3.602418 3.705401 4.969594 6.393643 6.651419 5.457959 3.775459 3.899862 4.318088 0.000000 7.817959 2.813044 5.469549 3.363992 6.325713 4.127604 4.385613 5.154887 5.862906 2.174500 6.047462 2.762907 1.096224 4.573072 4.932307 4.934758 6.906511 6.445980 5.246940 2.789060 2.876705 3.829787 1.768770 0.000000 7.335420 3.348715 4.904834 2.576949 6.643489 4.256346 3.861468 5.405957 5.696255 2.163123 5.910275 2.962788 1.098975 4.797988 4.169498 5.470327 6.697447 6.575227 5.058240 2.736170 3.644982 3.773638 1.768759 1.781736 0.000000 6.037708 3.602977 4.149837 5.061408 0.981306 2.781552 4.049923 1.996600 3.241094 4.875297 4.263101 5.308040 5.989449 2.623529 4.665526 2.284945 3.306223 4.122417 4.809484 6.404225 5.128917 5.117674 5.895976 6.341024 6.895453 0.000000 0.9677351 0.2565923 0.2266827 -10.01155 -9.97770 -9.97650 -9.97152 -9.94603 -9.89701 -9.89046 -1.03275 -0.97511 -0.96510 -0.92407 -0.75342 -0.73862 -0.68746 -0.65381 -0.64540 -0.59576 -0.58303 -0.55058 -0.54278 -0.50582 -0.47589 -0.46619 -0.44460 -0.42681 -0.41732 -0.41485 -0.40794 -0.38938 -0.37000 -0.36022 -0.35439 -0.34971 -0.33578 -0.32792 -0.31717 -0.30840 -0.29363 -0.27557 -0.25557 -0.24514 -0.22990 -0.22189 -0.21929 -0.21724 -0.05970 0.01183 0.02881 0.03548 0.04812 0.05036 0.05938 0.06932 0.08503 0.09048 0.10149 0.10459 0.11236 0.12351 0.12913 0.13698 0.14220 0.14503 0.15099 0.16406 0.16692 0.17528 0.18092 0.20028 0.20383 0.21162 0.22641 0.22833 0.24541 0.25729 0.27079 0.28331 0.29703 0.30226 0.31491 0.32842 0.34456 0.34877 0.35416 0.36951 0.37238 0.38046 0.38292 0.39691 0.40814 0.40990 0.42415 0.43379 0.45009 0.49239 0.49490 0.51524 0.53671 0.58380 0.64965 0.65680 0.71093 0.72086 0.74160 0.77176 0.78821 0.79496 0.81916 0.84266 0.85751 0.87813 0.89341 0.93943 0.94369 0.95819 0.97525 0.98141 0.99032 1.00829 1.05028 1.06621 1.08126 1.09170 1.09912 1.10390 1.12961 1.14032 1.17674 1.19259 1.21890 1.24792 1.27364 1.34676 1.40854 1.44819 1.70372 1.76279 1.82547 1.84049 12.60695 22.37238 22.44338 22.50866 22.52557 22.61302 22.62736 22.63591 22.64750 41.50968 41.54269 41.56461 41.57354 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 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0.03132 0.02091 -0.02168 0.00292 0.00399 -0.01134 0.01167 -0.01625 0.00530 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 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 24 H 1S 2S 25 H 1S 2S 26 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 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0.68915 0.03182 0.03257 0.03044 1.13233 0.85936 0.94042 0.91545 1.13913 1.09662 1.20552 0.30427 0.27095 0.41718 1.13234 0.85934 0.94721 0.88453 1.03174 1.26963 1.14042 0.17491 0.43739 0.32365 1.13233 0.85932 0.94478 0.89753 1.15728 1.19742 1.09136 0.30409 0.38143 0.27102 1.13230 0.85947 0.94367 0.90956 1.20685 1.04716 1.20591 0.45628 0.27435 0.40597 1.17443 0.81394 0.75165 0.55488 0.79951 0.94766 0.82466 0.05547 0.25819 0.02171 1.17453 0.81401 0.76821 0.51328 0.72893 0.79226 0.98626 0.05142 0.09816 0.18354 1.17443 0.81401 0.75003 0.56634 0.83292 0.78329 0.94560 0.04754 0.00406 0.22322 1.17446 0.81397 0.75147 0.53618 0.89069 0.89560 0.76588 0.10913 0.00727 0.05443 1.17465 0.81384 0.78165 0.36440 0.90711 0.79745 0.73635 0.00648 0.01029 0.01261 1.17439 0.81414 0.71978 0.86195 0.88149 0.85337 0.88993 0.26126 0.14197 0.23823 1.17419 0.81421 0.72838 0.68945 0.92608 0.89822 0.91666 0.21300 0.16148 0.18485 1.17420 0.81425 0.72976 0.68171 0.86345 0.93999 0.93580 0.11814 0.24182 0.22191 0.51234 0.20862 0.51677 0.22447 0.51327 0.23794 0.50386 0.19915 0.50881 0.20282 0.50935 0.20213 0.51045 