Gaussian 09 GINC-KIMIK2022 CBGUSER 000299872 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 236.14599999999984 0 1 AuxInfo=1/0/N:17,18,11,10,12,14,9,13,16,15,6,4,5,7,8,3,2,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,12.2,13.2,14.2,17.1/rA:34OO1NN2N2NN2NCCCCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s3;s9;s10;s1s11;s3;s3s4;s4s5s13;s2s6s13;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s6;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13498.inp" -scrdir="/scratch/" chk=000299872.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299872 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 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 17 17 17 18 18 18 9 12 16 9 13 14 14 15 7 15 16 27 28 8 17 18 10 19 11 20 21 12 22 23 24 25 15 16 26 29 30 31 32 33 34 1.4265 1.4601 1.2322 1.4984 1.4146 1.3926 1.361 1.398 1.2823 1.4169 1.3854 1.01 1.0072 1.3272 1.4864 1.4858 1.538 1.1201 1.5353 1.1074 1.1055 1.5329 1.1049 1.1041 1.1009 1.1022 1.4188 1.4679 1.0825 1.1084 1.1036 1.1023 1.1003 1.1069 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 9 9 9 13 14 7 16 16 27 5 7 7 17 1 1 1 3 3 10 9 9 9 11 11 20 10 10 10 12 12 22 1 1 1 11 11 24 3 3 15 3 3 4 4 4 5 2 2 6 8 8 8 29 29 30 8 8 8 32 32 33 1 3 3 3 4 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 12 13 14 14 15 15 27 28 28 8 17 18 18 3 10 19 10 19 19 11 20 21 20 21 21 12 22 23 22 23 23 11 24 25 24 25 25 15 16 16 4 26 26 5 13 13 6 13 13 29 30 31 30 31 31 32 33 34 33 34 34 110.653 124.8951 127.6912 107.4102 106.3371 117.8056 122.9045 119.3686 117.6985 117.8641 114.0905 124.8358 116.2145 106.3675 107.805 106.4582 111.891 108.5595 115.2519 105.5745 109.6109 112.3014 111.9879 112.375 105.0996 105.6686 111.054 111.1592 111.29 111.5794 106.1876 107.8304 106.2264 103.8355 113.6839 114.0285 110.4119 105.4015 121.2538 133.338 111.0106 123.6017 125.3729 127.2389 109.8402 122.8931 119.2481 122.6982 118.0519 110.8438 108.8793 112.0658 107.5685 108.0062 109.3674 110.2377 109.5965 112.2903 107.7835 109.0075 107.7933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 12 12 12 9 9 9 13 13 13 14 14 14 9 9 14 14 9 9 13 13 15 15 14 14 15 7 7 27 27 28 28 5 5 7 7 7 18 18 18 7 7 7 17 17 17 1 1 1 3 3 3 19 19 19 9 9 9 20 20 20 21 21 21 10 10 10 22 22 22 23 23 23 3 3 16 16 3 3 15 15 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 9 9 9 12 12 12 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 15 15 7 15 15 16 16 16 16 8 8 17 17 17 17 17 17 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 3 10 19 11 24 25 1 10 19 1 10 19 15 16 15 16 4 26 4 26 3 26 5 13 8 4 13 2 13 2 13 17 18 29 30 31 29 30 31 32 33 34 32 33 34 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 1 24 25 1 24 25 1 24 25 4 5 4 5 2 6 2 6 104.3226 -15.8406 -140.0402 9.8619 -112.3514 131.1764 163.8503 -78.6676 49.6397 -16.924 100.5581 -131.1346 179.5372 -1.2857 0.1793 179.3564 -179.4668 1.8673 -0.1323 -178.7982 0.0262 178.6635 178.2038 0.0911 -170.11 15.0488 -167.0655 -179.6588 0.8113 -1.6438 178.8263 -162.7723 -8.5221 -20.9991 -139.1342 99.7478 -177.5792 64.2858 -56.8322 167.6713 49.1957 -70.5737 -38.5648 -157.0405 83.1901 15.3213 -105.471 138.1035 -101.2955 137.9122 21.4867 134.0387 13.2464 -103.1791 -9.1599 111.6407 -130.3693 110.0689 -129.1304 -11.1405 -131.8952 -11.0945 106.8954 0.1819 117.6734 -114.5538 -120.4649 -2.9734 124.7993 121.1185 -121.39 6.3827 -0.1686 -178.3793 -179.2014 2.5879 -1.8337 177.6789 177.0755 -3.4119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8596 LenP2D= 27765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.55D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00281 0.00371 0.00551 0.00603 0.00676 0.01118 0.01224 0.01440 0.01532 0.01781 0.01875 0.01934 0.02006 0.02276 0.02734 0.03099 0.03766 0.04671 0.04905 0.05048 0.05193 0.05586 0.05772 0.05844 0.06500 0.06673 0.06766 0.06814 0.07130 0.07257 0.07395 0.07434 0.07572 0.08167 0.09651 0.11014 0.11367 0.14558 0.15793 0.15950 0.15994 0.16002 0.16010 0.16016 0.16077 0.16117 0.16410 0.19512 0.21421 0.22868 0.24218 0.24779 0.24900 0.24994 0.25280 0.25332 0.26087 0.26332 0.27002 0.27832 0.28718 0.31621 0.31750 0.31821 0.32741 0.32800 0.32920 0.33112 0.33140 0.33225 0.33276 0.33382 0.33431 0.33463 0.33535 0.33635 0.33713 0.34053 0.34578 0.35716 0.36591 0.37811 0.39405 0.41587 0.43546 0.44523 0.45096 0.46173 0.46593 0.48313 0.50995 0.56807 0.63635 0.70700 0.86758 RFO step: Lambda=-2.53342963D-07. 1 2 3 0.00184840 0.00000233 0.00000000 0.00000166 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.75942 2.83253 2.42063 2.83715 2.65819 2.62388 2.55355 2.64524 2.49415 2.66126 2.60820 1.95468 1.92418 2.56643 2.77070 2.78021 2.91931 2.07589 2.92672 2.08696 2.07686 2.91445 2.08749 2.08354 2.08571 2.09041 2.68618 2.79544 2.05112 2.07885 2.09070 2.09119 2.08066 2.09108 2.09135 1.90605 2.21940 2.19551 1.86827 1.82738 2.00312 2.06656 2.06364 2.15280 1.97702 2.01569 2.14676 2.12064 1.88265 1.85205 1.91489 1.96024 1.87758 1.97443 1.79459 1.89054 1.95446 1.93730 1.99863 1.88552 1.78456 1.92815 1.96476 1.93480 1.95952 1.89127 1.84828 1.87578 1.87721 1.99153 1.95574 1.90923 1.82995 2.16488 2.28807 1.96536 2.12827 2.18871 2.22202 1.93380 2.12733 2.14976 2.14514 1.98828 1.87714 1.93821 1.93952 1.90665 1.90530 1.89659 1.89729 1.93072 1.93046 1.91252 1.91263 1.88018 1.87352 -0.23057 -2.36921 -0.18196 -2.31712 1.91201 2.91135 -1.33703 0.84681 -0.23275 1.80206 -2.29729 3.13465 -0.03020 -0.00482 3.11351 -3.13379 0.04967 0.00571 -3.09401 -0.00395 3.09405 -3.13209 0.00070 3.13641 -0.02431 3.12698 -3.13462 0.00492 -0.01282 3.12673 -3.13434 -0.00798 -0.01893 -2.10425 2.06552 3.13765 1.05232 -1.06109 -3.13654 1.04595 -1.03586 -0.01108 -2.11178 2.08960 0.54714 -1.50448 2.70120 -1.50593 2.72563 0.64813 2.64757 0.59595 -1.48155 -0.63915 1.42086 -2.74542 1.37910 -2.84408 -0.72717 -2.76349 -0.70348 1.41342 0.51268 2.57219 -1.52915 -1.54259 0.51692 2.69877 2.62257 -1.60110 0.58075 0.00262 3.13596 -3.11339 0.01995 0.01591 -3.12364 3.12767 -0.01188 0.00003 -0.00003 -0.00003 0.00003 0.00003 -0.00001 0.00005 0.00003 0.00004 0.00005 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00011 -0.00006 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00004 -0.00001 0.00006 0.00001 0.00002 -0.00003 0.00007 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00005 0.00007 -0.00013 0.00000 -0.00001 0.00000 0.00009 -0.00001 -0.00008 0.00004 0.00006 -0.00010 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00004 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00004 -0.00004 0.00003 0.00000 0.00005 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 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0.00088 0.00085 0.00073 0.00071 0.00067 0.00077 0.00075 0.00071 -0.00203 -0.00177 -0.00212 -0.00219 -0.00193 -0.00227 -0.00209 -0.00183 -0.00218 0.00072 0.00016 0.00076 0.00019 0.00056 0.00031 0.00052 0.00026 2.75950 2.83227 2.42061 2.83710 2.65826 2.62386 2.55355 2.64527 2.49411 2.66135 2.60824 1.95456 1.92419 2.56648 2.77074 2.78018 2.91938 2.07581 2.92666 2.08695 2.07684 2.91482 2.08748 2.08351 2.08579 2.09033 2.68607 2.79536 2.05113 2.07883 2.09076 2.09114 2.08067 2.09109 2.09131 1.90614 2.21943 2.19555 1.86819 1.82745 2.00320 2.06668 2.06364 2.15269 1.97747 2.01573 2.14687 2.12050 1.88285 1.85198 1.91459 1.96032 1.87755 1.97455 1.79463 1.89041 1.95455 1.93722 1.99863 1.88560 1.78486 1.92821 1.96456 1.93461 1.95950 1.89131 1.84853 1.87617 1.87701 1.99084 1.95608 1.90917 1.83006 2.16493 2.28790 1.96535 2.12833 2.18869 2.22206 1.93370 2.12739 2.14987 2.14533 1.98798 1.87710 1.93841 1.93936 1.90658 1.90538 1.89658 1.89720 1.93080 1.93041 1.91252 1.91266 1.88021 1.87172 -0.23253 -2.37110 -0.17941 -2.31411 1.91498 2.91223 -1.33607 0.84795 -0.23156 1.80333 -2.29583 3.13382 -0.03107 -0.00592 3.11238 -3.13289 0.04997 0.00688 -3.09344 -0.00465 3.09398 -3.13153 0.00066 3.13640 -0.02554 3.12641 -3.13473 0.00507 -0.01268 3.12712 -3.13578 -0.00761 -0.01566 -2.10100 2.06876 3.13914 1.05380 -1.05963 -3.13612 1.04637 -1.03549 -0.00874 -2.10943 2.09189 0.54776 -1.50372 2.70189 -1.50555 2.72615 0.64858 2.64784 0.59636 -1.48121 -0.63824 1.42175 -2.74457 1.37983 -2.84337 -0.72650 -2.76272 -0.70274 1.41413 0.51064 2.57042 -1.53126 -1.54478 0.51499 2.69650 2.62048 -1.60293 0.57857 0.00334 3.13612 -3.11264 0.02014 0.01648 -3.12333 3.12819 -0.01162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000026 0.008160 0.001849 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.467314e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 17 17 17 18 18 18 9 12 16 9 13 14 14 15 7 15 16 27 28 8 17 18 10 19 11 20 21 12 22 23 24 25 15 16 26 29 30 31 32 33 34 1.4602 1.4989 1.2809 1.5014 1.4067 1.3885 1.3513 1.3998 1.3198 1.4083 1.3802 1.0344 1.0182 1.3581 1.4662 1.4712 1.5448 1.0985 1.5488 1.1044 1.099 1.5423 1.1047 1.1026 1.1037 1.1062 1.4215 1.4793 1.0854 1.1001 1.1064 1.1066 1.101 1.1066 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 9 9 9 13 14 7 16 16 27 5 7 7 17 1 1 1 3 3 10 9 9 9 11 11 20 10 10 10 12 12 22 1 1 1 11 11 24 3 3 15 3 3 4 4 4 5 2 2 6 8 8 8 29 29 30 8 8 8 32 32 33 1 3 3 3 4 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 12 13 14 14 15 15 27 28 28 8 17 18 18 3 10 19 10 19 19 11 20 21 20 21 21 12 22 23 22 23 23 11 24 25 24 25 25 15 16 16 4 26 26 5 13 13 6 13 13 29 30 31 30 31 31 32 33 34 33 34 34 109.2086 127.162 125.7937 107.0442 104.7009 114.7702 118.4053 118.2379 123.3465 113.2747 115.4904 123.0001 121.5036 107.868 106.1149 109.7154 112.3136 107.5775 113.1263 102.8224 108.3202 111.9822 110.9993 114.5132 108.0324 102.2477 110.4748 112.5723 110.8558 112.2723 108.3618 105.8985 107.474 107.5562 114.1062 112.0554 109.3906 104.8482 124.0383 131.097 112.6071 121.941 125.4036 127.3124 110.7987 121.887 123.1722 122.9075 113.9202 107.5522 111.051 111.1263 109.2431 109.1655 108.6666 108.7067 110.6224 110.6072 109.5793 109.5857 107.7264 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 12 12 12 9 9 9 13 13 13 14 14 14 9 9 14 14 9 9 13 13 15 15 14 14 15 7 7 27 27 28 28 5 5 7 7 7 18 18 18 7 7 7 17 17 17 1 1 1 3 3 3 19 19 19 9 9 9 20 20 20 21 21 21 10 10 10 22 22 22 23 23 23 3 3 16 16 3 3 15 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 9 9 9 12 12 12 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 15 15 7 15 15 16 16 16 16 8 8 17 17 17 17 17 17 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 3 10 19 11 24 25 1 10 19 1 10 19 15 16 15 16 4 26 4 26 3 26 5 13 8 4 13 2 13 2 13 17 18 29 30 31 29 30 31 32 33 34 32 33 34 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 1 24 25 1 24 25 1 24 25 4 5 4 5 2 6 2 107.3447 -13.2108 -135.7458 -10.4253 -132.7613 109.5499 166.808 -76.606 48.5185 -13.3354 103.2505 -131.625 179.6022 -1.7306 -0.2761 178.3911 -179.5532 2.8459 0.3272 -177.2737 -0.2264 177.2759 -179.4554 0.0401 179.7029 -1.3927 179.1627 -179.6007 0.282 -0.7343 179.1484 -179.5843 -0.4572 -1.0843 -120.5649 118.3455 179.7743 60.2938 -60.7959 -179.7104 59.9283 -59.3505 -0.6346 -120.9959 119.7253 31.3488 -86.2002 154.7673 -86.2837 156.1673 37.1349 151.6947 34.1457 -84.8868 -36.6203 81.4094 -157.3008 79.0165 -162.9538 -41.664 -158.3364 -40.3067 80.9831 29.3742 147.3755 -87.6136 -88.3841 29.6173 154.6281 150.2624 -91.7362 33.2746 0.1501 179.6775 -178.3844 1.1431 0.9117 -178.9713 179.2022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 236.14599999999984 