Gaussian 09 GINC-KIMIK2030 CBGUSER 000282791 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 244.12009999999987 0 1 AuxInfo=1/0/N:13,12,15,14,16,11,10,17,18,7,9,6,8,3,2,4,5,1/CRV:3.3,4.3,5.3,8.3,9.3,13.2,16.1,17.1/rA:28OOOO1O1NNN2NCCCCC3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6;;s1;s2s10;s3s11;s1s12;s6s10;s7s14;s8s15;s4s9s16;s5s7s9;s10;s11;s12;s13;s13;s6;s2;s3;s7;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2691.inp" -scrdir="/scratch/" chk=000282791.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282791 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 R30 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 10 13 11 25 12 26 17 18 8 14 24 15 18 27 16 17 18 28 11 14 19 12 20 13 21 22 23 15 16 17 1.4544 1.4528 1.4149 1.0021 1.427 0.9895 1.2057 1.2143 1.3373 1.4131 1.0154 1.3909 1.4227 1.0277 1.371 1.4442 1.4211 1.0327 1.5573 1.4857 1.1167 1.5578 1.1113 1.5331 1.11 1.1036 1.1035 1.4007 1.4465 1.462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 11 12 8 8 14 15 15 18 6 17 17 18 1 1 1 11 11 14 2 2 2 10 10 12 3 3 3 11 11 13 1 1 1 12 12 22 6 6 10 7 7 14 8 8 15 4 4 9 5 5 7 1 2 3 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 25 26 14 24 24 18 27 27 16 18 28 28 11 14 19 14 19 19 10 12 20 12 20 20 11 13 21 13 21 21 12 22 23 22 23 23 10 15 15 14 16 16 15 17 17 9 16 16 7 9 9 109.9409 110.7056 110.7543 113.0476 121.2676 125.6837 120.0783 119.4658 120.2295 106.2983 127.4491 116.8744 115.6742 107.1546 108.6273 103.9796 112.859 111.9181 111.7518 108.9121 112.781 105.2369 104.7135 112.8994 112.4244 108.1987 112.905 103.3455 103.8808 113.7099 114.8904 106.2276 104.1828 108.1984 114.3899 112.9499 110.2487 124.3761 104.9957 130.6109 132.1912 121.7218 106.0856 109.5701 128.6766 121.7534 117.8609 130.1621 111.9769 120.6598 122.3283 117.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 13 13 13 10 10 10 25 25 25 26 26 26 14 24 8 8 24 24 18 18 27 27 15 15 27 27 6 6 18 18 28 28 17 17 28 28 1 1 1 14 14 14 19 19 19 1 1 11 11 19 19 2 2 2 10 10 10 20 20 20 3 3 3 11 11 11 21 21 21 6 6 10 10 7 7 14 14 8 8 15 15 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 10 10 10 13 13 13 11 11 11 12 12 12 8 8 14 14 14 14 15 15 15 15 18 18 18 18 16 16 17 17 17 17 18 18 18 18 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 11 14 19 12 22 23 10 12 20 11 13 21 16 16 10 15 10 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7358 LenP2D= 24658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.28D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00419 0.00781 0.00948 0.01225 0.01263 0.01383 0.01439 0.01535 0.01604 0.01644 0.01660 0.01714 0.01800 0.03014 0.03236 0.03677 0.04353 0.04849 0.05010 0.05053 0.05408 0.05753 0.05883 0.06267 0.06647 0.07048 0.08162 0.10093 0.11108 0.11438 0.14196 0.15530 0.16012 0.16042 0.16167 0.16493 0.17681 0.18512 0.21378 0.23249 0.23501 0.24467 0.24588 0.24882 0.25000 0.25402 0.25822 0.27362 0.29688 0.30619 0.31891 0.32503 0.32690 0.33169 0.33356 0.33738 0.34253 0.34696 0.35940 0.36146 0.37608 0.39545 0.40848 0.41281 0.41846 0.42571 0.43194 0.43997 0.44851 0.45248 0.46069 0.48280 0.49599 0.51614 0.52917 0.92925 1.00176 RFO step: Lambda=-3.53758075D-07. 1 2 3 0.00221574 0.00000279 0.00000000 0.00000200 0.00000062 0.00000062 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 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.83621 2.82225 2.73533 1.88903 2.78807 1.87832 2.37543 2.38146 2.60641 2.64099 1.92779 2.63267 2.64455 1.93282 2.59479 2.70642 2.68335 1.93752 2.97935 2.84049 2.09060 2.95226 2.08528 2.88743 2.07804 2.08016 2.09440 2.65030 2.70746 2.77623 1.85562 1.85663 1.89641 2.00007 2.06692 2.21576 2.12183 2.08999 2.07135 1.79676 2.27427 2.01541 1.99351 1.85971 1.89819 1.85150 1.99236 1.90453 1.95006 1.97812 1.96839 1.86191 1.79579 1.93336 1.92757 1.88628 1.96316 1.84692 1.79028 1.97435 2.00278 1.80035 1.86912 1.93128 1.99476 1.94260 1.92075 2.17145 1.82194 2.28918 2.29693 2.13009 1.85617 1.94982 2.22201 2.11136 2.11001 2.24007 1.93311 2.15299 2.13448 1.99571 0.29984 -1.85545 2.32774 -0.66093 -2.77138 1.41828 -1.58403 0.44765 2.56679 -1.46961 0.49415 2.69379 0.00182 3.11420 3.11016 0.00278 0.00071 -3.10667 3.13544 -0.00324 -0.01093 3.13357 -3.14030 0.00043 0.00603 -3.13643 -0.00578 3.13685 -3.14071 -0.00017 0.00310 -3.13953 -3.14114 0.00130 -0.00175 3.14070 2.29805 0.16705 -1.89305 -1.88963 2.26255 0.20245 0.30597 -1.82503 2.39805 2.92853 -0.25708 0.85473 -2.33089 -1.31675 1.78082 -0.61753 -2.69459 1.42137 1.52003 -0.55704 -2.72426 -2.69899 1.50713 -0.66009 -1.26683 0.75579 2.94500 0.75551 2.77814 -1.31584 