0.24935 0.50891 0.25785 0.51684 0.27074 0.50927 0.25218 0.51157 0.26612 0.50811 0.25682 0.49122 0.16014 -2.2609 -2.1889 3.4716 4.6855 -97.4645 -90.6317 -92.3389 -3.3243 4.0805 2.4493 -3.9861 2.8466 1.1395 -3.3243 4.0805 2.4493 -180.0200 -133.8443 43.8308 -57.9521 -28.8606 11.4340 -42.8979 -47.6313 20.4673 -12.1535 -2814.3697 -1383.8495 -490.5950 -415.0806 110.8438 -435.9855 56.5151 161.2096 107.4918 -718.7666 -544.1669 -294.0194 21.5919 52.3595 -145.0425 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 0 286.9876699999999 AuxInfo=1/0/N:12,13,11,9,8,6,7,10,1,5,3,2,4/E:(1,2)/rA:26IOOOOCCCCCCCCHHHHHHHHHHHHH/rB:;;;;s2;s3s4s6;s5s6;s3s8;s2s4;s1s9;s10;s10;s6;s7;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.576711 0.000000 3.551322 3.333568 0.000000 5.931607 2.354034 2.423605 0.000000 5.082449 3.546220 3.627094 4.804576 0.000000 5.532117 1.468716 2.430947 2.399159 2.537730 0.000000 4.964881 2.409490 1.488444 1.432277 3.659220 1.565984 0.000000 4.575246 2.531711 2.394754 3.511858 1.458635 1.554845 2.488470 0.000000 3.136476 3.600556 1.478300 3.579896 2.429349 2.438443 2.371736 1.553650 0.000000 6.571265 1.496713 3.185871 1.494342 4.699187 2.409132 2.373612 3.411335 3.992684 0.000000 2.213360 4.700043 2.454987 4.700963 3.203967 3.780078 3.710093 2.562835 1.517416 4.951914 0.000000 6.167753 2.501878 3.311755 2.492435 5.027899 3.269169 3.184528 3.645239 4.055654 1.535057 4.552730 0.000000 8.050379 2.446518 4.610475 2.440890 5.962210 3.608561 3.599071 4.800243 5.474943 1.523481 6.475350 2.570185 0.000000 6.178925 2.093675 3.272104 3.114630 2.576896 1.103347 2.246022 2.201897 3.103749 3.220223 4.523296 4.283549 4.131532 0.000000 5.228358 3.255883 2.123280 2.051692 4.146681 2.283008 1.102367 3.244227 2.920480 3.259377 4.321303 4.216182 4.235484 2.502641 0.000000 4.862303 2.520695 2.846877 3.754824 2.135298 2.173919 3.081924 1.109370 2.209716 3.273161 2.685028 3.111615 4.654725 2.989435 4.027173 0.000000 3.214255 4.232213 2.138604 4.139965 2.477602 2.853637 2.756289 2.166202 1.109939 4.752968 2.175590 5.041774 6.155875 3.158334 2.900975 3.080197 0.000000 2.711478 5.165267 3.409640 5.556081 2.935532 4.234311 4.490270 2.783326 2.162791 5.658687 1.100132 5.276463 7.167043 4.834712 5.078740 2.861006 2.553971 0.000000 2.714305 4.626594 2.639728 4.602330 3.815330 4.020758 3.911075 2.912306 2.181194 4.660070 1.100664 3.944050 6.157549 4.934005 4.700812 2.632885 3.098084 1.818243 0.000000 6.514419 3.451857 3.800846 2.791766 6.038923 4.175564 3.753797 4.616242 4.783349 2.170523 5.183256 1.103465 2.793830 5.174364 4.673608 4.133317 5.753512 6.013142 4.487457 0.000000 6.869054 2.748691 4.214243 3.444858 5.249203 3.774685 4.061746 4.010988 4.699938 2.174351 5.077528 1.103873 2.858671 4.716856 5.117907 3.252365 5.712047 5.634084 4.402777 1.794866 0.000000 5.120685 2.787670 2.599237 2.700871 4.455001 3.084515 2.935072 3.043981 3.208335 2.185279 3.505251 1.101798 3.516206 4.181152 4.002703 2.488743 4.265127 4.260931 2.847933 1.781754 1.804789 0.000000 8.456938 2.649269 4.919973 2.650203 6.048736 3.633187 3.661298 5.035410 5.742225 2.162080 6.921304 3.511445 1.101298 3.871350 4.053703 5.098380 6.252579 7.583260 6.761457 3.800540 3.847005 4.332884 0.000000 8.674556 2.727032 5.347517 3.407558 6.223666 4.116478 4.424934 5.153634 6.036738 2.164570 6.934491 2.827396 1.103193 4.614360 5.154132 4.826776 6.781440 7.521232 6.540719 3.138718 2.671815 3.849021 1.795328 0.000000 8.310502 3.412694 4.957553 2.716095 6.832182 4.432492 4.084337 5.571107 6.023944 2.165787 6.933334 2.828373 1.103027 5.027802 4.651231 5.402711 6.732759 7.728583 6.528089 2.601862 3.237334 3.805873 1.795592 1.793575 0.000000 5.987654 3.519513 4.375510 5.200018 0.989765 2.851730 4.224609 2.019535 3.300233 4.839493 4.000493 5.192032 5.961587 2.777208 4.775013 2.349727 3.450530 3.657732 4.455906 6.264006 5.222309 4.761290 6.034187 6.060415 6.916383 0.000000 1.1271873 0.2111585 0.1927303 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5356 NPrTT= 26632 LenC2= 5163 LenP2D= 17865. