Gaussian 09 GINC-KIMIK2031 CBGUSER 000127992 EM64L-G09RevD.01 3-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 234.16499999999985 0 1 AuxInfo=1/0/N:16,12,15,8,10,11,9,13,14,7,3,4,5,6,2,1/E:(13,14)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:29SOOOO1O1NCC3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;;s8;s7s8;s9;s9;s3s11;s2s13;s12s14;s7;s8;s8;s10;s10;s11;s12;s15;s7;s16;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6337.inp" -scrdir="/scratch/" chk=000127992.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000127992 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 3 3 4 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 15 16 16 16 2 4 5 6 14 13 28 29 10 16 24 9 10 17 18 11 12 19 20 13 21 15 22 14 15 23 25 26 27 1.6438 1.6324 1.4513 1.4515 1.3622 1.3621 0.9727 0.986 1.459 1.4556 1.0196 1.4912 1.5354 1.0982 1.0983 1.3948 1.395 1.0975 1.0978 1.395 1.0874 1.3949 1.0868 1.395 1.3948 1.0866 1.0949 1.0949 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 13 1 10 10 16 9 9 9 10 10 17 8 8 11 7 7 7 8 8 19 9 9 13 9 9 15 3 3 11 2 2 13 12 12 14 7 7 7 25 25 26 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 4 5 6 5 6 6 14 28 29 16 24 24 10 17 18 17 18 18 11 12 12 8 19 20 19 20 20 13 21 21 15 22 22 11 14 14 13 15 15 14 23 23 25 26 27 26 27 27 103.8602 109.0104 107.6259 107.9045 107.3551 119.9308 118.9452 108.4974 115.2763 110.8549 109.5615 109.335 112.1132 109.7185 109.4875 109.8876 109.9609 105.4578 119.9955 120.0025 120.002 111.5739 109.6752 109.8965 109.1727 109.177 107.242 119.9976 120.3568 119.6454 120.0033 120.7151 119.2816 119.4686 120.5359 119.9955 120.5284 119.465 120.0066 119.995 119.5762 120.4288 111.2662 111.5927 109.4264 109.1152 107.4364 107.8573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 2 5 6 1 1 28 28 16 16 16 24 24 24 10 10 10 24 24 24 10 10 17 17 18 18 9 9 9 17 17 17 18 18 18 8 8 12 12 8 8 11 11 9 9 21 21 9 9 22 22 3 3 11 11 2 2 13 13 1 1 1 1 1 1 2 2 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 2 2 4 4 4 14 14 13 13 10 10 10 10 10 10 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 14 14 14 29 29 29 13 15 11 14 8 19 20 8 19 20 25 26 27 25 26 27 11 12 11 12 11 12 7 19 20 7 19 20 7 19 20 13 21 13 21 15 22 15 22 3 14 3 14 14 23 14 23 2 15 2 15 12 23 12 23 -174.8233 -59.9933 71.5507 -46.6525 -162.2661 67.1678 89.9372 -90.0054 -178.4697 1.5727 178.0821 -60.8245 56.8328 57.3269 178.4203 -63.9224 60.7893 -61.3485 179.3581 -178.3214 59.5408 -59.7526 -89.9965 90.0311 32.3943 -147.5781 147.6824 -32.29 -178.8884 59.726 -57.2218 58.8169 -62.5687 -179.5165 -56.837 -178.2226 64.8297 -179.9757 0.1469 -0.0033 -179.8807 179.9724 -0.1217 0.0 179.9059 -179.9579 -0.0001 -0.0796 179.8782 0.0067 -179.9066 -179.9006 0.1862 0.0219 179.9642 -179.9355 0.0068 179.9328 -0.1547 -0.0101 179.9024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 148 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40277 LenC2= 6899 LenP2D= 22304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.69D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 114 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00202 0.00213 0.00310 0.00391 0.00412 0.00559 0.00954 0.01189 0.01449 0.01565 0.01629 0.01845 0.02143 0.02159 0.02163 0.02189 0.02401 0.02656 0.03350 0.04196 0.04598 0.05537 0.05591 0.05995 0.07035 0.07633 0.08980 0.09211 0.09614 0.11106 0.12149 0.12350 0.12721 0.12887 0.14559 0.15428 0.15833 0.15931 0.16039 0.16098 0.16431 0.17105 0.19598 0.20772 0.21329 0.22175 0.22499 0.22608 0.23139 0.23864 0.24725 0.24916 0.28507 0.32199 0.33709 0.33862 0.33886 0.33954 0.34112 0.34212 0.34302 0.34702 0.35139 0.35188 0.35327 0.37360 0.38309 0.41128 0.44165 0.44389 0.44514 0.45008 0.48493 0.50263 0.50805 0.51412 0.68837 1.47772 3.01359 21.20665 RFO step: Lambda=-2.67241973D-07. 