Gaussian 09 GINC-KIMIK2024 CBGUSER 000172537 EM64L-G09RevD.01 24-Sep-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 246.17569999999984 0 1 AuxInfo=1/0/N:17,10,11,12,13,14,16,8,9,15,7,6,5,2,3,4,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1,15.1,16.1/rA:28SOO1O1O1O1NC3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s1;s8;s8;s9s10;s9s11;;s5s7s14;s6s14;s16;s10;s11;s12;s13;s7;s14;s14;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16848.inp" -scrdir="/scratch/" chk=000172537.chk nprocshared=4 mem=7500MB #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 000172537 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 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 12.0000000 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 0 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 (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 1 1 1 1 2 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 14 16 17 17 17 2 3 4 9 28 15 16 8 15 22 10 11 12 13 12 18 13 19 20 21 15 16 23 24 17 25 26 27 1.6349 1.4557 1.4548 1.746 0.9861 1.2283 1.2301 1.4158 1.3885 1.0176 1.3848 1.3848 1.3948 1.3949 1.395 1.0864 1.3949 1.0798 1.0863 1.0866 1.517 1.5138 1.0954 1.0956 1.5061 1.0927 1.0935 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 8 8 15 7 7 10 1 1 12 8 8 12 8 8 13 9 9 10 9 9 11 15 15 15 16 16 23 5 5 7 6 6 14 16 16 16 25 25 26 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 4 9 4 9 9 28 15 22 22 10 11 11 12 13 13 12 18 18 13 19 19 10 20 20 11 21 21 16 23 24 23 24 24 7 14 14 14 17 17 25 26 27 26 27 27 106.9512 108.0799 105.231 120.6478 107.9946 106.9529 115.382 127.441 115.0154 117.5435 119.2715 119.2747 121.4538 120.0028 119.9992 119.9981 119.2706 121.3044 119.425 119.2783 125.1661 115.5556 120.0033 121.2729 118.7222 119.9959 121.2523 118.7502 113.8705 110.2004 107.7113 108.4987 108.545 107.839 127.6116 120.1965 112.176 122.5481 121.1496 116.2996 109.5906 109.7281 109.5656 108.8246 110.2237 108.8912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 9 2 2 3 3 4 4 15 15 22 22 8 8 22 22 7 7 11 11 7 7 10 10 1 1 13 13 1 1 12 12 8 8 18 18 8 8 19 19 16 16 23 23 24 24 15 15 23 23 24 24 6 6 6 14 14 14 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 2 2 2 9 9 9 9 9 9 8 8 8 8 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 28 28 28 12 13 12 13 12 13 10 11 10 11 5 14 5 14 12 18 12 18 13 19 13 19 10 20 10 20 11 21 11 21 9 20 9 20 9 21 9 21 5 7 5 7 5 7 6 17 6 17 6 17 25 26 27 25 26 27 -52.8526 175.8402 61.8372 -90.0028 90.0103 23.9605 -156.0265 155.21 -24.777 -179.9962 -0.0141 0.0914 -179.9265 -1.4608 -179.9929 178.4497 -0.0824 -179.9882 -0.1029 0.0301 179.9154 179.9739 -0.0071 -0.0444 179.9746 179.9968 0.4575 -0.0163 -179.5555 179.9888 -0.4675 0.0019 179.5456 0.0006 179.5516 -179.8869 -0.3359 0.028 -179.5271 -179.9892 0.4557 -86.2822 92.3725 151.5418 -29.8035 34.144 -147.2013 -4.6093 175.9936 118.4996 -60.8975 -124.5664 56.0365 120.353 0.915 -118.5893 -60.2409 -179.6789 60.8168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 168 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= 42005 LenC2= 6905 LenP2D= 22348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.33D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00106 0.00249 0.00271 0.00811 0.01171 0.01695 0.01755 0.02036 0.02138 0.02155 0.02179 0.02184 0.02226 0.02244 0.02282 0.02595 0.03424 0.04080 0.04674 0.06442 0.06960 0.07283 0.09623 0.10472 0.10789 0.14022 0.14797 0.15171 0.15734 0.15893 0.15985 0.15994 0.16008 0.16030 0.16260 0.16437 0.17308 0.17664 0.21269 0.21974 0.22980 0.23212 0.23983 0.24190 0.24974 0.25022 0.25154 0.25959 0.27364 0.29381 0.30014 0.31953 0.34141 0.34222 0.34385 0.34428 0.34504 0.35190 0.35229 0.35236 0.35660 0.38291 0.42471 0.42678 0.44934 0.45946 0.46201 0.46478 0.47797 0.48076 0.49987 0.55557 0.59023 0.73890 0.88082 0.90964 0.91981 RFO step: Lambda=-3.35340104D-08. 1 2 3 0.00230557 0.00000397 0.00000000 0.00000187 0.00000004 0.00000004 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 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 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 3.52026 3.05933 3.05864 3.51720 1.89287 2.39180 2.39531 2.67424 2.62209 1.96383 2.69273 2.69152 2.65597 2.65262 2.65543 2.07080 2.66189 2.06161 2.06739 2.06811 2.92229 2.89305 2.10121 2.08491 2.86175 2.09337 2.07940 2.08891 1.88881 1.88909 1.68000 2.10318 1.92522 1.92891 1.87281 2.23449 2.05616 1.99107 2.03971 2.14771 2.09573 2.06150 2.06663 2.15498 2.10421 2.09149 2.08747 2.08737 2.08477 2.11102 2.05453 2.10804 2.12049 2.06951 2.10349 2.11008 2.09033 1.86076 1.86531 1.86279 1.92912 1.83937 2.18775 2.08288 2.01202 2.13064 2.11689 2.03558 1.90910 1.92842 1.93984 1.90003 1.86217 1.92269 1.16874 -1.13777 -3.12815 -1.57507 1.57817 0.38117 -2.74877 2.75057 -0.37937 3.12045 -0.03096 0.04076 -3.11065 -0.00197 3.10421 3.07966 -0.09736 3.13878 -0.00687 0.00670 -3.13895 -3.13827 0.00956 -0.00680 3.14103 -3.12450 0.00060 0.00481 3.12991 3.12426 -0.00131 -0.00501 -3.13059 -0.00554 -3.13052 3.14011 0.01513 0.00586 3.13137 3.14112 -0.01656 -2.73191 0.44282 1.43747 -1.67099 -0.52300 2.65173 -0.49502 2.65926 1.61778 -1.51112 -2.67386 0.48042 1.88201 -0.20935 -2.34946 -1.27216 2.91965 0.77955 -0.00008 0.00004 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00006 -0.00017 -0.00007 0.00024 0.00001 -0.00005 -0.00002 -0.00008 0.00012 0.00002 0.00006 0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00016 -0.00002 -0.00005 -0.00004 0.00001 -0.00001 