Gaussian 09 GINC-KIMIK2023 CBGUSER 000096283 EM64L-G09RevD.01 29-Jun-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 228.2084999999999 0 1 AuxInfo=1/0/N:14,10,11,12,13,8,9,6,7,3,4,5,2,1/E:(3,4)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:22SSOO1O1N2N2NNC3C3C3C3CHHHHHHHH/rB:;s1;s1;s1;;;;;s1;s6s8s10;s7s9s10;s2s6s7;s2;s8;s8;s9;s9;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31829.inp" -scrdir="/scratch/" chk=000096283.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096283 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 16 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 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 (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 1 1 1 1 2 2 3 6 6 7 7 8 8 8 9 9 9 10 10 14 14 14 3 4 5 10 13 14 19 11 13 12 13 11 15 16 12 17 18 11 12 20 21 22 1.6344 1.4551 1.454 1.748 1.7815 1.8153 0.9862 1.3492 1.3467 1.3492 1.3466 1.4162 1.0132 1.0123 1.4162 1.0162 1.0162 1.3798 1.38 1.0934 1.0933 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 13 1 11 12 11 11 15 12 12 17 1 1 11 6 6 8 7 7 9 2 2 6 2 2 2 20 20 21 1 1 1 1 1 1 2 3 6 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 4 5 10 5 10 10 14 19 13 13 15 16 16 17 18 18 11 12 12 8 10 10 9 10 10 6 7 7 20 21 22 21 22 22 107.0036 108.1385 105.1564 120.74 107.9174 106.8781 101.7596 115.4188 114.9553 114.9516 116.2515 118.6283 117.1955 113.8962 113.8861 111.5419 122.1853 122.1742 115.6404 117.5071 123.7489 118.744 117.5175 123.7514 118.7311 116.5205 116.5271 126.9524 110.5074 110.67 109.0223 109.6287 108.5635 108.3922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 10 3 3 4 4 5 5 14 14 13 13 13 13 13 11 11 13 13 12 12 15 15 16 16 17 17 18 18 1 1 12 12 1 1 11 11 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 3 3 3 10 10 10 10 10 10 13 13 14 14 14 11 11 13 13 12 12 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 19 19 19 11 12 11 12 11 12 6 7 20 21 22 8 10 2 7 9 10 2 6 6 10 6 10 7 10 7 10 6 8 6 8 7 9 7 9 -52.201 176.2977 62.3899 36.044 -143.8749 149.9975 -29.9214 -78.7425 101.3386 29.9988 -150.007 55.716 -65.9144 174.9568 -179.9778 0.0073 -179.9956 0.0109 179.9704 -0.0004 179.9923 -0.0143 0.7083 -179.2777 -147.4782 32.5359 116.22 -63.8077 -114.3278 65.6446 -179.9435 0.0414 -0.0197 179.9653 179.9398 -0.0307 0.0159 -179.9545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 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= 5886 NPrTT= 29236 LenC2= 5290 LenP2D= 17263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.21D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00291 0.00589 0.01169 0.01295 0.01547 0.01670 0.01734 0.01914 0.02310 0.02366 0.02595 0.03447 0.03720 0.05182 0.07133 0.09125 0.09935 0.10365 0.10456 0.12591 0.15169 0.15437 0.15946 0.16016 0.16087 0.16432 0.17201 0.17494 0.19327 0.20834 0.23826 0.24446 0.24982 0.24993 0.25352 0.25905 0.26476 0.26912 0.27501 0.33604 0.34440 0.34473 0.34506 0.40631 0.43601 0.44713 0.44977 0.45377 0.45759 0.47546 0.49131 0.50169 0.52635 0.53445 0.54740 0.55912 0.57908 0.68666 0.88229 RFO step: Lambda=-7.78404592D-07. 1 2 0.00081606 0.00000081 0.00000077 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.60915 3.07930 3.05624 3.47701 3.42447 3.55347 1.89006 2.59765 2.56788 2.59641 2.56718 2.57568 1.92445 1.94010 2.57374 1.92528 1.94103 2.70987 2.71932 2.07592 2.07587 2.08102 1.90896 1.81962 1.71102 2.05744 1.92082 2.00714 1.76067 1.85653 2.03614 2.04869 2.04689 2.09571 2.12013 2.04372 2.10471 2.13435 2.09655 2.10123 2.08271 2.04349 2.08812 2.15152 2.03642 2.07499 2.17172 2.07239 1.98415 2.22645 1.91765 1.91531 1.83691 1.92085 1.93509 1.93643 1.18996 -1.02540 -3.09257 0.87843 -2.34257 2.86970 -0.35129 -1.03953 2.02266 0.00499 3.12678 1.06949 -1.04479 -3.12943 -3.08139 0.05038 -3.10030 0.06417 -3.13935 -0.00822 3.07752 -0.08598 -0.04996 3.10185 2.87893 -0.25245 0.03062 -3.09986 -3.08130 0.07140 2.92797 -0.22408 -0.13506 2.99607 -2.95015 0.18010 0.11266 -3.04027 0.00016 0.00031 0.00012 -0.00032 0.00000 0.00003 -0.00006 0.00009 0.00016 -0.00004 -0.00005 0.00005 0.00009 0.00012 0.00014 -0.00003 0.00001 0.00007 -0.00005 