Gaussian 09 GINC-KIMIK2121 CBGUSER 000146011 EM64L-G09RevD.01 21-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 230.17629999999986 0 1 AuxInfo=1/0/N:16,15,14,12,11,13,8,7,10,9,6,3,4,5,2,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:25SOOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s6s7;s2s9;s8;s7;s10s11;s8;s12;s14s15;s11;s13;s12;s14;s15;s16;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-807.inp" -scrdir="/scratch/" chk=000146011.chk nprocshared=8 mem=21GB #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 000146011 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 3 6 6 6 7 7 7 8 8 9 10 11 11 12 12 13 14 14 15 15 16 2 3 4 5 10 25 9 23 24 8 9 12 11 14 10 13 13 17 15 19 18 16 20 16 21 22 1.6431 1.6323 1.4513 1.4516 1.3635 0.9859 1.4186 1.0122 1.008 1.4152 1.4043 1.4044 1.4044 1.4044 1.3951 1.3918 1.3951 1.088 1.3951 1.0853 1.0867 1.3953 1.0881 1.3917 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 9 9 23 8 8 9 7 7 11 6 6 7 2 2 9 8 8 13 7 7 15 10 10 11 8 8 16 12 12 16 14 14 15 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 5 4 5 5 10 25 23 24 24 9 12 12 11 14 14 7 10 10 9 13 13 13 17 17 15 19 19 11 18 18 16 20 20 16 21 21 15 22 22 103.8775 109.038 107.5896 107.903 107.3558 119.9263 118.9022 115.2735 118.7859 122.5992 118.6092 119.2767 119.2767 121.4466 119.2774 119.276 121.4467 120.962 118.361 120.6771 121.061 118.8922 120.0467 120.6776 120.5344 118.788 120.6784 122.8463 116.4753 120.0445 120.4765 119.4788 120.6772 120.5388 118.784 120.0496 119.9919 119.9585 120.0422 119.9416 120.0162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 1 1 23 23 24 24 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 11 11 6 6 7 7 2 2 9 9 8 8 17 17 7 7 19 19 8 8 20 20 12 12 21 21 1 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 2 2 2 3 3 3 10 10 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 14 14 14 14 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 10 10 10 25 25 25 9 13 7 10 7 10 11 14 11 14 6 10 6 10 15 19 15 19 13 17 13 17 16 20 16 20 2 13 2 13 11 18 11 18 10 18 10 18 16 21 16 21 15 22 15 22 14 22 14 22 -174.8426 -59.9939 71.5375 -46.6348 -162.2873 67.1527 90.0541 -90.0062 -179.1838 0.8353 -0.0677 179.9514 0.0027 -179.999 -179.9954 0.0029 -179.9944 -0.0139 0.0036 179.9841 -0.0023 179.9925 179.9996 -0.0055 0.0071 -179.9582 -179.9912 0.0435 -0.0012 -179.9979 179.9971 0.0004 -0.0645 179.9965 179.9545 0.0155 -179.9459 -0.1177 -0.0056 179.8227 -0.0057 -179.8356 179.9602 0.1302 0.0001 -179.9976 -179.9951 0.0072 -0.0011 -179.9978 179.9956 -0.001 0.0017 179.9983 179.9993 -0.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 150 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35873 LenC2= 6310 LenP2D= 21097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.85D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 102 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00244 0.00349 0.00777 0.01035 0.01490 0.01924 0.01991 0.02021 0.02053 0.02078 0.02093 0.02097 0.02111 0.02115 0.02166 0.02170 0.02183 0.02193 0.02539 0.02877 0.04457 0.06831 0.09337 0.11669 0.13737 0.15544 0.15906 0.15971 0.15983 0.16011 0.16130 0.16682 0.17857 0.18455 0.20542 0.22007 0.22412 0.22826 0.23106 0.24223 0.24832 0.25950 0.26698 0.34873 0.35041 0.35098 0.35220 0.35258 0.35337 0.35630 0.39172 0.41415 0.41823 0.42208 0.43923 0.44361 0.45787 0.45819 0.46087 0.46510 0.46865 0.49947 0.50839 0.54123 0.62062 1.12506 2.88996 9.83049 RFO step: Lambda=-4.06472784D-07. 1 2 3 0.00207960 0.00000314 0.00000000 0.00000273 0.00000239 0.00000239 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 5.59744 3.57915 3.37572 3.04209 2.39492 1.89370 2.48471 2.91517 1.95961 2.70875 2.81479 2.67892 2.76789 2.68089 2.90793 2.77400 2.59147 2.07317 2.66560 2.07231 2.06743 2.66434 2.07089 2.67463 2.06821 2.06860 1.35745 1.39734 3.05288 1.71946 1.84915 1.78994 2.19631 1.84479 2.21592 2.02610 1.98869 2.07719 2.07684 2.12913 2.10197 2.08583 2.09538 2.19897 2.00972 2.07450 2.10171 2.13187 2.04957 2.14327 2.04701 2.09290 2.11169 2.10440 2.06709 2.11869 2.03033 2.13416 2.10833 2.07941 2.09545 2.09328 2.09289 2.09702 2.09040 2.09699 2.09579 -0.58170 1.18211 -2.98199 2.73534 1.37715 -0.46851 -0.95895 2.19124 -2.78216 0.35788 -0.00597 3.13408 0.00747 -3.13276 -3.14009 0.00286 3.09906 -0.04093 -0.03638 3.10681 -0.00168 3.13697 3.13376 -0.01078 0.01351 -3.13158 -3.12945 0.00864 -0.00191 3.13925 3.14103 -0.00099 0.06415 -3.08565 -3.07887 0.05451 