2.90376 -1.35680 0.83241 3.13816 -0.00599 0.03406 -3.11010 -3.13615 0.00448 0.00771 -3.13485 -0.00493 3.13781 3.13779 -0.00266 0.00005 -0.00001 0.00000 -0.00013 -0.00010 -0.00002 -0.00011 -0.00019 0.00014 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00009 -0.00006 0.00007 0.00000 -0.00003 -0.00004 0.00001 -0.00006 0.00000 0.00009 -0.00002 -0.00002 0.00003 -0.00006 0.00004 0.00004 0.00002 0.00014 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00004 0.00000 0.00004 -0.00004 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00004 -0.00006 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00002 0.00004 0.00002 0.00003 0.00002 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00005 -0.00003 0.00004 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00003 -0.00004 0.00003 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00004 0.00001 -0.00004 -0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00002 0.00002 0.00006 -0.00001 -0.00003 0.00003 -0.00006 0.00004 -0.00002 0.00004 -0.00004 -0.00009 0.00010 -0.00006 -0.00003 -0.00002 0.00001 0.00001 -0.00011 -0.00002 0.00000 0.00001 0.00004 0.00006 -0.00001 -0.00002 -0.00005 -0.00001 -0.00010 0.00005 -0.00005 0.00003 0.00007 0.00001 0.00000 0.00002 -0.00018 0.00004 0.00006 0.00007 0.00007 -0.00002 -0.00012 0.00018 -0.00009 -0.00003 0.00001 -0.00004 0.00003 -0.00001 0.00003 -0.00002 0.00006 -0.00002 -0.00004 0.00000 -0.00004 0.00004 -0.00002 0.00000 0.00002 -0.00014 -0.00017 -0.00018 0.00023 0.00000 0.00011 0.00003 0.00004 0.00005 -0.00015 -0.00009 -0.00012 -0.00020 -0.00002 0.00010 0.00006 -0.00009 -0.00013 0.00028 0.00020 0.00022 0.00014 0.00079 -0.00050 0.00085 -0.00044 0.00026 -0.00007 -0.00020 -0.00028 -0.00018 -0.00026 -0.00070 0.00058 -0.00072 0.00056 0.00003 0.00001 -0.00005 0.00012 0.00010 0.00004 0.00005 0.00002 -0.00004 0.00009 0.00014 0.00001 0.00007 0.00011 0.00016 0.00026 0.00022 0.00007 0.00018 0.00014 -0.00001 0.00028 0.00024 0.00009 -0.00025 -0.00014 -0.00011 -0.00022 -0.00011 -0.00008 -0.00008 0.00003 0.00006 0.00003 0.00010 -0.00002 0.00005 -0.00017 0.00013 -0.00023 0.00007 0.00017 0.00026 -0.00018 -0.00010 -0.00009 0.00000 -0.00002 -0.00015 0.00005 -0.00004 -0.00007 -0.00009 0.00013 -0.00004 0.00001 0.00003 0.00002 -0.00001 -0.00005 -0.00005 0.00003 0.00000 -0.00010 -0.00014 0.00007 -0.00033 -0.00003 0.00005 0.00000 -0.00001 0.00006 -0.00002 0.00002 0.00002 0.00047 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0.00020 0.00035 0.00114 -0.00065 0.00104 -0.00076 -0.00002 0.00000 -0.00045 -0.00057 -0.00028 -0.00040 -0.00089 0.00088 -0.00106 0.00071 0.00317 0.00292 0.00263 0.00333 0.00309 0.00279 0.00318 0.00294 0.00265 0.00112 0.00146 0.00106 0.00141 0.00127 0.00161 -0.00133 -0.00154 -0.00117 -0.00139 -0.00160 -0.00123 -0.00133 -0.00154 -0.00117 -0.00040 -0.00036 -0.00049 -0.00032 -0.00028 -0.00040 -0.00054 -0.00049 -0.00062 -0.00018 -0.00032 -0.00047 -0.00060 0.00010 0.00008 0.00022 0.00020 -0.00011 0.00002 -0.00008 0.00005 2.83613 2.82222 2.73527 1.88889 2.78807 1.87828 2.37537 2.38139 2.60655 2.64092 1.92780 2.63272 2.64457 1.93281 2.59473 2.70639 2.68337 1.93750 2.97924 2.84032 2.09068 2.95191 2.08527 2.88755 2.07803 2.08013 2.09449 2.65022 2.70752 2.77623 1.85613 1.85714 1.89677 2.00000 2.06703 2.21574 2.12181 2.08995 2.07142 1.79677 2.27421 2.01552 1.99345 1.85968 1.89834 1.85154 1.99234 1.90441 1.95004 1.97796 1.96868 1.86160 1.79576 1.93331 1.92786 1.88633 1.96338 1.84702 1.79015 1.97436 2.00255 1.80056 1.86899 1.93132 1.99490 1.94241 1.92070 2.17122 1.82202 2.28933 2.29696 2.13009 1.85614 1.94982 2.22204 2.11132 2.11006 2.23994 1.93319 2.15295 2.13448 1.99575 0.29669 -1.85864 2.32446 -0.65877 -2.76942 1.42035 -1.58220 0.44952 2.56899 -1.47010 0.49365 2.69321 0.00162 3.11449 3.11076 0.00311 0.00079 -3.10686 3.13554 -0.00300 -0.01073 3.13392 -3.13915 -0.00022 0.00706 -3.13719 -0.00580 3.13686 -3.14117 -0.00073 0.00282 -3.13993 3.14115 0.00218 -0.00282 3.14141 2.30122 0.16997 -1.89042 -1.88630 2.26564 0.20524 0.30915 -1.82209 2.40070 2.92965 -0.25562 0.85579 -2.32948 -1.31549 1.78243 -0.61886 -2.69613 1.42020 1.51864 -0.55864 -2.72549 -2.70032 1.50559 -0.66126 -1.26724 0.75543 2.94452 0.75519 2.77786 -1.31624 2.90322 -1.35729 0.83179 3.13798 -0.00631 0.03359 -3.11070 -3.13604 0.00456 0.00793 -3.13465 -0.00504 3.13783 3.13771 -0.00261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000035 0.008056 0.002216 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.309641e-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 R30 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 