0.00000 0.00001 0.00002 -0.00010 0.00006 0.00007 -0.00003 0.00001 -0.00001 0.00001 0.00005 -0.00003 0.00005 0.00001 0.00002 -0.00003 0.00008 -0.00008 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00006 0.00003 0.00003 0.00000 0.00004 -0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00004 0.00000 0.00006 0.00008 -0.00001 0.00001 -0.00005 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00004 0.00004 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00028 0.00030 0.00022 -0.00022 0.00000 0.00017 0.00006 0.00006 0.00005 -0.00005 -0.00011 -0.00010 0.00004 0.00006 0.00017 -0.00002 -0.00001 -0.00018 -0.00011 -0.00004 -0.00001 -0.00001 -0.00011 -0.00006 0.00032 -0.00011 -0.00017 0.00019 0.00002 -0.00059 -0.00011 0.00012 0.00014 0.00012 -0.00036 0.00014 -0.00035 0.00018 -0.00015 0.00019 0.00004 -0.00006 0.00009 -0.00003 -0.00021 -0.00007 0.00028 -0.00004 0.00007 -0.00003 -0.00013 -0.00009 -0.00001 0.00008 0.00008 0.00005 0.00068 0.00091 0.00060 -0.00047 0.00063 -0.00050 0.00060 -0.00064 0.00047 0.00070 0.00076 -0.00003 0.00001 -0.00001 0.00071 0.00010 -0.00015 -0.00023 -0.00042 0.00018 0.00001 0.00008 -0.00010 0.00053 -0.00066 -0.00003 -0.00012 -0.00075 0.00061 -0.00002 0.00123 0.00058 0.00013 -0.00052 -0.00136 -0.00072 -0.00028 0.00037 0.00108 0.00031 0.00003 -0.00109 -0.00005 0.00006 -0.00014 0.00020 0.00031 -0.00010 0.00003 0.00019 0.00018 0.00028 0.00021 -0.00010 0.00005 0.00019 -0.00013 0.00003 0.00004 0.00008 -0.00090 0.00075 0.00022 -0.00016 0.00008 0.00003 0.00000 -0.00001 0.00001 0.00006 -0.00013 0.00006 -0.00016 0.00043 -0.00043 -0.00008 0.00007 -0.00003 0.00002 0.00004 -0.00015 0.00013 0.00002 0.00005 -0.00008 0.00002 0.00011 -0.00013 -0.00005 0.00019 -0.00010 -0.00003 0.00002 -0.00003 -0.00015 0.00009 -0.00024 -0.00085 0.00009 -0.00172 -0.00078 -0.00184 -0.00090 0.00004 -0.00008 -0.00103 -0.00108 -0.00109 -0.00094 0.00027 0.00027 0.00041 0.00088 -0.00053 -0.00015 -0.00028 0.00132 0.00007 0.00009 -0.00116 -0.00082 0.00067 0.00197 0.00346 -0.00011 0.00117 -0.00104 0.00024 0.00024 -0.00128 0.00118 -0.00035 0.00135 0.00061 0.00025 -0.00132 -0.00005 0.00023 -0.00008 0.00026 0.00036 -0.00015 -0.00008 0.00009 0.00022 0.00034 0.00038 -0.00012 0.00004 0.00002 -0.00023 -0.00001 0.00003 0.00007 -0.00101 0.00069 0.00053 -0.00026 -0.00008 0.00022 0.00002 -0.00059 -0.00010 0.00018 0.00001 0.00017 -0.00052 0.00057 -0.00078 0.00010 -0.00008 0.00016 0.00006 -0.00003 -0.00006 0.00010 -0.00019 -0.00002 0.00020 -0.00002 0.00018 -0.00016 -0.00019 0.00011 -0.00011 0.00005 0.00010 0.00002 0.00053 0.00100 0.00036 -0.00132 0.00073 -0.00222 -0.00017 -0.00248 -0.00043 0.00074 0.00068 -0.00106 -0.00108 -0.00110 -0.00023 0.00037 0.00012 0.00018 0.00046 -0.00035 -0.00014 -0.00020 0.00123 0.00060 -0.00057 -0.00119 -0.00094 -0.00008 0.00258 0.00344 0.00112 0.00175 -0.00091 -0.00027 -0.00112 -0.00200 0.00090 0.00002 3.61050 3.07991 3.05649 3.47569 3.42442 3.55370 1.88997 2.59791 2.56825 2.59626 2.56710 2.57578 1.92468 1.94044 2.57412 1.92516 1.94107 2.70989 2.71908 2.07592 2.07589 2.08108 1.90795 1.82031 1.71155 2.05717 1.92074 2.00736 1.76069 1.85593 2.03604 2.04887 2.04690 2.09588 2.11961 2.04429 2.10394 2.13446 2.09647 2.10139 2.08277 2.04347 2.08806 2.15162 2.03623 2.07497 2.17192 2.07236 1.98434 2.22629 1.91746 1.91541 1.83680 1.92090 1.93519 1.93645 1.19048 -1.02439 -3.09221 0.87711 -2.34184 2.86748 -0.35147 -1.04201 2.02222 0.00573 3.12746 1.06843 -1.04587 -3.13053 -3.08162 0.05075 -3.10018 0.06435 -3.13889 -0.00857 3.07738 -0.08618 -0.04873 3.10245 2.87836 -0.25364 0.02968 -3.09994 -3.07873 0.07483 2.92909 -0.22233 -0.13597 2.99580 -2.95128 0.17810 0.11356 -3.04025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000322 0.000066 0.003354 0.000816 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.884121e-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 1 1 1 1 2 2 3 6 6 7 7 8 8 8 9 9 9 10 10 14 14 14 3 4 5 10 13 14 19 11 13 12 13 11 15 16 12 17 18 11 12 20 21 22 1.9099 1.6295 1.6173 1.84 1.8122 1.8804 1.0002 1.3746 1.3589 1.374 1.3585 1.363 1.0184 1.0267 1.362 1.0188 1.0271 1.434 1.439 1.0985 1.0985 1.1012 