AuxInfo=1/0/N:17,18,11,10,12,14,9,13,16,15,6,4,5,7,8,3,2,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,12.2,13.2,14.2,17.1/rA:34OO1NN2N2NN2NCCCCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s3;s9;s10;s1s11;s3;s3s4;s4s5s13;s2s6s13;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s6;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.116850 0.000000 2.341971 2.872870 0.000000 4.119791 4.641920 2.269479 0.000000 5.925908 4.420685 3.618386 2.521744 0.000000 5.750275 2.259589 3.748745 4.439146 3.001431 0.000000 6.750571 5.666831 4.547679 2.876172 1.282293 4.215862 0.000000 8.030211 6.552452 5.777483 4.174287 2.235317 4.771231 1.327224 0.000000 1.426544 2.738771 1.498372 3.722079 5.013293 4.416027 6.014632 7.216423 0.000000 2.396272 3.028024 2.515723 4.554997 5.653382 4.767719 6.730421 7.833552 1.537969 0.000000 2.419144 4.547036 3.349651 5.048835 6.618546 6.191229 7.550398 8.705470 2.447561 1.535329 0.000000 1.460060 5.026112 3.239220 4.783852 6.738841 6.665012 7.534020 8.790958 2.374041 2.445060 1.532918 0.000000 3.689481 2.372196 1.414565 2.305158 2.490755 2.446757 3.619233 4.724352 2.582865 3.321491 4.447695 4.595989 0.000000 2.788225 4.222611 1.392578 1.360962 3.589308 4.699973 4.171764 5.471211 2.595362 3.517443 3.866745 3.448325 2.262541 0.000000 4.531893 3.732631 2.253884 1.398002 1.416859 3.099706 2.312308 3.523692 3.709194 4.459557 5.334772 5.344851 1.418791 2.208394 0.000000 4.378906 1.232219 2.512037 3.753760 3.198404 1.385369 4.453566 5.321125 3.033572 3.494166 4.915454 5.311414 1.467893 3.660297 2.650718 0.000000 9.022765 7.866860 6.883694 5.044692 3.532991 6.133344 2.362473 1.486367 8.353787 9.090626 9.875816 9.808281 5.953324 6.387129 4.668283 6.645095 0.000000 8.684014 6.492785 6.355213 5.160932 2.782064 4.411759 2.494367 1.485763 7.679394 8.150575 9.186107 9.462202 5.102923 6.338701 4.194877 5.304101 2.523453 0.000000 2.048200 2.295493 2.137333 4.327394 5.266049 4.205027 6.315953 7.475821 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29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13234 0.85939 0.94216 0.90682 1.15988 1.13305 1.14359 0.32600 0.30496 0.36647 1.13240 0.85930 0.96318 0.85055 1.12293 1.24660 1.05219 0.27330 0.39315 0.38832 1.15931 0.83083 0.83700 0.73432 0.98424 0.98138 1.09472 0.10388 0.07701 0.40914 1.15983 0.83026 0.88999 0.76283 0.96207 1.06324 0.87552 0.01965 0.20810 0.29923 1.15963 0.83037 0.87554 0.78614 0.89854 1.09215 0.94880 0.02560 0.22844 0.32533 1.15911 0.83127 0.82577 0.72933 0.99058 0.98673 1.17579 0.20001 0.19878 0.54138 1.15995 0.83007 0.91176 0.82363 0.85774 1.11493 0.87334 -0.06961 0.21509 0.24221 1.15932 0.83100 0.84282 0.66766 0.90868 0.99382 1.12768 0.03277 0.13830 0.34453 1.17453 0.81399 0.76010 0.55238 0.73052 0.83635 0.94353 0.00559 0.04875 0.15457 1.17428 0.81423 0.73065 0.61192 0.90422 0.90951 0.86267 0.18520 0.14620 0.12385 1.17425 0.81425 0.72594 0.61500 0.91311 0.86903 0.89933 0.21121 0.10877 0.14277 1.17442 0.81414 0.75052 0.59709 0.88580 0.91430 0.79071 0.16214 0.13669 0.09046 1.17424 0.81408 0.75172 0.35807 0.82618 0.89770 0.89112 -0.05895 -0.03826 0.24574 1.17440 0.81425 0.78003 0.42491 0.89224 0.85545 0.82102 0.09302 0.10372 0.21717 1.17433 0.81408 0.76532 0.34878 0.86773 0.86199 0.84671 0.07985 0.12038 0.21984 1.17447 0.81404 0.79405 0.18545 0.85333 0.91023 0.76047 0.03638 0.14617 0.15517 1.17427 0.81439 0.73827 0.68382 0.86421 0.89401 0.92343 0.14051 0.17945 0.17975 1.17424 0.81444 0.73515 0.68973 0.94462 0.80609 0.94234 0.20783 0.10391 0.22077 0.50403 0.19501 0.51040 0.23528 0.51053 0.23896 0.51414 0.25136 0.51401 0.24177 0.52049 0.26646 0.51794 0.25521 0.51108 0.21618 0.48624 0.16452 0.49661 0.18624 0.50332 0.22374 0.51186 0.25986 0.51215 0.25836 0.51073 0.25861 0.50504 0.23451 0.50927 0.25120 3.1760 1.0698 2.3377 4.0862 -64.2958 -108.7321 -108.3045 10.7492 -7.4533 0.1891 29.4817 -14.9546 -14.5270 10.7492 -7.4533 0.1891 126.5373 24.9148 13.6775 19.1810 -16.2437 31.9811 6.6811 7.5820 7.2555 7.6148 -4952.0097 -1237.1958 -332.7406 -41.7070 -55.7210 152.8441 -9.2077 21.4805 -30.6748 -1180.5524 -1108.8692 -285.0076 0.8593 -1.5797 0.4728 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.14599999999984 AuxInfo=1/0/N:17,18,11,10,12,14,9,13,16,15,6,4,5,7,8,3,2,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,12.2,13.2,14.2,17.1/rA:34OO1NN2N2NN2NCCCCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s3;s9;s10;s1s11;s3;s3s4;s4s5s13;s2s6s13;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s6;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.331546 0.000000 2.394084 2.963995 0.000000 4.125201 4.723860 2.279555 0.000000 5.944813 4.413588 3.593064 2.516454 0.000000 5.860315 2.341038 3.725468 4.338999 2.810192 0.000000 6.753332 5.716244 4.520236 2.811197 1.319846 4.088324 0.000000 8.047269 6.527534 5.757740 4.167738 2.236734 4.554709 1.358097 0.000000 1.460221 2.903592 1.501358 3.720127 5.009392 4.505564 6.005633 7.213259 0.000000 2.402294 3.136537 2.530175 4.581687 5.672294 4.892068 6.696979 7.846433 1.544834 0.000000 2.427302 4.611610 3.159482 4.739446 6.316654 6.104364 7.129825 8.362403 2.418078 1.548751 0.000000 1.498908 5.187361 3.328496 4.862358 6.791718 6.765691 7.534472 8.842703 2.412301 2.406368 1.542258 0.000000 3.749248 2.426521 1.406652 2.322299 2.473600 2.397687 3.625082 4.709514 2.604651 3.344617 4.235228 4.666586 0.000000 2.789198 4.301907 1.388497 1.351279 3.554124 4.619548 4.102092 5.444670 2.573027 3.529685 3.603251 3.546551 2.247566 0.000000 4.557920 3.778525 2.241430 1.399800 1.408277 2.979409 2.298425 3.516753 3.711886 4.478140 5.040113 5.406976 1.421463 2.178401 0.000000 4.525822 1.280942 2.548810 3.772112 3.138894 1.380199 