10 13 11 25 12 26 17 18 8 14 24 15 18 27 16 17 18 28 11 14 19 12 20 13 21 22 23 15 16 17 1.5009 1.4935 1.4475 0.9996 1.4754 0.994 1.257 1.2602 1.3793 1.3975 1.0201 1.3931 1.3994 1.0228 1.3731 1.4322 1.42 1.0253 1.5766 1.5031 1.1063 1.5623 1.1035 1.528 1.0996 1.1008 1.1083 1.4025 1.4327 1.4691 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 11 12 8 8 14 15 15 18 6 17 17 18 1 1 1 11 11 14 2 2 2 10 10 12 3 3 3 11 11 13 1 1 1 12 12 22 6 6 10 7 7 14 8 8 15 4 4 9 5 5 7 1 2 3 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 25 26 14 24 24 18 27 27 16 18 28 28 11 14 19 14 19 19 10 12 20 12 20 20 11 13 21 13 21 21 12 22 23 22 23 23 10 15 15 14 16 16 15 17 17 9 16 16 7 9 9 106.3192 106.3772 108.6563 114.5957 118.426 126.9538 121.5717 119.7479 118.6799 102.9467 130.3059 115.4744 114.2196 106.5535 108.758 106.083 114.1541 109.1215 111.7304 113.338 112.7807 106.6797 102.8915 110.7732 110.4417 108.0758 112.4806 105.8209 102.5756 113.1221 114.7508 103.1523 107.0925 110.654 114.2915 111.303 110.051 124.415 104.3892 131.1602 131.6043 122.0451 106.3504 111.7162 127.3115 120.9722 120.8945 128.3466 110.7588 123.3572 122.2969 114.3459 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 13 13 13 10 10 10 25 25 25 26 26 26 14 24 8 8 24 24 18 18 27 27 15 15 27 27 6 6 18 18 28 28 17 17 28 28 1 1 1 14 14 14 19 19 19 1 1 11 11 19 19 2 2 2 10 10 10 20 20 20 3 3 3 11 11 11 21 21 21 6 6 10 10 7 7 14 14 8 8 15 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 10 10 10 13 13 13 11 11 11 12 12 12 8 8 14 14 14 14 15 15 15 15 18 18 18 18 16 16 17 17 17 17 18 18 18 18 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 11 14 19 12 22 23 10 12 20 11 13 21 16 16 10 15 10 15 14 16 14 16 5 9 5 9 15 17 4 16 4 16 5 7 5 7 2 12 20 2 12 20 2 12 20 6 15 6 15 6 15 3 13 21 3 13 21 3 13 21 1 22 23 1 22 23 1 22 23 7 16 7 16 8 17 8 17 4 9 4 17.1793 -106.3093 133.3694 -37.8687 -158.7883 81.2614 -90.7583 25.6483 147.0661 -84.2023 28.3129 154.3427 0.1044 178.4306 178.1989 0.1591 0.0409 -177.9989 179.6478 -0.1857 -0.6261 179.5404 -179.9257 0.0246 0.3453 -179.7044 -0.3312 179.7285 -179.9496 -0.0095 0.1778 -179.8821 180.0257 0.0748 -0.1005 179.9486 131.6686 9.5713 -108.4639 -108.2679 129.6347 11.5996 17.5308 -104.5666 137.3982 167.7924 -14.7299 48.9722 -133.5501 -75.4443 102.0334 -35.3819 -154.3889 81.4387 87.091 -31.916 -156.0884 -154.6408 86.3522 -37.8203 -72.5843 43.3038 168.7363 43.2875 159.1756 -75.3919 166.3729 -77.739 47.6935 179.8036 -0.3435 1.9516 -178.1955 -179.688 0.2567 0.4418 -179.6135 -0.2825 179.7831 179.7822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.12009999999987 AuxInfo=1/0/N:13,12,15,14,16,11,10,17,18,7,9,6,8,3,2,4,5,1/CRV:3.3,4.3,5.3,8.3,9.3,13.2,16.1,17.1/rA:28OOOO1O1NNN2NCCCCC3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6;;s1;s2s10;s3s11;s1s12;s6s10;s7s14;s8s15;s4s9s16;s5s7s9;s10;s11;s12;s13;s13;s6;s2;s3;s7;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.449654 0.000000 3.129593 2.586982 0.000000 6.567934 7.946544 9.157687 0.000000 4.835688 7.879667 7.750497 4.583316 0.000000 3.744821 3.728421 5.510474 4.347964 5.753083 0.000000 2.893400 5.641485 5.866395 4.146718 2.293590 3.609831 0.000000 4.656675 5.046713 6.719966 3.100010 5.427484 1.337305 3.616572 0.000000 5.267538 7.538272 8.139520 2.273101 2.310792 4.515338 2.424769 3.739244 0.000000 1.454379 2.419809 3.250177 6.159862 5.539741 2.564138 3.303465 3.706576 5.358796 0.000000 2.424177 1.414861 2.419020 7.020048 6.629793 3.168424 4.445224 4.384562 6.397192 1.557340 0.000000 2.388720 2.477016 1.426973 7.912796 6.667007 4.523699 4.754087 5.622545 6.919032 2.466689 1.557839 0.000000 1.452842 3.598264 2.467694 7.311792 5.341336 4.569771 3.649075 5.475656 5.955026 2.380595 2.433750 1.533088 0.000000 2.388074 3.448619 4.621503 4.697061 4.831363 1.413062 2.552161 2.294503 4.141222 1.485707 2.535794 3.592666 3.315403 0.000000 2.880547 4.794767 5.600913 3.692406 3.543514 2.232256 1.390915 2.302321 2.765934 2.622680 3.722316 4.459366 3.762468 1.400700 0.000000 4.277893 5.589349 6.792011 2.421772 4.078859 2.167295 2.478473 1.371020 2.409112 3.742135 4.658113 5.611171 5.102914 2.275333 1.446515 0.000000 5.396221 7.028904 8.070456 1.205673 3.662658 3.599435 2.947882 2.553931 1.444244 5.091574 6.028919 6.839550 6.156217 3.672080 2.540850 1.462041 0.000000 4.280641 7.023901 7.233542 3.614015 1.214349 4.597522 1.422660 4.214764 1.421070 4.709577 5.811171 6.083923 4.922057 3.797057 2.437640 2.864555 2.569278 0.000000 2.036435 2.465700 3.506010 6.695427 6.152398 2.968672 3.973543 4.150640 5.976214 1.116747 2.229533 3.150312 