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 3 3 3 4 4 5 13 1 11 12 11 11 15 12 12 17 1 1 11 6 6 8 7 7 9 2 2 6 2 2 2 20 20 21 1 1 1 1 1 1 2 3 6 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 4 5 10 5 10 10 14 19 13 13 15 16 16 17 18 18 11 12 12 8 10 10 9 10 10 6 7 7 20 21 22 21 22 22 109.3753 104.2564 98.034 117.8825 110.0548 115.0007 100.8788 106.3711 116.6623 117.3813 117.2784 120.0754 121.4743 117.0966 120.5911 122.2895 120.1233 120.3914 119.3307 117.0835 119.6407 123.2732 116.6783 118.8883 124.4305 118.7391 113.6836 127.566 109.8732 109.7389 105.247 110.0564 110.8726 110.9491 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 4 5 10 3 3 4 4 5 5 14 14 13 13 13 13 13 11 11 13 13 12 12 15 15 16 16 17 17 18 18 1 1 12 12 1 1 11 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 3 3 3 10 10 10 10 10 10 13 13 14 14 14 11 11 13 13 12 12 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 19 19 19 11 12 11 12 11 12 6 7 20 21 22 8 10 2 7 9 10 2 6 6 10 6 10 7 10 7 10 6 8 6 8 7 9 7 68.1794 -58.7509 -177.1913 50.3303 -134.2192 164.4219 -20.1276 -59.5608 115.8897 0.2858 179.1512 61.2774 -59.8623 -179.303 -176.5507 2.8863 -177.6342 3.6767 -179.8717 -0.4713 176.3287 -4.9264 -2.8623 177.7229 164.9507 -14.4641 1.7546 -177.6089 -176.5457 4.0907 167.7605 -12.839 -7.7381 171.6624 -169.0314 10.3191 6.4549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.2084999999999 AuxInfo=1/0/N:14,10,11,12,13,8,9,6,7,3,4,5,2,1/E:(3,4)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:22SSOO1O1N2N2NNC3C3C3C3CHHHHHHHH/rB:;s1;s1;s1;;;;;s1;s6s8s10;s7s9s10;s2s6s7;s2;s8;s8;s9;s9;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.214456 0.000000 1.634406 6.826133 0.000000 1.455143 6.804014 2.485901 0.000000 1.454004 6.781665 2.503007 2.528737 0.000000 4.016574 2.670168 4.359329 4.956629 4.564067 0.000000 4.016613 2.670176 5.014818 4.334382 4.705834 2.409842 0.000000 3.001369 5.032048 2.660517 4.301466 3.365786 2.364490 4.145557 0.000000 3.001039 5.032215 4.398051 2.637698 3.734909 4.145470 2.364634 4.811156 0.000000 1.748001 4.466455 2.687138 2.595766 2.577882 2.406824 2.407005 2.405995 2.406062 0.000000 2.743884 3.910084 3.056647 3.830129 3.332418 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74092 1.22755 0.97512 1.00624 1.15565 0.40186 1.80030 1.79836 1.79989 0.20812 0.20797 0.20757 0.75613 0.73145 0.74901 0.44091 0.36171 0.29614 0.74105 1.22734 0.97772 1.00749 1.09098 0.81815 1.79062 1.79910 1.80669 0.21177 0.21011 0.20954 0.60437 0.71813 0.80602 0.31097 0.52161 0.80850 1.13232 0.85943 0.93946 0.93950 1.30195 1.14523 1.02369 0.53635 0.43263 0.26134 1.13255 0.85902 0.95889 1.01305 1.19631 1.03915 1.17059 0.43138 0.32568 0.41977 1.13260 0.85897 0.96491 1.01729 1.24959 1.19449 0.94477 0.46307 0.42671 0.25852 1.15966 0.83034 0.88285 0.72061 0.98351 1.07342 0.90996 0.00392 0.10523 0.29472 1.15978 0.83018 0.89728 0.73336 0.95258 1.11242 0.87186 -0.11941 0.15641 0.25930 1.15914 0.83122 0.82465 0.76582 1.03615 0.94206 1.15335 0.22909 0.19162 0.48418 1.15915 0.83118 0.82977 0.73245 1.07709 1.09613 0.96193 0.30912 0.38378 0.19023 1.17401 0.81388 0.73624 0.50138 0.85297 0.95535 0.94001 0.01611 0.08569 0.27710 1.17440 0.81397 0.77969 0.22216 0.90339 0.88362 0.77367 -0.00540 0.04817 0.17877 1.17440 0.81399 0.77670 0.29994 0.89202 0.90468 0.75403 -0.02617 0.15033 0.19277 1.17436 0.81415 0.77475 0.54875 0.91406 0.88372 0.78029 0.04534 0.29644 0.23873 1.17419 0.81436 0.72565 0.81371 0.94332 0.86046 0.93497 0.22255 0.15038 0.22812 0.49252 0.17744 0.49066 0.15955 0.49651 0.19290 0.49074 0.17626 0.46547 0.12324 0.50834 0.21594 0.50761 0.20945 0.50768 0.22915 1.7086 4.8722 -1.4426 5.3609 -103.5761 -98.1021 -94.2264 8.8578 9.6745 -2.0553 -4.9412 0.5328 4.4084 8.8578 9.6745 -2.0553 63.7485 52.4642 -13.9820 -23.4534 25.7869 -0.4340 -16.0598 -1.7442 3.2746 12.0269 -3532.3861 -937.3848 -232.5665 129.2651 106.5897 77.4298 6.8545 62.6337 -22.4433 -792.4344 -654.7343 -186.7085 -20.2483 -9.5638 8.5787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.2084999999999 