1 2 3 0.00259252 0.00000413 0.00000000 0.00000423 0.00000304 0.00000304 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 5.59285 3.56498 3.42341 3.03221 2.39237 2.41084 3.23315 1.89323 2.77323 2.78520 1.94164 2.85443 2.95098 2.08397 2.09818 2.61370 2.79359 2.09192 2.11381 2.75623 2.06951 2.59259 2.07354 2.93653 2.78343 2.06880 2.08922 2.10961 2.08572 1.30543 1.48809 3.01143 1.71343 1.86399 1.77299 2.10893 2.22171 1.85889 2.02197 1.96828 1.97430 1.96791 1.93869 1.91504 1.87809 1.88445 1.87651 2.12732 2.06094 2.09487 1.91686 1.88537 1.98256 1.90278 1.91213 1.86190 2.11936 2.12085 2.04289 2.14369 2.04952 2.08990 2.13416 2.08726 2.06174 2.09590 2.14231 2.04485 2.10129 2.13848 2.04341 1.91115 1.99511 1.91173 1.87790 1.87586 1.88826 -0.48539 1.25659 -2.28957 2.73483 1.28987 -0.53905 -0.97859 2.17978 -2.73017 0.41915 -2.92395 -0.85060 1.21113 1.04531 3.11866 -1.10279 1.07569 -1.03248 3.12869 -2.89635 1.27866 -0.84335 -1.91393 1.21642 0.19575 -2.95708 2.26817 -0.88466 3.07514 1.01254 -1.01903 0.93122 -1.13138 3.12024 -1.08950 3.13109 1.09952 3.13238 -0.02449 0.00224 3.12855 -3.12942 0.02537 0.00115 -3.12724 3.12814 -0.02107 0.00117 3.13514 0.01594 -3.12928 -3.13914 -0.00118 0.04468 -3.11277 -3.08951 0.03623 3.09143 -0.04673 -0.03385 3.11118 -0.00015 0.00000 0.00004 0.00001 -0.00015 0.00014 0.00018 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00023 0.00003 -0.00010 0.00001 0.00020 -0.00063 0.00019 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00025 0.00018 0.00007 -0.00004 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00012 -0.00011 -0.00008 0.00013 -0.00005 -0.00017 -0.00017 -0.00009 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00006 -0.00006 -0.00003 -0.00003 0.00002 0.00000 0.00002 0.00001 0.00008 0.00007 0.00011 0.00011 -0.00001 0.00004 0.00012 -0.00001 -0.00008 -0.00004 -0.00003 0.00000 0.00011 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00005 0.00005 0.00001 0.00001 -0.00001 0.00008 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00071 0.00056 -0.00003 0.00006 -0.00011 -0.00016 -0.00171 -0.00056 -0.00012 0.00031 0.00016 0.00011 0.00013 -0.00004 0.00003 -0.00012 0.00000 -0.00001 -0.00004 0.00011 -0.00007 -0.00002 -0.00003 0.00013 -0.00007 -0.00004 0.00003 0.00007 0.00005 -0.00013 -0.00001 0.00008 -0.00006 -0.00010 0.00011 -0.00002 0.00004 0.00006 -0.00011 0.00012 -0.00007 -0.00005 -0.00008 0.00012 -0.00001 -0.00001 -0.00001 -0.00002 0.00020 0.00019 0.00648 0.00110 0.00065 0.00083 -0.00215 -0.00194 0.00206 0.00214 0.00191 0.00180 0.00190 0.00128 0.00116 0.00126 -0.00128 -0.00129 -0.00134 -0.00061 -0.00063 -0.00068 -0.00039 -0.00026 -0.00049 -0.00035 -0.00051 -0.00037 -0.00051 -0.00042 -0.00039 -0.00045 -0.00037 -0.00034 -0.00038 -0.00029 -0.00027 0.00021 0.00002 0.00007 -0.00013 -0.00018 -0.00020 -0.00004 -0.00006 -0.00029 -0.00037 -0.00011 -0.00018 0.00034 0.00009 0.00036 0.00011 0.00076 0.00056 0.00083 0.00063 -0.00083 -0.00059 -0.00062 -0.00039 -0.00074 -0.00004 0.00003 -0.00002 0.00002 0.00001 0.00016 0.00000 0.00001 -0.00003 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00006 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00032 -0.00041 -0.00005 0.00004 0.00009 -0.00025 0.00015 0.00008 0.00000 -0.00008 -0.00001 0.00009 -0.00001 -0.00004 0.00002 -0.00003 -0.00003 0.00001 0.00002 -0.00002 -0.00005 -0.00002 -0.00001 0.00006 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00004 0.00003 0.00000 0.00008 -0.00007 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00003 -0.00002 -0.00001 0.00031 0.00017 0.00060 0.00005 -0.00030 -0.00038 -0.00038 -0.00025 0.00000 -0.00013 -0.00048 -0.00044 -0.00047 -0.00038 -0.00034 -0.00037 -0.00050 -0.00048 -0.00050 -0.00063 -0.00061 -0.00063 -0.00054 -0.00042 -0.00046 -0.00034 -0.00054 -0.00041 -0.00009 -0.00007 -0.00011 -0.00015 -0.00014 -0.00018 -0.00010 -0.00009 -0.00013 0.00019 0.00008 0.00006 -0.00005 -0.00008 -0.00009 0.00004 0.00003 -0.00031 -0.00018 -0.00020 -0.00008 -0.00001 -0.00006 0.00000 -0.00005 0.00045 0.00033 0.00033 0.00020 -0.00024 -0.00019 -0.00011 -0.00007 -0.00066 0.00003 0.00014 0.00009 0.00001 0.00005 0.00028 -0.00001 -0.00007 -0.00007 -0.00002 -0.00001 0.00007 0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00006 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00069 0.00087 -0.00047 0.00000 -0.00006 -0.00009 -0.00196 -0.00041 -0.00005 0.00031 0.00008 0.00010 0.00022 -0.00005 -0.00001 -0.00010 -0.00003 -0.00005 -0.00003 0.00013 -0.00009 -0.00007 -0.00005 0.00012 -0.00001 -0.00002 0.00002 0.00010 0.00005 -0.00015 -0.00002 0.00009 -0.00008 -0.00013 0.00015 -0.00001 0.00013 -0.00001 -0.00012 0.00012 -0.00007 -0.00005 -0.00007 0.00014 0.00002 -0.00004 -0.00003 -0.00003 0.00051 0.00035 0.00709 0.00114 0.00035 0.00046 -0.00253 -0.00218 0.00206 0.00201 0.00144 0.00136 0.00143 0.00089 0.00082 0.00089 -0.00178 -0.00177 -0.00184 -0.00124 -0.00123 -0.00130 -0.00094 -0.00068 -0.00095 -0.00069 -0.00105 -0.00079 -0.00059 -0.00049 -0.00051 -0.00060 -0.00050 -0.00052 -0.00048 -0.00038 -0.00040 0.00040 0.00009 0.00013 -0.00017 -0.00026 -0.00028 -0.00001 -0.00003 -0.00060 -0.00055 -0.00031 -0.00026 0.00034 0.00004 0.00036 0.00006 0.00121 0.00088 0.00116 0.00084 -0.00107 -0.00079 -0.00074 -0.00045 5.59220 3.56502 3.42355 3.03230 2.39238 2.41089 3.23343 1.89322 2.77316 2.78513 1.94162 2.85442 2.95105 2.08398 2.09818 2.61372 2.79356 2.09192 2.11375 2.75625 2.06952 2.59259 2.07353 2.93655 2.78343 2.06882 2.08921 2.10960 2.08573 1.30474 1.48896 3.01096 1.71344 1.86392 1.77290 2.10697 2.22129 1.85884 2.02227 1.96836 1.97440 1.96813 1.93864 1.91503 1.87799 1.88442 1.87646 2.12728 2.06107 2.09478 1.91678 1.88533 1.98268 1.90278 1.91211 1.86192 2.11945 2.12089 2.04274 2.14367 2.04961 2.08982 2.13402 2.08741 2.06173 2.09603 2.14230 2.04473 2.10141 2.13841 2.04336 1.91108 1.99525 1.91175 1.87786 1.87583 1.88823 -0.48488 1.25694 -2.28248 2.73597 1.29023 -0.53859 -0.98111 2.17760 -2.72812 0.42116 -2.92251 -0.84924 1.21256 1.04621 3.11948 -1.10191 1.07391 -1.03425 3.12685 -2.89759 1.27743 -0.84465 -1.91487 1.21575 0.19480 -2.95777 2.26713 -0.88544 3.07454 1.01205 -1.01954 0.93061 -1.13188 3.11972 -1.08999 3.13070 1.09912 3.13278 -0.02440 0.00237 3.12838 -3.12969 0.02508 0.00114 -3.12727 3.12754 -0.02163 0.00086 3.13488 0.01628 -3.12924 -3.13878 -0.00112 0.04588 -3.11189 -3.08835 0.03706 3.09036 -0.04751 -0.03459 3.11073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000633 0.000080 0.009877 0.002594 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.767603e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 3 3 4 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 15 16 16 16 2 4 5 6 14 13 28 29 10 16 24 9 10 17 18 11 12 19 20 13 21 15 22 14 15 23 25 26 27 2.9596 1.8865 1.8116 1.6046 1.266 1.2758 1.7109 1.0019 1.4675 1.4739 1.0275 1.5105 1.5616 1.1028 1.1103 1.3831 1.4783 1.107 1.1186 1.4585 1.0951 1.3719 1.0973 1.5539 1.4729 1.0948 1.1056 1.1164 1.1037 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 13 1 10 10 16 9 9 9 10 10 17 8 8 11 7 7 7 8 8 19 9 9 13 9 9 15 3 3 11 2 2 13 12 12 14 7 7 7 25 25 26 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 4 5 6 5 6 6 14 28 29 16 24 24 10 17 18 17 18 18 11 12 12 8 19 20 19 20 20 13 21 21 15 22 22 11 14 14 13 15 15 14 23 23 25 26 27 26 27 27 74.7958 85.2615 172.5424 98.1724 106.7986 101.5846 120.8328 127.2945 106.5064 115.8501 112.7741 113.1191 112.7528 111.0786 109.7238 107.6069 107.9708 107.5161 121.8863 118.0831 120.0275 109.8278 108.0238 113.5925 109.0215 109.5571 106.679 121.4303 121.5155 117.0487 122.8242 117.4291 119.7424 122.2781 119.5913 118.1292 120.0865 122.7456 117.1614 120.3952 122.5258 117.0787 109.5009 114.3115 109.534 107.5956 107.4787 108.1891 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0006|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 4 5 6 2 5 6 1 1 28 28 16 16 16 24 24 24 10 10 10 24 24 24 10 10 17 17 18 18 9 9 9 17 17 17 18 18 18 8 8 12 12 8 8 11 11 9 9 21 21 9 9 22 22 3 3 11 11 2 2 13 1 1 1 1 1 1 2 2 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 2 2 4 4 4 14 14 13 13 10 10 10 10 10 10 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 14 14 14 29 29 29 13 15 11 14 8 19 20 8 19 20 25 26 27 25 26 27 11 12 11 12 11 12 7 19 20 7 19 20 7 19 20 13 21 13 21 15 22 15 22 3 14 3 14 14 23 14 23 2 15 2 15 12 23 12 -27.8106 71.997 -131.1827 156.6941 73.9044 -30.8855 -56.0688 124.8922 -156.4274 24.0153 -167.5298 -48.7358 69.3928 59.8919 178.6859 -63.1855 61.6326 -59.1569 179.2607 -165.9485 73.262 -48.3204 -109.6601 69.696 11.2158 -169.428 129.9566 -50.6872 176.1923 58.0143 -58.3861 53.3548 -64.8233 178.7763 -62.4239 179.3981 62.9976 179.4723 -1.4032 0.1284 179.2529 -179.3028 1.4536 0.0657 -179.1779 179.2292 -1.2074 0.0671 179.6305 0.9135 -179.2946 -179.8597 -0.0678 2.5598 -178.3487 -177.0157 2.0758 177.1257 -2.6772 -1.9396 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.16499999999985 AuxInfo=1/0/N:16,12,15,8,10,11,9,13,14,7,3,4,5,6,2,1/E:(13,14)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:29SOOOO1O1NCC3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;;s8;s7s8;s9;s9;s3s11;s2s13;s12s14;s7;s8;s8;s10;s10;s11;s12;s15;s7;s16;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.643777 0.000000 3.558797 2.779027 0.000000 1.632358 2.579176 4.512956 0.000000 1.451297 2.522388 3.095831 2.495494 0.000000 1.451474 2.500737 4.692038 2.486940 2.512996 0.000000 8.474466 7.807958 6.885337 10.054878 8.237890 8.416760 0.000000 6.596568 5.643100 4.880958 