3.151636 2.164295 3.296472 4.313642 5.666930 5.345870 0.000000 3.183026 2.015725 3.290570 6.574703 6.715471 2.865101 4.560427 3.948026 6.201124 2.237634 1.111258 2.232153 3.075377 2.590449 3.683186 4.350523 5.686360 5.810043 3.042850 0.000000 3.355873 3.084747 1.999892 8.303953 7.154740 5.099264 5.365883 6.111583 7.374958 3.405306 2.247133 1.110000 2.239401 4.307206 5.083916 6.122410 7.284466 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4.706849 5.954015 6.310142 5.093168 3.790466 2.437369 2.886112 2.588135 0.000000 2.096766 2.553786 3.253948 6.708873 6.100661 3.015595 3.898015 4.223816 5.875122 1.106296 2.202786 3.073324 3.199415 2.171317 3.265752 4.298570 5.637790 5.254091 0.000000 3.132611 2.056636 3.382818 6.691789 6.909769 2.829359 4.688873 4.003555 6.292765 2.222031 1.103481 2.205115 2.880431 2.616362 3.777342 4.422589 5.789380 5.940005 3.029075 0.000000 3.369791 2.987935 2.066546 8.664895 7.690053 5.133718 5.779148 6.287950 7.763015 3.424819 2.235880 1.099649 2.225045 4.445051 5.385487 6.386062 7.627456 7.037840 4.100555 2.470180 0.000000 2.099649 4.547992 2.711291 8.166181 5.780776 5.517300 4.369894 6.458758 6.600571 3.319537 3.402680 2.220406 1.100774 4.283330 4.658412 5.991798 6.960849 5.493898 3.950724 3.942919 2.745499 0.000000 2.150922 4.196501 3.451035 6.821512 5.269347 4.324211 3.614180 5.123517 5.548663 2.830996 2.784488 2.189402 1.108309 3.281945 3.604069 4.726149 5.701323 4.714021 3.831355 2.825912 2.528288 1.810143 0.000000 4.289778 3.269182 5.422088 5.152474 6.804906 1.020144 4.565757 2.069444 5.471594 2.891744 3.063336 4.576544 4.878651 2.169797 3.207830 3.116993 4.516435 5.604741 3.178275 2.712469 5.122761 5.949565 4.813339 0.000000 3.708961 0.999633 2.087223 8.819821 8.454935 4.579613 6.231812 5.957703 8.219811 2.931389 1.977476 2.439802 3.727656 4.184242 5.509790 6.398477 7.837808 7.625488 2.775881 2.815184 2.941153 4.390936 4.437821 4.201140 0.000000 2.539342 3.168933 0.993966 9.044055 7.309759 5.471708 5.477443 6.718007 7.794536 2.960663 2.828363 2.025572 2.488383 4.439733 5.347087 6.625941 7.871093 6.815841 2.913418 3.853766 2.860712 2.539059 3.572756 5.563445 2.561640 0.000000 2.325616 5.612772 5.256545 5.204153 2.587900 4.102687 1.022804 4.420300 3.305970 3.116699 4.401216 4.515734 3.255093 2.836441 2.097863 3.391194 3.951745 2.092460 3.652180 4.679987 5.357343 3.585614 3.207502 4.992786 5.902098 4.773757 0.000000 6.211801 8.631765 9.083100 2.523242 2.517289 5.446977 3.275433 4.582973 1.025290 6.342796 7.502245 8.059502 6.948218 5.122425 3.740956 3.319283 2.089376 2.064468 6.876819 7.282328 8.704426 7.440669 6.417146 6.432413 9.241109 8.745405 4.128835 0.000000 0.8391855 0.2511229 0.2006771 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= 192 192 192 192 192 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7327 LenP2D= 24533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.31D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -942.608393793312 -942.300422487371 0.307971305942 -942.847095223304 -0.546672735933 -942.911255183161 -0.064159959858 -942.932479689689 -0.021224506528 -942.936468559621 -0.003988869933 -942.937069826013 -0.000601266392 -942.937103630278 -0.000033804264 -942.937109284238 -0.000005653961 -942.937287490073 -0.000178205834 -942.937286257054 0.000001233018 -942.937288057722 -0.000001800668 -942.937288074271 -0.000000016549 -942.937288115397 -0.000000041126 -942.937288117078 -0.000000001681 -942.937288117302 -0.000000000224 -942.937288117325 -0.000000000023 -942.937288117338 -0.000000000013 -942.937288117 18 9.395885170956e+02 -4.929938638693e+03 1.686174910525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.93619191e+00 2.52782660e-01 8.35135364e-02 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 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.004166825 0.009617414 0.018162119 0.021434583 -0.024463172 0.003741961 0.027421542 -0.000785790 0.014317686 -0.063034441 -0.044008827 -0.021961471 -0.011658124 0.065943469 0.015841830 0.019933455 0.025604995 0.009106864 -0.010446358 -0.007494541 -0.002320017 -0.036524546 -0.013528138 -0.009335007 0.019803694 -0.003776305 0.002567806 -0.003356522 -0.006850562 0.006671739 -0.008749829 -0.005368772 -0.005105386 -0.009361575 0.009068025 -0.015981417 -0.000803019 0.010469070 -0.005441722 -0.009205483 -0.005151887 -0.000507187 -0.004575424 -0.006834159 -0.002595946 0.022162569 0.001468569 0.003911512 0.043037084 0.039040253 0.017243991 0.015709762 -0.046022869 -0.010809229 0.000868469 -0.004459190 -0.009853388 -0.002561997 0.008335188 0.003919719 -0.007031029 -0.000559717 0.005016044 0.003358330 0.002220318 -0.007839195 0.002334216 0.002193472 -0.006516043 -0.000919406 -0.004910281 -0.001117049 -0.004782974 0.001973485 -0.003248281 0.000728801 0.002167135 0.002529562 -0.006261801 -0.000323761 -0.000671806 0.006646849 -0.003563422 0.000272314 0.065943469 0.017305510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -942.959372604883 -942.959430616412 -0.000058011528 -942.959428538242 0.000002078169 -942.959431904107 -0.000003365865 -942.959431889778 0.000000014330 -942.959431957464 -0.000000067687 -942.959431959646 -0.000000002182 -942.959431959757 -0.000000000111 -942.959431959789 -0.000000000032 -942.959431959804 -0.000000000015 -942.959431960 10 9.389177664380e+02 -4.905756306607e+03 1.674370298997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820228 -18.813545 -18.791090 -18.755592 -18.752557 -14.106934 -14.064824 -14.058979 -14.055091 -10.053443 -10.030698 -10.005453 -10.002978 -9.997298 -9.993047 -9.982302 -9.980422 -9.958948 -1.005919 -0.999622 -0.986976 -0.972527 -0.963937 -0.957558 -0.897966 -0.851137 -0.794120 -0.757800 -0.741888 -0.708322 -0.652720 -0.622977 -0.610173 -0.595613 -0.585859 -0.546634 -0.524655 -0.513615 -0.494806 -0.489127 -0.478338 -0.465351 -0.451516 -0.440875 -0.437209 -0.434360 -0.417935 -0.406054 -0.400518 -0.381682 -0.376367 -0.365968 -0.365521 -0.348829 -0.327860 -0.316081 -0.313054 -0.286480 -0.276014 -0.263990 -0.255866 -0.248678 -0.248012 -0.244160 -0.220019 -0.214374 -0.090702 -0.040225 -0.028972 -0.015247 -0.010258 0.029508 0.043802 0.049589 0.059651 0.072535 0.074388 0.079339 0.083708 0.087192 0.099634 0.107305 0.117137 0.125076 0.134395 0.139870 0.155765 0.158392 0.163633 0.169640 0.171743 0.192119 0.202236 0.207536 0.219535 0.225951 0.252200 0.260138 0.269031 0.277609 0.281486 0.290003 0.300400 0.303321 0.309725 0.311405 0.317993 0.324173 0.336784 0.345759 0.356876 0.362890 0.365140 0.375914 0.388533 0.406651 0.414203 0.424466 0.437038 0.454112 0.463120 0.473514 0.484257 0.491132 0.512860 0.520885 0.528319 0.533407 0.552005 0.566003 0.584388 0.600929 0.613557 0.617125 0.637590 0.655321 0.664131 0.698945 0.725147 0.736439 0.748841 0.767421 0.781528 0.787421 0.795806 0.806091 0.815026 0.836282 0.843564 0.856175 0.871317 0.874765 0.887777 0.896648 0.908863 0.945318 0.953474 0.965575 0.972469 0.982219 0.991258 1.009405 1.042027 1.044375 1.066362 1.091812 1.098463 1.116301 1.159913 1.162031 1.227371 1.250048 1.315124 1.349579 1.419390 1.452705 1.490484 1.630545 1.637057 1.703825 1.719042 1.749683 22.283932 22.391011 22.422437 22.490149 22.518877 22.566772 22.594586 22.630834 22.722167 31.406630 31.432197 31.478339 31.515082 41.444401 41.491728 41.503094 41.527854 41.549879 29.118239 29.118451 29.117889 29.117170 29.117736 22.045109 22.044021 22.048204 22.044352 15.959050 15.957025 15.957747 15.958677 15.958424 15.957608 15.952834 15.953891 15.951076 2.157506 2.042464 2.264018 2.566990 2.582835 2.643861 2.227546 2.180930 1.953688 1.872708 1.834751 1.788768 1.711049 1.803816 1.714546 1.693432 1.659345 1.585998 1.494318 1.421379 1.668517 1.631640 1.719962 1.528670 1.353394 1.563808 1.592777 1.651750 1.541197 1.573561 1.709131 1.420721 2.398109 1.577063 2.344269 2.191685 2.118425 1.647519 2.270481 2.203827 2.121822 2.104909 1.866850 2.155660 2.243500 2.365180 2.463015 1.853992 2.142825 1.967026 2.235626 2.026186 1.825893 1.776799 1.606700 1.668317 1.825345 1.675867 2.199360 1.469565 1.782404 1.573750 1.586902 1.655111 2.408438 1.864854 1.788510 1.991703 2.148713 1.581839 2.222350 1.781280 2.331950 1.568635 2.249178 1.631123 1.947301 1.229318 1.826950 1.779825 2.010923 1.703919 2.106361 2.211076 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5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85931 0.94799 0.92429 1.27343 0.98498 1.12923 0.45242 0.23762 0.34073 1.13234 0.85945 0.94471 0.91392 1.07125 1.09445 1.27752 0.29819 0.38822 0.46131 1.13236 0.85946 0.94590 0.91650 1.12934 1.29859 1.00660 0.40696 0.51893 0.23780 1.13255 0.85913 0.97812 0.86209 1.11432 1.22406 1.02980 0.26893 0.39072 0.35638 1.13252 0.85919 0.97493 0.84886 1.28688 1.02448 1.06871 0.43202 0.23629 0.37907 1.15925 0.83101 0.83631 0.75872 0.94141 1.02080 1.10955 0.13629 0.23234 0.39758 1.15907 0.83118 0.82298 0.72105 0.99582 0.99267 1.15786 0.16275 0.12338 0.41627 1.16010 0.82991 0.91536 0.83252 0.81474 1.06436 0.92411 -0.02205 0.20516 0.26295 1.15922 0.83108 0.83237 0.73058 0.99070 0.99039 1.12694 0.21116 0.12227 0.42319 1.17444 0.81391 0.73753 0.62211 0.89515 0.71395 0.94566 0.08373 0.04163 0.16734 1.17445 