AuxInfo=1/0/N:14,10,11,12,13,8,9,6,7,3,4,5,2,1/E:(3,4)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:22SSOO1O1N2N2NNC3C3C3C3CHHHHHHHH/rB:;s1;s1;s1;;;;;s1;s6s8s10;s7s9s10;s2s6s7;s2;s8;s8;s9;s9;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.320737 0.000000 1.909878 7.031616 0.000000 1.629498 7.085879 2.892721 0.000000 1.617294 7.004713 2.790089 2.781335 0.000000 4.111119 2.738325 4.513799 5.272475 4.730504 0.000000 4.113118 2.665919 5.146678 4.549890 5.084173 2.437816 0.000000 3.152318 5.071358 2.828184 4.668992 3.501470 2.335246 4.168192 0.000000 3.183042 4.983459 4.561253 2.780369 4.378661 4.183827 2.328746 4.923913 0.000000 1.839955 4.503474 2.831136 2.845519 2.918279 2.428103 2.422560 2.461455 2.478289 0.000000 2.844315 4.004972 3.179543 4.154951 3.516069 1.374616 2.809003 1.362994 3.754488 1.434003 0.000000 2.852213 3.958878 4.053127 3.176842 3.981215 2.824196 1.373959 3.746240 1.361966 1.439000 2.479662 0.000000 4.520130 1.812151 5.259980 5.344345 5.296935 1.358866 1.358492 3.560209 3.561680 2.694482 2.326472 2.334549 0.000000 6.977302 1.880415 7.353217 8.052399 7.454040 2.895516 4.112277 4.883852 6.399478 5.241360 4.252172 5.175247 2.847120 0.000000 4.162009 5.065111 3.724421 5.686254 4.367526 2.476740 4.697451 1.018377 5.775585 3.357261 2.041364 4.519267 3.826933 4.500703 0.000000 2.773216 5.993073 1.986151 4.275155 3.119039 3.264046 4.779614 1.026656 5.093464 2.694819 2.077087 4.096388 4.384380 5.892452 1.784064 0.000000 4.195629 4.934121 5.559255 3.691172 5.325632 4.700740 2.464080 5.768537 1.018814 3.369013 4.517785 2.038873 3.816356 6.548522 6.555629 6.024409 0.000000 2.774138 5.938472 4.176088 1.922395 4.010465 4.820713 3.273219 5.112418 1.027150 2.716222 4.125812 2.081791 4.407529 7.253235 6.051694 5.078193 1.791944 0.000000 2.392656 8.003174 1.000175 3.106955 2.919878 5.468447 6.056470 3.647812 5.242222 3.705396 4.114263 4.890468 6.221097 8.308883 4.488065 2.705798 6.246940 4.704594 0.000000 6.722812 2.479346 7.164054 7.926045 6.968114 2.802175 4.328288 4.541092 6.505461 5.113666 4.044360 5.235368 3.034084 1.098532 4.098287 5.567647 6.751889 7.297351 8.070095 0.000000 6.852056 2.477487 6.949087 7.961367 7.439968 2.775814 4.307686 4.503192 6.502108 5.150184 4.041179 5.238876 3.018971 1.098502 4.038511 5.467723 6.740286 7.291494 7.909520 1.800325 0.000000 8.052886 2.416154 8.447619 9.084994 8.517765 3.987461 4.959685 5.971165 7.282941 6.299028 5.349847 6.123219 3.793051 1.101227 5.539261 6.980577 7.325712 8.182654 9.406530 1.811493 1.812301 0.000000 1.0973970 0.3166696 0.2634010 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= 167 167 167 167 167 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 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= 5886 NPrTT= 29236 LenC2= 5227 LenP2D= 16853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.84D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 164 164 164 164 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1434.33569576369 -1434.02094972663 0.314746037060 -1434.65441316775 -0.633463441117 -1434.78802330989 -0.133610142138 -1434.89847994647 -0.110456636584 -1434.92331288994 -0.024832943467 -1434.92575291465 -0.002440024708 -1434.92605550865 -0.000302594001 -1434.92614940055 -0.000093891897 -1434.92615105414 -0.000001653596 -1434.92615344589 -0.000002391749 -1434.92614429298 0.000009152907 -1434.92614443691 -0.000000143926 -1434.92614441649 0.000000020420 -1434.92614462926 -0.000000212770 -1434.92614463616 -0.000000006896 -1434.92614463650 -0.000000000339 -1434.92614463651 -0.000000000013 -1434.92614463653 -0.000000000021 -1434.92614464 19 1.432216564703e+03 -5.796914906920e+03 1.724399771716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.72200745e-01 1.91688677e+00 -5.67553888e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 8 8 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 0.077362292 0.007054383 -0.032809459 0.011248973 -0.029929243 -0.006651438 -0.023213774 0.069072718 -0.040403681 -0.082636242 -0.129445580 -0.069292975 -0.041701821 0.052548635 0.151432072 -0.000634988 0.009465252 -0.001489731 0.001115354 -0.009483678 -0.001494939 0.025445345 -0.019354386 0.003664528 