3.09780 -0.03869 -0.03543 3.11126 0.00180 3.13799 -3.13620 -0.00002 -0.00050 3.14089 -3.13921 0.00218 -0.00028 3.14158 -3.14143 0.00043 0.00149 -3.14036 -3.13990 0.00143 0.00014 0.00003 -0.00009 0.00002 0.00015 0.00000 -0.00010 -0.00014 0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00000 0.00019 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00017 -0.00004 0.00008 0.00002 -0.00015 0.00056 0.00001 0.00013 -0.00007 -0.00004 0.00004 -0.00001 -0.00003 -0.00002 0.00001 0.00000 -0.00018 0.00018 -0.00001 0.00042 -0.00031 -0.00011 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00008 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00008 0.00004 0.00006 -0.00010 0.00003 -0.00020 -0.00018 -0.00005 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00004 0.00001 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00005 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 0.00021 -0.00026 0.00004 0.00003 0.00001 -0.00005 -0.00201 -0.00006 -0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00005 -0.00004 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00010 0.00009 0.00002 -0.00002 -0.00011 -0.00011 -0.00109 -0.00011 -0.00008 0.00032 -0.00020 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00005 0.00003 0.00002 0.00005 0.00002 -0.00007 0.00000 0.00002 -0.00002 -0.00003 -0.00002 0.00004 0.00002 0.00004 -0.00007 -0.00002 -0.00001 0.00003 0.00001 0.00003 -0.00004 0.00001 0.00004 -0.00005 0.00021 0.00014 0.00034 -0.00105 -0.00116 -0.00101 -0.00150 -0.00132 -0.00018 -0.00034 -0.00003 -0.00019 -0.00010 -0.00003 -0.00010 -0.00003 -0.00107 -0.00090 -0.00107 -0.00090 0.00006 -0.00001 0.00006 -0.00001 0.00058 0.00048 0.00051 0.00041 -0.00004 -0.00002 0.00003 0.00005 0.00177 0.00160 0.00162 0.00146 -0.00121 -0.00094 -0.00104 -0.00077 0.00004 -0.00024 0.00014 -0.00014 -0.00003 -0.00004 0.00004 0.00004 0.00007 0.00010 0.00006 0.00008 -0.00004 -0.00007 -0.00003 -0.00006 -0.00011 0.00032 -0.00013 0.00000 -0.00005 -0.00001 0.00000 0.00047 0.00002 0.00003 -0.00004 -0.00003 0.00000 -0.00003 0.00007 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00003 0.00000 -0.00004 0.00000 0.00000 -0.00026 0.00001 0.00013 0.00013 0.00005 0.00004 0.00013 0.00001 0.00032 -0.00033 0.00017 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00004 -0.00003 -0.00001 -0.00010 0.00010 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00005 0.00000 0.00001 0.00003 -0.00004 -0.00001 -0.00003 0.00004 0.00001 -0.00005 0.00005 -0.00021 -0.00002 0.00154 0.00021 0.00029 0.00019 -0.00102 -0.00101 -0.00037 -0.00051 0.00021 0.00007 0.00009 0.00016 0.00003 0.00011 -0.00077 -0.00063 -0.00071 -0.00057 -0.00010 -0.00019 -0.00016 -0.00025 0.00010 0.00001 0.00002 -0.00006 -0.00003 -0.00003 0.00004 0.00004 0.00111 0.00111 0.00099 0.00098 -0.00083 -0.00057 -0.00082 -0.00056 0.00029 0.00002 0.00038 0.00011 0.00003 -0.00002 0.00011 0.00007 -0.00004 -0.00002 -0.00004 -0.00002 0.00005 0.00003 0.00009 0.00007 0.00014 0.00053 -0.00038 0.00004 -0.00002 0.00000 -0.00005 -0.00154 -0.00003 0.00003 -0.00005 -0.00001 -0.00001 0.00000 0.00012 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00016 0.00011 0.00016 0.00011 -0.00007 -0.00006 -0.00096 -0.00011 0.00025 0.00000 -0.00003 -0.00004 0.00004 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00001 -0.00005 0.00011 -0.00007 0.00003 0.00001 -0.00004 -0.00002 -0.00003 0.00005 -0.00002 0.00009 -0.00007 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00012 0.00187 -0.00082 -0.00088 -0.00084 -0.00252 -0.00234 -0.00055 -0.00085 0.00018 -0.00012 -0.00001 0.00013 -0.00007 0.00008 -0.00183 -0.00153 -0.00177 -0.00147 -0.00004 -0.00020 -0.00010 -0.00026 0.00068 0.00049 0.00053 0.00034 -0.00007 -0.00006 0.00007 0.00009 0.00288 0.00271 0.00261 0.00244 -0.00204 -0.00151 -0.00186 -0.00133 0.00033 -0.00023 0.00052 -0.00004 0.00000 -0.00005 0.00016 0.00011 0.00003 0.00008 0.00001 0.00006 0.00001 -0.00004 0.00006 0.00001 5.59758 3.57969 3.37534 3.04213 2.39490 1.89370 2.48466 2.91363 1.95957 2.70877 2.81474 2.67890 2.76788 2.68089 2.90804 2.77396 2.59149 2.07317 2.66561 2.07231 2.06743 2.66436 2.07089 2.67463 2.06821 2.06860 1.35728 1.39745 3.05304 1.71957 1.84908 1.78988 2.19534 1.84468 2.21617 2.02610 1.98866 2.07715 2.07688 2.12914 2.10197 2.08580 2.09542 2.19896 2.00971 2.07451 2.10166 2.13199 2.04950 2.14330 2.04702 2.09286 2.11167 2.10437 2.06714 2.11866 2.03042 2.13409 2.10833 2.07942 2.09544 2.09327 2.09289 2.09702 2.09042 