0.00000 -0.00038 0.00024 0.00019 0.00009 0.00020 -0.00031 -0.00016 -0.00003 0.00006 -0.00004 -0.00002 0.00006 -0.00005 0.00005 -0.00009 0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00006 -0.00005 -0.00002 0.00001 0.00001 -0.00035 0.00012 0.00009 -0.00010 0.00003 0.00030 -0.00001 0.00015 -0.00015 -0.00013 0.00008 0.00004 -0.00009 0.00004 -0.00001 0.00004 -0.00003 0.00005 -0.00035 -0.00035 -0.00015 0.00113 0.00126 0.00085 0.00098 0.00087 0.00100 0.00037 0.00034 0.00067 0.00063 -0.00030 -0.00043 -0.00058 -0.00071 -0.00002 0.00000 0.00001 0.00003 0.00010 0.00000 0.00007 -0.00003 0.00029 0.00021 0.00014 0.00006 -0.00020 -0.00016 -0.00006 -0.00001 -0.00012 -0.00004 -0.00013 -0.00006 -0.00005 -0.00009 0.00006 0.00001 0.00203 0.00215 0.00231 0.00243 0.00188 0.00200 -0.00216 -0.00205 -0.00233 -0.00222 -0.00201 -0.00191 0.00010 0.00009 0.00001 -0.00001 -0.00002 -0.00010 -0.00011 0.00002 -0.00001 -0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00004 0.00010 -0.00015 -0.00004 0.00005 -0.00003 0.00016 0.00000 -0.00004 0.00004 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00011 0.00001 -0.00001 -0.00001 0.00007 0.00007 -0.00003 0.00004 0.00000 -0.00007 0.00005 0.00002 -0.00008 0.00004 0.00009 -0.00008 -0.00001 0.00004 0.00004 -0.00002 0.00004 0.00100 0.00093 0.00099 0.00093 0.00096 0.00090 -0.00037 -0.00024 -0.00021 -0.00008 0.00017 0.00014 0.00001 -0.00002 0.00001 -0.00001 -0.00011 -0.00014 -0.00015 0.00005 -0.00002 0.00018 -0.00028 -0.00005 -0.00021 0.00002 0.00016 0.00001 0.00009 -0.00006 0.00022 -0.00002 0.00025 0.00001 0.00003 0.00017 -0.00017 -0.00002 0.00064 0.00067 0.00072 0.00076 0.00064 0.00068 -0.00076 -0.00088 -0.00083 -0.00095 -0.00072 -0.00084 -0.00074 -0.00061 -0.00075 -0.00062 -0.00049 -0.00062 -0.00005 -0.00015 -0.00008 0.00018 0.00000 -0.00006 -0.00002 -0.00009 0.00012 -0.00002 0.00007 0.00002 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00015 -0.00002 -0.00007 -0.00006 0.00003 -0.00001 -0.00002 -0.00034 0.00034 0.00004 0.00005 0.00025 -0.00034 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00005 -0.00005 0.00009 -0.00012 0.00003 0.00002 -0.00004 0.00002 0.00003 -0.00003 0.00001 -0.00002 0.00007 -0.00005 -0.00001 -0.00003 0.00004 -0.00047 0.00013 0.00008 -0.00011 0.00010 0.00037 -0.00004 0.00019 -0.00015 -0.00020 0.00013 0.00007 -0.00017 0.00008 0.00007 -0.00005 -0.00003 0.00009 -0.00031 -0.00037 -0.00011 0.00213 0.00220 0.00184 0.00191 0.00183 0.00190 0.00000 0.00009 0.00046 0.00055 -0.00012 -0.00029 -0.00057 -0.00073 0.00000 -0.00002 -0.00009 -0.00011 -0.00004 0.00005 0.00005 0.00014 0.00001 0.00016 -0.00007 0.00008 -0.00004 -0.00014 0.00003 -0.00007 0.00010 -0.00005 0.00011 -0.00004 -0.00002 0.00008 -0.00011 -0.00001 0.00267 0.00283 0.00303 0.00319 0.00252 0.00268 -0.00292 -0.00293 -0.00316 -0.00318 -0.00273 -0.00275 -0.00064 -0.00052 -0.00074 -0.00063 -0.00051 -0.00073 3.52020 3.05918 3.05856 3.51738 1.89287 2.39173 2.39528 2.67415 2.62221 1.96381 2.69280 2.69153 2.65596 2.65259 2.65541 2.07080 2.66188 2.06162 2.06738 2.06811 2.92226 2.89320 2.10119 2.08484 2.86169 2.09340 2.07939 2.08890 1.88847 1.88943 1.68004 2.10323 1.92547 1.92857 1.87281 2.23446 2.05617 1.99107 2.03972 2.14775 2.09567 2.06159 2.06652 2.15501 2.10424 2.09145 2.08749 2.08740 2.08474 2.11103 2.05452 2.10810 2.12044 2.06950 2.10346 2.11012 2.08986 1.86089 1.86539 1.86269 1.92922 1.83974 2.18771 2.08307 2.01187 2.13044 2.11703 2.03565 1.90893 1.92850 1.93991 1.89999 1.86214 1.92278 1.16843 -1.13814 -3.12826 -1.57294 1.58037 0.38301 -2.74686 2.75240 -0.37747 3.12045 -0.03087 0.04122 -3.11010 -0.00209 3.10392 3.07909 -0.09809 3.13878 -0.00689 0.00660 -3.13906 -3.13831 0.00960 -0.00675 3.14117 -3.12450 0.00076 0.00474 3.13000 3.12422 -0.00145 -0.00499 -3.13066 -0.00544 -3.13057 3.14022 0.01509 0.00584 3.13145 3.14101 -0.01657 -2.72924 0.44565 1.44050 -1.66780 -0.52048 2.65441 -0.49794 2.65633 1.61462 -1.51430 -2.67660 0.47767 1.88138 -0.20988 -2.35020 -1.27279 2.91914 0.77882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000011 0.009222 0.002306 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.152945e-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 1 1 1 1 2 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 14 16 17 17 17 2 3 4 9 28 15 16 8 15 22 10 11 12 13 12 18 13 19 20 21 15 16 23 24 17 25 26 27 1.8628 1.6189 1.6186 1.8612 1.0017 1.2657 1.2675 1.4151 1.3875 1.0392 1.4249 1.4243 1.4055 1.4037 1.4052 1.0958 1.4086 1.091 1.094 1.0944 1.5464 1.5309 1.1119 1.1033 1.5144 1.1078 1.1004 1.1054 -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 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 2 2 2 3 3 4 1 8 8 15 7 7 10 1 1 12 8 8 12 8 8 13 9 9 10 9 9 11 15 15 15 16 16 23 5 5 7 6 6 14 16 16 16 25 25 26 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 4 9 4 9 9 28 15 22 22 10 11 11 12 13 13 12 18 18 13 19 19 10 20 20 11 21 21 16 23 24 23 24 24 7 14 14 14 17 17 25 26 27 26 27 27 108.2208 108.2369 96.2567 120.5036 110.3071 110.5181 107.3043 128.027 117.8091 114.0802 116.8669 123.0545 120.0762 118.1155 118.4094 123.4714 120.5626 119.8337 119.6033 119.5976 119.4487 120.9527 117.7162 120.7815 121.4953 118.5742 120.5209 120.8984 119.7669 106.6138 106.8745 106.7301 110.5304 105.388 125.3491 119.3403 115.2801 122.0768 121.2891 116.63 109.3835 110.4905 111.1446 108.8639 106.6945 110.1621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 9 2 2 3 3 4 4 15 15 22 22 8 8 22 22 7 7 11 11 7 7 10 10 1 1 13 13 1 1 12 12 8 8 18 18 8 8 19 19 