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 2.34D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -623.929314672899 -623.977808647183 -0.048493974284 -624.156128224350 -0.178319577167 -624.164919933265 -0.008791708915 -624.167398045150 -0.002478111885 -624.167509108147 -0.000111062996 -624.167522097734 -0.000012989588 -624.167522688839 -0.000000591104 -624.167522778247 -0.000000089408 -624.167522783667 -0.000000005420 -624.167522785000 -0.000000001333 -624.167522785046 -0.000000000046 -624.167522785056 -0.000000000010 -624.167522785 13 6.141289008065e+02 -3.229314138499e+03 1.104457071939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78989916. IVT= 94433 IEndB= 94433 NGot= 939524096 MDV= 862506258 LenX= 862506258 LenY= 862481168 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.89490109e-01 -8.61166767e-01 1.36581720e+00 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 53 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009877824 0.010400109 -0.007903707 -0.014864540 -0.007996645 0.017553350 0.010573635 0.001217006 -0.017726472 -0.017541898 0.011730893 -0.015820120 0.020772370 -0.017088364 0.001030660 0.001212412 -0.001692224 0.001439914 0.001176593 -0.003862151 -0.012826049 0.007144050 -0.001894434 -0.007292084 0.006573333 -0.002438857 -0.000442794 -0.008000328 -0.000831587 0.002288577 -0.005589150 0.005028055 0.013411889 0.001282898 0.014168730 0.005947597 -0.012115786 0.001636710 -0.000796211 0.007338727 0.001660234 -0.003182126 -0.000564854 -0.006119757 0.004427205 -0.004527400 0.003669011 -0.003635412 -0.004929419 0.002194172 0.013055788 0.001968431 -0.001106848 0.000283122 0.013673052 -0.004227395 -0.002421600 -0.003436722 0.002588383 -0.001433731 -0.002002508 -0.002191909 0.003893108 -0.008217293 -0.002328643 0.001710140 0.002958219 -0.002475971 -0.001226164 -0.001332622 0.001432068 0.005349672 0.000440589 0.004368517 -0.000407105 -0.001869611 -0.005839102 0.004722552 0.020772370 0.007665091 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -624.191794112533 -624.191808475095 -0.000014362563 -624.191808166594 0.000000308502 -624.191808632778 -0.000000466184 -624.191808638388 -0.000000005610 -624.191808640721 -0.000000002333 -624.191808640790 -0.000000000069 -624.191808640791 -0.000000000002 -624.191808641 8 6.134197779231e+02 -3.184412868522e+03 1.082496784901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78989916. IVT= 94433 IEndB= 94433 NGot= 939524096 MDV= 862506258 LenX= 862506258 LenY= 862481168 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= 12403 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 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 -18.790670 -18.788975 -18.785604 -18.780078 -10.019581 -10.013960 -9.979138 -9.976041 -9.975482 -9.952176 -9.896879 -9.896322 -1.013908 -0.961785 -0.950269 -0.917101 -0.743979 -0.734987 -0.689652 -0.644180 -0.639301 -0.594237 -0.569688 -0.549318 -0.534720 -0.500401 -0.469029 -0.458282 -0.444536 -0.428549 -0.415119 -0.408300 -0.393809 -0.379569 -0.364130 -0.361550 -0.351289 -0.349831 -0.331503 -0.330508 -0.321540 -0.307234 -0.297370 -0.287021 -0.254909 -0.248854 -0.236268 -0.225240 -0.221011 -0.218830 -0.072242 0.007773 