2.09698 2.09579 -0.58171 1.18223 -2.98012 2.73451 1.37627 -0.46935 -0.96147 2.18891 -2.78271 0.35704 -0.00579 3.13396 0.00746 -3.13263 -3.14016 0.00294 3.09723 -0.04246 -0.03815 3.10534 -0.00172 3.13677 3.13366 -0.01104 0.01419 -3.13109 -3.12892 0.00899 -0.00199 3.13919 3.14111 -0.00090 0.06703 -3.08294 -3.07626 0.05695 3.09576 -0.04020 -0.03729 3.10993 0.00213 3.13776 -3.13568 -0.00005 -0.00051 3.14084 -3.13906 0.00229 -0.00025 -3.14152 -3.14142 0.00049 0.00150 -3.14040 -3.13984 0.00144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000556 0.000089 0.009393 0.002081 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.074877e-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 1 1 1 1 2 3 6 6 6 7 7 7 8 8 9 10 11 11 12 12 13 14 14 15 15 16 2 3 4 5 10 25 9 23 24 8 9 12 11 14 10 13 13 17 15 19 18 16 20 16 21 22 2.962 1.894 1.7864 1.6098 1.2673 1.0021 1.3148 1.5426 1.037 1.4334 1.4895 1.4176 1.4647 1.4187 1.5388 1.4679 1.3713 1.0971 1.4106 1.0966 1.094 1.4099 1.0959 1.4154 1.0944 1.0947 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 9 9 23 8 8 9 7 7 11 6 6 7 2 2 9 8 8 13 7 7 15 10 10 11 8 8 16 12 12 16 14 14 15 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 5 4 5 5 10 25 23 24 24 9 12 12 11 14 14 7 10 10 9 13 13 13 17 17 15 19 19 11 18 18 16 20 20 16 21 21 15 22 22 77.7759 80.0617 174.9172 98.518 105.9482 102.556 125.8392 105.6985 126.9631 116.0869 113.9435 119.0143 118.9944 121.9903 120.4343 119.509 120.0566 125.9914 115.1482 118.8603 120.419 122.1473 117.4319 122.8003 117.2849 119.9144 120.9909 120.5731 118.4358 121.3918 116.3292 122.2784 120.7983 119.1413 120.0604 119.936 119.9136 120.1504 119.7711 120.1489 120.08 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0006|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-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 = 0.0001|-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 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 3 4 5 2 4 5 1 1 23 23 24 24 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 11 11 6 6 7 7 2 2 9 9 8 8 17 17 7 7 19 19 8 8 20 20 12 12 21 1 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 2 2 2 3 3 3 10 10 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 14 14 14 14 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 10 10 10 25 25 25 9 13 7 10 7 10 11 14 11 14 6 10 6 10 15 19 15 19 13 17 13 17 16 20 16 20 2 13 2 13 11 18 11 18 10 18 10 18 16 21 16 21 15 22 15 22 14 22 14 -33.3292 67.7302 -170.8556 156.7233 78.9048 -26.8439 -54.944 125.549 -159.4061 20.5051 -0.3419 179.5694 0.428 -179.4941 -179.9139 0.164 177.5629 -2.3453 -2.0844 178.0073 -0.0962 179.7352 179.5512 -0.6174 0.7742 -179.4264 -179.3041 0.4953 -0.1096 179.8656 179.968 -0.0568 3.6756 -176.7947 -176.4064 3.1233 177.4908 -2.217 -2.0302 178.262 0.1031 179.7933 -179.6912 -0.001 -0.0287 179.9598 -179.8636 0.1248 -0.0159 -180.0007 -179.9908 0.0244 0.0856 -179.9296 -179.9029 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 230.17629999999986 AuxInfo=1/0/N:16,15,14,12,11,13,8,7,10,9,6,3,4,5,2,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:25SOOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s6s7;s2s9;s8;s7;s10s11;s8;s12;s14s15;s11;s13;s12;s14;s15;s16;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.643124 0.000000 1.632324 2.578939 0.000000 1.451319 2.522288 2.495459 0.000000 1.451572 2.499694 2.487001 2.513043 0.000000 3.543796 2.773680 4.483154 3.076940 4.688687 0.000000 4.670660 3.683717 6.031932 4.479871 5.223176 2.456485 0.000000 5.170663 4.171820 6.618625 5.236960 5.358651 3.740929 1.415236 0.000000 3.432314 2.401808 4.683582 3.324982 4.213410 1.418564 1.404347 2.432889 0.000000 2.593217 1.363534 3.867792 3.061511 3.131358 2.416405 2.432666 2.808452 1.395148 0.000000 4.634326 3.650251 6.046572 5.054863 4.536227 4.206966 2.432949 1.404407 2.788808 2.414031 0.000000 5.741296 4.851639 7.036913 5.275588 6.427120 2.866903 1.404418 2.432950 2.449996 3.723781 3.712188 0.000000 3.400591 2.372771 4.717925 4.075241 3.348941 3.696942 2.808510 2.432678 2.414105 1.391763 1.395095 4.212857 0.000000 6.531429 5.576243 8.009011 6.506069 6.643301 4.889326 2.432963 1.404443 3.712144 4.212824 2.450071 2.788830 3.723805 0.000000 6.984949 6.094857 8.350733 6.533731 7.522211 4.262015 2.432734 2.808544 3.723767 4.865343 4.212880 1.395136 5.060521 2.414089 0.000000 7.323243 6.396799 8.776962 7.065776 7.615450 5.098363 2.808590 2.432846 4.212866 5.060563 3.723949 