Gaussian 09 GINC-KIMIK2020 CBGUSER 000280797 EM64L-G09RevD.01 27-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 265.11716099999984 0 1 AuxInfo=1/0/N:18,19,14,15,16,17,13,12,11,9,8,10,7,6,5,2,3,4,1/E:(1,2)(5,6)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,19.4/rA:39P4OOOO1N2C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;;;s7s8;s6s7;s7;s8;s11s12;s8;s10;s2;s3;s16;s17;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25692.inp" -scrdir="/scratch/" chk=000280797.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 000280797 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 31 16 16 16 16 14 12 12 12 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 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 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 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 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 R36 R37 R38 R39 1 1 1 1 2 3 4 6 7 7 7 8 8 8 9 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 3 4 5 16 17 6 10 9 10 11 9 12 14 20 15 13 21 13 22 23 24 25 26 27 28 29 18 30 31 19 32 33 34 35 36 37 38 39 1.7062 1.7231 1.7778 1.5786 1.5004 1.4976 1.4931 1.3313 1.4196 1.4949 1.426 1.4183 1.4158 1.5197 1.096 1.5145 1.4057 1.0936 1.4161 1.0967 1.0956 1.1074 1.1049 1.1037 1.1014 1.1004 1.1067 1.5322 1.1024 1.1045 1.5291 1.1067 1.1028 1.1061 1.1027 1.1035 1.1067 1.1033 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 2 2 2 3 3 4 1 1 1 4 9 9 10 9 9 12 7 7 8 6 6 7 7 7 13 8 8 13 11 11 12 8 8 8 24 24 25 10 10 10 27 27 28 2 2 2 18 18 30 3 3 3 19 19 32 16 16 16 34 34 35 17 17 17 37 37 38 1 1 1 1 1 1 2 3 4 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 16 17 6 10 10 11 11 12 14 14 8 20 20 7 15 15 13 21 21 13 22 22 12 23 23 24 25 26 25 26 26 27 28 29 28 29 29 18 30 31 30 31 31 19 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 101.25 108.1171 114.4629 95.5526 118.4837 116.4737 121.874 118.7128 109.1459 110.5818 120.9562 118.6747 120.3689 118.4742 120.5162 121.0036 121.7247 120.1502 118.1223 114.7596 123.4965 121.7363 120.0345 119.0343 120.9275 120.5066 119.549 119.9444 120.5831 119.6341 119.7815 111.1025 111.6023 111.4148 107.2042 107.3605 107.9438 110.05 111.7823 110.292 109.2225 106.9761 108.3821 111.7352 102.1315 108.8423 111.6933 112.5827 109.3246 110.4169 109.7829 103.5873 111.4618 112.3434 108.953 109.8284 111.7026 109.9318 108.6741 108.1392 108.4801 109.8883 110.5875 110.6417 108.3776 108.477 108.8068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 4 4 10 10 11 11 9 9 11 11 9 9 10 10 12 12 14 14 9 9 14 14 9 9 9 12 12 12 6 6 6 7 7 7 7 7 21 21 8 8 22 22 2 2 2 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 2 2 3 3 3 4 4 4 16 16 16 17 17 17 6 10 10 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 17 17 17 6 6 6 18 30 31 19 32 33 10 7 15 8 20 8 20 6 15 6 15 13 21 13 21 7 20 7 20 13 22 13 22 24 25 26 24 25 26 27 28 29 27 28 29 12 23 12 23 11 23 11 23 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 44.3532 -55.3695 173.0135 