0.007668320 -0.014865911 0.003394274 0.033154414 -0.001658460 -0.008896974 -0.009886473 0.077503161 0.004011986 -0.007915348 -0.040982308 -0.000134715 0.015600260 0.007496295 -0.002061575 0.003142472 0.022225146 0.004196497 0.006130275 0.004080978 0.000390277 -0.008269595 0.004194214 -0.001564075 -0.003525950 -0.004263578 0.006199856 -0.003662158 -0.004420377 -0.004226956 0.000031104 0.000677932 -0.005772092 -0.002573730 0.000893045 0.003894344 -0.002106932 0.004144887 -0.000841481 0.005228202 -0.004953122 -0.001543742 0.151432072 0.035401549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1435.06538387686 -1435.06543038522 -0.000046508355 -1435.06538229501 0.000048090213 -1435.06543468740 -0.000052392395 -1435.06543741314 -0.000002725736 -1435.06543749084 -0.000000077702 -1435.06543758687 -0.000000096036 -1435.06543758895 -0.000000002080 -1435.06543758914 -0.000000000183 -1435.06543758919 -0.000000000052 -1435.06543758916 0.000000000035 -1435.06543759 11 1.430216431142e+03 -5.697619718949e+03 1.676810721817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 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 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 -88.335116 -88.106844 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-0.00020 0.00002 -0.00013 -0.00054 0.00064 0.00062 0.00710 0.00303 -0.00066 0.00213 0.00149 -0.00138 0.00163 0.00059 -0.02164 -0.00718 -0.01352 -0.00227 -0.01065 0.00792 -0.00085 0.00052 0.00328 0.00237 -0.08163 0.01398 0.00358 0.19555 0.00610 -0.00408 -0.02522 -0.00421 0.00028 -0.00379 -0.00831 0.01686 0.00185 0.00474 0.00843 0.06955 0.00501 0.00698 0.01932 0.01331 -0.00497 0.00409 -0.03352 -0.02029 -0.17026 0.05853 0.09666 0.06566 -0.11575 -0.97908 0.19170 0.12237 -0.10806 0.22001 1.72618 -0.81699 0.16957 0.18073 0.03847 -0.22675 0.12889 0.01774 -0.14691 -0.09641 -0.90574 0.04404 0.01262 -0.35912 -0.85473 -0.44920 -0.69779 -0.33960 -0.38911 -0.31339 0.34691 -0.03283 -0.27699 -0.55683 0.03949 0.22338 -0.05648 0.02661 0.41243 -0.02274 0.02340 -0.05317 -0.18801 -0.05254 0.00910 -0.02200 0.32215 0.35616 -0.22559 0.29070 -0.60301 0.35353 -0.48759 0.32565 -0.23657 -0.08638 -0.45507 0.23025 -0.47928 0.14732 -0.10831 -0.75101 -0.57604 0.08534 -0.64053 -0.42724 0.85012 -0.13687 -0.04939 -0.61342 -0.42722 1.81047 -0.39940 -0.80413 -1.61944 0.11418 -0.14774 -0.28234 -0.00739 0.32620 -0.33961 -0.03203 -0.00160 0.00252 -0.00735 -0.00312 0.03053 0.00784 -0.00200 0.07378 -0.01101 0.00575 -0.06549 -0.10666 -0.00705 -0.00512 -0.02661 0.01446 0.04424 0.00114 0.00358 0.00038 -0.00029 0.01462 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74108 1.22731 0.97849 1.00462 1.15262 0.60105 1.79762 1.79586 1.79605 0.20898 0.20917 0.20919 0.70811 0.68243 0.68489 0.48028 0.38517 0.39972 0.74108 1.22729 0.97840 1.00719 1.09440 0.83126 1.79014 1.79500 1.80951 0.21195 0.21108 0.20936 0.59563 0.66069 0.83815 0.33918 0.47422 0.90023 1.13262 0.85926 0.95950 0.95851 1.06913 1.13158 1.14365 0.36536 0.47351 0.49491 1.13284 0.85891 0.97888 1.01335 1.16223 0.91649 1.18868 0.47197 0.32621 0.48337 1.13290 0.85884 0.98553 1.01480 1.21092 1.12552 0.91272 0.47887 0.43661 0.32333 1.15965 0.83040 0.87753 0.73250 0.96698 1.04710 0.94565 0.03453 0.10910 0.32069 1.15967 0.83041 0.88047 0.72869 0.91738 1.09371 0.94498 -0.06685 0.22551 0.30852 1.15907 0.83128 0.82273 0.75211 1.03510 0.95619 1.16246 0.23348 0.18222 0.48238 1.15907 0.83128 0.82281 0.75370 1.02370 0.96280 1.16692 0.21583 0.19671 0.49655 1.17419 0.81407 0.72611 0.62175 0.74112 0.90885 0.99909 -0.03563 0.06740 0.32035 1.17445 0.81407 0.78335 0.20152 0.88815 0.88333 0.76772 -0.00911 0.02355 0.15971 1.17446 0.81405 0.78272 0.21855 0.87774 0.88994 0.76945 -0.02655 0.05714 0.16709 1.17443 0.81425 0.77373 0.53354 0.89393 0.87603 0.77523 0.03661 0.26305 0.23510 1.17428 0.81432 0.72782 0.81209 0.92483 0.80239 0.96560 0.20988 0.13454 0.25889 0.48687 0.17805 0.47046 0.15451 0.48504 0.17176 0.46844 0.14952 0.47350 0.14429 0.50565 0.21537 0.50538 0.21563 0.50580 0.24908 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 S S O O O N N N N C C C C C H H H H H H H H 