4.448272 5.248833 3.141953 3.590457 4.850760 5.436741 1.479283 3.673774 2.640693 0.000000 9.083508 7.946407 6.900850 5.019444 3.568458 6.019506 2.389148 1.466190 8.391432 9.048174 9.404990 9.822437 5.994759 6.362922 4.687454 6.665471 0.000000 8.593390 6.299377 6.223355 5.080930 2.681010 4.060248 2.487041 1.471223 7.568355 8.114869 8.850485 9.442194 4.965604 6.221292 4.088718 5.080748 2.562927 0.000000 2.102673 2.457553 2.111147 4.313606 5.248872 4.306470 6.342661 7.466662 1.098512 2.219523 3.371916 3.251233 2.827661 3.305908 4.077465 2.960906 8.715647 7.669190 0.000000 2.854757 3.335419 3.428364 5.598318 6.567938 5.414545 7.660539 8.771436 2.163025 1.104372 2.200939 2.811219 4.167546 4.513558 5.417784 4.119023 10.022121 8.933418 2.401019 0.000000 3.342142 2.706660 2.663225 4.514073 5.176038 4.217153 6.249088 7.296959 2.205768 1.099025 2.240293 3.392723 3.027511 3.726561 4.156361 3.058466 8.543503 7.449097 2.752572 1.782955 0.000000 2.926456 4.870664 3.035480 4.127411 5.768325 5.962482 6.447346 7.677659 2.839630 2.194485 1.104652 2.193600 4.006797 3.165633 4.541086 4.831337 8.632425 8.267853 3.904066 3.099567 2.492014 0.000000 3.360631 5.306542 4.222811 5.774960 7.259910 6.892893 8.076535 9.273375 3.390197 2.219277 1.102562 2.209788 5.208033 4.682997 6.038240 5.673626 10.312454 9.717655 4.227807 2.477363 2.759044 1.789761 0.000000 2.111496 6.048379 3.776289 4.827018 7.016952 7.397552 7.586499 8.927090 3.212565 3.356167 2.233201 1.103708 5.145368 3.573681 5.629034 6.124296 9.771229 9.680859 4.108990 3.886559 4.232076 2.442722 2.816173 0.000000 2.114401 5.681616 4.229149 5.913889 7.772990 7.496446 8.571740 9.869353 3.055663 2.905039 2.209859 1.106196 5.534998 4.579598 6.394199 6.132122 10.882924 10.409727 3.643774 2.889931 3.965995 3.091282 2.446655 1.803481 0.000000 2.491646 5.123497 2.168100 2.168744 4.576029 5.673477 4.977897 6.335168 2.856762 3.781908 3.475136 3.062087 3.282137 1.085404 3.234610 4.651287 7.120550 7.214167 3.677273 4.709083 4.217567 3.074208 4.517989 2.812461 4.085341 0.000000 6.223344 3.247980 3.917856 3.947777 1.958465 1.034370 3.157307 3.526436 4.970834 5.448111 6.492306 7.126681 2.511329 4.524059 2.549390 2.081619 4.992362 3.061640 4.907643 6.110116 4.781739 6.189696 7.334240 7.628952 7.956208 5.607774 0.000000 6.568205 2.568842 4.585457 5.354298 3.735949 1.018231 4.963693 5.253239 5.165678 5.428986 6.750183 7.459710 3.334551 5.578511 3.997476 2.066782 6.713492 4.515290 4.830469 5.791166 4.709111 6.700364 7.455413 8.174048 8.103728 6.613181 1.806830 0.000000 8.694694 8.104605 6.658585 4.574103 3.703508 6.399934 2.389081 2.081518 8.159427 8.855361 9.051611 9.374298 5.949442 5.921210 4.554833 6.837292 1.100079 3.448625 8.577128 9.874068 8.447471 8.232575 9.969954 9.210992 10.452574 6.553790 5.411441 7.200018 0.000000 9.802943 8.512342 7.584900 5.750784 4.229108 6.519742 3.138346 2.130505 9.060576 9.569428 9.890029 10.436126 6.645742 7.079277 5.381601 7.241265 1.106351 2.878424 9.434061 10.552364 8.977737 9.063021 10.730224 10.385940 11.508327 7.842183 5.497945 7.149474 1.799006 0.000000 9.716006 8.501902 7.561673 5.716258 4.216863 6.515444 3.125705 2.131638 9.040192 9.810127 10.236464 10.562710 6.631406 7.044949 5.361673 7.231642 1.106610 2.883140 9.268422 10.749746 9.341857 9.515995 11.182562 10.519905 11.602216 7.792245 5.493170 7.144925 1.798352 1.797859 0.000000 9.684651 7.337525 7.318724 6.086043 3.756235 5.052943 3.366714 2.101393 8.669315 9.200290 9.919824 10.525369 6.066639 7.270526 5.163633 6.141810 2.598818 1.101040 8.761396 10.015918 8.510529 9.307984 10.771918 10.738963 11.501443 8.239852 4.089553 5.394620 3.658599 2.650307 2.665398 0.000000 8.405791 5.837464 6.011809 5.119152 2.688056 3.595279 2.819755 2.129727 7.280957 7.631462 8.396637 9.146621 4.708642 6.153995 4.011755 4.669164 3.297038 1.106554 7.418124 8.425875 6.858879 7.817918 9.185505 9.452317 10.096229 7.182456 2.672753 3.983298 4.091066 3.385750 3.832148 1.803697 0.000000 8.327510 5.844128 6.004933 5.099041 2.686826 3.607513 2.815942 2.129643 7.278652 7.951772 8.821365 9.312197 4.710799 6.135243 4.005329 4.676321 3.289454 1.106693 7.230746 8.692934 7.347814 8.356361 9.728431 9.619938 10.225187 7.148368 2.682942 3.992405 4.087983 3.820392 3.375037 1.803881 1.787443 0.000000 0.8859155 0.2109453 0.1798951 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8617 LenP2D= 27894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.60D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -868.155253375991 -867.566957369550 0.588296006440 -868.100547103667 -0.533589734117 -868.247857697009 -0.147310593342 -868.437840064185 -0.189982367177 -868.451978342490 -0.014138278305 -868.456065270455 -0.004086927965 -868.457321019990 -0.001255749535 -868.457534604386 -0.000213584396 -868.457544771136 -0.000010166751 -868.457665869863 -0.000121098727 -868.457665457563 0.000000412300 -868.457666252630 -0.000000795067 -868.457666339858 -0.000000087229 -868.457666382310 -0.000000042452 -868.457666389045 -0.000000006735 -868.457666389613 -0.000000000568 -868.457666389588 0.000000000025 -868.457666389617 -0.000000000029 -868.457666390 19 8.649712591394e+02 -4.715714395191e+03 1.638540377682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24954981e+00 4.20907869e-01 9.19728814e-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 29 30 31 32 33 34 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003667091 -0.001224206 -0.013087968 -0.059934296 0.031251274 -0.008260912 0.011587447 0.006287624 0.000129598 -0.002439948 -0.007725328 0.000159632 -0.021366133 0.032568692 0.010567475 0.006916086 -0.009091496 0.000388831 -0.013135822 -0.039569796 -0.011869585 0.035032462 