16 16 23 23 24 24 15 15 23 23 24 24 6 6 6 14 14 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 2 2 2 9 9 9 9 9 9 8 8 8 8 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 28 28 28 12 13 12 13 12 13 10 11 10 11 5 14 5 14 12 18 12 18 13 19 13 19 10 20 10 20 11 21 11 21 9 20 9 20 9 21 9 21 5 7 5 7 5 7 6 17 6 17 6 17 25 26 27 25 26 66.9636 -65.1895 -179.2297 -90.2449 90.4225 21.8395 -157.4932 157.5962 -21.7364 178.7887 -1.7739 2.3355 -178.2271 -0.1126 177.858 176.4513 -5.5781 179.8388 -0.3939 0.3838 -179.8489 -179.8097 0.5475 -0.3897 179.9675 -179.0208 0.0344 0.2756 179.3308 179.0071 -0.0751 -0.2873 -179.3695 -0.3173 -179.3653 179.9148 0.8668 0.3356 179.4141 179.9729 -0.9485 -156.5268 25.372 82.3607 -95.7405 -29.9656 151.9332 -28.3626 152.3646 92.6921 -86.5807 -153.201 27.5262 107.8315 -11.9952 -134.6143 -72.8896 167.2838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.17569999999984 AuxInfo=1/0/N:17,10,11,12,13,14,16,8,9,15,7,6,5,2,3,4,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1,15.1,16.1/rA:28SOO1O1O1O1NC3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s1;s8;s8;s9s10;s9s11;;s5s7s14;s6s14;s16;s10;s11;s12;s13;s7;s14;s14;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634943 0.000000 1.455671 2.485919 0.000000 1.454819 2.503171 2.528745 0.000000 6.852454 7.422816 7.791286 6.985547 0.000000 8.559297 8.680861 9.344044 9.125216 3.325811 0.000000 5.931276 6.553384 6.529483 6.506082 2.349086 3.377141 0.000000 4.515490 5.190498 5.154613 5.131979 3.002735 4.447269 1.415786 0.000000 1.745961 2.687241 2.595701 2.578016 5.239361 6.909878 4.185315 2.769529 0.000000 4.023994 4.707746 4.325201 4.961630 4.369840 5.332677 2.416456 1.384774 2.416085 0.000000 4.023912 4.707822 4.981863 4.302563 2.834813 4.988240 2.416514 1.384795 2.416016 2.415892 0.000000 2.725699 3.493087 2.947811 3.830281 5.324674 6.518915 3.691098 2.398449 1.394826 1.394982 2.789656 0.000000 2.725720 3.493170 3.847404 2.926831 4.158426 6.240159 3.691146 2.398511 1.394909 2.789801 1.394923 2.415958 0.000000 8.268765 8.838528 8.926452 8.700783 2.384164 2.410019 2.412264 3.789124 6.530814 4.797447 4.429371 6.102327 5.817382 0.000000 6.864480 7.457396 7.623902 7.225014 1.228296 2.812990 1.388459 2.514441 5.148824 3.736790 2.938948 4.909534 4.333263 1.516966 0.000000 8.972011 9.295157 9.676715 9.498591 3.224978 1.230098 3.279998 4.583940 7.256813 5.498676 5.229878 6.793241 6.577470 1.513752 2.539907 0.000000 10.423742 10.753095 11.064714 10.975709 4.570805 2.387116 4.628915 5.987953 8.698887 6.807770 6.702288 8.146881 8.058861 2.565195 3.911034 1.506144 0.000000 4.874059 5.493592 4.935484 5.918423 4.908849 5.352976 2.659268 2.159018 3.396705 1.086442 3.404304 2.148366 3.876202 4.807830 4.047395 5.429873 6.591551 0.000000 4.825700 5.446133 5.898970 4.851909 2.157424 4.787877 2.721899 2.192254 3.362426 3.421853 1.079778 3.867095 2.100296 4.203438 2.696739 5.004389 6.467413 4.336834 0.000000 2.891314 3.558119 2.597734 4.192143 6.355057 7.303054 4.554930 3.376018 2.167662 2.140684 3.875757 1.086313 3.408793 6.936160 5.848794 7.578290 8.866643 2.450789 4.953389 0.000000 2.891041 3.557880 4.204744 2.579350 4.539836 6.854116 4.555472 3.376520 2.167762 3.876194 2.141170 3.408916 1.086600 6.483981 4.968575 7.230293 8.722061 4.962624 2.383480 4.321228 0.000000 6.428054 7.032160 6.843216 7.153032 3.212625 3.443203 1.017574 2.063568 4.706817 2.539302 3.302103 3.928556 4.459766 2.482972 2.066386 3.222404 4.384828 2.340080 3.724064 4.609677 5.405914 0.000000 8.388473 9.046367 8.876300 8.924035 3.227663 3.089988 2.503791 3.895606 6.647621 4.657273 4.788853 6.022982 6.125305 1.095353 2.156040 2.131528 2.816323 4.453706 4.767780 6.742572 6.905982 2.175736 0.000000 8.930051 9.578691 9.635118 9.217898 2.544347 3.122024 3.261306 4.554040 7.217674 5.654924 4.991653 6.909634 6.378194 1.095643 2.124354 2.132339 2.780936 5.738074 4.579633 7.787525 6.929813 3.450691 1.770741 0.000000 10.970641 11.375805 11.664532 11.403892 4.668448 3.091553 5.149181 6.520826 9.242529 7.461741 7.101367 8.789705 8.485842 2.825346 4.206883 2.136878 1.092745 7.326967 6.728669 9.570870 9.067605 5.029397 3.192193 2.597286 0.000000 10.932690 11.112365 11.603620 11.530196 5.266783 2.511716 5.334186 6.618153 9.241703 7.390286 7.308719 8.691716 8.622352 3.489484 4.677466 2.139166 1.093477 7.161108 7.079115 9.382197 9.267461 5.087774 3.797355 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6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74092 1.22756 0.97484 1.00656 1.16685 0.35170 1.80095 1.80121 1.79663 0.20783 0.20672 0.20886 0.76629 0.77062 0.70754 0.44630 0.22703 0.41355 1.13234 0.85942 0.93964 0.94469 1.30288 1.12581 1.03604 0.54714 0.36072 0.33307 1.13255 0.85904 0.95976 1.00874 1.19519 1.06314 1.14655 0.42900 0.35328 0.39744 1.13258 0.85899 0.96462 1.01577 1.24375 0.96217 1.18916 0.45582 0.27229 0.42930 1.13247 0.85921 0.97413 0.84528 1.32432 1.06113 1.01628 0.42145 0.20962 0.35733 1.13252 0.85916 0.97935 0.85119 1.28047 0.98071 1.11954 0.38782 0.34669 0.23476 1.15913 0.83109 0.82581 0.73895 0.97775 0.99550 1.15602 0.13688 0.15725 0.47284 1.17436 0.81400 0.77413 0.25058 0.82609 0.96809 0.80568 -0.11299 -0.21718 0.16316 1.17420 0.81391 0.74595 0.56113 0.85507 0.95197 0.87547 -0.05687 0.08862 0.22703 1.17427 0.81407 0.74663 0.54093 0.92397 0.92776 0.80965 0.11605 0.13570 0.24721 1.17428 0.81402 0.75290 0.54518 0.93598 0.94929 0.77444 0.02638 0.13432 0.20872 1.17435 0.81403 0.75402 0.52163 0.93223 0.93757 0.75882 -0.00704 0.10873 0.20335 1.17437 0.81394 0.75488 0.56188 0.92975 0.94646 0.74525 -0.04210 0.13497 0.20496 1.17417 0.81403 0.72807 0.68907 0.89104 0.93418 0.90791 0.13693 0.23596 0.14945 1.17447 0.81405 0.78951 0.22195 0.90027 0.85583 0.75267 0.07346 0.04900 0.13117 1.17465 0.81394 0.79930 0.30779 0.90438 0.68550 0.86869 0.04063 0.14539 0.03574 1.17416 0.81426 0.73037 0.69505 0.87683 0.92639 0.95642 0.13679 0.19957 0.23722 0.51766 0.23908 0.50727 0.16584 0.51333 0.20570 0.51158 0.20249 0.49943 0.18832 0.51250 0.25545 0.50499 0.21588 0.50798 0.24878 0.50732 0.22660 0.50917 0.25785 0.47076 0.13200 8.5379 5.5733 -1.8942 10.3705 -121.6569 -104.2861 -110.4902 -0.2678 -19.8832 1.2891 -9.5125 7.8583 1.6542 -0.2678 -19.8832 1.2891 455.1667 18.5590 -6.5825 32.0319 52.8149 -15.5283 16.4629 5.0262 3.2526 -24.8677 -8618.3102 -616.9437 -430.4251 -85.2817 -205.5462 -11.6192 -8.2432 8.3134 24.4542 -1559.2740 -1532.3556 -162.0159 92.2400 -26.9029 -42.9277 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 0 246.17569999999984 AuxInfo=1/0/N:17,10,11,12,13,14,16,8,9,15,7,6,5,2,3,4,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1,15.1,16.1/rA:28SOO1O1O1O1NC3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s1;s8;s8;s9s10;s9s11;;s5s7s14;s6s14;s16;s10;s11;s12;s13;s7;s14;s14;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.862840 0.000000 1.618927 2.824368 0.000000 1.618561 2.824367 2.810833 0.000000 7.033264 7.463186 8.108909 7.313946 0.000000 8.301674 8.629701 8.707081 9.287535 4.287222 0.000000 6.057879 6.546026 6.770052 6.807614 2.357831 2.716976 0.000000 4.644610 5.201792 5.420175 5.423611 2.992731 3.923068 1.415148 0.000000 1.861220 2.773090 2.859462 2.862807 5.296809 6.501865 4.197022 2.783480 0.000000 4.116633 4.702144 4.526738 5.238955 4.393681 4.219068 2.419847 1.424933 2.405622 0.000000 4.127832 4.713931 5.247363 4.540216 2.906357 5.181343 2.495995 1.424289 2.417856 2.468446 0.000000 2.811584 3.524123 3.141264 4.106412 5.392937 5.606844 3.719585 2.457897 1.405479 1.405192 2.853330 0.000000 2.814342 3.528638 4.104506 3.151627 4.262624 6.362599 3.765039 2.448388 1.403705 2.834143 1.408612 2.474253 0.000000 8.475939 8.902375 9.236990 9.077057 2.431343 2.451832 2.479778 3.852006 6.619823 4.862978 4.575617 6.195932 5.970977 0.000000 7.039862 7.486393 7.916329 7.571794 1.265684 3.041356 1.387549 2.519366 5.202413 3.752219 3.048655 4.965296 4.453018 1.546407 0.000000 8.927306 9.245929 9.502255 9.756159 3.773396 1.267542 2.954907 4.337518 7.078611 4.979540 5.379725 6.377670 6.694357 1.530936 2.661932 0.000000 10.385765 10.601752 10.964659 11.222012 4.900720 2.427722 4.437060 5.813008 8.542480 6.438225 6.802982 7.829858 8.132764 2.591417 3.964795 1.514374 0.000000 4.978661 5.495051 5.125452 6.210181 4.897484 3.644813 2.628189 2.187433 3.404084 1.095818 3.459644 2.167190 3.929941 4.820620 4.012953 4.614247 6.010044 0.000000 4.994877 5.512217 6.221003 5.149486 2.186668 5.401937 2.742727 2.178684 3.417182 3.452563 1.090959 3.944146 2.180633 4.288490 2.758775 5.342023 6.675422 4.354628 0.000000 2.927790 3.587431 2.694387 4.417535 6.435333 6.147857 4.604315 3.458559 2.178540 2.185793 3.947053 1.094015 3.458382 7.044271 5.916603 7.055722 8.471136 2.518182 5.037948 0.000000 2.928506 3.591463 4.415774 2.703525 4.718166 7.330234 4.671286 3.448495 2.174496 3.928226 2.182922 3.457175 1.094397 6.697266 5.153366 7.556649 8.961715 5.024041 2.531767 4.348364 0.000000 6.569217 7.027295 7.081484 7.481582 3.223690 1.831743 1.039214 2.110640 4.739675 2.568530 3.410129 3.971217 4.558731 2.514989 2.044979 2.427024 3.914103 2.320104 3.769722 4.674712 5.539576 0.000000 8.849200 9.476601 9.543375 9.368716 2.865800 2.960780 3.002181 4.307808 7.015565 5.287979 4.990692 6.599909 6.362398 1.111911 2.147319 2.135452 3.032229 5.229816 4.679739 7.431943 7.061762 3.020663 0.000000 9.148786 9.458364 10.031162 9.659484 2.549134 3.303845 3.327810 4.611985 7.313909 5.730690 5.124533 7.016184 6.528158 1.103287 2.144554 2.178470 2.676186 5.768647 4.647664 7.911514 7.142894 3.491902 1.761999 0.000000 10.572281 10.615626 11.258724 11.388311 4.948235 3.067864 4.755641 6.071610 8.747637 6.772281 6.946967 8.121618 8.267830 2.952828 4.173743 2.152674 1.107764 6.432499 6.746896 8.800941 9.040027 4.364132 3.632032 2.696662 0.000000 10.809752 11.004433 11.253502 11.761242 5.840649 2.567917 5.029580 6.349739 8.998363 6.763139 7.470677 8.143589 8.741195 3.517610 4.801308 2.161201 1.100373 6.172790 7.469109 8.665013 9.637034 4.322755 3.881960 3.749779 1.796160 0.000000 11.026905 11.354746 11.635970 11.759056 5.099843 3.227553 4.979790 6.392425 9.168152 7.127149 7.288118 8.525810 8.661095 2.772238 4.299933 2.173235 1.105405 6.755456 7.046090 9.213441 9.435821 4.561468 2.869031 2.683197 1.775556 1.808658 0.000000 2.362950 1.001662 3.039922 3.026294 8.420149 9.612991 7.543031 6.190042 3.669141 5.655879 5.661769 4.419060 4.416854 9.901140 8.477268 10.244366 11.596104 6.417037 6.426163 4.346565 4.338616 8.018264 10.467167 10.448941 11.600156 11.986635 12.355114 0.000000 1.2349461 0.1473150 0.1373371 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= 191 191 191 191 191 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 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=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 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=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= 42005 LenC2= 6863 LenP2D= 22058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.09D-04 