2.414073 4.865468 1.395257 1.391699 0.000000 5.415735 4.513741 6.802482 5.943140 5.072292 5.294509 3.425535 2.169942 3.876602 3.391288 1.087982 4.598691 2.142868 2.702506 4.863543 4.092179 0.000000 3.448997 2.614420 4.595160 4.424449 3.047111 4.571593 3.895182 3.412128 3.402222 2.156871 2.149259 5.299488 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3.436966 1.094449 2.181082 5.975613 7.329973 2.478598 4.344983 0.000000 9.471821 7.551456 8.388696 8.761117 10.796929 6.307698 3.941493 3.450074 5.430753 6.301363 4.672712 3.438757 5.908543 2.176331 2.180496 1.094654 4.784870 6.832732 4.330407 2.508633 2.513715 0.000000 2.383766 2.580238 2.928194 1.067944 3.585700 1.542641 3.933639 5.052700 2.558878 2.938072 5.201780 4.517683 4.386168 6.338460 5.920836 6.707437 6.269679 4.988562 4.152518 7.218682 6.557515 7.787777 0.000000 4.458797 3.778649 4.337588 3.065869 5.578108 1.036980 2.660325 4.069579 2.000822 3.358839 4.814585 2.645319 4.562434 5.066022 4.019180 5.052998 5.894438 5.498831 2.033898 6.098550 4.502908 6.077617 2.180250 0.000000 2.370352 4.099672 1.002103 3.049500 2.731443 4.134428 5.422295 6.100363 4.442850 4.362217 5.985984 6.094488 5.232694 7.243442 7.237183 7.750836 6.810971 5.555899 5.980151 7.915922 7.906063 8.727989 3.362955 4.616499 0.000000 1.0898774 0.2257177 0.2036933 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= 183 183 183 183 183 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35873 LenC2= 6169 LenP2D= 20294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.26D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1138.30353324715 -1138.05092723954 0.252606007608 -1138.63692594812 -0.585998708584 -1137.17130484061 1.465621107514 -1138.77632731338 -1.605022472772 -1138.90348264816 -0.127155334774 -1138.92345472468 -0.019972076527 -1138.92417982866 -0.000725103981 -1138.92449791797 -0.000318089310 -1138.92456818108 -0.000070263111 -1138.92457299080 -0.000004809719 -1138.92444756852 0.000125422283 -1138.92444748702 0.000000081504 -1138.92444792285 -0.000000435835 -1138.92444803136 -0.000000108513 -1138.92444806581 -0.000000034444 -1138.92444806806 -0.000000002256 -1138.92444806829 -0.000000000222 -1138.92444806831 -0.000000000024 -1138.92444806833 -0.000000000023 -1138.92444807 20 1.136654624469e+03 -5.161934362416e+03 1.644212376115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626636. IVT= 124992 IEndB= 124992 NGot= 2818572288 MDV= 2667215161 LenX= 2667215161 LenY= 2667180124 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.17524526e-01 2.98429972e-01 -1.30420405e+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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.015598421 0.000219038 -0.027319811 -0.006378290 0.009059187 -0.091148525 0.055288401 0.029341500 -0.041714089 -0.038103232 0.127961887 0.087251052 0.021552991 -0.149209104 0.070092394 -0.007389800 -0.025256524 -0.003035775 -0.007930893 0.007035513 0.000215100 -0.001923955 -0.008206850 0.000847199 0.035743025 0.052600293 -0.009055682 -0.034780162 -0.008410568 0.007977750 0.018310104 -0.018042609 -0.003846866 -0.017676502 0.011657975 0.003203503 -0.013195923 -0.023607970 0.003053198 -0.021317395 -0.000479840 0.004570479 0.007104999 0.021911721 -0.001970402 -0.007178173 -0.023835527 0.002120455 -0.003074068 -0.003727645 0.000540037 0.005337390 -0.002071397 -0.000637518 0.004483772 0.005427337 -0.001007839 0.001031099 -0.005913810 0.000005908 -0.003443697 0.005038223 0.000603014 -0.006048921 -0.001586690 0.001310724 0.003105869 0.002024795 0.001526359 -0.003034580 0.002682019 0.001546989 0.003919518 -0.004610956 -0.005127654 0.149209104 0.032319902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1139.06986066097 -1139.06990595481 -0.000045293832 -1139.06987342946 0.000032525346 -1139.06990831258 -0.000034883124 -1139.06996799507 -0.000059682482 -1139.06996194313 0.000006051934 -1139.06996816198 -0.000006218845 -1139.06996828045 -0.000000118478 -1139.06996835854 -0.000000078083 -1139.06996836217 -0.000000003633 -1139.06996836249 -0.000000000318 -1139.06996836246 0.000000000026 -1139.06996836248 -0.000000000016 -1139.06996836249 -0.000000000008 -1139.06996836 14 1.134577902525e+03 -4.958515868983e+03 1.545090327849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626636. IVT= 124992 IEndB= 124992 NGot= 2818572288 MDV= 2667215161 LenX= 2667215161 LenY= 2667180124 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 -88.230439 -18.784593 -18.760476 -18.750578 -18.746939 -14.048991 -10.016935 -10.006914 -9.968053 -9.967437 -9.961870 -9.959046 -9.954753 -9.953978 -9.953662 -9.943964 -7.822027 -5.842237 -5.841906 -5.835234 -0.977554 -0.947070 -0.886233 -0.874075 -0.862861 -0.831728 -0.779342 -0.732441 -0.711481 -0.666643 -0.609632 -0.604858 -0.587819 -0.572235 -0.525962 -0.498548 -0.472877 -0.464520 -0.457584 -0.437273 -0.431016 -0.420944 -0.414519 -0.402955 -0.393181 -0.381347 -0.372946 -0.361303 -0.356205 -0.346426 -0.340544 -0.332254 -0.311831 -0.310811 -0.271768 -0.258832 -0.248572 -0.242060 -0.234567 -0.229714 -0.220158 -0.209562 -0.169698 -0.105186 -0.072969 -0.069098 -0.042858 -0.039016 0.010734 0.021593 0.030322 0.070843 0.079221 0.083084 0.090642 0.093296 0.100398 0.122392 0.140049 0.142534 0.161255 0.176138 0.188603 0.189909 0.207086 0.214451 0.222736 0.239118 0.252323 0.258881 0.263028 0.267794 0.286241 0.304074 0.311017 0.322637 0.325043 0.326293 0.330615 0.335007 0.352345 0.354744 0.368648 0.371377 0.375084 0.390688 0.392569 0.406128 0.420986 0.428272 0.439973 0.446410 0.457899 0.461872 0.484383 0.490391 0.501289 0.528845 0.538091 0.542333 0.549763 0.572538 0.588176 0.594665 0.605579 0.612808 0.622832 0.643436 0.671038 0.683279 0.684333 0.706060 0.710566 0.734924 0.747234 0.762894 0.780891 0.808245 0.829378 0.842325 0.872711 0.876573 0.903071 0.911859 0.931123 0.941541 0.945910 0.967690 0.977638 1.003905 1.043722 1.065212 1.090871 1.124318 1.142652 1.174424 1.181732 1.208810 1.271962 1.305845 1.364725 1.411745 1.428024 1.493370 1.696378 1.732089 5.024828 5.035785 5.120526 7.188645 22.205258 22.432442 22.524119 22.527269 22.537567 22.597483 22.640920 22.663417 22.700862 22.740445 31.482072 41.376805 41.442576 41.536841 41.549212 191.388205 121.097438 29.116498 29.120237 29.118928 29.117425 22.045856 15.955296 15.954394 15.953086 15.953296 15.954221 15.954321 15.955458 15.955553 15.954266 15.953468 18.405672 17.470183 17.472558 17.480140 2.593033 2.573510 2.009680 2.764740 2.723764 1.575250 1.553618 1.661023 1.700027 1.678836 1.617892 2.870129 1.610655 1.537171 1.194779 1.462782 1.554732 1.407989 1.661207 1.570164 1.263356 1.485816 1.134145 2.179881 1.883357 1.632211 1.310526 1.735216 1.946812 1.494661 1.664581 1.894574 1.636944 1.843437 1.280264 2.234964 1.418885 2.251214 2.353583 2.398777 2.425155 2.511320 1.782119 1.477450 1.652984 3.071333 1.770741 3.003314 2.048681 2.771423 1.365552 1.303956 1.467060 1.263272 1.646733 1.491581 1.220667 1.493260 1.362524 1.842353 1.808410 1.712382 1.332718 1.128365 1.536814 1.259027 1.284158 1.712835 1.594466 1.327729 1.575135 1.442980 1.998843 2.035000 1.470587 2.083942 1.449178 1.777277 1.546099 2.006309 1.608027 1.882373 1.548175 2.112884 1.832540 1.663768 2.176693 2.019034 2.248070 2.107504 2.342977 2.438578 1.667131 2.638290 2.282842 2.397241 2.665703 2.131482 1.837037 2.441923 2.637862 2.316411 3.357236 2.730569 2.649177 2.568354 2.345028 2.441833 2.593253 2.690297 2.465134 2.477571 2.351917 2.437840 2.515991 2.546177 2.494776 2.518270 2.512468 2.757461 2.985355 2.831899 2.889101 2.783298 3.093545 2.894944 2.929319 2.935082 2.965394 2.791834 2.949776 2.792970 2.628891 2.962870 2.680789 2.963843 2.880116 2.696034 2.854900 4.710333 2.819510 3.834649 3.137447 4.546663 5.064464 5.214735 13.813883 13.817606 13.882468 29.602732 57.416892 57.408710 57.406260 57.402632 57.398980 57.403128 57.403586 57.397553 57.389974 57.380296 80.066936 105.862531 105.855372 105.847144 105.843032 495.057174 1.134577902525D+03 PT15288.400S 2017-07-21T08:44:04.000+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 S O O O O N C C C C C C C C C C H H H H H H H H H 1.271951 -0.492786 -0.567490 -0.485054 -0.484546 -0.687456 0.278787 0.479414 0.180207 0.183951 -0.494658 -0.358568 -0.345682 -0.444372 -0.280139 -0.238319 0.244516 0.255073 0.205578 0.249621 0.236091 0.236457 0.326582 0.316652 0.414191 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0.21153 0.61585 0.73342 0.59809 0.25275 0.49149 0.40909 1.13257 0.85907 0.97919 0.88156 1.04449 1.29949 1.00755 0.21778 0.42520 0.34616 1.13264 0.85925 0.96056 0.96585 1.17674 1.11599 1.04593 0.53576 0.43088 0.41011 1.13258 0.85920 0.95400 0.98000 1.08158 1.12431 1.15013 0.35214 0.51408 0.49819 1.13285 0.85892 0.98032 1.02182 0.95897 1.15509 1.15094 0.35928 0.47141 0.49403 1.15972 0.83044 0.87280 0.84787 1.10894 0.94897 0.87764 0.36390 0.12097 0.30050 1.17432 0.81380 0.75032 0.47074 0.88708 0.90852 