0.008330563 -0.006144154 0.006721944 0.006201549 -0.015459677 0.001583146 0.019188431 0.003875820 -0.007230378 -0.004721572 0.014801747 -0.007732568 -0.009032221 -0.006413482 0.000842698 -0.007217101 0.001704397 0.013507269 0.013068544 0.000957772 0.002046801 -0.002771543 -0.003400500 0.050332890 -0.011649063 0.007494313 -0.002968633 -0.007592778 0.008107323 -0.008591160 0.001668350 0.009236287 0.004302911 -0.006181903 0.014145193 0.000644423 -0.003600284 -0.002436017 0.000052748 -0.001783746 -0.003891957 0.000645603 -0.000722477 -0.001567014 0.000354321 -0.000121326 -0.001167834 -0.004153865 -0.004818242 0.005168320 -0.003185618 -0.004004330 0.005351295 -0.001404882 -0.000821647 -0.000868153 0.008145259 -0.013602664 0.001202458 -0.006844563 0.009948085 -0.000870191 -0.003639801 0.006975724 0.002869087 0.002114696 0.001404262 -0.000525025 0.000839026 0.003565930 -0.001942238 0.001342940 -0.003817199 -0.001453742 -0.000437298 -0.001699451 -0.002549401 -0.000280610 0.001309344 -0.004251701 0.059934296 0.012382476 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -868.478441377478 -868.478465484126 -0.000024106648 -868.478465225911 0.000000258216 -868.478465548295 -0.000000322384 -868.478465903185 -0.000000354890 -868.478465968290 -0.000000065104 -868.478465968633 -0.000000000343 -868.478465968889 -0.000000000256 -868.478465968916 -0.000000000027 -868.478465968903 0.000000000013 -868.478465969 10 8.645867599357e+02 -4.717702941628e+03 1.639754521436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 V V V V V V V V V V V V -18.771318 -18.721561 -14.074923 -14.071893 -14.056685 -14.025020 -13.999881 -13.984207 -10.000557 -9.990087 -9.951747 -9.951028 -9.948747 -9.944988 -9.942116 -9.939214 -9.908083 -9.904106 -0.988695 -0.960473 -0.935308 -0.922656 -0.857863 -0.812370 -0.803867 -0.718840 -0.716796 -0.687465 -0.681957 -0.656971 -0.580105 -0.574759 -0.566177 -0.543658 -0.510830 -0.503817 -0.485677 -0.466383 -0.457055 -0.447997 -0.443425 -0.438023 -0.430468 -0.406313 -0.401658 -0.393478 -0.384366 -0.381176 -0.379588 -0.366102 -0.362852 -0.352633 -0.344320 -0.342923 -0.324330 -0.322962 -0.317977 -0.305606 -0.279544 -0.256489 -0.229042 -0.226466 -0.216845 -0.214267 -0.200017 -0.194141 -0.181150 -0.082509 -0.037494 0.016477 0.049374 0.062918 0.070638 0.078790 0.086269 0.090037 0.093227 0.096062 0.106474 0.108738 0.110860 0.122105 0.127873 0.129787 0.132246 0.140622 0.144125 0.145832 0.157861 0.163699 0.175662 0.179469 0.190734 0.193797 0.204333 0.206375 0.214830 0.220255 0.225952 0.230568 0.238744 0.247085 0.249835 0.257162 0.265525 0.273029 0.279764 0.285218 0.291083 0.302065 0.308725 0.319716 0.321441 0.333411 0.335361 0.341121 0.355472 0.357161 0.363271 0.381526 0.387662 0.395014 0.403891 0.409542 0.414241 0.422952 0.436508 0.441585 0.459908 0.465550 0.468728 0.478176 0.478618 0.510413 0.521365 0.529261 0.535283 0.545584 0.558027 0.567016 0.586770 0.610822 0.635476 0.649296 0.658272 0.676569 0.681039 0.707104 0.716806 0.753131 0.786971 0.795791 0.816097 0.825628 0.850579 0.860864 0.864127 0.892573 0.897834 0.917358 0.929832 0.936459 0.950824 0.979546 0.990097 1.010543 1.015006 1.023351 1.037793 1.045373 1.055198 1.067075 1.083309 1.090727 1.101914 1.117102 1.143321 1.152074 1.168007 1.188261 1.197939 1.218066 1.240672 1.283142 1.313172 1.328986 1.367911 1.376662 1.434874 1.473517 1.498433 1.552257 1.740020 1.779920 22.336279 22.453049 22.487134 22.492932 22.539299 22.543346 22.582541 22.603091 22.652372 22.697166 31.348670 31.476078 31.488718 31.502775 31.556906 31.581930 41.550714 41.584561 29.117541 29.117869 22.047756 22.047096 22.043972 22.045209 22.045189 22.046666 15.958160 15.960458 15.954021 15.954984 15.959423 15.957512 15.957546 15.953771 15.957349 15.956540 2.071513 2.134344 2.280355 2.233595 2.027761 2.121546 2.124864 1.606338 1.824324 1.628516 1.561459 1.763127 1.816097 1.668799 1.608785 1.489743 1.600944 1.625337 1.474577 1.464766 1.294646 1.325622 1.114155 1.592028 1.396848 1.406351 1.302186 1.444064 1.442662 1.537439 1.026354 1.289558 1.186336 1.394905 1.733076 1.871223 1.705072 1.589334 1.432611 1.197477 2.156848 1.635426 2.012765 1.767420 2.110305 1.970277 2.072546 2.337562 1.740429 2.120250 1.975486 2.110757 2.032031 1.520478 1.342073 1.909671 1.593881 1.675616 1.337325 1.322700 1.664581 1.519698 1.480053 1.792792 1.237784 0.968028 1.277210 1.103997 1.614775 1.519494 1.643807 1.475119 1.854563 0.763093 1.408137 1.368359 1.827644 1.627557 1.558871 2.016595 2.269634 1.617348 1.438863 1.375887 2.267385 1.574355 1.153061 1.431905 1.294429 1.443522 1.785437 1.719193 1.611873 2.007549 1.839932 2.711717 2.051576 2.039809 1.851928 1.863006 1.690178 1.886976 2.357146 1.434298 2.622698 2.177795 2.229421 2.149391 2.632353 1.803685 2.073185 2.125805 2.601800 1.918039 2.137237 2.155849 2.315854 3.015323 2.149859 2.585236 2.594638 2.863421 1.991025 2.031968 2.132312 2.157717 2.253855 2.184184 2.237908 2.290276 2.300673 2.192976 2.587090 2.660569 2.664369 2.695509 2.833134 2.997595 2.770518 2.956966 2.882217 2.729250 2.828180 2.785455 2.883022 2.817722 2.922330 2.998902 2.523877 2.834580 2.686895 2.801694 2.700665 2.692168 2.555075 2.748347 2.840047 2.826657 2.685041 2.640044 2.806950 2.741160 2.898840 2.839449 2.766733 2.933637 3.711032 2.945578 3.638747 2.935123 3.803270 3.957362 3.969294 4.252284 5.205837 5.175823 57.412987 57.407767 57.402027 57.393244 57.407739 57.394997 57.395403 57.394891 57.372859 57.395053 80.106849 80.064121 80.072897 80.071109 80.051570 80.063609 105.843783 105.843215 8.645867599357D+02 PT3867.100S 2018-04-19T12:54:06.000+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 29 30 31 32 33 34 