0.026270 0.035029 0.044322 0.048445 0.052423 0.061308 0.082023 0.091805 0.095332 0.095747 0.113184 0.119828 0.125222 0.127430 0.137454 0.143987 0.152012 0.162459 0.169116 0.178317 0.182204 0.188810 0.189700 0.200956 0.204465 0.216289 0.220740 0.245695 0.257506 0.266511 0.288065 0.301827 0.307543 0.315937 0.322043 0.327212 0.337017 0.349265 0.355393 0.369069 0.379323 0.387678 0.405362 0.410364 0.419074 0.428006 0.435568 0.467213 0.481913 0.511403 0.524424 0.568027 0.640048 0.663769 0.702565 0.731499 0.764708 0.774372 0.792964 0.803095 0.808982 0.830128 0.859240 0.875323 0.904109 0.915757 0.925156 0.941176 0.963637 0.978993 0.994805 0.997372 1.009781 1.051597 1.069483 1.081506 1.097742 1.104472 1.111443 1.117345 1.171866 1.182527 1.205706 1.233535 1.253999 1.268061 1.324164 1.446196 1.703638 1.716290 1.787264 1.836018 12.491524 22.386686 22.453396 22.521162 22.534985 22.600745 22.616171 22.631590 22.635007 41.502399 41.518432 41.556048 41.561451 29.115986 29.118013 29.116794 29.116853 15.962447 15.959508 15.958309 15.958129 15.956993 15.957579 15.955042 15.954895 2.214143 2.473147 2.530098 2.760498 1.586896 1.650609 1.555803 1.318261 1.343433 1.206897 1.704095 1.379157 1.728761 1.537802 1.378615 1.571815 1.420284 1.488169 1.319943 1.344297 1.222853 1.286553 1.258600 1.279309 1.402297 1.429761 1.373914 1.635010 1.786615 1.477139 2.299593 2.268172 2.260379 2.388085 2.009990 0.780138 1.597926 1.310281 1.189411 1.688556 1.934810 0.418114 1.016706 0.909400 1.741920 1.509612 1.380574 1.634220 1.420997 1.912079 1.323122 1.391562 1.315372 1.644481 1.719651 1.313216 1.508746 1.439508 1.458940 1.659862 1.365169 1.344475 1.229992 1.688961 1.617110 1.519663 1.807498 1.739240 1.969891 1.507146 1.666162 1.667521 1.860624 1.477378 1.815586 1.618860 1.872934 1.689672 2.187902 2.366234 2.002541 2.469197 2.251629 2.040835 2.502392 1.727686 2.067643 1.977600 1.716590 1.674070 1.675295 2.141536 2.368792 2.289881 2.240149 2.168828 1.532138 2.109389 2.520403 2.662859 1.895606 2.710611 2.911580 2.954979 2.858131 2.730361 2.706206 2.775858 2.882073 2.829527 2.849621 2.857562 2.856203 2.762960 2.778469 2.718334 2.744246 2.867265 2.719457 2.702770 2.855240 2.813752 2.970374 2.892107 2.854740 3.052569 2.878959 3.370602 5.038023 5.104071 5.381283 5.130142 2.773818 57.403365 57.413714 57.408094 57.392769 57.382638 57.378474 57.383626 57.393472 105.847604 105.845136 105.842818 105.845277 6.134197779231D+02 PT2944.400S Wed Feb 7 18:50:16 2018 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 I O O O O C C C C C C C C H H H H H H H H H H H H H 0.091751 -0.281234 -0.201151 -0.236569 -0.441540 -0.202096 -0.110598 -0.141442 0.000921 0.395175 -0.836517 -0.706514 -0.721049 0.279038 0.258758 0.248789 0.296985 0.288368 0.288514 0.240205 0.233233 0.212416 0.238544 0.222308 0.235074 0.348632 0.00000 -10.01396 -9.97914 -9.97604 -9.97548 -9.95218 -9.89688 -9.89632 -1.01391 -0.96178 -0.95027 -0.91710 -0.74398 -0.73499 -0.68965 -0.64418 -0.63930 -0.59424 -0.56969 -0.54932 -0.53472 -0.50040 -0.46903 -0.45828 -0.44454 -0.42855 -0.41512 -0.40830 -0.39381 -0.37957 -0.36413 -0.36155 -0.35129 -0.34983 -0.33150 -0.33051 -0.32154 -0.30723 -0.29737 -0.28702 -0.25491 -0.24885 -0.23627 -0.22524 -0.22101 -0.21883 -0.07224 0.00777 0.02627 0.03503 0.04432 0.04844 0.05242 0.06131 0.08202 0.09181 0.09533 0.09575 0.11318 0.11983 0.12522 0.12743 0.13745 0.14399 0.15201 0.16246 0.16912 0.17832 0.18220 0.18881 0.18970 0.20096 0.20446 0.21629 0.22074 0.24570 0.25751 0.26651 0.28806 0.30183 0.30754 0.31594 0.32204 0.32721 0.33702 0.34926 0.35539 0.36907 0.37932 0.38768 0.40536 0.41036 0.41907 