8.074850 6.562701 6.710829 2.476579 0.000000 5.151579 4.151933 3.655391 6.598418 5.212491 5.348338 3.798830 1.491172 0.000000 7.015751 6.381660 5.576421 8.597873 6.799814 6.988012 1.459008 1.535368 2.510907 0.000000 4.651117 3.663911 2.381362 6.010900 4.459621 5.207678 4.621711 2.499771 1.394844 3.337031 0.000000 4.640935 3.655361 4.151902 6.054349 5.055084 4.549067 4.608351 2.499963 1.394965 3.337522 2.416069 0.000000 3.424230 2.394211 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0.000000 5.470735 3.733804 2.396303 4.522932 4.939906 6.861048 4.763324 2.530173 1.383113 3.561655 0.000000 6.003688 3.631007 4.159056 4.942965 6.170096 7.485272 4.563329 2.563075 1.478306 3.220183 2.478861 0.000000 4.139871 2.447422 1.275763 3.517214 3.632331 5.599285 6.108688 3.878007 2.478753 4.800198 1.458533 2.883665 0.000000 3.768655 1.265986 2.449538 3.269599 3.897623 5.343946 6.611833 4.426408 2.918724 5.198328 2.584409 2.469129 1.553944 0.000000 4.940501 2.406142 3.743408 4.138881 5.312649 6.462868 5.878901 3.844547 2.503271 4.481174 2.914455 1.371938 2.583404 1.472930 0.000000 11.202658 8.804344 8.093351 10.159027 10.754229 12.668610 1.473866 3.832899 5.030000 2.492405 5.888293 5.656080 7.160894 7.626439 6.895108 0.000000 7.950983 6.221112 4.944715 6.690534 7.462496 9.245111 2.646640 1.102791 2.167010 2.167151 2.650451 3.489170 4.104498 4.976641 4.658837 3.977028 0.000000 8.017071 6.141910 5.637902 6.589576 7.930184 9.327570 2.727757 1.110307 2.155551 2.177440 3.300098 2.780001 4.541325 4.892614 4.103249 4.164568 1.784930 0.000000 8.672746 6.276088 5.510065 7.799223 8.165144 10.165120 2.093892 2.188798 2.788212 1.106996 3.441021 3.571839 4.594499 5.126427 4.644978 2.653546 2.520627 3.090500 0.000000 8.763746 6.227754 6.166254 7.742248 8.623507 10.270451 2.172291 2.204368 2.804212 1.118580 3.987294 2.911852 5.016188 5.074928 4.117283 2.897516 3.095545 2.531322 1.785343 0.000000 6.020162 4.619541 2.639859 5.095454 5.217252 7.297499 4.770445 2.775626 2.166999 3.795585 1.095137 3.487726 2.186178 3.568492 4.009501 5.866085 2.439840 3.619863 3.561856 4.473350 0.000000 6.923027 4.537608 5.255146 5.791622 7.217288 8.375222 4.294432 2.718760 2.209938 3.099149 3.446029 1.097268 3.979542 3.467913 2.140061 5.340763 3.784715 2.616826 3.695630 2.510817 4.365361 0.000000 5.155336 2.658017 4.631928 4.487588 5.823755 6.630711 6.598635 4.729992 3.509498 5.229993 4.009131 2.166991 3.569553 2.199114 1.094763 7.546109 5.626437 4.848762 5.452683 4.674425 5.104110 2.505102 0.000000 10.362680 8.212609 7.596201 9.053127 10.117397 11.736959 1.027473 2.719379 4.146729 2.092059 5.210753 4.742117 6.558505 6.966739 6.105291 2.101710 2.958928 2.533184 2.978915 2.534142 5.279647 4.305937 6.752358 0.000000 11.121802 8.729613 7.823115 10.215138 10.518689 12.596017 2.117182 4.105425 5.145110 2.772488 5.786197 5.897175 7.009377 7.595473 7.042057 1.105568 4.110587 4.682925 2.471586 3.313546 5.657054 5.760861 7.759533 2.989279 0.000000 11.436407 8.872590 8.496523 10.449195 11.105266 12.946982 2.184793 4.314016 5.354430 2.832592 6.329933 5.704810 7.490562 7.746046 6.881931 1.116359 4.696380 4.572267 3.026670 2.797763 6.474636 5.249026 7.394963 2.614445 1.792968 0.000000 12.126802 9.813827 8.992923 11.004404 11.658885 13.557901 2.116205 4.584982 5.909187 3.426033 6.753591 6.589788 8.086828 8.612611 7.872847 1.103718 4.582070 4.772567 3.669561 3.875144 6.637258 6.229678 8.527293 2.390347 1.781424 1.798246 0.000000 2.348776 2.786642 1.710909 2.868105 1.024078 3.524999 8.740527 6.496600 5.133266 7.463533 4.000769 5.349641 2.683253 3.131060 4.580317 9.763844 6.563300 7.094258 7.163143 7.680865 4.292235 6.423853 5.209187 9.199799 9.508201 10.116551 10.677785 0.000000 2.374153 4.008058 3.903726 1.001853 3.013572 2.773514 9.318463 6.840788 5.647072 8.188134 4.961962 5.637106 4.095619 4.124857 4.983599 10.622710 6.961047 6.952556 8.322549 8.343952 5.364140 6.475380 5.399213 9.435112 10.680132 10.994426 11.410840 3.240678 0.000000 1.4915775 0.1457964 0.1419378 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40277 LenC2= 6631 LenP2D= 21163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.50D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1177.68704922507 -1177.18845496787 0.498594257199 -1177.99064971982 -0.802194751953 -1175.71133161315 2.279318106670 -1178.26392294133 -2.552591328176 -1178.31991399559 -0.055991054262 -1178.36358021439 -0.043666218799 -1178.36553606885 -0.001955854463 -1178.36588551708 -0.000349448223 -1178.36599983146 -0.000114314386 -1178.36600294351 -0.000003112049 -1178.36590710492 0.000095838592 -1178.36590698054 0.000000124383 -1178.36590733280 -0.000000352262 -1178.36590738802 -0.000000055220 -1178.36590740133 -0.000000013314 -1178.36590740224 -0.000000000910 -1178.36590740232 -0.000000000080 -1178.36590740232 0.000000000003 -1178.36590740 19 1.176090892841e+03 -5.324494414914e+03 1.693482662236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40445729e-01 -1.35013721e-01 1.59430268e+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 27 28 29 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026139933 0.008671794 0.019433514 -0.020221564 0.069439590 0.058578609 0.004532403 0.018594100 -0.013458751 -0.066221660 0.030004245 0.007666421 0.032763634 0.046215313 -0.149118032 0.027594609 -0.154200503 0.052231600 0.000775335 0.011812005 -0.003498280 0.008194156 0.005525257 0.001021553 0.008331681 0.004473498 -0.000659976 -0.002553951 0.006296967 0.005102475 0.002695092 0.004535118 -0.003750935 -0.006485876 -0.009641793 0.008569138 0.005784611 0.004673891 -0.004844992 0.040897068 -0.014606439 0.014381590 0.000684833 -0.008963850 0.008011841 0.011869531 0.000657571 -0.001672297 0.004375664 0.002962409 -0.004136609 0.003419717 -0.004019578 0.005130469 -0.000578925 0.001536042 -0.005566871 -0.010237350 -0.012171776 0.001107101 0.000039318 0.004139841 -0.002997664 0.003667636 -0.002438524 0.003481473 -0.005352317 -0.002864877 0.001914628 0.004444429 0.002581662 0.009799694 -0.002818941 0.001669228 -0.004805974 -0.003320238 -0.015453890 -0.003117377 0.007153871 -0.000239701 -0.001115351 -0.019027042 0.001890769 -0.004656004 -0.004265792 -0.001078368 0.006969007 0.154200503 0.028954180 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1178.51295112299 -1178.51295815187 -0.000007028881 -1178.51291708465 0.000041067217 -1178.51295638822 -0.000039303571 -1178.51296020279 -0.000003814564 -1178.51296041120 -0.000000208413 -1178.51296041975 -0.000000008552 -1178.51296042342 -0.000000003668 -1178.51296042370 -0.000000000283 -1178.51296042406 -0.000000000353 -1178.51296042411 -0.000000000048 -1178.51296042410 0.000000000001 -1178.51296042 12 1.173883686800e+03 -5.113088270138e+03 1.590657396519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74142 1.22677 0.98426 1.00125 1.22795 0.71662 1.79211 1.79856 1.79194 0.21029 0.20995 0.21107 0.62662 0.70314 0.61629 0.22708 0.52744 0.39650 1.13259 0.85905 0.98186 0.88086 1.05707 1.00330 1.28404 0.23677 0.32445 0.42184 1.13252 0.85916 0.97201 0.88654 1.16496 1.07721 1.12139 0.33233 0.38850 0.31292 1.13263 0.85926 0.96007 0.96532 1.12557 0.97257 1.24350 0.50492 0.30390 0.56595 1.13259 0.85920 0.95842 0.97069 1.10617 1.28420 0.96501 0.38198 0.57711 0.38548 1.13286 0.85890 0.98258 1.02225 0.92626 1.14045 1.19593 0.33176 0.46959 0.50387 1.15930 0.83114 0.83023 0.73145 0.89795 1.04465 1.11379 0.08825 0.28671 0.30967 1.17425 0.81414 0.72355 0.69604 0.85066 0.88706 0.94504 0.07596 0.14626 0.24459 1.17450 0.81391 0.76652 0.40538 0.90166 0.76455 0.87636 -0.10507 0.06916 -0.21747 1.17436 0.81429 0.73293 0.62196 0.79647 0.87357 0.94749 0.01985 0.11530 0.26465 1.17436 0.81396 0.75130 0.58023 0.87957 0.82552 0.91881 0.15962 0.23564 0.19104 1.17445 0.81397 0.76131 0.55773 0.92352 0.77409 0.88934 0.11226 0.15623 0.11641 1.17461 0.81379 0.79476 0.36955 0.87890 0.75861 0.83430 0.03585 0.11930 0.05486 1.17462 0.81381 0.79565 0.38768 0.83893 0.74754 0.88455 0.04600 0.13314 0.09290 1.17441 0.81400 0.75841 0.55617 0.89532 0.81016 0.90022 0.03289 0.19340 0.14662 1.17428 0.81445 0.73355 0.68294 0.85613 0.89088 0.92917 0.14790 0.17584 0.21598 0.50996 0.23705 0.50871 0.27651 0.51408 0.25653 0.51466 0.28445 0.50849 0.21429 0.51320 0.24358 0.50777 0.22414 0.50471 0.23229 0.51210 0.25494 0.51089 0.28987 0.51221 0.25746 0.44366 0.15404 0.47511 0.15916 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O O O O N C C C C C C C C C H H H H H H H H H H H H H 0.990719 -0.181820 -0.247537 -0.633692 -0.620850 -0.564454 -0.293135 -0.557572 0.550491 -0.360874 -0.530053 -0.279317 0.165479 0.085198 -0.281615 -0.621133 0.252991 0.214785 0.229389 0.200888 0.277223 0.243222 0.268089 0.262999 0.232963 0.199249 0.230333 0.402297 0.365736 0.00000 4.78119620e+00 -1.44501908e-01 1.33326360e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.1526 -0.3673 3.3888 12.6216 -129.6669 -98.7337 -103.2805 -0.3963 -2.0126 -0.2930 -19.1065 11.8266 7.2799 -0.3963 -2.0126 -0.2930 523.6302 68.4126 26.3416 30.1975 -13.4834 58.2424 72.6108 9.2770 4.6502 6.8664 -9733.2374 -438.7134 -605.2219 210.4030 -81.9872 -15.2830 49.6206 -39.2801 22.5666 -1450.5507 -1599.4191 -163.9902 75.6446 4.0033 18.6937 0 -1178.5129604 4.677E-9 7.826E-5 -14.2052133,8.7928027,5.4124105,-0.2946431,-1.4963244,-0.2178239 C01 [X(C9H13N1O5S1)] 4.7811962 -0.1445019 1.3332636 @ 0.000165572 0.000401321 0.000259440 -0.000032512 -0.000173404 -0.000215038 0.000072454 0.000031697 -0.000035901 0.000007253 -0.000024715 0.000010057 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AuxInfo=1/0/N:16,12,15,8,10,11,9,14,13,7,2,3;4,5,6,1/E:;(1,2)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,11.1,12.1;3.1,4.3/rA:29S3O1O1OOO1NCC3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s8;s7s8;s9;s9;s3s11;s2s13;s12s14;s7;s8;s8;s10;s10;s11;s12;s15;s7;s16;s16;s16;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000127992 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H13NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.16499999999985 0 1 AuxInfo=1/0/N:16,12,15,8,10,11,9,14,13,7,2,3;4,5,6,1/E:;(1,2)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,11.1,12.1;3.1,4.3/rA:29S3O1O1OOO1NCC3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s8;s7s8;s9;s9;s3s11;s2s13;s12s14;s7;s8;s8;s10;s10;s11;s12;s15;s7;s16;s16;s16;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10561.inp" -scrdir="/scratch/" chk=000127992-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 000127992 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 0 0 0 0 0 0 2 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 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| 0.000470 0.000088 0.124477 0.031938 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.751342e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1170.0342575404 194 448 194 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.16499999999985 AuxInfo=1/0/N:16,12,15,8,10,11,9,14,13,7,2,3;4,5,6,1/E:;(1,2)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,11.1,12.1;3.1,4.3/rA:29S3O1O1OOO1NCC3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s8;s7s8;s9;s9;s3s11;s2s13;s12s14;s7;s8;s8;s10;s10;s11;s12;s15;s7;s16;s16;s16;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.959609 0.000000 3.716560 2.819041 0.000000 1.886507 3.064250 3.482672 0.000000 1.811590 3.339960 2.708405 2.795067 0.000000 1.604578 4.555378 5.040306 2.807716 2.650284 0.000000 10.076800 7.843394 7.087656 8.903845 9.697814 11.493233 0.000000 7.688227 5.691507 4.926126 6.438287 7.401747 9.061688 2.479286 0.000000 6.255145 4.183708 3.645217 5.131323 6.035228 7.684814 3.830423 1.510498 0.000000 8.755624 6.411938 5.846513 7.686467 8.427066 10.219741 1.467528 1.561592 2.558265 0.000000 5.470734 3.733804 2.396304 4.522931 4.939906 6.861048 4.763324 2.530172 1.383113 3.561654 0.000000 6.003688 3.631007 4.159056 4.942965 6.170096 7.485273 4.563329 2.563074 1.478305 3.220182 2.478860 0.000000 4.139870 2.447422 1.275763 3.517214 3.632331 5.599285 6.108688 3.878007 2.478754 4.800198 1.458533 2.883665 0.000000 3.768654 1.265985 2.449538 3.269599 3.897623 5.343946 6.611833 4.426408 2.918724 5.198328 2.584409 2.469130 1.553944 0.000000 4.940500 2.406141 3.743408 4.138881 5.312649 6.462868 5.878902 3.844547 2.503271 4.481174 2.914455 1.371939 2.583404 1.472930 0.000000 11.202657 8.804343 8.093351 10.159026 10.754229 12.668610 1.473866 3.832899 5.030000 2.492405 5.888293 5.656080 7.160893 7.626439 6.895108 0.000000 7.950983 6.221112 4.944716 6.690535 7.462497 9.245112 2.646640 1.102792 2.167011 2.167151 2.650451 3.489170 4.104499 4.976642 4.658838 3.977028 0.000000 8.017070 6.141910 5.637902 6.589576 7.930184 9.327570 2.727757 1.110307 2.155550 2.177440 3.300098 2.780001 4.541325 4.892615 4.103249 4.164568 1.784930 0.000000 8.672745 6.276087 5.510064 7.799222 8.165144 10.165120 2.093893 2.188798 2.788211 1.106996 3.441021 3.571838 4.594498 5.126427 4.644978 2.653546 2.520627 3.090500 0.000000 8.763745 6.227754 6.166254 7.742248 8.623507 10.270451 2.172291 2.204368 2.804211 1.118580 3.987294 2.911851 5.016188 5.074928 4.117283 2.897516 3.095545 2.531323 1.785343 0.000000 6.020161 4.619541 2.639860 5.095453 5.217252 7.297499 4.770445 2.775626 2.166999 3.795585 1.095137 3.487726 2.186178 3.568492 4.009501 5.866085 2.439841 3.619863 