0.937379 0.285230 -0.588028 -0.532932 -0.480045 -0.024134 -0.022500 -0.617032 -0.629395 -0.337294 0.313267 0.275406 -0.375898 -0.824660 0.335075 0.375022 0.343206 0.382042 0.382208 0.278984 0.278983 0.245117 0.00000 4.78087276e-01 9.58925880e-01 -5.82876856e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2152 2.4373 -1.4815 3.1004 -96.6849 -82.2807 -104.1796 4.2148 7.3927 -2.6434 -2.3032 12.1010 -9.7979 4.2148 7.3927 -2.6434 21.4302 3.3259 -35.6666 -28.5631 56.8750 -30.5896 0.2976 -1.8892 -20.7379 15.9551 -3513.1230 -801.0480 -294.7780 40.3702 24.0887 95.4722 -2.6213 -119.4708 7.1010 -799.5576 -717.0687 -238.2347 -38.2042 -21.3912 37.6971 0 -1435.0654376 6.911E-9 1.222E-4 -1.7123475,8.9968283,-7.2844808,3.1336075,5.4962661,-1.9652663 C01 [X(C5H8N4O3S2)] 0.4780873 0.9589259 -0.5828769 @ 0.000612086 0.000181738 0.000056433 -0.000011759 -0.000016422 0.000005348 -0.000132062 0.000042109 -0.000148315 -0.000173166 -0.000247088 -0.000103671 -0.000050744 -0.000000644 0.000124343 0.000036090 0.000142147 -0.000001929 -0.000054525 0.000053347 -0.000030107 0.000034636 -0.000076792 0.000060484 0.000054056 -0.000222400 0.000076152 -0.000340136 -0.000114741 0.000162476 -0.000043426 0.000025243 -0.000066104 0.000040037 0.000232028 -0.000061078 0.000069464 -0.000225733 0.000032066 -0.000004687 0.000044536 0.000003485 0.000047531 0.000077460 -0.000013911 -0.000111788 0.000046676 -0.000031391 -0.000048239 0.000009311 -0.000000903 0.000004867 0.000039550 -0.000048766 0.000062015 0.000002755 -0.000014010 -0.000010745 -0.000003305 0.000002568 0.000001957 0.000016091 -0.000005423 0.000018538 -0.000005864 0.000002251 228.2084999999999 AuxInfo=1/0/N:14,10,11,12,13,8,9,6,7,3,4,5,2,1/E:(3,4)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:22SSOO1O1N2N2NNC3C3C3C3CHHHHHHHH/rB:;s1;s1;s1;;;;;s1;s6s8s10;s7s9s10;s2s6s7;s2;s8;s8;s9;s9;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000096283 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C5H8N4O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.2084999999999 0 1 AuxInfo=1/0/N:14,10,11,12,13,8,9,6,7,3,4,5,2,1/E:(3,4)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:22SSOO1O1N2N2NNC3C3C3C3CHHHHHHHH/rB:;s1;s1;s1;;;;;s1;s6s8s10;s7s9s10;s2s6s7;s2;s8;s8;s9;s9;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4766.inp" -scrdir="/scratch/" chk=000096283-Freq.chk nprocshared=4 mem=3GB #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 000096283 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 16 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 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 (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| 0.000662 0.000134 0.015304 0.003645 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.992590e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1155.5271791397 172 392 172 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 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 0 228.2084999999999 AuxInfo=1/0/N:14,10,11,12,13,8,9,6,7,3,4,5,2,1/E:(3,4)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:22SSOO1O1N2N2NNC3C3C3C3CHHHHHHHH/rB:;s1;s1;s1;;;;;s1;s6s8s10;s7s9s10;s2s6s7;s2;s8;s8;s9;s9;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.320736 0.000000 1.909878 7.031616 0.000000 1.629498 7.085879 2.892721 0.000000 1.617294 7.004712 2.790089 2.781335 0.000000 4.111118 2.738325 4.513798 5.272475 4.730504 0.000000 4.113118 2.665918 5.146677 4.549890 5.084173 2.437815 0.000000 3.152317 5.071358 2.828184 4.668992 3.501470 2.335246 4.168191 0.000000 3.183041 4.983459 4.561252 2.780368 4.378661 4.183827 2.328746 4.923912 0.000000 1.839955 4.503474 2.831136 2.845519 2.918279 2.428103 2.422560 2.461454 2.478289 0.000000 2.844314 4.004972 3.179542 4.154951 3.516069 1.374616 2.809002 1.362994 3.754487 1.434003 0.000000 2.852213 3.958877 4.053126 3.176842 3.981215 2.824196 1.373959 3.746240 1.361966 1.439000 2.479662 0.000000 4.520129 1.812151 5.259979 5.344345 5.296935 1.358865 1.358492 3.560208 3.561681 2.694482 2.326471 2.334549 0.000000 6.977301 1.880415 7.353216 8.052399 7.454040 2.895517 4.112276 4.883852 