0.42801 0.43557 0.46721 0.48191 0.51140 0.52442 0.56803 0.64005 0.66377 0.70256 0.73150 0.76471 0.77437 0.79296 0.80310 0.80898 0.83013 0.85924 0.87532 0.90411 0.91576 0.92516 0.94118 0.96364 0.97899 0.99481 0.99737 1.00978 1.05160 1.06948 1.08151 1.09774 1.10447 1.11144 1.11735 1.17187 1.18253 1.20571 1.23353 1.25400 1.26806 1.32416 1.44620 1.70364 1.71629 1.78726 1.83602 12.49152 22.38669 22.45340 22.52116 22.53499 22.60074 22.61617 22.63159 22.63501 41.50240 41.51843 41.55605 41.56145 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 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 -18.79067 -18.78897 -18.78560 -18.78008 -10.01958 -10.01396 -9.97914 -9.97604 -9.97548 -9.95218 -9.89688 -9.89632 -1.01391 -0.96178 -0.95027 -0.91710 -0.74398 -0.73499 -0.68965 -0.64418 -0.63930 -0.59424 -0.56969 -0.54932 -0.53472 -0.50040 -0.46903 -0.45828 -0.44454 -0.42855 -0.41512 -0.40830 -0.39381 -0.37957 -0.36413 -0.36155 -0.35129 -0.34983 -0.33150 -0.33051 -0.32154 -0.30723 -0.29737 -0.28702 -0.25491 -0.24885 -0.23627 -0.22524 -0.22101 -0.21883 -0.07224 0.00777 0.02627 0.03503 0.04432 0.04844 0.05242 0.06131 0.08202 0.09181 0.09533 0.09575 0.11318 0.11983 0.12522 0.12743 0.13745 0.14399 0.15201 0.16246 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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 H 1S 2S 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 24 H 1S 2S 25 H 1S 2S 26 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.03589 0.95315 0.94108 0.97617 0.91097 0.67059 0.73515 0.62483 0.03534 0.03566 0.02838 1.13243 0.85927 0.94661 0.93288 1.05415 1.13097 1.21522 0.26808 0.31705 0.42918 1.13247 0.85923 0.95188 0.92684 1.00952 1.11711 1.26330 0.21142 0.36116 0.41014 1.13244 0.85924 0.95283 0.91015 1.04260 1.28957 1.07471 0.24014 0.44651 0.28473 1.13234 0.85946 0.94481 0.91643 1.16972 1.09713 1.17478 0.44394 0.33203 0.37363 1.17445 0.81395 0.74595 0.55615 0.77473 0.95633 0.82376 0.04883 0.23278 0.03619 1.17456 0.81394 0.76072 0.54418 0.71916 0.78589 0.97780 0.03646 0.10160 0.18403 1.17445 0.81402 0.74687 0.55836 0.83590 0.79136 0.92143 0.05990 0.04098 0.19213 1.17445 0.81400 0.74716 0.52757 0.82443 0.87237 0.85401 -0.02935 0.03672 0.10784 1.17475 0.81379 0.77706 0.42554 0.89040 0.79978 0.70678 0.00019 0.03479 0.04347 1.17441 0.81416 0.72108 0.86198 0.87641 0.88687 0.84295 0.23745 0.20035 0.21716 1.17422 0.81429 0.72848 0.67977 0.93620 0.88041 0.90956 0.22624 0.14165 0.17864 1.17421 0.81427 0.72869 0.68760 0.85568 0.93806 0.93653 0.11996 0.22451 0.21142 0.51270 0.22235 0.51633 0.22868 0.51180 0.24962 0.51089 0.23425 0.50579 0.18818 0.50631 0.20774 0.50703 0.26201 0.50740 0.27392 0.50931 0.24974 0.50746 0.24918 0.50702 0.27262 0.50694 0.26795 0.48556 0.16009 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 I O O O O C C C C C C C C H H H H H H H H H H H H H 0.052805 -0.285844 -0.243072 -0.232921 -0.444263 -0.163125 -0.098356 -0.135401 0.070799 0.333451 -0.832816 -0.669461 -0.690931 0.264956 0.254989 0.238576 0.254860 0.306026 0.285951 0.230969 0.218670 0.240958 0.243363 0.220359 0.225111 0.354346 0.00000 -7.64067011e-01 -8.28993063e-01 1.18078442e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9421 -2.1071 3.0013 4.1496 -98.2220 -93.5218 -90.0320 -4.8030 1.7966 4.1085 -4.2968 0.4035 3.8933 -4.8030 1.7966 4.1085 -227.5720 -112.2940 54.8391 -68.1770 -27.3553 21.4699 -45.8912 -44.6719 23.4446 -5.9600 -3766.1210 -1109.7859 -536.4461 -493.0282 190.7782 -495.7611 131.8016 218.6049 145.7863 -837.2357 -694.4168 -248.3673 44.0292 79.0302 -157.6025 0 -624.1918086 6.672E-9 3.005E-5 -3.1945375,0.2999929,2.8945447,-3.5709152,1.3356955,3.0545914 