0.81881 -0.12223 -0.16125 0.12676 1.17435 0.81382 0.75628 0.46356 0.91607 0.89253 0.79850 -0.11417 -0.22083 0.08765 1.17452 0.81373 0.77278 0.44275 0.89710 0.88374 0.74083 0.02595 0.10702 0.15772 1.17458 0.81382 0.79359 0.34993 0.84544 0.89233 0.74598 0.04308 0.12298 0.13397 1.17444 0.81395 0.76181 0.55096 0.93019 0.89632 0.76434 0.14063 0.10736 0.21784 1.17438 0.81401 0.75427 0.54916 0.91513 0.90877 0.78680 0.10063 0.10518 0.21938 1.17439 0.81402 0.75582 0.55966 0.91666 0.91317 0.78481 0.04622 0.16036 0.18948 1.17439 0.81399 0.75539 0.56275 0.90611 0.91830 0.78564 0.07513 0.18702 0.22810 1.17441 0.81412 0.75651 0.54198 0.90605 0.91783 0.77909 0.04765 0.13066 0.18466 1.17443 0.81412 0.75886 0.53680 0.93522 0.89107 0.77226 0.15385 -0.00058 0.18709 0.51312 0.24180 0.50828 0.22325 0.51587 0.25945 0.51423 0.23391 0.51399 0.23960 0.51402 0.24035 0.42460 0.13790 0.49819 0.22731 0.47731 0.16587 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 S O O O O N C C C C C C C C C C H H H H H H H H H 0.986908 -0.193048 -0.633720 -0.646215 -0.583634 -0.431740 0.333132 0.432240 -0.016133 0.084303 -0.357838 -0.327710 -0.314597 -0.406805 -0.252965 -0.223120 0.245081 0.268468 0.224683 0.251858 0.246408 0.245633 0.437497 0.274498 0.356815 0.00000 -4.80395217e+00 -3.74154159e-01 -4.03621664e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.2104 -0.9510 -1.0259 12.2903 -123.4384 -89.6516 -101.1353 -10.8326 0.0443 3.0105 -18.6967 15.0902 3.6065 -10.8326 0.0443 3.0105 -407.0251 -15.9714 -4.5409 -79.2308 -55.9835 -25.2443 -38.4133 3.0538 -11.7723 -24.8950 -6256.0688 -910.2566 -407.3743 -577.7040 46.0600 -200.8021 -42.8330 -94.4007 -102.9319 -1102.6198 -974.8307 -218.3238 -42.3984 -53.1836 -27.1159 0 -1139.0699684 4.996E-9 4.047E-5 -13.9005173,11.2191774,2.6813399,-8.0537392,0.0329227,2.2381974 C01 [X(C10H9N1O4S1)] -4.8039522 -0.3741542 -0.4036217 @ 0.000006364 0.000025419 0.000170279 0.000006190 -0.000034486 -0.000063942 -0.000005530 0.000013956 -0.000028370 0.000156659 0.000013732 -0.000034167 0.000010437 -0.000018276 -0.000075139 0.000024563 -0.000077477 -0.000040645 -0.000001764 0.000001469 0.000003549 -0.000010928 -0.000010703 -0.000001870 -0.000053826 0.000105927 0.000032801 0.000026641 -0.000064796 0.000013950 0.000000013 0.000008101 -0.000000940 0.000006513 -0.000004013 -0.000000021 0.000004480 0.000004370 -0.000017595 0.000007161 -0.000001239 -0.000005638 -0.000008874 -0.000003561 -0.000001907 0.000000084 0.000012910 0.000003614 -0.000001207 -0.000000999 -0.000004491 -0.000001961 -0.000000013 -0.000015442 0.000001381 -0.000001432 0.000005685 -0.000002397 0.000003348 -0.000004671 0.000001778 0.000001520 0.000005102 -0.000000823 -0.000000043 -0.000001565 -0.000144150 0.000026186 0.000055378 -0.000015004 -0.000000739 0.000002908 -0.000005799 0.000000838 0.000003137 230.17629999999986 AuxInfo=1/0/N:16,15,14,12,11,13,8,7,10,9,6,2;3,4,5,1/E:;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.1;3.1,4.3/rA:25S3O1OOO1N2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s7;s6s7;s2s9;s8;s7;s10s11;s8;s12;s14s15;s11;s13;s12;s14;s15;s16;s4;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000146011 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H9NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.17629999999986 0 1 AuxInfo=1/0/N:16,15,14,12,11,13,8,7,10,9,6,2;3,4,5,1/E:;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.1;3.1,4.3/rA:25S3O1OOO1N2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s7;s6s7;s2s9;s8;s7;s10s11;s8;s12;s14s15;s11;s13;s12;s14;s15;s16;s4;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17323.inp" -scrdir="/scratch/" chk=000146011-Freq.chk nprocshared=8 mem=21GB #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 000146011 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000206 0.000049 0.033959 0.013109 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.442322e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1139.7777289098 186 432 186 62 62 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 25 25 25 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 0 230.17629999999986 AuxInfo=1/0/N:16,15,14,12,11,13,8,7,10,9,6,2;3,4,5,1/E:;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.1;3.1,4.3/rA:25S3O1OOO1N2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s7;s6s7;s2s9;s8;s7;s10s11;s8;s12;s14s15;s11;s13;s12;s14;s15;s16;s4;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.962038 0.000000 1.894007 