O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.274654 -0.281920 -0.211827 -0.070733 -0.170528 -0.638728 0.040905 -0.046587 -0.020304 -0.462712 -0.473656 -0.316272 0.138351 -0.176218 -0.099005 0.170250 -0.592126 -0.639116 0.300967 0.254313 0.250510 0.234498 0.244225 0.213050 0.226857 0.272732 0.349237 0.317143 0.272941 0.228282 0.229487 0.230657 0.260453 0.239527 0.00000 -14.02502 -13.99988 -13.98421 -10.00056 -9.99009 -9.95175 -9.95103 -9.94875 -9.94499 -9.94212 -9.93921 -9.90808 -9.90411 -0.98870 -0.96047 -0.93531 -0.92266 -0.85786 -0.81237 -0.80387 -0.71884 -0.71680 -0.68747 -0.68196 -0.65697 -0.58011 -0.57476 -0.56618 -0.54366 -0.51083 -0.50382 -0.48568 -0.46638 -0.45706 -0.44800 -0.44343 -0.43802 -0.43047 -0.40631 -0.40166 -0.39348 -0.38437 -0.38118 -0.37959 -0.36610 -0.36285 -0.35263 -0.34432 -0.34292 -0.32433 -0.32296 -0.31798 -0.30561 -0.27954 -0.25649 -0.22904 -0.22647 -0.21685 -0.21427 -0.20002 -0.19414 -0.18115 -0.08251 -0.03749 0.01648 0.04937 0.06292 0.07064 0.07879 0.08627 0.09004 0.09323 0.09606 0.10647 0.10874 0.11086 0.12210 0.12787 0.12979 0.13225 0.14062 0.14412 0.14583 0.15786 0.16370 0.17566 0.17947 0.19073 0.19380 0.20433 0.20637 0.21483 0.22026 0.22595 0.23057 0.23874 0.24708 0.24984 0.25716 0.26552 0.27303 0.27976 0.28522 0.29108 0.30206 0.30872 0.31972 0.32144 0.33341 0.33536 0.34112 0.35547 0.35716 0.36327 0.38153 0.38766 0.39501 0.40389 0.40954 0.41424 0.42295 0.43651 0.44159 0.45991 0.46555 0.46873 0.47818 0.47862 0.51041 0.52136 0.52926 0.53528 0.54558 0.55803 0.56702 0.58677 0.61082 0.63548 0.64930 0.65827 0.67657 0.68104 0.70710 0.71681 0.75313 0.78697 0.79579 0.81610 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0.95291 0.14163 0.15733 0.19499 1.17424 0.81443 0.73702 0.68746 0.94542 0.78864 0.95860 0.20588 0.08626 0.22594 0.51303 0.19367 0.51189 0.25537 0.51045 0.22084 0.51339 0.25075 0.51181 0.24821 0.51657 0.26144 0.51598 0.26570 0.50917 0.21104 0.46753 0.15112 0.49108 0.19480 0.50610 0.21894 0.51054 0.25918 0.51039 0.25819 0.51111 0.26094 0.50634 0.24128 0.50615 0.24050 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.273251 -0.313264 -0.197528 -0.060941 -0.192565 -0.644199 0.017713 -0.041470 -0.043829 -0.443862 -0.472247 -0.304713 0.138069 -0.188596 -0.076034 0.162263 -0.598168 -0.623888 0.293305 0.232736 0.268715 0.235859 0.239985 0.221992 0.218314 0.279792 0.381351 0.314116 0.274956 0.230280 0.231413 0.227956 0.252381 0.253359 0.00000 1.45119906e+00 4.29781864e-02 1.03557859e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6886 0.1092 2.6322 4.5328 -62.8814 -110.9898 -109.0142 10.9918 -5.3106 -1.4904 31.4137 -16.6946 -14.7191 10.9918 -5.3106 -1.4904 128.3564 -0.9732 19.0120 25.1860 -25.0053 42.1650 5.6341 4.4584 10.1286 4.6872 -4802.5486 -1318.0089 -330.5805 -51.9826 -72.1514 151.0780 -12.0072 -2.0646 -34.8095 -1146.7840 -1100.2594 -286.5215 -30.1454 13.3323 -7.7729 0 -868.478466 4.822E-9 3.17E-5 23.3553442,-12.4120617,-10.9432824,8.1721634,-3.9482978,-1.1080777 C01 [X(C10H16N6O2)] 1.4511991 0.0429782 1.0355786 @ -0.000071375 0.000014617 -0.000012636 0.000021637 -0.000010952 0.000024187 -0.000036629 -0.000041835 0.000081657 0.000005141 -0.000025564 0.000027316 -0.000028493 0.000057375 -0.000009401 0.000002156 -0.000045713 0.000027609 0.000050644 0.000022701 -0.000005942 -0.000012431 -0.000014502 -0.000037450 0.000023969 -0.000006397 0.000081521 -0.000068846 0.000046550 -0.000004202 0.000047535 -0.000012369 0.000001302 -0.000006233 -0.000009217 -0.000033422 0.000079885 -0.000035897 -0.000036378 -0.000016310 0.000035981 -0.000113746 -0.000060705 0.000050504 0.000070073 -0.000020205 0.000006323 -0.000091889 0.000016662 -0.000006023 0.000012819 0.000014522 0.000057256 0.000006142 0.000002897 -0.000006644 -0.000005932 0.000012863 -0.000011187 0.000010086 0.000004792 -0.000015278 -0.000006556 -0.000007433 -0.000010805 -0.000004483 -0.000002444 -0.000001154 -0.000020718 0.000022462 -0.000004538 0.000022897 0.000015931 -0.000007036 -0.000017697 -0.000001018 0.000005239 -0.000008683 -0.000007089 0.000028645 0.000005385 0.000018023 -0.000027711 0.000007999 0.000001463 0.000003835 -0.000008127 0.000006640 -0.000016971 0.000008159 -0.000001000 0.000017740 0.000016362 -0.000002634 -0.000012825 -0.000004192 0.000009222 -0.000005341 0.000002764 -0.000013595 -0.000018805 0.000015176 236.14599999999984 AuxInfo=1/0/N:17,18,11,10,12,14,9,13,16,15,6,4,5,7,8,3,2,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,12.2,13.2,14.2,17.1/rA:34OO1NN2N2NN2NCCCCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s3;s9;s10;s1s11;s3;s3s4;s4s5s13;s2s6s13;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s6;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000299872 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H16N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.14599999999984 0 1 AuxInfo=1/0/N:17,18,11,10,12,14,9,13,16,15,6,4,5,7,8,3,2,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,12.2,13.2,14.2,17.1/rA:34OO1NN2N2NN2NCCCCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s3;s9;s10;s1s11;s3;s3s4;s4s5s13;s2s6s13;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s6;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24261.inp" -scrdir="/scratch/" chk=000299872-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 000299872 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 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000157 0.000043 0.053863 0.014810 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.864970e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1344.8831960071 212 496 212 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.14599999999984 