C01 [X(C8H13I1O4)] -0.764067 -0.8289931 1.1807844 @ -0.000012117 0.000000882 0.000000420 -0.000071750 -0.000019460 -0.000079474 0.000049178 0.000017368 -0.000023125 -0.000022372 -0.000007234 -0.000069561 -0.000021231 -0.000023561 -0.000001187 -0.000041180 0.000094755 0.000023622 0.000014152 0.000007384 0.000037462 0.000011278 -0.000019219 -0.000023073 -0.000045772 0.000058304 -0.000012465 0.000100206 -0.000065194 0.000077908 0.000014687 -0.000014944 0.000029665 0.000007194 -0.000040964 0.000040344 -0.000025373 -0.000019562 0.000001737 0.000013628 0.000000759 0.000003957 -0.000004268 0.000010195 0.000000543 -0.000002935 0.000012267 0.000003558 0.000006073 0.000007534 -0.000013524 -0.000003357 -0.000001994 0.000008291 0.000008521 0.000005593 -0.000006398 0.000014570 0.000004795 0.000006135 -0.000010073 -0.000017110 -0.000007257 -0.000002069 0.000001837 -0.000004431 0.000012870 0.000007491 0.000014519 -0.000009920 0.000013062 -0.000000295 0.000022070 0.000000510 -0.000004707 -0.000002011 -0.000013495 -0.000002663 286.9876699999999 AuxInfo=1/0/N:12,13,11,9,8,6,7,10,1,5,3,2,4/E:(1,2)/rA:26IOOOOCCCCCCCCHHHHHHHHHHHHH/rB:;;;;s2;s3s4s6;s5s6;s3s8;s2s4;s1s9;s10;s10;s6;s7;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000252387 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H13IO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.9876699999999 0 1 AuxInfo=1/0/N:12,13,11,9,8,6,7,10,1,5,3,2,4/E:(1,2)/rA:26IOOOOCCCCCCCCHHHHHHHHHHHHH/rB:;;;;s2;s3s4s6;s5s6;s3s8;s2s4;s1s9;s10;s10;s6;s7;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14959.inp" -scrdir="/scratch/" chk=000252387-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000252387 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 26 127 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 0 1 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 (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| 0.000301 0.000089 0.042075 0.013144 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.158475e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 864.3045320017 157 359 157 50 50 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 26 26 26 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 0 286.9876699999999 AuxInfo=1/0/N:12,13,11,9,8,6,7,10,1,5,3,2,4/E:(1,2)/rA:26IOOOOCCCCCCCCHHHHHHHHHHHHH/rB:;;;;s2;s3s4s6;s5s6;s3s8;s2s4;s1s9;s10;s10;s6;s7;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.576710 0.000000 3.551321 3.333568 0.000000 5.931606 2.354033 2.423605 0.000000 5.082449 3.546219 3.627093 4.804576 0.000000 5.532117 1.468716 2.430946 2.399159 2.537729 0.000000 4.964880 2.409491 1.488444 1.432277 3.659220 1.565984 0.000000 4.575245 2.531711 2.394753 3.511858 1.458635 1.554845 2.488470 0.000000 3.136476 3.600555 1.478299 3.579896 2.429348 2.438442 2.371735 1.553649 0.000000 6.571265 1.496713 3.185871 1.494341 4.699187 2.409132 2.373613 3.411335 3.992683 0.000000 2.213360 4.700043 2.454987 4.700963 3.203966 3.780078 3.710093 2.562834 1.517416 4.951914 0.000000 6.167752 2.501878 3.311754 2.492435 5.027899 3.269170 3.184528 3.645239 4.055654 1.535058 4.552729 0.000000 8.050379 2.446518 4.610475 2.440889 5.962210 3.608561 3.599071 4.800243 5.474943 1.523480 6.475350 2.570185 0.000000 6.178924 2.093674 3.272104 3.114630 2.576895 1.103346 2.246022 2.201896 3.103748 3.220223 4.523296 4.283549 4.131532 0.000000 5.228358 3.255883 2.123280 2.051692 4.146681 2.283008 1.102367 3.244226 2.920479 3.259376 4.321303 4.216182 4.235483 2.502641 0.000000 4.862303 2.520695 2.846876 3.754824 2.135297 2.173919 3.081924 1.109371 2.209716 