3.159938 0.000000 1.786353 3.184074 2.789376 0.000000 1.609807 4.567741 2.802547 2.651951 0.000000 3.724322 2.741953 3.666205 2.581473 5.027360 0.000000 5.652176 3.761480 4.909012 4.943820 7.063328 2.499880 0.000000 6.427003 4.196247 5.501942 6.033243 7.900905 3.756903 1.433406 0.000000 4.261529 2.439039 3.821546 3.580823 5.723156 1.314850 1.489526 2.518830 0.000000 3.843919 1.267336 3.494877 3.783211 5.434641 2.411724 2.607546 2.929511 1.538809 0.000000 6.119256 3.632044 5.233242 6.102572 7.650366 4.207194 2.515359 1.464704 2.898102 2.476407 0.000000 6.493048 4.972909 5.767544 5.487161 7.760977 3.016698 1.417621 2.456471 2.542768 3.924373 3.802381 0.000000 5.008985 2.395993 4.357163 5.195833 6.573290 3.728924 2.934897 2.490411 2.569840 1.467938 1.371349 4.351129 0.000000 7.779790 5.613866 6.735428 7.321659 9.210216 4.957171 2.463847 1.418669 3.819214 4.347340 2.497892 2.819349 3.765975 0.000000 7.831144 6.211095 6.951492 6.878168 9.087644 4.425145 2.461427 2.839085 3.836154 5.067623 4.303746 1.410573 5.182543 2.443925 0.000000 8.399843 6.480513 7.376014 7.688676 9.743845 5.230572 2.846840 2.459418 4.336119 5.239111 3.795449 2.446537 4.948252 1.409909 1.415355 0.000000 7.026935 4.531408 6.061119 7.142499 8.540944 5.304027 3.484835 2.195945 3.994438 3.472248 1.097073 4.650932 2.141202 2.690099 4.899217 4.096955 0.000000 5.170668 2.629449 4.619265 5.670274 6.697743 4.589118 4.028786 3.493742 3.548347 2.185488 2.163319 5.445166 1.094038 4.660124 6.250909 5.924829 2.502853 0.000000 6.297482 5.163689 5.757345 5.052973 7.439917 2.744076 2.189445 3.458446 2.782905 4.306946 4.699749 1.096619 5.028115 3.915704 2.159962 3.429928 5.626601 6.106550 0.000000 8.478904 6.196314 7.369282 8.184300 9.930154 5.903501 3.453575 2.174324 4.691277 4.950921 2.703821 3.915208 4.073072 1.095868 3.438551 2.176388 2.430618 4.783039 5.011569 0.000000 8.562436 7.137357 7.717921 7.468751 9.727384 5.096019 3.449447 3.933530 4.714992 6.046520 5.398194 2.174235 6.254516 3.436966 1.094449 2.181082 5.975612 7.329973 2.478598 4.344983 0.000000 9.471821 7.551456 8.388696 8.761118 10.796929 6.307697 3.941493 3.450074 5.430753 6.301363 4.672712 3.438757 5.908543 2.176331 2.180497 1.094654 4.784869 6.832731 4.330407 2.508633 2.513716 0.000000 2.383766 2.580237 2.928194 1.067945 3.585700 1.542641 3.933639 5.052699 2.558877 2.938071 5.201780 4.517683 4.386167 6.338460 5.920835 6.707437 6.269678 4.988562 4.152518 7.218681 6.557514 7.787777 0.000000 4.458796 3.778649 4.337588 3.065870 5.578108 1.036979 2.660326 4.069579 2.000822 3.358838 4.814585 2.645319 4.562434 5.066021 4.019180 5.052998 5.894437 5.498831 2.033898 6.098550 4.502908 6.077617 2.180250 0.000000 2.370353 4.099672 1.002103 3.049500 2.731444 4.134428 5.422296 6.100363 4.442850 4.362217 5.985984 6.094489 5.232694 7.243441 7.237183 7.750836 6.810970 5.555900 5.980151 7.915922 7.906063 8.727989 3.362955 4.616500 0.000000 C10H9NO4S 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 0 230.17629999999986 AuxInfo=1/0/N:16,15,14,12,11,13,8,7,10,9,6,2;3,4,5,1/E:;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.1;3.1,4.3/rA:25S3O1OOO1N2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s7;s6s7;s2s9;s8;s7;s10s11;s8;s12;s14s15;s11;s13;s12;s14;s15;s16;s4;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0898776 0.2257177 0.2036933 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35873 LenC2= 6169 LenP2D= 20294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.26D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1138.52124553698 -1138.49906122490 0.022184312085 -1133.38081414134 5.118247083557 -1138.45050620011 -5.069692058766 -1136.33283727775 2.117668922358 -1138.99145269595 -2.658615418205 -1139.01520890052 -0.023756204571 -1139.06373467866 -0.048525778133 -1139.06893371927 -0.005199040616 -1139.06964294062 -0.000709221349 -1139.06981202174 -0.000169081115 -1139.06985632258 -0.000044300842 -1139.06985715807 -0.000000835490 -1139.06988828385 -0.000031125777 -1139.06994640364 -0.000058119793 -1139.06997184116 -0.000025437523 -1139.06997473614 -0.000002894983 -1139.07001619538 -0.000041459237 -1139.07001593126 0.000000264117 -1139.07001612024 -0.000000188975 -1139.07001638638 -0.000000266144 -1139.07001648419 -0.000000097809 -1139.07001648846 -0.000000004267 -1139.07001648899 -0.000000000530 -1139.07001648902 -0.000000000034 -1139.07001648902 0.000000000000 -1139.07001649 26 1.134577664530e+03 -4.958515360765e+03 1.545089950836e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626940. IVT= 125296 IEndB= 125296 NGot= 2818572288 MDV= 2667214857 LenX= 2667214857 LenY= 2667179820 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509265. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.86D-15 1.28D-09 XBig12= 1.38D+03 1.90D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.86D-15 1.28D-09 XBig12= 5.83D+02 4.64D+00. 75 vectors produced by pass 2 Test12= 9.86D-15 1.28D-09 XBig12= 2.58D+00 2.44D-01. 75 vectors produced by pass 3 Test12= 9.86D-15 1.28D-09 XBig12= 4.26D-03 2.01D-02. 66 vectors produced by pass 4 Test12= 9.86D-15 1.28D-09 XBig12= 1.27D-06 8.81D-05. 14 vectors produced by pass 5 Test12= 9.86D-15 1.28D-09 XBig12= 8.94D-11 9.74D-07. 3 vectors produced by pass 6 Test12= 9.86D-15 1.28D-09 XBig12= 9.88D-15 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 383 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.619 7.047 152.535 -19.703 5.770 85.446 654.979 14.186 347.670 -85.348 30.321 175.485 (Enter /mnt/data/applications/G09/g09/l716.exe) PT999.200S 2017-07-21T08:46:25.000+02:00 -88.23044 -18.78460 -18.76047 -18.75058 -18.74695 -14.04899 -10.01694 -10.00692 -9.96806 -9.96744 -9.96188 -9.95905 -9.95476 -9.95398 -9.95367 -9.94397 -7.82203 -5.84224 -5.84191 -5.83523 -0.97756 -0.94707 -0.88624 -0.87407 -0.86286 -0.83173 -0.77935 -0.73244 -0.71149 -0.66665 -0.60964 -0.60486 -0.58782 -0.57224 -0.52597 -0.49855 -0.47288 -0.46452 -0.45759 -0.43728 -0.43102 -0.42095 -0.41453 -0.40296 -0.39319 -0.38135 -0.37295 -0.36131 -0.35621 -0.34643 -0.34055 -0.33226 -0.31183 -0.31081 -0.27177 -0.25883 -0.24857 -0.24206 -0.23457 -0.22972 -0.22016 -0.20956 -0.16970 -0.10519 -0.07298 -0.06910 -0.04286 -0.03902 0.01073 0.02159 0.03032 0.07083 0.07923 0.08307 0.09063 0.09329 0.10039 0.12239 0.14003 0.14251 0.16125 0.17611 0.18859 0.18985 0.20706 0.21442 0.22264 0.23910 0.25231 0.25884 0.26297 0.26774 0.28622 0.30406 0.31098 0.32260 0.32504 0.32627 0.33060 0.33500 0.35234 0.35473 0.36864 0.37138 0.37512 0.39067 0.39255 0.40612 0.42097 0.42826 0.43997 0.44641 0.45792 0.46185 0.48438 0.49039 0.50129 0.52885 0.53809 0.54233 0.54975 0.57254 0.58818 0.59466 0.60559 0.61281 0.62284 0.64344 0.67104 0.68328 0.68434 0.70607 0.71060 0.73494 0.74723 0.76291 0.78091 0.80824 0.82938 0.84235 0.87271 0.87657 0.90305 0.91186 0.93112 0.94149 0.94590 0.96768 0.97765 1.00390 1.04370 1.06518 1.09081 1.12430 1.14261 1.17436 1.18171 1.20880 1.27196 1.30584 1.36472 1.41172 1.42803 1.49335 1.69637 1.73208 5.02480 5.03583 5.12052 7.18866 22.20525 22.43243 22.52411 22.52726 22.53756 22.59747 22.64091 22.66341 22.70085 22.74044 31.48207 41.37681 41.44258 41.53684 41.54921 191.38821 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 S O O O O N C C C C C C C C C C H H H H H H H H H 0.986898 -0.193005 -0.633705 -0.646219 -0.583632 -0.431627 0.333240 0.432234 -0.016348 0.084195 -0.357783 -0.327691 -0.314618 -0.406812 -0.252972 -0.223101 0.245071 0.268505 0.224673 0.251862 0.246421 0.245628 0.437474 0.274499 0.356813 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 S O O O O N C C C C C C C C C C 0.986898 -0.193005 -0.276892 -0.208745 -0.583632 -0.157128 0.333240 0.432234 -0.016348 0.084195 -0.112711 -0.103018 -0.046113 -0.154951 -0.006551 0.022527 0.00000 -4.82783469e+00 5.63811342e-02 2.64616050e-01 2.84619089e+02 7.04653977e+00 1.52534665e+02 -1.97030229e+01 5.77046652e+00 8.54463208e+01 0.0011 0.0015 0.0022 4.1606 7.4374 15.3818 19.6263 24.3840 58.7114 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 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 19.4639 24.2903 58.7057 67.4618 85.3757 113.1482 126.1708 160.0596 198.2430 206.2541 279.9719 310.6616 311.3368 317.3591 367.9380 396.3505 401.4137 407.9393 469.3725 495.5081 509.0663 515.6254 533.8596 597.3063 620.1915 681.3515 692.5128 734.1274 761.7305 800.4209 839.6201 845.1179 873.3381 897.7895 898.2211 912.0691 964.7571 997.6101 998.8245 1008.4913 1034.2244 1042.9488 1093.3937 1138.1837 1176.6605 1184.5597 1212.6806 1245.3903 1271.9274 1328.1045 1381.8598 1390.4283 1393.0944 1447.0988 1485.9557 1535.0691 1570.8352 1580.1059 1616.3068 1625.1034 2311.5344 3125.0891 3128.6318 3137.6453 3154.0596 3173.5900 3174.8726 3377.3882 3466.1143 8.3273 5.7719 9.0983 8.5306 7.4163 8.8005 6.1545 7.3152 4.3447 2.4527 7.2363 3.8019 3.1587 2.5742 6.1861 5.9364 3.9192 7.6001 5.8402 9.5609 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