AuxInfo=1/0/N:17,18,11,10,12,14,9,13,16,15,6,4,5,7,8,3,2,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,12.2,13.2,14.2,17.1/rA:34OO1NN2N2NN2NCCCCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s3;s9;s10;s1s11;s3;s3s4;s4s5s13;s2s6s13;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s6;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.331547 0.000000 2.394084 2.963996 0.000000 4.125202 4.723861 2.279556 0.000000 5.944812 4.413588 3.593063 2.516453 0.000000 5.860315 2.341038 3.725469 4.338999 2.810192 0.000000 6.753331 5.716244 4.520235 2.811196 1.319845 4.088323 0.000000 8.047269 6.527534 5.757739 4.167738 2.236734 4.554708 1.358098 0.000000 1.460221 2.903593 1.501357 3.720127 5.009391 4.505564 6.005632 7.213258 0.000000 2.402293 3.136538 2.530175 4.581688 5.672294 4.892069 6.696979 7.846433 1.544834 0.000000 2.427301 4.611610 3.159482 4.739446 6.316654 6.104364 7.129825 8.362404 2.418078 1.548751 0.000000 1.498908 5.187362 3.328496 4.862358 6.791718 6.765691 7.534471 8.842703 2.412301 2.406368 1.542257 0.000000 3.749248 2.426521 1.406652 2.322299 2.473600 2.397688 3.625081 4.709514 2.604651 3.344617 4.235228 4.666585 0.000000 2.789198 4.301907 1.388497 1.351280 3.554124 4.619548 4.102092 5.444671 2.573026 3.529685 3.603251 3.546550 2.247566 0.000000 4.557920 3.778525 2.241430 1.399801 1.408276 2.979408 2.298424 3.516752 3.711886 4.478141 5.040113 5.406976 1.421463 2.178402 0.000000 4.525822 1.280942 2.548809 3.772112 3.138894 1.380199 4.448271 5.248833 3.141953 3.590457 4.850760 5.436741 1.479283 3.673774 2.640692 0.000000 9.083508 7.946407 6.900850 5.019444 3.568458 6.019506 2.389149 1.466190 8.391432 9.048175 9.404991 9.822437 5.994759 6.362922 4.687454 6.665470 0.000000 8.593390 6.299377 6.223355 5.080930 2.681011 4.060247 2.487042 1.471222 7.568355 8.114869 8.850485 9.442194 4.965604 6.221293 4.088718 5.080748 2.562927 0.000000 2.102673 2.457555 2.111147 4.313607 5.248872 4.306471 6.342661 7.466663 1.098512 2.219522 3.371916 3.251233 2.827662 3.305907 4.077466 2.960906 8.715647 7.669191 0.000000 2.854757 3.335419 3.428365 5.598319 6.567938 5.414545 7.660538 8.771437 2.163026 1.104373 2.200940 2.811219 4.167547 4.513559 5.417784 4.119023 10.022121 8.933418 2.401019 0.000000 3.342142 2.706660 2.663225 4.514073 5.176037 4.217152 6.249086 7.296959 2.205768 1.099026 2.240294 3.392723 3.027511 3.726560 4.156361 3.058465 8.543503 7.449097 2.752572 1.782956 0.000000 2.926456 4.870665 3.035480 4.127412 5.768325 5.962482 6.447346 7.677659 2.839630 2.194486 1.104652 2.193599 4.006797 3.165633 4.541087 4.831337 8.632425 8.267853 3.904066 3.099568 2.492014 0.000000 3.360631 5.306542 4.222811 5.774961 7.259909 6.892892 8.076534 9.273375 3.390197 2.219277 1.102562 2.209788 5.208032 4.682997 6.038240 5.673626 10.312454 9.717655 4.227806 2.477363 2.759044 1.789760 0.000000 2.111496 6.048379 3.776289 4.827018 7.016951 7.397552 7.586499 8.927090 3.212565 3.356166 2.233201 1.103707 5.145368 3.573681 5.629034 6.124296 9.771229 9.680859 4.108990 3.886559 4.232076 2.442721 2.816173 0.000000 2.114400 5.681616 4.229149 5.913889 7.772989 7.496445 8.571739 9.869352 3.055663 2.905038 2.209859 1.106197 5.534998 4.579597 6.394199 6.132121 10.882924 10.409726 3.643773 2.889931 3.965994 3.091282 2.446655 1.803481 0.000000 2.491647 5.123497 2.168099 2.168744 4.576028 5.673477 4.977896 6.335167 2.856761 3.781908 3.475135 3.062087 3.282136 1.085403 3.234610 4.651286 7.120550 7.214167 3.677273 4.709084 4.217566 3.074208 4.517989 2.812461 4.085341 0.000000 6.223345 3.247980 3.917856 3.947778 1.958465 1.034371 3.157306 3.526435 4.970834 5.448112 6.492307 7.126681 2.511330 4.524059 2.549390 2.081620 4.992362 3.061640 4.907644 6.110117 4.781739 6.189697 7.334240 7.628953 7.956208 5.607774 0.000000 6.568205 2.568842 4.585457 5.354299 3.735949 1.018231 4.963692 5.253239 5.165679 5.428987 6.750184 7.459711 3.334552 5.578511 3.997476 2.066783 6.713492 4.515290 4.830470 5.791166 4.709111 6.700365 7.455413 8.174049 8.103728 6.613181 1.806831 0.000000 8.694694 8.104605 6.658585 4.574102 3.703508 6.399934 2.389081 2.081518 8.159427 8.855362 9.051611 9.374297 5.949441 5.921210 4.554832 6.837292 1.100078 3.448625 8.577128 9.874068 8.447470 8.232575 9.969954 9.210992 10.452573 6.553790 5.411440 7.200018 0.000000 9.802943 8.512342 7.584900 5.750784 4.229108 6.519742 3.138347 2.130505 9.060576 9.569429 9.890030 10.436126 6.645742 7.079278 5.381601 7.241265 1.106351 2.878425 9.434061 10.552365 8.977737 9.063022 10.730224 10.385940 11.508328 7.842183 5.497944 7.149475 1.799006 0.000000 9.716006 8.501901 7.561672 5.716257 4.216863 6.515443 3.125705 2.131637 9.040191 9.810127 10.236464 10.562709 6.631406 7.044949 5.361672 7.231641 1.106610 2.883140 9.268422 10.749746 9.341856 9.515995 11.182562 10.519905 11.602215 7.792244 5.493169 7.144925 1.798352 1.797859 0.000000 9.684651 7.337524 7.318723 6.086043 3.756235 5.052943 3.366714 2.101392 8.669315 9.200290 9.919824 10.525368 6.066639 7.270526 5.163632 6.141810 2.598818 1.101040 8.761397 10.015918 8.510529 9.307984 10.771918 10.738963 11.501442 8.239851 4.089552 5.394619 3.658599 2.650307 2.665398 0.000000 8.405791 5.837464 6.011810 5.119152 2.688057 3.595279 2.819755 2.129727 7.280957 7.631462 8.396637 9.146621 4.708643 6.153996 4.011755 4.669164 3.297039 1.106554 7.418124 8.425875 6.858879 7.817919 9.185505 9.452318 10.096229 7.182456 2.672753 3.983298 4.091066 3.385751 3.832147 1.803697 0.000000 8.327510 5.844128 6.004933 5.099041 2.686826 3.607514 2.815942 2.129643 7.278652 7.951773 8.821365 9.312197 4.710799 6.135244 4.005328 4.676321 3.289454 1.106692 7.230746 8.692934 7.347813 8.356361 9.728431 9.619938 10.225186 7.148368 2.682942 3.992405 4.087982 