3.273162 2.685028 3.111615 4.654725 2.989435 4.027173 0.000000 3.214254 4.232213 2.138604 4.139965 2.477602 2.853637 2.756288 2.166202 1.109939 4.752969 2.175590 5.041775 6.155875 3.158334 2.900975 3.080198 0.000000 2.711478 5.165267 3.409640 5.556081 2.935532 4.234312 4.490270 2.783325 2.162791 5.658687 1.100132 5.276463 7.167043 4.834711 5.078740 2.861007 2.553971 0.000000 2.714305 4.626594 2.639727 4.602330 3.815329 4.020759 3.911074 2.912305 2.181194 4.660071 1.100663 3.944050 6.157549 4.934005 4.700812 2.632885 3.098083 1.818243 0.000000 6.514420 3.451858 3.800847 2.791766 6.038923 4.175565 3.753797 4.616243 4.783350 2.170523 5.183256 1.103465 2.793830 5.174364 4.673608 4.133318 5.753513 6.013143 4.487458 0.000000 6.869054 2.748692 4.214243 3.444858 5.249203 3.774686 4.061746 4.010988 4.699938 2.174351 5.077529 1.103874 2.858671 4.716856 5.117907 3.252365 5.712048 5.634084 4.402777 1.794866 0.000000 5.120685 2.787670 2.599237 2.700870 4.455001 3.084515 2.935072 3.043981 3.208335 2.185279 3.505251 1.101798 3.516206 4.181152 4.002702 2.488743 4.265127 4.260931 2.847933 1.781754 1.804790 0.000000 8.456938 2.649270 4.919973 2.650203 6.048736 3.633188 3.661299 5.035411 5.742225 2.162080 6.921305 3.511446 1.101298 3.871350 4.053703 5.098380 6.252580 7.583260 6.761458 3.800540 3.847005 4.332884 0.000000 8.674555 2.727032 5.347517 3.407557 6.223665 4.116477 4.424934 5.153634 6.036737 2.164569 6.934490 2.827396 1.103193 4.614360 5.154131 4.826776 6.781440 7.521232 6.540719 3.138718 2.671815 3.849021 1.795328 0.000000 8.310502 3.412694 4.957554 2.716095 6.832182 4.432492 4.084338 5.571107 6.023944 2.165787 6.933335 2.828374 1.103028 5.027802 4.651230 5.402712 6.732759 7.728584 6.528090 2.601863 3.237335 3.805874 1.795592 1.793575 0.000000 5.987654 3.519513 4.375510 5.200018 0.989765 2.851730 4.224609 2.019536 3.300233 4.839493 4.000493 5.192032 5.961587 2.777207 4.775013 2.349727 3.450531 3.657732 4.455906 6.264006 5.222309 4.761290 6.034187 6.060414 6.916383 0.000000 C8H13IO4 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 0 286.9876699999999 AuxInfo=1/0/N:12,13,11,9,8,6,7,10,1,5,3,2,4/E:(1,2)/rA:26IOOOOCCCCCCCCHHHHHHHHHHHHH/rB:;;;;s2;s3s4s6;s5s6;s3s8;s2s4;s1s9;s10;s10;s6;s7;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1271874 0.2111586 0.1927303 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= 5356 NPrTT= 26632 LenC2= 5163 LenP2D= 17865. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 2.34D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -623.965236770539 -624.005192829159 -0.039956058620 -624.177865690317 -0.172672861158 -624.189058107468 -0.011192417151 -624.191625391994 -0.002567284526 -624.191804045151 -0.000178653157 -624.191816343896 -0.000012298745 -624.191817305323 -0.000000961427 -624.191817444037 -0.000000138713 -624.191817457917 -0.000000013880 -624.191817458932 -0.000000001015 -624.191817459019 -0.000000000087 -624.191817459023 -0.000000000004 -624.191817459031 -0.000000000008 -624.191817459 14 6.134197475455e+02 -3.184413036600e+03 1.082496939594e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=78990176. IVT= 94693 IEndB= 94693 NGot= 939524096 MDV= 862505998 LenX= 862505998 LenY= 862480908 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523675 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=78903353. 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.60D-15 1.23D-09 XBig12= 1.70D+02 5.41D+00. AX will form 81 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.60D-15 1.23D-09 XBig12= 2.21D+01 8.56D-01. 78 vectors produced by pass 2 Test12= 6.60D-15 1.23D-09 XBig12= 7.68D-02 3.50D-02. 