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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1214.59592287962 -1214.39987496031 0.196047919309 -1215.05757729382 -0.657702333508 -1215.16194673960 -0.104369445776 -1215.26888729170 -0.106940552100 -1215.28028494559 -0.011397653895 -1215.28263089066 -0.002345945065 -1215.28278379009 -0.000152899438 -1215.28281727672 -0.000033486622 -1215.28282058996 -0.000003313245 -1215.28283990130 -0.000019311342 -1215.28283959703 0.000000304273 -1215.28284015439 -0.000000557361 -1215.28284020127 -0.000000046877 -1215.28284023136 -0.000000030096 -1215.28284023339 -0.000000002030 -1215.28284023340 -0.000000000005 -1215.28284023342 -0.000000000022 -1215.28284023342 -0.000000000001 -1215.28284023 19 1.212708749356e+03 -5.456453957964e+03 1.728956564459e+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= 983040000 MDV= 780883945 LenX= 780883945 LenY= 780843504 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. 3.35908730e+00 2.19271957e+00 -7.45251332e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.077664915 0.011678737 0.017428759 -0.011296721 0.002284948 0.087195291 -0.075043293 0.128652624 -0.083895260 -0.046556723 -0.153345539 -0.020142213 -0.015222167 -0.042544615 0.009583831 -0.020412135 0.000086282 0.034480604 -0.012926029 0.004618667 -0.001483815 0.038815215 -0.006930355 -0.002087673 0.042077228 0.004051027 0.000534712 -0.012136575 0.015532921 -0.002157358 -0.023080670 -0.025647050 0.007136265 -0.001520484 0.013699182 -0.000348559 -0.001617170 -0.006315358 0.002371286 -0.003198629 -0.000301961 -0.009107047 0.021486155 0.034809589 -0.006275898 0.014966066 0.002722516 -0.012904087 0.000993836 -0.000344126 0.003194222 0.003117157 0.005264257 -0.001430406 0.011912153 -0.000040323 -0.001008945 -0.005948568 0.003248300 -0.002012822 -0.005011829 -0.003729624 0.000224493 0.003774223 0.002246936 -0.000262400 0.004601053 0.005720290 -0.007174458 0.003496943 -0.003231542 -0.003955009 0.006296465 -0.003358175 -0.006364656 0.001577950 0.001235766 0.004297155 0.004160672 0.004585657 -0.007652611 -0.000969039 0.005350969 0.001816598 0.153345539 0.031160038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1215.37668403226 -1215.37671583879 -0.000031806536 -1215.37671323330 0.000002605494 -1215.37671625031 -0.000003017013 -1215.37671624751 0.000000002802 -1215.37671628931 -0.000000041793 -1215.37671629152 -0.000000002215 -1215.37671629269 -0.000000001169 -1215.37671629278 -0.000000000095 -1215.37671629279 -0.000000000004 -1215.37671629 10 1.210614804688e+03 -5.381371785503e+03 1.693297877950e+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= 983040000 MDV= 780883945 LenX= 780883945 LenY= 780843504 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 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 -88.317965 -18.806840 -18.799111 -18.781665 -18.781554 -18.765516 -14.060129 -10.042188 -10.036964 -9.986250 -9.968816 -9.952951 -9.946544 -9.943704 -9.940164 -9.935894 -9.930117 -7.908476 -5.928065 -5.927124 -5.925632 -1.002804 -1.000438 -0.978365 -0.914403 -0.897430 -0.887728 -0.812854 -0.753535 -0.728882 -0.713308 -0.693958 -0.651671 -0.600215 -0.583651 -0.543966 -0.534015 -0.512982 -0.489901 -0.471688 -0.468673 -0.460075 -0.440845 -0.436905 -0.423263 -0.417597 -0.411502 -0.406739 -0.398965 -0.392647 -0.383334 -0.378768 -0.369852 -0.360202 -0.354767 -0.345518 -0.339578 -0.301205 -0.283208 -0.272285 -0.262157 -0.259891 -0.254886 -0.254307 -0.243506 -0.231846 -0.227506 -0.118504 -0.110963 -0.090589 -0.068005 -0.053205 -0.020500 0.002220 0.014788 0.050381 0.052915 0.074346 0.076985 0.080261 0.090607 0.094896 0.107524 0.125003 0.132149 0.138823 0.140788 0.148133 0.156896 0.166590 0.181507 0.190519 0.207433 0.221558 0.230120 0.235839 0.242946 0.256194 0.256936 0.265862 0.272342 0.291794 0.297719 0.308140 0.308965 0.314178 0.331608 0.334914 0.343786 0.352231 0.361768 0.368615 0.375004 0.385284 0.387947 0.392101 0.403694 0.410865 0.426737 0.431746 0.441630 0.448916 0.465806 0.476668 0.493802 0.516554 0.518423 0.545889 0.562541 0.585810 0.592248 0.596834 0.601765 0.609082 0.613252 0.626499 0.638471 0.688506 0.699052 0.702934 0.724722 0.734787 0.746388 0.776132 0.780800 0.791196 0.794952 0.804753 0.813372 0.829758 0.851753 0.858704 0.874361 0.905498 0.921924 0.931905 0.946258 0.962743 0.972985 0.985397 1.005027 1.026906 1.030147 1.049947 1.071334 1.084896 1.163586 1.191616 1.234247 1.264720 1.298589 1.303143 1.349355 1.385958 1.393245 1.449287 1.585019 1.603871 1.686156 5.011017 5.050391 5.083877 7.312269 22.262190 22.352697 22.437804 22.516824 22.544496 22.578369 22.597592 22.601174 22.685546 22.748124 31.492611 41.356290 41.412375 41.451559 41.472949 41.532261 191.545409 121.098372 29.117069 29.119405 29.118418 29.118438 29.117180 22.043658 15.957947 15.958139 15.957066 15.952863 15.953884 15.954618 15.954382 15.954481 15.954585 15.954210 18.407970 17.470649 17.476648 17.477015 2.597626 2.581641 2.492712 2.775429 2.868474 2.104799 1.610875 1.611463 1.799487 1.626903 1.600254 2.286261 1.630348 1.919058 1.644473 1.611241 1.367527 1.841074 2.019095 1.694605 1.327773 1.462025 1.698525 1.365200 1.217007 1.449093 2.239282 1.501876 1.770642 1.509081 1.446131 2.087038 2.169791 1.596019 1.500429 1.395562 1.650132 2.176526 2.290244 2.215792 1.391392 2.269009 2.217976 2.476384 2.396572 1.687561 3.253595 2.040288 2.187149 1.412527 2.646099 2.328551 2.812582 3.028050 1.309364 1.380158 1.427765 1.646089 1.652515 