0.81404 0.74220 0.55393 0.84547 0.79727 0.90645 0.08086 0.06669 0.17237 1.17446 0.81406 0.74732 0.55222 0.80630 0.88202 0.85883 0.09559 0.04880 0.18386 1.17442 0.81414 0.74627 0.63528 0.86990 0.92169 0.79879 0.16622 0.12609 0.13325 1.17425 0.81407 0.74902 0.32895 0.91939 0.81439 0.87208 -0.14875 -0.02397 0.18568 1.17422 0.81397 0.75202 0.37562 0.93010 0.84802 0.85336 -0.02337 0.02059 0.19010 1.17423 0.81398 0.75848 0.40814 0.91369 0.85165 0.86947 -0.05441 0.10113 0.23406 1.17452 0.81400 0.79109 0.21154 0.90989 0.82256 0.76091 0.11244 0.10348 0.14474 1.17445 0.81437 0.78933 0.14099 0.84185 0.86253 0.79773 0.22745 0.07183 0.15176 0.51136 0.21297 0.51639 0.22864 0.51402 0.20945 0.51126 0.22246 0.51100 0.25819 0.48641 0.15139 0.46971 0.16148 0.47945 0.14416 0.47696 0.14906 0.48255 0.15012 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 O O O O O N N N N C C C C C C C C C H H H H H H H H H H -0.282466 -0.441359 -0.452436 -0.216094 -0.242972 -0.423270 -0.383024 0.012842 -0.417894 -0.195447 -0.153737 -0.163458 -0.386049 0.314899 0.065376 -0.070406 0.154829 0.127705 0.275667 0.254974 0.276535 0.266276 0.230807 0.362193 0.368814 0.376384 0.373976 0.367333 0.00000 2.90334003e+00 3.28391104e-01 -8.13433154e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3796 0.8347 -0.2068 7.4295 -122.5738 -117.1707 -101.2054 1.2555 -1.4750 -8.8025 -8.9238 -3.5207 12.4446 1.2555 -1.4750 -8.8025 31.2596 -43.3608 4.9795 44.4859 52.4030 34.6120 21.3978 -5.5986 -10.3974 13.2089 -5226.1461 -1529.4092 -304.9327 -9.4149 99.7643 327.4979 -220.6864 102.9673 -161.9775 -1146.4644 -790.9449 -302.0863 -139.0163 82.8247 72.3746 0 -942.959432 6.737E-9 8.212E-5 -6.6346414,-2.6175838,9.2522252,0.9334622,-1.0966502,-6.5444651 C01 [X(C9H10N4O5)] 2.90334 0.3283911 -0.0813433 @ 0.000010374 0.000024261 -0.000029189 0.000124208 0.000138528 0.000042033 -0.000074705 0.000071794 -0.000077722 0.000113903 0.000008095 0.000037840 0.000035590 -0.000155100 -0.000141539 0.000163532 0.000022464 0.000076668 -0.000014941 0.000046642 -0.000018328 -0.000197575 0.000062538 -0.000040740 -0.000048177 -0.000123190 -0.000105440 -0.000047897 -0.000113733 -0.000039205 -0.000003911 0.000130960 -0.000063662 0.000165278 -0.000172490 0.000137566 -0.000059345 0.000139358 -0.000012934 -0.000034835 0.000034756 0.000016222 0.000090633 -0.000021827 -0.000025912 0.000074560 -0.000140960 -0.000029076 -0.000139252 0.000074349 -0.000013965 -0.000019398 0.000157436 0.000288489 0.000018038 0.000007653 0.000007992 -0.000027370 -0.000034274 0.000027418 -0.000049404 -0.000007554 -0.000007980 0.000008158 -0.000030512 0.000021376 -0.000013560 0.000010261 -0.000029654 -0.000011767 -0.000001329 0.000007084 -0.000095542 -0.000111412 -0.000022027 0.000009760 -0.000040166 -0.000002235 0.000010716 -0.000007997 -0.000013925 0.000012929 0.000031449 0.000010849 244.12009999999987 AuxInfo=1/0/N:13,12,15,14,16,11,10,17,18,7,9,6,8,3,2,4,5,1/CRV:3.3,4.3,5.3,8.3,9.3,13.2,16.1,17.1/rA:28OOOO1O1NNN2NCCCCC3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6;;s1;s2s10;s3s11;s1s12;s6s10;s7s14;s8s15;s4s9s16;s5s7s9;s10;s11;s12;s13;s13;s6;s2;s3;s7;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000282791 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H10N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.12009999999987 0 1 AuxInfo=1/0/N:13,12,15,14,16,11,10,17,18,7,9,6,8,3,2,4,5,1/CRV:3.3,4.3,5.3,8.3,9.3,13.2,16.1,17.1/rA:28OOOO1O1NNN2NCCCCC3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6;;s1;s2s10;s3s11;s1s12;s6s10;s7s14;s8s15;s4s9s16;s5s7s9;s10;s11;s12;s13;s13;s6;s2;s3;s7;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3360.inp" -scrdir="/scratch/" chk=000282791-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 000282791 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000447 0.000114 0.102288 0.032504 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.715083e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1349.5087955968 200 472 200 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 244.12009999999987 AuxInfo=1/0/N:13,12,15,14,16,11,10,17,18,7,9,6,8,3,2,4,5,1/CRV:3.3,4.3,5.3,8.3,9.3,13.2,16.1,17.1/rA:28OOOO1O1NNN2NCCCCC3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6;;s1;s2s10;s3s11;s1s12;s6s10;s7s14;s8s15;s4s9s16;s5s7s9;s10;s11;s12;s13;s13;s6;s2;s3;s7;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.608692 0.000000 2.949737 2.712024 0.000000 6.653754 8.021237 9.205032 0.000000 4.900749 8.083802 7.798127 4.685733 0.000000 3.775696 3.721182 5.446346 4.362316 5.796664 0.000000 2.951292 5.789463 5.869142 4.181482 