78 vectors produced by pass 3 Test12= 6.60D-15 1.23D-09 XBig12= 3.37D-05 6.54D-04. 49 vectors produced by pass 4 Test12= 6.60D-15 1.23D-09 XBig12= 1.86D-09 3.57D-06. 3 vectors produced by pass 5 Test12= 6.60D-15 1.23D-09 XBig12= 2.57D-13 5.76D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 367 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.371 5.848 103.909 10.635 1.933 91.002 228.179 22.514 175.362 27.485 11.759 150.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1246.800S Wed Feb 7 18:55:33 2018 -18.79066 -18.78898 -18.78560 -18.78008 -10.01957 -10.01396 -9.97915 -9.97604 -9.97549 -9.95217 -9.89688 -9.89632 -1.01390 -0.96179 -0.95027 -0.91710 -0.74398 -0.73498 -0.68965 -0.64418 -0.63930 -0.59424 -0.56969 -0.54932 -0.53472 -0.50041 -0.46903 -0.45828 -0.44453 -0.42855 -0.41512 -0.40830 -0.39381 -0.37957 -0.36413 -0.36155 -0.35129 -0.34983 -0.33150 -0.33051 -0.32154 -0.30723 -0.29737 -0.28702 -0.25491 -0.24885 -0.23627 -0.22524 -0.22101 -0.21883 -0.07224 0.00776 0.02626 0.03502 0.04432 0.04844 0.05242 0.06130 0.08201 0.09180 0.09532 0.09574 0.11318 0.11983 0.12522 0.12742 0.13745 0.14399 0.15201 0.16247 0.16912 0.17832 0.18220 0.18881 0.18970 0.20095 0.20446 0.21629 0.22073 0.24569 0.25750 0.26652 0.28807 0.30181 0.30752 0.31593 0.32205 0.32721 0.33701 0.34927 0.35539 0.36907 0.37932 0.38766 0.40537 0.41038 0.41907 0.42801 0.43554 0.46722 0.48187 0.51139 0.52443 0.56804 0.64005 0.66376 0.70257 0.73152 0.76473 0.77439 0.79293 0.80309 0.80901 0.83012 0.85925 0.87533 0.90411 0.91575 0.92515 0.94116 0.96361 0.97900 0.99481 0.99735 1.00978 1.05159 1.06949 1.08151 1.09775 1.10448 1.11145 1.11735 1.17189 1.18253 1.20570 1.23353 1.25401 1.26806 1.32416 1.44621 1.70364 1.71629 1.78722 1.83603 12.49153 22.38669 22.45340 22.52116 22.53498 22.60075 22.61618 22.63159 22.63501 41.50239 41.51844 41.55605 41.56146 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 I O O O O C C C C C C C C H H H H H H H H H H H H H 0.052738 -0.285731 -0.243046 -0.232912 -0.444252 -0.163444 -0.098313 -0.135570 0.070882 0.333442 -0.832710 -0.669394 -0.690872 0.265016 0.254982 0.238675 0.254850 0.306019 0.285930 0.230952 0.218656 0.240981 0.243353 0.220333 0.225087 0.354349 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 I O O O O C C C C C C C C 0.052738 -0.285731 -0.243046 -0.232912 -0.089903 0.101572 0.156669 0.103104 0.325732 0.333442 -0.240761 0.021195 -0.002099 0.00000 1.20041742e+00 8.57740224e-01 6.99145837e-01 1.58371340e+02 5.84759309e+00 1.03908998e+02 1.06348308e+01 1.93281157e+00 9.10017090e+01 -6.3265 0.0003 0.0006 0.0007 0.4380 9.5784 31.4826 55.4966 66.4136 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 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 31.4376 55.4635 66.3891 111.5672 135.2110 151.1676 162.6507 201.4358 219.9196 287.7087 310.4340 327.5228 337.7699 374.7352 394.6659 407.4087 500.6427 518.4396 527.5327 573.8365 600.9233 641.3148 712.4941 726.9521 779.7141 821.4640 847.8613 922.6858 926.3309 938.2686 952.9197 987.2965 992.1242 996.3967 1014.4218 1039.0529 1056.1659 1114.3306 1137.9568 1153.5834 1186.4585 1204.2543 1211.7970 1220.8717 1244.8072 1253.4024 1267.1468 1281.6397 1299.4044 1313.2817 1354.4329 1379.5497 1390.4996 1393.3152 1418.5366 1446.7952 1454.6373 1466.4295 1478.4439 2980.5795 2998.3042 3000.4011 3008.7821 3048.9900 3058.0936 3064.4486 3099.5891 3111.0112 3113.6127 3122.8146 3147.6744 3577.4941 5.7069 5.4632 4.2138 5.3763 3.6539 1.0802 4.5323 2.2630 1.2500 4.0761 3.0485 1.2126 3.2441 2.9549 3.0257 4.2512 4.6435 4.1151 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