3.561855 4.473349 0.000000 6.923026 4.537607 5.255146 5.791622 7.217288 8.375222 4.294432 2.718761 2.209938 3.099149 3.446029 1.097268 3.979542 3.467914 2.140061 5.340763 3.784715 2.616827 3.695631 2.510817 4.365361 0.000000 5.155336 2.658017 4.631928 4.487588 5.823755 6.630711 6.598635 4.729992 3.509498 5.229993 4.009131 2.166992 3.569553 2.199115 1.094764 7.546109 5.626438 4.848763 5.452683 4.674425 5.104110 2.505102 0.000000 10.362679 8.212609 7.596201 9.053126 10.117397 11.736959 1.027473 2.719380 4.146729 2.092059 5.210753 4.742116 6.558505 6.966739 6.105291 2.101710 2.958928 2.533184 2.978915 2.534142 5.279647 4.305938 6.752358 0.000000 11.121802 8.729613 7.823115 10.215138 10.518689 12.596017 2.117182 4.105425 5.145110 2.772488 5.786197 5.897174 7.009377 7.595473 7.042057 1.105567 4.110587 4.682925 2.471586 3.313546 5.657054 5.760861 7.759533 2.989278 0.000000 11.436406 8.872589 8.496523 10.449194 11.105266 12.946982 2.184793 4.314016 5.354429 2.832592 6.329932 5.704809 7.490562 7.746046 6.881931 1.116360 4.696380 4.572267 3.026671 2.797763 6.474636 5.249026 7.394963 2.614445 1.792968 0.000000 12.126802 9.813827 8.992923 11.004404 11.658886 13.557902 2.116205 4.584982 5.909187 3.426034 6.753591 6.589787 8.086828 8.612611 7.872847 1.103718 4.582070 4.772567 3.669562 3.875144 6.637259 6.229679 8.527293 2.390347 1.781424 1.798246 0.000000 2.348776 2.786643 1.710909 2.868104 1.024078 3.524999 8.740528 6.496600 5.133267 7.463533 4.000769 5.349642 2.683254 3.131060 4.580318 9.763844 6.563301 7.094258 7.163143 7.680865 4.292235 6.423854 5.209188 9.199799 9.508201 10.116551 10.677786 0.000000 2.374154 4.008058 3.903726 1.001854 3.013571 2.773515 9.318463 6.840788 5.647072 8.188134 4.961962 5.637107 4.095619 4.124857 4.983598 10.622710 6.961047 6.952556 8.322548 8.343952 5.364140 6.475380 5.399213 9.435112 10.680131 10.994425 11.410841 3.240678 0.000000 C9H13NO5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.16499999999985 AuxInfo=1/0/N:16,12,15,8,10,11,9,14,13,7,2,3;4,5,6,1/E:;(1,2)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,11.1,12.1;3.1,4.3/rA:29S3O1O1OOO1NCC3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s8;s7s8;s9;s9;s3s11;s2s13;s12s14;s7;s8;s8;s10;s10;s11;s12;s15;s7;s16;s16;s16;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4915778 0.1457964 0.1419378 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= 8001 NPrTT= 40277 LenC2= 6631 LenP2D= 21163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.50D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1177.90181463446 -1177.96718147858 -0.065366844120 -1174.32466377977 3.642517698806 -1176.86067924581 -2.536015466044 -1177.68358097607 -0.822901730254 -1178.27002331714 -0.586442341071 -1176.54813408499 1.721889232150 -1178.19180484164 -1.643670756650 -1177.31605136592 0.875753475716 -1178.50770820227 -1.191656836349 -1178.50791646160 -0.000208259334 -1178.27886184874 0.229054612862 -1178.49981149863 -0.220949649886 -1178.51284817604 -0.013036677406 -1178.51289791531 -0.000049739275 -1178.51290463618 -0.000006720865 -1178.51291102653 -0.000006390352 -1178.51291324565 -0.000002219127 -1178.51291375978 -0.000000514125 -1178.51289843857 0.000015321215 -1178.51289814099 0.000000297578 -1178.51289704269 0.000001098293 -1178.51289864023 -0.000001597536 -1178.51289867453 -0.000000034301 -1178.51289867683 -0.000000002302 -1178.51289867770 -0.000000000871 -1178.51289867780 -0.000000000092 -1178.51289867780 0.000000000000 -1178.51289867784 -0.000000000046 -1178.51289867784 0.000000000005 -1178.51289868 30 1.173883962658e+03 -5.113089012103e+03 1.590657893226e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614134. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.32D-15 1.11D-09 XBig12= 5.43D+04 2.31D+02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.32D-15 1.11D-09 XBig12= 3.36D+03 1.10D+01. 87 vectors produced by pass 2 Test12= 9.32D-15 1.11D-09 XBig12= 1.07D+01 2.83D-01. 87 vectors produced by pass 3 Test12= 9.32D-15 1.11D-09 XBig12= 7.08D-03 2.08D-02. 61 vectors produced by pass 4 Test12= 9.32D-15 1.11D-09 XBig12= 1.99D-06 1.27D-04. 11 vectors produced by pass 5 Test12= 9.32D-15 1.11D-09 XBig12= 1.54D-10 1.21D-06. 