170.747 -79.505 44.7113 -75.7671 -179.538 54.7507 84.5571 -155.9238 -40.3928 -93.3504 29.9328 146.1665 -174.9167 -178.9447 0.0713 -179.7868 -0.4095 0.0587 179.436 173.7208 -5.3144 -6.122 174.8428 0.2542 179.5572 -179.8994 -0.5964 -0.446 -179.8354 178.6697 -0.7198 0.527 -179.3915 -178.5842 1.4973 -79.9678 39.6231 160.3688 99.1253 -141.2839 -20.5381 32.1475 153.6994 -85.6482 -148.9031 -27.3512 93.3012 -0.173 179.4163 -179.4626 0.1267 -0.2259 -179.8146 179.6923 0.1035 158.0199 -81.3267 39.1521 44.3117 164.9651 -74.5561 -79.1356 41.5177 161.9966 -175.8928 -56.2866 64.3436 61.8047 -178.5892 -57.959 -60.8045 58.8016 179.4319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 234 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 39 39 39 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= 12561 NPrTT= 62586 LenC2= 10622 LenP2D= 32415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.69D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 82 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00079 0.00150 0.00167 0.00273 0.00353 0.00391 0.00519 0.00592 0.01273 0.01384 0.01415 0.01759 0.01812 0.01838 0.01887 0.01900 0.01947 0.01989 0.02146 0.02467 0.04427 0.04613 0.04907 0.05368 0.05518 0.05643 0.05662 0.05805 0.05979 0.06726 0.06964 0.07070 0.07085 0.10694 0.11026 0.11833 0.12177 0.12773 0.13224 0.13661 0.14277 0.14721 0.15449 0.15806 0.15849 0.15916 0.15975 0.15999 0.16003 0.16015 0.16025 0.16063 0.16089 0.16124 0.16259 0.16413 0.17949 0.19011 0.19630 0.21031 0.22015 0.22913 0.23388 0.23578 0.23751 0.24832 0.25092 0.25898 0.26260 0.26875 0.29841 0.30399 0.30516 0.30982 0.32461 0.32658 0.32807 0.32927 0.32941 0.33045 0.33079 0.33128 0.33201 0.33250 0.33266 0.33290 0.33311 0.33387 0.33405 0.33502 0.33771 0.33903 0.34036 0.34164 0.34314 0.34367 0.34855 0.35641 0.35783 0.36764 0.38842 0.39934 0.41112 0.41816 0.42905 0.43836 0.44484 0.49178 0.55631 0.71994 RFO step: Lambda=-9.21253938D-09. 1 2 3 0.00119595 0.00000163 0.00000000 0.00000155 0.00000000 0.00000000 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 R36 R37 R38 R39 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 A62 A63 A64 A65 A66 A67 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 3.23088 3.26292 3.34122 2.98830 2.83443 2.82877 2.82319 2.49888 2.68453 2.82328 2.69197 2.67749 2.67821 2.87146 2.07067 2.85995 2.65852 2.06729 2.67420 2.07279 2.07042 2.09271 2.08646 2.08685 2.07691 2.08714 2.08969 2.88420 2.08627 2.08911 2.89132 2.08951 2.08300 2.09121 2.08389 2.08488 2.09090 2.08562 2.08636 1.85241 1.84747 1.98130 1.63634 2.03111 2.07449 2.11846 2.05774 1.90595 1.92787 2.09877 2.07428 2.11012 2.06665 2.10755 2.10888 2.12334 2.09154 2.06830 2.00581 2.17402 2.10334 2.09305 2.07935 2.11068 2.10483 2.08575 2.09259 2.10420 2.08846 2.09047 1.93842 1.94810 1.94512 1.87330 1.87094 1.88441 1.92909 1.92601 1.92842 1.90620 1.89502 1.87804 1.87323 1.84905 1.92038 1.96089 1.95101 1.90616 1.94854 1.90564 1.79173 1.94267 1.95650 1.91277 1.91865 1.92638 1.92872 1.90124 1.89152 