6.399478 5.241360 4.252172 5.175247 2.847120 0.000000 4.162009 5.065110 3.724421 5.686254 4.367526 2.476739 4.697451 1.018378 5.775585 3.357261 2.041363 4.519267 3.826932 4.500702 0.000000 2.773217 5.993073 1.986151 4.275155 3.119040 3.264046 4.779614 1.026656 5.093465 2.694820 2.077087 4.096389 4.384380 5.892452 1.784065 0.000000 4.195629 4.934120 5.559254 3.691173 5.325633 4.700740 2.464080 5.768537 1.018814 3.369014 4.517785 2.038873 3.816356 6.548522 6.555629 6.024410 0.000000 2.774138 5.938472 4.176088 1.922395 4.010466 4.820712 3.273219 5.112417 1.027149 2.716222 4.125812 2.081791 4.407529 7.253235 6.051694 5.078194 1.791944 0.000000 2.392657 8.003174 1.000176 3.106955 2.919878 5.468447 6.056471 3.647812 5.242222 3.705396 4.114263 4.890469 6.221097 8.308884 4.488066 2.705798 6.246940 4.704595 0.000000 6.722812 2.479346 7.164053 7.926045 6.968115 2.802175 4.328288 4.541092 6.505461 5.113667 4.044361 5.235369 3.034084 1.098531 4.098286 5.567647 6.751889 7.297351 8.070096 0.000000 6.852056 2.477487 6.949086 7.961367 7.439968 2.775815 4.307686 4.503193 6.502109 5.150184 4.041180 5.238876 3.018970 1.098502 4.038511 5.467724 6.740286 7.291494 7.909521 1.800325 0.000000 8.052886 2.416155 8.447619 9.084994 8.517765 3.987461 4.959685 5.971165 7.282942 6.299028 5.349848 6.123219 3.793052 1.101227 5.539260 6.980578 7.325712 8.182654 9.406531 1.811493 1.812301 0.000000 C5H8N4O3S2 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 0 228.2084999999999 AuxInfo=1/0/N:14,10,11,12,13,8,9,6,7,3,4,5,2,1/E:(3,4)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,11.1,12.1/rA:22SSOO1O1N2N2NNC3C3C3C3CHHHHHHHH/rB:;s1;s1;s1;;;;;s1;s6s8s10;s7s9s10;s2s6s7;s2;s8;s8;s9;s9;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0973971 0.3166696 0.2634010 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= 5886 NPrTT= 29236 LenC2= 5227 LenP2D= 16853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.84D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 165 165 165 165 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1434.43730438649 -1434.59563177829 -0.158327391802 -1434.01576590564 0.579865872651 -1434.03393702115 -0.018171115512 -1434.89071944466 -0.856782423505 -1434.45396010579 0.436759338867 -1434.94198169715 -0.488021591359 -1434.78795876385 0.154022933304 -1435.05460350499 -0.266644741145 -1435.06474106968 -0.010137564692 -1435.06533378489 -0.000592715202 -1435.06538487709 -0.000051092199 -1435.06539398206 -0.000009104976 -1435.06543516049 -0.000041178426 -1435.06543487720 0.000000283283 -1435.06543513267 -0.000000255466 -1435.06543537636 -0.000000243690 -1435.06543549180 -0.000000115439 -1435.06543549865 -0.000000006852 -1435.06543549970 -0.000000001046 -1435.06543549980 -0.000000000107 -1435.06543549981 -0.000000000005 -1435.06543550 22 1.430216511643e+03 -5.697620084118e+03 1.676810957836e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 402653184 MDV= 291858614 LenX= 291858614 LenY= 291828589 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= 14878 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280429. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.81D-15 1.45D-09 XBig12= 6.72D+02 1.30D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.81D-15 1.45D-09 XBig12= 2.51D+02 2.59D+00. 66 vectors produced by pass 2 Test12= 9.81D-15 1.45D-09 XBig12= 1.57D+00 2.02D-01. 66 vectors produced by pass 3 Test12= 9.81D-15 1.45D-09 XBig12= 1.33D-03 3.95D-03. 58 vectors produced by pass 4 Test12= 9.81D-15 1.45D-09 XBig12= 3.54D-07 1.04D-04. 14 vectors produced by pass 5 Test12= 9.81D-15 1.45D-09 XBig12= 3.85D-11 7.92D-07. 