1.256088 1.300782 1.677846 1.242507 1.119672 1.728067 1.377021 1.503718 1.547600 1.482362 1.737204 1.267003 1.234556 1.392176 1.529149 1.441641 1.385387 1.515182 1.459027 1.325608 1.885344 1.608067 1.397282 1.623761 1.776961 1.573099 1.828626 1.724370 1.602536 2.190752 1.722036 2.161768 2.183767 2.133173 2.333652 2.152365 1.964328 1.874410 2.103135 2.433665 1.859998 3.046522 2.029225 1.913418 2.853782 2.738651 2.585791 2.272246 2.223528 3.100744 2.850032 2.477922 2.395925 2.454483 2.471731 2.256891 2.350414 2.672985 2.522951 2.578550 2.580637 2.583415 2.510108 2.571924 2.603644 2.778679 2.592843 2.657056 2.826562 2.480546 2.572343 3.048062 2.965552 2.867777 2.798000 2.984887 2.926316 3.051826 2.910130 2.883377 2.866578 2.950764 2.686537 2.660011 2.832088 2.839169 2.667321 2.540629 2.812144 3.053400 4.357029 2.794503 3.041737 4.248819 4.232421 3.277245 4.938835 4.909768 5.072032 13.805616 13.877870 13.877473 29.715731 57.408366 57.414174 57.401294 57.410463 57.406904 57.382254 57.392284 57.392170 57.397514 57.383835 80.072390 105.861249 105.855668 105.853011 105.846381 105.844574 495.326268 1.210614804688D+03 PT5899.900S 2017-09-24T08:26:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O O O N C C C C C C C C C C H H H H H H H H H H H 1.178039 -0.581763 -0.544692 -0.524445 -0.201223 -0.172215 -0.451206 0.554080 -0.236489 -0.436255 -0.315521 -0.197697 -0.224366 -0.660822 0.237623 0.224001 -0.747049 0.243256 0.326890 0.280961 0.285930 0.312253 0.232045 0.279132 0.243237 0.266078 0.232975 0.397242 0.00000 -18.76552 -14.06013 -10.04219 -10.03696 -9.98625 -9.96882 -9.95295 -9.94654 -9.94370 -9.94016 -9.93589 -9.93012 -7.90848 -5.92806 -5.92712 -5.92563 -1.00280 -1.00044 -0.97836 -0.91440 -0.89743 -0.88773 -0.81285 -0.75354 -0.72888 -0.71331 -0.69396 -0.65167 -0.60022 -0.58365 -0.54397 -0.53401 -0.51298 -0.48990 -0.47169 -0.46867 -0.46008 -0.44085 -0.43690 -0.42326 -0.41760 -0.41150 -0.40674 -0.39897 -0.39265 -0.38333 -0.37877 -0.36985 -0.36020 -0.35477 -0.34552 -0.33958 -0.30120 -0.28321 -0.27228 -0.26216 -0.25989 -0.25489 -0.25431 -0.24351 -0.23185 -0.22751 -0.11850 -0.11096 -0.09059 -0.06800 -0.05320 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74107 1.22732 0.97818 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0.20876 1.17439 0.81401 0.75531 0.56375 0.92897 0.93732 0.74556 -0.00034 0.09678 0.20650 1.17421 0.81411 0.72503 0.69896 0.88525 0.90090 0.92339 0.14831 0.13848 0.21314 1.17454 0.81415 0.78957 0.25776 0.88688 0.84806 0.74284 0.07638 0.06004 0.16102 1.17474 0.81391 0.80053 0.33813 0.90052 0.84785 0.66886 -0.00398 0.03975 0.13100 1.17419 0.81430 0.72807 0.72130 0.86449 0.95562 0.92258 0.12870 0.24954 0.20072 0.51254 0.23648 0.50300 0.17751 0.50674 0.21057 0.50659 0.21200 0.46866 0.16358 0.49638 0.22516 0.50305 0.22409 0.49937 0.24642 0.50415 0.22986 0.50362 0.24968 0.47446 0.14459 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 S O O O O O N C C C C C C C C C C H H H H H H H H H H H 0.990780 -0.569022 -0.507085 -0.504852 -0.245811 -0.250801 -0.463017 0.502843 -0.082854 -0.423801 -0.320939 -0.200860 -0.222242 -0.621778 0.188765 0.288681 -0.759522 0.250980 0.319489 0.282695 0.281404 0.367760 0.278465 0.272863 0.254210 0.265996 0.246701 0.380953 0.00000 3.47749125e+00 4.69899090e-01 3.11646814e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.8389 1.1944 0.7921 8.9543 -91.9693 -116.7212 -107.4365 4.3361 -12.2985 -1.4401 13.4064 -11.3455 -2.0608 4.3361 -12.2985 -1.4401 386.3830 -40.9595 25.5395 20.6506 -27.3900 76.5245 31.0265 -15.7496 15.7058 -4.5697 -7344.8191 -910.8567 -340.5857 61.6787 -305.6716 -2.2245 -64.4422 174.6978 -60.1459 -1764.2011 -1312.9804 -216.9448 -30.7027 75.2703 -15.2676 0 -1215.3767163 8.25E-9 2.092E-5 9.967307,-8.4351375,-1.5321696,3.2237684,-9.1436605,-1.0706499 C01 [X(C10H11N1O5S1)] 3.4774912 0.4698991 0.3116468 @ -0.000003938 -0.000050175 0.000092674 0.000000446 0.000029885 -0.000088215 -0.000017087 0.000036885 -0.000007759 0.000009959 0.000001485 -0.000007627 -0.000007621 0.000018990 0.000008967 0.000001317 -0.000012440 -0.000003545 -0.000038162 0.000023024 -0.000006772 0.000047533 -0.000013853 -0.000009501 0.000013282 -0.000005670 0.000000977 -0.000025411 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AuxInfo=1/0/N:17,10,11,12,13,14,16,8,9,15,7,6,5,2,3,4,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1,15.1,16.1/rA:28SOO1O1O1O1NC3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s1;s8;s8;s9s10;s9s11;;s5s7s14;s6s14;s16;s10;s11;s12;s13;s7;s14;s14;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000172537 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H11NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.17569999999984 0 1 AuxInfo=1/0/N:17,10,11,12,13,14,16,8,9,15,7,6,5,2,3,4,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1,15.1,16.1/rA:28SOO1O1O1O1NC3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s1;s8;s8;s9s10;s9s11;;s5s7s14;s6s14;s16;s10;s11;s12;s13;s7;s14;s14;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23231.inp" -scrdir="/scratch/" chk=000172537-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 000172537 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 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 12.0000000 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 0 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 (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| 0.000144 0.000040 0.089083 0.020758 