1.89667 1.91406 1.93411 1.93739 1.88992 1.88466 1.90239 0.99942 -0.72501 -3.03108 2.10729 -2.29625 -0.11598 -1.01351 -2.89756 1.23905 2.29594 -1.88890 0.16944 -1.39873 0.75680 2.78549 -2.99168 -3.13332 0.00389 3.14113 -0.00127 0.00619 -3.13620 3.02448 -0.11292 -0.12391 3.02187 -0.00320 3.12334 -3.13809 -0.01155 -0.00664 3.13574 3.11899 -0.02181 0.00416 -3.13150 -3.12146 0.02607 -1.62933 0.46047 2.56902 1.49591 -2.69747 -0.58892 0.08546 2.19584 -2.01250 -3.06074 -0.95036 1.12448 0.00086 3.13165 -3.12540 0.00539 -0.00136 -3.13214 3.13427 0.00349 3.06910 -1.11643 0.98202 1.04338 3.14104 -1.04370 -1.10685 0.99081 3.08926 -3.03300 -0.94745 1.16910 1.11577 -3.08186 -0.96532 -1.03363 1.05193 -3.11472 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00134 0.00075 0.00078 0.00076 -0.00005 0.00004 0.00012 -0.00004 -0.00001 0.00002 0.00004 0.00035 0.00028 0.00029 0.00022 -0.00003 -0.00005 0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00005 -0.00005 -0.00002 0.00000 0.00003 -0.00377 -0.00371 -0.00371 -0.00382 -0.00376 -0.00376 -0.00038 -0.00041 -0.00040 -0.00030 -0.00033 -0.00033 0.00001 0.00001 0.00003 0.00002 0.00003 0.00003 0.00000 0.00001 -0.00024 -0.00024 -0.00027 -0.00038 -0.00038 -0.00040 -0.00030 -0.00029 -0.00032 0.00023 0.00022 0.00021 0.00021 0.00021 0.00020 0.00021 0.00021 0.00020 3.23090 3.26290 3.34116 2.98830 2.83437 2.82875 2.82313 2.49889 2.68455 2.82327 2.69195 2.67747 2.67823 2.87146 2.07066 2.85996 2.65854 2.06729 2.67417 2.07279 2.07042 2.09272 2.08644 2.08687 2.07691 2.08715 2.08968 2.88421 2.08629 2.08912 2.89136 2.08950 2.08300 2.09120 2.08389 2.08488 2.09089 2.08562 2.08636 1.85247 1.84740 1.98129 1.63634 2.03111 2.07452 2.11845 2.05775 1.90600 1.92786 2.09876 2.07428 2.11013 2.06664 2.10759 2.10884 2.12334 2.09153 2.06831 2.00580 2.17405 2.10333 2.09305 2.07935 2.11068 2.10484 2.08575 2.09258 2.10420 2.08847 2.09047 1.93842 1.94810 1.94512 1.87334 1.87089 1.88442 1.92910 1.92600 1.92843 1.90617 1.89504 1.87804 1.87312 1.84921 1.92039 1.96091 1.95103 1.90608 1.94857 1.90563 1.79171 1.94268 1.95650 1.91276 1.91870 1.92637 1.92870 1.90122 1.89152 1.89666 1.91409 1.93408 1.93738 1.88992 1.88467 1.90241 0.99877 -0.72566 -3.03169 2.10728 -2.29633 -0.11601 -1.01337 -2.89746 1.23913 2.29724 -1.88755 0.17078 -1.39798 0.75758 2.78625 -2.99173 -3.13328 0.00400 3.14109 -0.00128 0.00621 -3.13616 3.02483 -0.11264 -0.12361 3.02210 -0.00323 3.12329 -3.13807 -0.01154 -0.00662 3.13574 3.11896 -0.02187 0.00411 -3.13152 -3.12146 0.02610 -1.63310 0.45676 2.56532 1.49209 -2.70124 -0.59268 0.08509 2.19543 -2.01290 -3.06104 -0.95069 1.12415 0.00087 3.13166 -3.12538 0.00541 -0.00133 -3.13211 3.13428 0.00350 3.06885 -1.11668 0.98175 1.04300 3.14065 -1.04410 -1.10714 0.99052 3.08894 -3.03277 -0.94722 1.16930 1.11599 -3.08165 -0.96512 -1.03341 1.05214 -3.11452 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.008209 0.001196 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.108094e-08 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 