3 vectors produced by pass 6 Test12= 9.32D-15 1.11D-09 XBig12= 1.77D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-13 Solved reduced A of dimension 423 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 442.196 -0.761 129.228 -23.177 1.517 100.821 1660.224 -61.662 317.406 -205.715 24.694 215.174 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1440.800S Mon Jul 3 12:37:04 2017 -88.24504 -18.80260 -18.80199 -18.77542 -18.76704 -18.76542 -14.00885 -10.02439 -10.02381 -9.97816 -9.96784 -9.95590 -9.95462 -9.94651 -9.93809 -9.93352 -7.83670 -5.85695 -5.85649 -5.84995 -1.00075 -0.97567 -0.96311 -0.89026 -0.88465 -0.84834 -0.81587 -0.74129 -0.71101 -0.66741 -0.62181 -0.61992 -0.58588 -0.58397 -0.55121 -0.48926 -0.47686 -0.46899 -0.45953 -0.44365 -0.43493 -0.42385 -0.42244 -0.41696 -0.40524 -0.39773 -0.39017 -0.37767 -0.37358 -0.36412 -0.35842 -0.35751 -0.34701 -0.34283 -0.33606 -0.31746 -0.30867 -0.26708 -0.25728 -0.25573 -0.24808 -0.23547 -0.23194 -0.22477 -0.19303 -0.18763 -0.08302 -0.07005 -0.06709 -0.06128 0.00638 0.03664 0.04977 0.05564 0.06869 0.07324 0.08770 0.09275 0.10449 0.11313 0.11579 0.12618 0.13613 0.13945 0.14513 0.15373 0.16225 0.16908 0.17803 0.18893 0.19786 0.20602 0.21809 0.22785 0.24147 0.24498 0.25382 0.27481 0.28600 0.29884 0.30430 0.30755 0.31753 0.32779 0.33180 0.34054 0.35299 0.35709 0.38078 0.38799 0.39464 0.39905 0.40617 0.42694 0.43466 0.44683 0.45420 0.46991 0.47843 0.48233 0.48848 0.51632 0.53222 0.54070 0.56776 0.57595 0.57746 0.58436 0.58988 0.61430 0.63360 0.66003 0.67403 0.69474 0.70226 0.71333 0.71930 0.73764 0.75463 0.76176 0.78005 0.78812 0.81767 0.82867 0.87069 0.87325 0.88575 0.90304 0.91744 0.92584 0.93943 0.96050 0.97240 0.98212 1.00606 1.02240 1.02830 1.03742 1.06119 1.07739 1.09319 1.11860 1.12935 1.17235 1.18790 1.26925 1.29472 1.30157 1.38877 1.43687 1.45525 1.62809 1.69138 1.73735 5.00979 5.01798 5.10690 7.16612 22.25940 22.47848 22.49832 22.50748 22.52706 22.56768 22.62125 22.66386 22.70261 31.46552 41.36362 41.41548 41.49594 41.51717 41.53990 191.36519 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O O O O N C C C C C C C C C H H H H H H H H H H H H H 0.990737 -0.181869 -0.247558 -0.633679 -0.620863 -0.564466 -0.293119 -0.557555 0.550617 -0.360895 -0.530127 -0.279409 0.165517 0.085377 -0.281747 -0.621147 0.252976 0.214777 0.229386 0.200884 0.277239 0.243240 0.268114 0.263000 0.232961 0.199254 0.230336 0.402295 0.365727 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 O N C C C C C C C C C 0.990737 -0.181869 -0.247558 -0.267952 -0.218568 -0.564466 -0.030120 -0.089801 0.550617 0.069374 -0.252888 -0.036169 0.165517 0.085377 -0.013634 0.041403 0.00000 -4.78588278e+00 1.25940991e+00 4.08416533e-01 4.42195926e+02 -7.61058522e-01 1.29228333e+02 -2.31771488e+01 1.51682370e+00 1.00820884e+02 -13.0136 -4.0260 0.0014 0.0016 0.0020 2.6469 15.5278 24.0620 37.7460 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3663 23.9781 37.7170 44.8885 59.2433 64.4221 80.7237 89.1170 104.7829 118.5260 137.5511 187.3504 206.1555 216.3302 254.6918 277.5414 284.3334 309.0404 322.6017 346.1379 357.5132 381.1651 439.4872 458.4879 496.9932 526.1638 572.3808 585.7530 591.2660 624.9648 668.2040 711.5794 760.8683 777.5882 797.9221 827.0956 898.4740 910.3010 922.9204 962.5486 994.2055 996.0773 1029.6615 1040.1447 1098.9310 1114.9903 1122.8988 1162.9014 1177.9233 1188.2969 1211.5503 1214.1123 1275.2029 1281.5103 1285.7186 1323.0933 1357.4034 1395.0103 1436.1133 1452.2798 1466.7251 1469.5971 1486.0373 1494.1412 1518.0743 1565.6868 1570.6666 1629.8610 2858.0994 2890.7757 2969.7251 3018.9776 3022.3557 3033.5825 3078.0946 3084.1188 3125.8024 3154.6823 3167.7316 3465.0642 3468.8086 7.9455 3.8865 5.5008 4.6330 1.9193 5.2605 8.7301 6.6931 5.0532 4.8007 7.7006 3.2000 2.7056 1.6234 2.8013 6.1033 4.4310 2.8233 1.7227 11.7247 6.7753 3.2434 7.0875 3.3402 13.0347 4.8664 4.0786 5.4482 4.0128 1.6518 5.1246 1.0938 3.4428 2.8562 1.1956 1.8698 1.7242 3.2259 6.8670 2.3096 1.4233 2.4480 1.8008 1.2725 1.2800 2.3050 1.6491 2.8317 2.5224 1.4727 1.3432 1.2265 1.1463 1.4569 3.0848 1.5564 1.2798 2.2661 1.1435 1.2164 1.0783 1.0977 1.0882 1.0731 6.9366 8.6048 10.5171 6.1525 1.0713 1.0543 1.0667 1.0860 1.0789 1.0713 1.0958 1.0995 1.0887 1.0931 1.0975 1.0748 1.0660 0.0011 0.0013 0.0046 0.0055 0.0040 0.0129 0.0335 0.0313 0.0327 0.0397 0.0858 0.0662 0.0677 0.0448 0.1071 0.2770 0.2111 0.1589 0.1056 0.8277 0.5102 0.2776 0.8066 0.4137 1.8969 0.7938 0.7873 1.1014 0.8265 0.3801 1.3481 0.3263 1.1743 1.0175 0.4485 0.7536 0.8201 1.5749 3.4463 1.2607 0.8289 1.4311 1.1249 0.8111 0.9108 1.6883 1.2251 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