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.223529e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1262.0823646524 200 464 200 67 67 IExCor= 1009 DFT=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 0 246.17569999999984 AuxInfo=1/0/N:17,10,11,12,13,14,16,8,9,15,7,6,5,2,3,4,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1,15.1,16.1/rA:28SOO1O1O1O1NC3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s1;s8;s8;s9s10;s9s11;;s5s7s14;s6s14;s16;s10;s11;s12;s13;s7;s14;s14;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.862839 0.000000 1.618927 2.824368 0.000000 1.618560 2.824366 2.810833 0.000000 7.033265 7.463186 8.108910 7.313946 0.000000 8.301674 8.629700 8.707081 9.287535 4.287222 0.000000 6.057879 6.546025 6.770052 6.807614 2.357831 2.716976 0.000000 4.644611 5.201792 5.420176 5.423611 2.992731 3.923067 1.415148 0.000000 1.861220 2.773089 2.859462 2.862807 5.296810 6.501864 4.197021 2.783480 0.000000 4.116634 4.702144 4.526738 5.238956 4.393681 4.219067 2.419847 1.424934 2.405622 0.000000 4.127833 4.713931 5.247363 4.540216 2.906356 5.181343 2.495994 1.424289 2.417856 2.468446 0.000000 2.811584 3.524123 3.141264 4.106412 5.392938 5.606843 3.719585 2.457898 1.405479 1.405192 2.853331 0.000000 2.814343 3.528638 4.104506 3.151627 4.262623 6.362599 3.765038 2.448388 1.403706 2.834143 1.408612 2.474254 0.000000 8.475939 8.902374 9.236990 9.077056 2.431343 2.451833 2.479778 3.852006 6.619823 4.862978 4.575616 6.195932 5.970977 0.000000 7.039862 7.486393 7.916329 7.571794 1.265684 3.041356 1.387549 2.519365 5.202413 3.752219 3.048654 4.965296 4.453018 1.546407 0.000000 8.927306 9.245928 9.502255 9.756158 3.773396 1.267542 2.954907 4.337517 7.078610 4.979540 5.379724 6.377670 6.694356 1.530936 2.661932 0.000000 10.385766 10.601752 10.964659 11.222012 4.900720 2.427724 4.437061 5.813008 8.542480 6.438225 6.802982 7.829859 8.132764 2.591418 3.964796 1.514375 0.000000 4.978661 5.495050 5.125453 6.210181 4.897484 3.644812 2.628189 2.187433 3.404084 1.095817 3.459644 2.167190 3.929940 4.820619 4.012952 4.614246 6.010044 0.000000 4.994877 5.512217 6.221003 5.149487 2.186668 5.401936 2.742726 2.178683 3.417182 3.452563 1.090959 3.944147 2.180633 4.288490 2.758774 5.342022 6.675422 4.354628 0.000000 2.927791 3.587431 2.694387 4.417535 6.435333 6.147857 4.604314 3.458559 2.178539 2.185793 3.947053 1.094014 3.458382 7.044270 5.916603 7.055721 8.471136 2.518181 5.037948 0.000000 2.928506 3.591464 4.415774 2.703526 4.718165 7.330234 4.671286 3.448495 2.174496 3.928227 2.182922 3.457176 1.094397 6.697265 5.153365 7.556649 8.961715 5.024041 2.531767 4.348364 0.000000 6.569217 7.027295 7.081484 7.481582 3.223690 1.831742 1.039214 2.110640 4.739675 2.568529 3.410129 3.971218 4.558731 2.514989 2.044979 2.427024 3.914103 2.320103 3.769722 4.674711 5.539576 0.000000 8.849200 9.476600 9.543375 9.368716 2.865801 2.960780 3.002181 4.307807 7.015564 5.287978 4.990691 6.599909 6.362397 1.111911 2.147319 2.135452 3.032229 5.229816 4.679739 7.431943 7.061762 3.020663 0.000000 9.148787 9.458364 10.031162 9.659484 2.549135 3.303846 3.327811 4.611985 7.313909 5.730690 5.124533 7.016185 6.528158 1.103288 2.144555 2.178470 2.676186 5.768648 4.647664 7.911514 7.142894 3.491903 1.762000 0.000000 10.572281 10.615625 11.258724 11.388311 4.948235 3.067864 4.755641 6.071610 8.747637 6.772281 6.946966 8.121618 8.267830 2.952828 4.173743 2.152674 1.107764 6.432499 6.746895 8.800941 9.040027 4.364132 3.632032 2.696662 0.000000 10.809752 11.004432 11.253502 11.761241 5.840649 2.567917 5.029580 6.349739 8.998362 6.763139 7.470677 8.143589 8.741195 3.517610 4.801308 2.161201 1.100373 6.172790 7.469108 8.665012 9.637033 4.322754 3.881960 3.749779 1.796160 0.000000 11.026906 11.354746 11.635971 11.759057 5.099844 3.227554 4.979791 6.392426 9.168152 7.127149 7.288118 8.525811 8.661096 2.772239 4.299934 2.173236 1.105405 6.755457 7.046090 9.213441 9.435821 4.561469 2.869031 2.683197 1.775557 1.808658 0.000000 2.362950 1.001663 3.039922 3.026294 8.420149 9.612990 7.543031 6.190042 3.669141 5.655879 5.661769 4.419060 4.416854 9.901140 8.477268 10.244365 11.596105 6.417037 6.426163 4.346565 4.338616 8.018264 10.467167 10.448942 11.600155 11.986634 12.355115 0.000000 C10H11NO5S 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 0 246.17569999999984 AuxInfo=1/0/N:17,10,11,12,13,14,16,8,9,15,7,6,5,2,3,4,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1,15.1,16.1/rA:28SOO1O1O1O1NC3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s1;s8;s8;s9s10;s9s11;;s5s7s14;s6s14;s16;s10;s11;s12;s13;s7;s14;s14;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2349461 0.1473150 0.1373371 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= 42005 LenC2= 6863 LenP2D= 22058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.09D-04 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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1214.65732617212 -1213.89898535188 0.758340820241 -1211.83899669665 2.059988655229 -1214.79332169026 -2.954324993608 -1214.81499951015 -0.021677819891 -1215.34147945207 -0.526479941921 -1215.36458441590 -0.023104963830 -1215.37339250065 -0.008808084745 -1215.37578222805 -0.002389727398 -1215.37634924559 -0.000567017544 -1215.37660478385 -0.000255538257 -1215.37662397092 -0.000019187069 -1215.37663318600 -0.000009215084 -1215.37663853758 -0.000005351580 -1215.37672697751 -0.000088439934 -1215.37672693210 0.000000045410 -1215.37672697896 -0.000000046857 -1215.37672717613 -0.000000197168 -1215.37672722318 -0.000000047046 -1215.37672722568 -0.000000002510 -1215.37672722622 -0.000000000539 -1215.37672722631 -0.000000000088 -1215.37672722634 -0.000000000023 -1215.37672723 23 1.210614734580e+03 -5.381371756916e+03 1.693297930457e+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=206083772. 