3.820392 3.375036 1.803881 1.787443 0.000000 C10H16N6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.14599999999984 AuxInfo=1/0/N:17,18,11,10,12,14,9,13,16,15,6,4,5,7,8,3,2,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,12.2,13.2,14.2,17.1/rA:34OO1NN2N2NN2NCCCCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s3;s9;s10;s1s11;s3;s3s4;s4s5s13;s2s6s13;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s6;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8859155 0.2109453 0.1798951 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= 9870 NPrTT= 50512 LenC2= 8617 LenP2D= 27894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.60D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -868.175277370232 -868.147038111666 0.028239258566 -868.006480441667 0.140557669999 -868.230050767811 -0.223570326144 -868.416570577939 -0.186519810128 -868.461321847163 -0.044751269223 -868.470344114180 -0.009022267018 -868.477394762152 -0.007050647971 -868.478378710074 -0.000983947922 -868.478486071738 -0.000107361665 -868.478498485736 -0.000012413998 -868.478501732985 -0.000003247249 -868.478456948112 0.000044784873 -868.478456809951 0.000000138162 -868.478457206540 -0.000000396590 -868.478457353645 -0.000000147104 -868.478457395311 -0.000000041667 -868.478457399673 -0.000000004361 -868.478457400094 -0.000000000421 -868.478457400158 -0.000000000064 -868.478457400181 -0.000000000023 -868.478457400 21 8.645867799941e+02 -4.717703027901e+03 1.639754594500e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736133. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.72D-15 1.00D-09 XBig12= 8.36D+02 2.47D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.72D-15 1.00D-09 XBig12= 4.19D+02 3.36D+00. 102 vectors produced by pass 2 Test12= 9.72D-15 1.00D-09 XBig12= 1.25D+00 1.45D-01. 102 vectors produced by pass 3 Test12= 9.72D-15 1.00D-09 XBig12= 4.80D-04 2.42D-03. 73 vectors produced by pass 4 Test12= 9.72D-15 1.00D-09 XBig12= 8.03D-08 2.65D-05. 9 vectors produced by pass 5 Test12= 9.72D-15 1.00D-09 XBig12= 1.19D-11 2.38D-07. 2 vectors produced by pass 6 Test12= 9.72D-15 1.00D-09 XBig12= 1.61D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 492 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.382 -9.484 160.920 7.060 1.579 94.068 531.461 -67.420 320.360 30.511 1.681 153.083 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2218.900S 2018-04-19T13:03:36.000+02:00 -18.77132 -18.72156 -14.07492 -14.07189 -14.05668 -14.02502 -13.99988 -13.98421 -10.00056 -9.99008 -9.95175 -9.95102 -9.94875 -9.94499 -9.94211 -9.93921 -9.90809 -9.90411 -0.98869 -0.96047 -0.93531 -0.92266 -0.85786 -0.81237 -0.80386 -0.71884 -0.71679 -0.68746 -0.68196 -0.65697 -0.58010 -0.57476 -0.56618 -0.54366 -0.51083 -0.50382 -0.48568 -0.46638 -0.45705 -0.44800 -0.44342 -0.43802 -0.43047 -0.40631 -0.40166 -0.39348 -0.38436 -0.38118 -0.37959 -0.36610 -0.36285 -0.35263 -0.34432 -0.34292 -0.32433 -0.32296 -0.31798 -0.30561 -0.27954 -0.25649 -0.22904 -0.22647 -0.21684 -0.21427 -0.20002 -0.19414 -0.18115 -0.08251 -0.03749 0.01648 0.04937 0.06292 0.07064 0.07879 0.08627 0.09003 0.09323 0.09606 0.10647 0.10874 0.11086 0.12211 0.12787 0.12979 0.13225 0.14062 0.14412 0.14583 0.15787 0.16370 0.17566 0.17947 0.19073 0.19380 0.20434 0.20637 0.21483 0.22025 0.22595 0.23056 0.23875 0.24708 0.24984 0.25716 0.26553 0.27303 0.27976 0.28522 0.29108 0.30206 0.30873 0.31972 0.32144 0.33341 0.33536 0.34113 0.35546 0.35717 0.36327 0.38152 0.38767 0.39501 0.40390 0.40954 0.41424 0.42295 0.43650 0.44159 0.45991 0.46555 0.46872 0.47817 0.47863 0.51041 0.52138 0.52926 0.53529 0.54558 0.55803 0.56701 0.58680 0.61082 0.63549 0.64929 0.65828 0.67657 0.68104 0.70710 0.71681 0.75312 0.78696 0.79580 0.81611 0.82562 0.85058 0.86087 0.86413 0.89257 0.89784 0.91737 0.92982 0.93645 0.95081 0.97955 0.99009 1.01054 1.01501 1.02335 1.03780 1.04537 1.05520 1.06708 1.08331 1.09073 1.10190 1.11709 1.14333 1.15208 1.16801 1.18826 1.19794 1.21808 1.24066 1.28313 1.31318 1.32899 1.36791 1.37666 1.43488 1.47350 1.49843 1.55226 1.74002 1.77993 22.33628 22.45305 22.48714 22.49293 22.53930 22.54335 22.58254 22.60309 22.65237 22.69717 31.34867 31.47608 31.48872 31.50278 31.55691 31.58193 41.55071 41.58456 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.273286 -0.313264 -0.197543 -0.060961 -0.192559 -0.644213 0.017708 -0.041496 -0.043689 -0.443900 -0.472282 -0.304776 0.138117 -0.188600 -0.076011 0.162218 -0.598141 -0.623881 0.293301 0.232742 0.268716 0.235868 0.240005 0.222005 0.218336 0.279783 0.381361 0.314120 0.274947 0.230276 0.231411 0.227948 0.252384 0.253358 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N N N N C C C C C C C C C C -0.273286 -0.313264 -0.197543 -0.060961 -0.192559 0.051268 0.017708 -0.041496 0.249612 0.057558 0.003591 0.135564 0.138117 0.091182 -0.076011 0.162218 0.138494 0.109808 0.00000 1.44863572e+00 1.08209119e-01 1.03422972e+00 2.80381850e+02 -9.48443259e+00 1.60920410e+02 7.06007239e+00 1.57899869e+00 9.40677678e+01 -12.3837 -7.9455 -0.0010 -0.0009 -0.0007 3.0585 34.2641 35.4633 54.4543 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.0728 35.3575 54.3043 64.4375 82.7277 88.9334 97.4348 140.6944 156.7788 169.8875 173.5367 211.9575 218.7119 232.3345 246.7614 296.6090 334.2519 364.1989 381.5155 397.0053 424.7602 435.8302 539.8295 542.7970 580.2228 613.9233 629.1329 655.1424 678.9788 689.9807 745.8726 756.1662 784.9745 794.3611 821.7016 836.1793 868.0814 880.8841 892.8209 917.0323 935.7865 993.5659 1023.5331 1036.2368 1042.7234 1058.6069 1085.0483 1090.4470 1099.9561 1121.4371 1128.4256 1149.4994 1154.6816 1187.6457 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