3 vectors produced by pass 6 Test12= 9.81D-15 1.45D-09 XBig12= 5.85D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 5.76D-15 Solved reduced A of dimension 339 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.046 1.852 153.048 -2.087 -1.124 76.421 446.706 2.998 391.162 -1.615 -13.222 180.795 (Enter /mnt/data/applications/G09/g09/l716.exe) PT889.800S 2017-06-29T12:17:09.000+02:00 -88.33511 -88.10684 -18.81396 -18.80025 -18.79727 -14.03928 -14.03649 -14.01849 -14.01591 -10.02891 -10.02878 -10.01195 -9.97267 -9.92617 -7.92529 -7.70795 -5.94488 -5.94355 -5.94291 -5.73122 -5.72553 -5.71774 -1.01465 -0.94524 -0.92950 -0.91305 -0.89653 -0.86295 -0.80680 -0.76298 -0.73276 -0.66647 -0.62279 -0.61511 -0.57871 -0.55209 -0.51713 -0.50122 -0.48074 -0.47389 -0.47238 -0.44669 -0.42872 -0.41794 -0.40891 -0.38875 -0.38654 -0.36481 -0.35750 -0.32626 -0.30862 -0.30011 -0.29385 -0.29026 -0.27515 -0.26289 -0.26095 -0.23547 -0.23053 -0.22886 -0.21347 -0.13999 -0.09688 -0.06122 -0.05612 -0.02147 -0.00279 0.00205 0.02631 0.03515 0.06243 0.07386 0.07888 0.11255 0.12439 0.13349 0.15957 0.16024 0.16524 0.19567 0.21105 0.21740 0.22977 0.24534 0.24947 0.25180 0.26266 0.28207 0.30919 0.31872 0.32194 0.32885 0.33621 0.35341 0.36988 0.38598 0.40366 0.40776 0.41222 0.42641 0.44365 0.45927 0.48768 0.49076 0.50904 0.51334 0.52185 0.53998 0.56392 0.57954 0.58556 0.60524 0.60588 0.61974 0.64332 0.65178 0.66039 0.68483 0.69437 0.72324 0.73348 0.75811 0.77169 0.79004 0.80001 0.81366 0.82580 0.84366 0.86771 0.89096 0.89139 0.94079 0.95276 0.99059 1.00682 1.02977 1.06135 1.06455 1.07277 1.08809 1.11465 1.13196 1.19636 1.30686 1.32198 1.34731 1.39257 1.45200 1.51932 1.58791 5.02107 5.04202 5.07650 5.10803 5.11825 5.18888 7.30347 7.42957 22.31452 22.43580 22.53023 22.54611 22.65603 31.44435 31.46018 31.51662 31.55007 41.34730 41.39672 41.43956 191.53471 191.68629 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 S S O O O N N N N C C C C C H H H H H H H H 0.937206 0.285145 -0.588002 -0.532923 -0.480024 -0.024187 -0.022598 -0.617068 -0.629383 -0.337076 0.313322 0.275385 -0.375788 -0.824653 0.335081 0.375027 0.343205 0.382053 0.382209 0.278976 0.278975 0.245118 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 S S O O O N N N N C C C C C 0.937206 0.285145 -0.205792 -0.532923 -0.480024 -0.024187 -0.022598 0.093040 0.095875 -0.337076 0.313322 0.275385 -0.375788 -0.021584 0.00000 -3.87732786e-01 -9.85698634e-01 -6.04629514e-01 2.30046161e+02 1.85206783e+00 1.53048492e+02 -2.08727613e+00 -1.12441743e+00 7.64211463e+01 -7.9854 -5.0075 0.0008 0.0020 0.0027 3.6864 48.5803 49.9699 82.4208 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.5445 49.9631 82.4159 118.4390 132.2349 153.5956 177.0860 185.8121 203.6127 215.5701 230.2114 253.0707 301.9738 306.8226 335.0587 343.1234 354.5330 398.8557 478.9020 509.9114 520.1280 543.0454 562.7544 579.2774 583.4048 647.7497 660.4621 663.7251 688.6200 702.8266 759.1075 812.3959 891.7743 934.2964 944.6351 980.9395 988.6070 1009.1968 1030.7893 1057.8031 1153.7499 1286.1180 1321.1815 1347.0112 1405.2053 1436.0554 1452.1545 1469.5843 1513.2447 1552.1948 1619.3908 1631.9244 3025.0877 3148.7833 3158.1571 3406.7119 3419.9352 3493.2757 3636.3082 3641.2312 6.3846 7.8581 4.0209 1.0800 4.7586 6.5429 5.9871 3.9812 8.1039 5.7032 8.6646 7.1924 4.8513 3.3431 2.1690 5.8969 3.4726 10.7592 7.5690 9.3481 9.5433 3.3016 1.2848 2.6370 1.6066 8.3682 3.2311 5.1988 1.3896 1.2300 9.1634 11.9364 5.7969 9.6722 10.1803 1.1816 1.3963 1.2923 2.8592 2.0666 2.3971 4.3299 4.7804 1.1907 6.0463 1.0526 1.0647 4.3203 3.2692 2.5976 1.7675 1.4378 1.0283 1.1039 1.1058 1.0556 1.0552 1.0663 1.0961 1.0962 0.0089 0.0116 0.0161 0.0089 0.0490 0.0909 0.1106 0.0810 0.1980 0.1562 0.2706 0.2714 0.2606 0.1854 0.1435 0.4090 0.2572 1.0085 1.0228 1.4321 1.5211 0.5736 0.2397 0.5213 0.3222 2.0687 0.8304 1.3494 0.3882 0.3580 3.1111 4.6415 2.7162 4.9744 5.3523 0.6699 0.8040 0.7755 1.7899 1.3625 1.8800 4.2197 4.9163 1.2729 7.0342 1.2790 1.3228 5.4974 4.4107 3.6874 2.7310 2.2560 5.5441 6.4485 6.4981 7.2178 7.2717 7.6665 8.5395 8.5632 0.1162 0.2578 3.3271 0.2662 2.3626 3.2792 1.1300 24.2689 0.7914 7.8970 1.2048 10.0337 5.6469 29.0059 37.8362 6.2477 23.9314 72.2675 30.7038 47.0436 123.4726 3.7586 18.2004 38.9993 152.1346 29.0056 15.1387 4.7981 137.1124 84.8526 66.1379 103.1334 38.8123 51.5291 107.9374 6.6578 20.2855 70.1448 6.3173 54.7422 0.8211 233.4388 54.7346 10.6493 28.4836 14.8209 46.6227 480.1565 137.7156 162.5724 654.9397 225.7661 21.2295 10.1527 10.8563 81.0537 149.9026 52.2257 104.2007 78.5627 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