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= 5.06D+02 1.34D+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= 2.95D+02 3.42D+00. 84 vectors produced by pass 2 Test12= 1.02D-14 1.15D-09 XBig12= 6.78D-01 1.52D-01. 84 vectors produced by pass 3 Test12= 1.02D-14 1.15D-09 XBig12= 8.78D-04 5.26D-03. 69 vectors produced by pass 4 Test12= 1.02D-14 1.15D-09 XBig12= 1.90D-07 3.55D-05. 15 vectors produced by pass 5 Test12= 1.02D-14 1.15D-09 XBig12= 2.09D-11 5.03D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.15D-09 XBig12= 2.23D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 423 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.416 -10.017 152.236 0.041 3.885 92.058 409.835 -30.088 404.643 -13.877 21.277 191.106 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1438.700S 2017-09-24T08:34:40.000+02:00 -88.31797 -18.80684 -18.79912 -18.78167 -18.78155 -18.76552 -14.06012 -10.04219 -10.03697 -9.98625 -9.96881 -9.95295 -9.94654 -9.94370 -9.94016 -9.93589 -9.93011 -7.90848 -5.92807 -5.92713 -5.92564 -1.00280 -1.00044 -0.97836 -0.91441 -0.89743 -0.88772 -0.81286 -0.75353 -0.72888 -0.71330 -0.69396 -0.65167 -0.60021 -0.58365 -0.54396 -0.53401 -0.51298 -0.48990 -0.47169 -0.46867 -0.46007 -0.44084 -0.43690 -0.42326 -0.41760 -0.41150 -0.40674 -0.39896 -0.39265 -0.38333 -0.37877 -0.36985 -0.36020 -0.35476 -0.34552 -0.33958 -0.30120 -0.28321 -0.27229 -0.26216 -0.25989 -0.25489 -0.25431 -0.24351 -0.23185 -0.22750 -0.11850 -0.11097 -0.09059 -0.06801 -0.05321 -0.02050 0.00223 0.01477 0.05038 0.05291 0.07434 0.07699 0.08026 0.09060 0.09488 0.10752 0.12500 0.13215 0.13882 0.14078 0.14814 0.15688 0.16659 0.18147 0.19052 0.20744 0.22155 0.23012 0.23582 0.24295 0.25622 0.25692 0.26588 0.27234 0.29178 0.29766 0.30813 0.30900 0.31418 0.33160 0.33491 0.34379 0.35225 0.36180 0.36862 0.37501 0.38530 0.38796 0.39213 0.40369 0.41086 0.42674 0.43175 0.44165 0.44892 0.46580 0.47671 0.49382 0.51655 0.51842 0.54589 0.56252 0.58581 0.59224 0.59684 0.60177 0.60908 0.61323 0.62652 0.63847 0.68851 0.69904 0.70293 0.72474 0.73479 0.74639 0.77617 0.78080 0.79119 0.79495 0.80475 0.81337 0.82974 0.85174 0.85870 0.87436 0.90545 0.92191 0.93189 0.94626 0.96276 0.97298 0.98539 1.00501 1.02690 1.03013 1.04994 1.07134 1.08488 1.16355 1.19160 1.23425 1.26471 1.29858 1.30309 1.34937 1.38596 1.39325 1.44931 1.58502 1.60388 1.68616 5.01101 5.05041 5.08388 7.31227 22.26219 22.35270 22.43780 22.51683 22.54450 22.57836 22.59759 22.60117 22.68555 22.74813 31.49262 41.35628 41.41237 41.45156 41.47295 41.53226 191.54541 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 S O O O O O N C C C C C C C C C C H H H H H H H H H H H 0.990676 -0.569007 -0.507093 -0.504829 -0.245738 -0.250801 -0.463008 0.502831 -0.082833 -0.423754 -0.320970 -0.200790 -0.222228 -0.621805 0.188621 0.288672 -0.759525 0.251015 0.319499 0.282688 0.281408 0.367751 0.278491 0.272878 0.254210 0.265997 0.246687 0.380956 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 S O O O O O N C C C C C C C C C C 0.990676 -0.188051 -0.507093 -0.504829 -0.245738 -0.250801 -0.095256 0.502831 -0.082833 -0.172739 -0.001471 0.081898 0.059179 -0.070436 0.188621 0.288672 0.007369 0.00000 -3.46004425e+00 -5.21054537e-01 4.07675109e-01 2.63416144e+02 -1.00170297e+01 1.52235830e+02 4.07820538e-02 3.88486920e+00 9.20581418e+01 -7.6787 -1.6431 -0.0005 0.0006 0.0014 4.1438 23.1308 30.2692 51.8067 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 22.9181 30.2097 51.8036 65.7820 70.7317 83.5732 121.3279 128.8591 140.0803 165.1843 175.7566 205.7321 239.2423 279.0946 294.0117 308.2175 331.6305 364.6417 378.9224 399.2848 415.5800 427.3314 448.2357 514.1182 542.1073 559.2385 574.2600 605.8325 617.6793 702.4603 735.7974 816.4650 825.7960 832.6238 837.3399 867.5828 879.5478 918.0721 933.3928 966.4242 971.4698 979.4281 987.7490 1001.9008 1027.5580 1044.0995 1058.7704 1123.2156 1166.1214 1183.9301 1185.5144 1214.6927 1280.3357 1299.2679 1315.5670 1376.0671 1383.2684 1411.9547 1413.0239 1439.5491 1451.4841 1477.9101 1546.1641 1593.4998 1597.6823 1608.0579 1649.7847 2972.9881 2983.9845 3066.6024 3075.3334 3129.8365 3140.0171 3162.0858 3170.1085 3197.7163 3245.2409 3479.7882 5.1433 5.4091 3.2951 4.9602 6.9465 3.3387 7.3021 4.0675 1.3807 2.2253 2.8447 6.4389 5.0833 3.7041 4.3264 8.0004 10.4195 5.3068 7.4703 4.8417 3.0084 9.1630 2.4852 4.0888 4.2823 6.3044 3.9253 4.8686 7.0358 5.5484 3.4624 1.8152 4.2816 2.8410 2.5715 1.4333 2.6491 1.3478 3.2127 9.2714 1.4611 1.9776 4.6617 1.3383 1.8509 1.2514 2.1129 1.3067 1.9488 1.4208 1.1298 3.7947 2.1078 1.4588 1.8518 1.2469 5.0089 1.6486 1.8392 1.0762 1.0573 2.4659 2.5192 6.4510 5.4223 7.1771 2.9575 1.0672 1.0392 1.0947 1.0906 1.1004 1.0901 1.0915 1.0962 1.0953 1.0819 1.0661 0.0016 0.0029 0.0052 0.0126 0.0205 0.0137 0.0633 0.0398 0.0160 0.0358 0.0518 0.1606 0.1714 0.1700 0.2203 0.4478 0.6752 0.4157 0.6320 0.4548 0.3061 0.9859 0.2942 0.6368 0.7415 1.1617 0.7627 1.0528 1.5816 1.6131 1.1045 0.7129 1.7203 1.1604 1.0623 0.6356 1.2074 0.6693 1.6491 5.1019 0.8124 1.1177 2.6797 0.7915 1.1515 0.8038 1.3955 0.9713 1.5614 1.1734 0.9356 3.2988 2.0357 1.4509 1.8883 1.3911 5.6468 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