2.342220 3.590633 0.000000 4.746521 5.089427 6.734693 3.083138 5.502783 1.379254 3.635482 0.000000 5.266823 7.607908 8.112981 2.340936 2.348765 4.471699 2.369199 3.715093 0.000000 1.500860 2.527645 3.120216 6.206780 5.591188 2.566531 3.318234 3.765380 5.327657 0.000000 2.467105 1.447475 2.459220 7.133588 6.842593 3.139089 4.599889 4.441497 6.490549 1.576603 0.000000 2.367191 2.507405 1.475381 8.095898 6.973134 4.502564 4.986739 5.705949 7.093751 2.454671 1.562269 0.000000 1.493469 3.691006 2.497077 7.381176 5.610135 4.477250 3.855706 5.463117 6.040407 2.396391 2.411394 1.527962 0.000000 2.441903 3.526465 4.564648 4.724954 4.881917 1.397549 2.549990 2.336675 4.097539 1.503125 2.585439 3.649342 3.317293 0.000000 2.948440 4.903244 5.589102 3.717676 3.602496 2.212295 1.393147 2.322487 2.716307 2.645994 3.835426 4.618732 3.857332 1.402477 0.000000 4.326989 5.644897 6.777502 2.455583 4.145667 2.153225 2.472177 1.373105 2.387664 3.754114 4.730680 5.729655 5.124694 2.269572 1.432725 0.000000 5.439785 7.102346 8.076604 1.257022 3.711245 3.596082 2.929017 2.547398 1.432179 5.104661 6.128230 7.001073 6.208341 3.669189 2.525354 1.469119 0.000000 4.300774 7.153986 7.224881 3.694469 1.260215 4.588580 1.399434 4.242797 1.419967 4.706849 5.954016 6.310142 5.093168 3.790467 2.437370 2.886113 2.588135 0.000000 2.096767 2.553786 3.253948 6.708874 6.100661 3.015595 3.898016 4.223817 5.875122 1.106297 2.202785 3.073324 3.199416 2.171318 3.265752 4.298571 5.637791 5.254092 0.000000 3.132612 2.056637 3.382819 6.691789 6.909768 2.829359 4.688873 4.003555 6.292764 2.222031 1.103482 2.205116 2.880431 2.616362 3.777342 4.422589 5.789379 5.940005 3.029075 0.000000 3.369792 2.987935 2.066546 8.664895 7.690053 5.133718 5.779148 6.287950 7.763015 3.424819 2.235880 1.099649 2.225045 4.445052 5.385488 6.386062 7.627456 7.037841 4.100555 2.470181 0.000000 2.099648 4.547993 2.711291 8.166181 5.780776 5.517299 4.369893 6.458758 6.600570 3.319537 3.402681 2.220406 1.100774 4.283330 4.658412 5.991798 6.960849 5.493898 3.950724 3.942919 2.745500 0.000000 2.150923 4.196501 3.451035 6.821512 5.269346 4.324211 3.614179 5.123517 5.548662 2.830996 2.784489 2.189403 1.108308 3.281946 3.604069 4.726149 5.701323 4.714021 3.831355 2.825912 2.528289 1.810143 0.000000 4.289779 3.269183 5.422088 5.152474 6.804906 1.020144 4.565757 2.069444 5.471594 2.891744 3.063337 4.576544 4.878651 2.169797 3.207830 3.116993 4.516434 5.604741 3.178275 2.712469 5.122761 5.949565 4.813340 0.000000 3.708961 0.999633 2.087222 8.819821 8.454935 4.579613 6.231812 5.957704 8.219811 2.931390 1.977475 2.439802 3.727656 4.184243 5.509790 6.398477 7.837808 7.625488 2.775881 2.815185 2.941152 4.390936 4.437821 4.201141 0.000000 2.539342 3.168933 0.993966 9.044055 7.309758 5.471707 5.477443 6.718006 7.794535 2.960662 2.828363 2.025572 2.488383 4.439733 5.347087 6.625941 7.871093 6.815841 2.913418 3.853766 2.860712 2.539059 3.572756 5.563444 2.561640 0.000000 2.325617 5.612772 5.256545 5.204153 2.587899 4.102686 1.022803 4.420300 3.305969 3.116699 4.401217 4.515734 3.255094 2.836441 2.097862 3.391194 3.951745 2.092460 3.652180 4.679987 5.357343 3.585614 3.207502 4.992786 5.902098 4.773757 0.000000 6.211802 8.631766 9.083100 2.523243 2.517289 5.446977 3.275434 4.582973 1.025291 6.342796 7.502246 8.059502 6.948218 5.122425 3.740956 3.319284 2.089377 2.064468 6.876820 7.282329 8.704427 7.440669 6.417146 6.432413 9.241110 8.745405 4.128835 0.000000 C9H10N4O5 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 0 244.12009999999987 AuxInfo=1/0/N:13,12,15,14,16,11,10,17,18,7,9,6,8,3,2,4,5,1/CRV:3.3,4.3,5.3,8.3,9.3,13.2,16.1,17.1/rA:28OOOO1O1NNN2NCCCCC3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6;;s1;s2s10;s3s11;s1s12;s6s10;s7s14;s8s15;s4s9s16;s5s7s9;s10;s11;s12;s13;s13;s6;s2;s3;s7;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8391855 0.2511230 0.2006771 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= 8256 NPrTT= 43186 LenC2= 7327 LenP2D= 24533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.31D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -942.628879764189 -941.768080927839 0.860798836351 -942.429216291826 -0.661135363987 -942.920768998140 -0.491552706314 -942.924537532685 -0.003768534545 -942.956812288587 -0.032274755902 -942.958763069174 -0.001950780587 -942.959136807775 -0.000373738601 -942.959196736821 -0.000059929046 -942.959212580420 -0.000015843600 -942.959213444387 -0.000000863967 -942.959365156439 -0.000151712052 -942.959364754809 0.000000401630 -942.959365454165 -0.000000699356 -942.959365541545 -0.000000087380 -942.959365581974 -0.000000040429 -942.959365586131 -0.000000004156 -942.959365586338 -0.000000000207 -942.959365586375 -0.000000000038 -942.959365586407 -0.000000000031 -942.959365586 20 9.389179874111e+02 -4.905756336253e+03 1.674370187659e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083716. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.02D-14 1.15D-09 XBig12= 3.36D+02 1.13D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.02D-14 1.15D-09 XBig12= 1.40D+02 1.89D+00. 84 vectors produced by pass 2 Test12= 1.02D-14 1.15D-09 XBig12= 6.95D-01 1.14D-01. 84 vectors produced by pass 3 Test12= 1.02D-14 1.15D-09 XBig12= 7.11D-04 3.23D-03. 73 vectors produced by pass 4 Test12= 1.02D-14 1.15D-09 XBig12= 3.15D-07 4.66D-05. 16 vectors produced by pass 5 Test12= 1.02D-14 1.15D-09 XBig12= 2.08D-11 4.05D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.15D-09 XBig12= 3.69D-15 8.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 427 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.488 4.497 151.962 8.792 -2.279 80.358 321.335 3.274 327.528 28.969 -15.755 135.725 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1752.900S 2018-03-26T11:52:19.000+02:00 -18.82025 -18.81354 -18.79110 -18.75558 -18.75256 -14.10693 -14.06482 -14.05897 -14.05509 -10.05344 -10.03069 -10.00545 -10.00297 -9.99730 -9.99304 -9.98231 -9.98043 -9.95894 -1.00592 -0.99962 -0.98698 -0.97254 -0.96393 -0.95757 -0.89797 -0.85114 -0.79412 -0.75780 -0.74188 -0.70833 -0.65272 -0.62298 -0.61017 -0.59562 -0.58586 -0.54663 -0.52465 -0.51361 -0.49480 -0.48913 -0.47834 -0.46535 -0.45152 -0.44088 -0.43721 -0.43436 -0.41794 -0.40606 -0.40052 -0.38169 -0.37637 -0.36597 -0.36552 -0.34884 -0.32786 -0.31608 -0.31306 -0.28649 -0.27602 -0.26399 -0.25587 -0.24868 -0.24801 -0.24416 -0.22001 -0.21437 -0.09070 -0.04022 -0.02897 -0.01525 -0.01025 0.02950 0.04380 0.04959 0.05964 0.07252 0.07439 0.07932 0.08370 0.08718 0.09963 0.10731 0.11714 0.12507 0.13437 0.13987 0.15575 0.15837 0.16362 0.16964 0.17174 0.19212 0.20226 0.20762 0.21951 0.22603 0.25219 0.26014 0.26905 0.27761 0.28147 0.28999 0.30037 0.30331 0.30971 0.31141 0.31797 0.32416 0.33677 0.34572 0.35687 0.36287 0.36515 0.37593 0.38852 0.40665 0.41418 0.42444 0.43704 0.45412 0.46311 0.47353 0.48424 0.49114 0.51287 0.52091 0.52832 0.53342 0.55204 0.56603 0.58440 0.60094 0.61354 0.61712 0.63761 0.65534 0.66413 0.69896 0.72515 0.73644 0.74884 0.76744 0.78154 0.78742 0.79581 0.80609 0.81504 0.83629 0.84357 0.85619 0.87131 0.87480 0.88779 0.89663 0.90886 0.94533 0.95348 0.96557 0.97246 0.98222 0.99125 1.00944 1.04202 1.04434 1.06632 1.09182 1.09845 1.11631 1.15991 1.16205 1.22742 1.25004 1.31510 1.34960 1.41940 1.45267 1.49052 1.63055 1.63703 1.70381 1.71906 1.74968 22.28393 22.39101 22.42244 22.49015 22.51888 22.56677 22.59459 22.63083 22.72216 31.40663 31.43220 31.47834 31.51509 41.44439 41.49171 41.50309 41.52786 41.54989 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 O O O O O N N N N C C C C C C C C C H H H H H H H H H H -0.282521 -0.441355 -0.452524 -0.216119 -0.242943 -0.423221 -0.382977 0.012865 -0.417957 -0.195266 -0.154030 -0.163098 -0.386050 0.314771 0.065365 -0.070528 0.154916 0.127791 0.275691 0.255031 0.276481 0.266258 0.230766 0.362182 0.368802 0.376364 0.373977 0.367327 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O N N N N C C C C C C C C C -0.282521 -0.072552 -0.076160 -0.216119 -0.242943 -0.061039 -0.009000 0.012865 -0.050630 0.080425 0.101001 0.113382 0.110975 0.314771 0.065365 -0.070528 0.154916 0.127791 0.00000 -2.84920632e+00 6.44690791e-01 1.01034642e-01 1.84487612e+02 4.49668942e+00 1.51962152e+02 8.79229949e+00 -2.27860663e+00 8.03576811e+01 -16.4874 -7.6266 -4.0772 -0.0011 -0.0003 -0.0003 21.2737 29.2497 64.0161 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 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 21.1585 27.5125 64.0072 92.5468 122.2726 150.4997 167.8471 177.0469 256.2305 260.0922 291.2257 327.0783 349.2567 364.5569 382.1788 402.6762 418.9466 468.0913 494.4162 542.4547 586.8982 596.1213 605.6422 651.6510 660.7341 668.7577 675.9718 685.7785 711.9106 726.2094 756.2420 782.0512 800.7814 820.8417 847.6684 856.3542 871.2654 939.4072 961.0808 980.3322 1026.5351 1039.4563 1040.3032 1088.7876 1099.1056 1157.8153 1160.8867 1197.9006 1219.0003 1230.3455 1244.7491 1246.4593 1268.6810 1298.8365 1309.1974 1321.2894 1338.9353 1354.2644 1361.4093 1369.4906 1384.2667 1413.8201 1449.6563 1465.8328 1502.2940 1637.0163 1661.7687 1672.2910 2989.6575 3007.2409 3050.7952 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