R36 R37 R38 R39 1 1 1 1 2 3 4 6 7 7 7 8 8 8 9 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 3 4 5 16 17 6 10 9 10 11 9 12 14 20 15 13 21 13 22 23 24 25 26 27 28 29 18 30 31 19 32 33 34 35 36 37 38 39 1.7097 1.7267 1.7681 1.5813 1.4999 1.4969 1.494 1.3224 1.4206 1.494 1.4245 1.4169 1.4172 1.5195 1.0958 1.5134 1.4068 1.094 1.4151 1.0969 1.0956 1.1074 1.1041 1.1043 1.0991 1.1045 1.1058 1.5263 1.104 1.1055 1.53 1.1057 1.1023 1.1066 1.1027 1.1033 1.1065 1.1037 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 A65 A66 A67 2 2 2 3 3 4 1 1 1 4 9 9 10 9 9 12 7 7 8 6 6 7 7 7 13 8 8 13 11 11 12 8 8 8 24 24 25 10 10 10 27 27 28 2 2 2 18 18 30 3 3 3 19 19 32 16 16 16 34 34 35 17 17 17 37 37 38 1 1 1 1 1 1 2 3 4 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 16 17 6 10 10 11 11 12 14 14 8 20 20 7 15 15 13 21 21 13 22 22 12 23 23 24 25 26 25 26 26 27 28 29 28 29 29 18 30 31 30 31 31 19 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 106.1355 105.8521 113.5203 93.7552 116.3739 118.8595 121.3787 117.8995 109.2026 110.4589 120.2508 118.8472 120.9008 118.4102 120.7535 120.8299 121.6585 119.8363 118.5051 114.9246 124.5624 120.5125 119.9232 119.1379 120.9332 120.5981 119.5045 119.8965 120.5618 119.6602 119.7752 111.0634 111.6179 111.447 107.3321 107.1968 107.969 110.5289 110.3521 110.4904 109.2173 108.5768 107.6035 107.3283 105.9425 110.0297 112.3507 111.7849 109.2151 111.6433 109.1851 102.6587 111.3068 112.0992 109.5936 109.9308 110.3732 110.5076 108.9329 108.3759 108.6712 109.6676 110.8164 111.0045 108.2844 107.9833 108.9992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 4 4 10 10 11 11 9 9 11 11 9 9 10 10 12 12 14 14 9 9 14 14 9 9 9 12 12 12 6 6 6 7 7 7 7 7 21 21 8 8 22 22 2 2 2 30 30 30 31 31 31 3 3 3 32 32 32 33 33 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 2 2 3 3 3 4 4 4 16 16 16 17 17 17 6 10 10 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 16 16 16 17 17 17 6 6 6 18 30 31 19 32 33 10 7 15 8 20 8 20 6 15 6 15 13 21 13 21 7 20 7 20 13 22 13 22 24 25 26 24 25 26 27 28 29 27 28 29 12 23 12 23 11 23 11 23 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 57.2623 -41.5399 -173.6682 120.739 -131.5656 -6.6449 -58.0699 -166.018 70.9926 131.5478 -108.2258 9.7083 -80.1413 43.3614 159.5968 -171.4104 -179.5263 0.2227 179.9734 -0.0726 0.3548 -179.6912 173.2901 -6.47 -7.0993 173.1407 -0.1833 178.9542 -179.7993 -0.6618 -0.3807 179.6647 178.7048 -1.2498 0.2384 -179.4216 -178.8464 1.4936 -93.354 26.3829 147.1941 85.7093 -154.5538 -33.7426 4.8967 125.8125 -115.3078 -175.3675 -54.4517 64.4279 0.0493 179.4305 -179.0725 0.3087 -0.0779 -179.4584 179.5807 0.2002 175.8463 -63.9669 56.2655 59.7813 179.9681 -59.7995 -63.4176 56.7692 177.0016 -173.7781 -54.2847 66.9842 63.9291 -176.5775 -55.3086 -59.2224 60.271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 265.11716099999984 AuxInfo=1/0/N:18,19,14,15,16,17,13,12,11,9,8,10,7,6,5,2,3,4,1/E:(1,2)(5,6)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,19.4/rA:39P4OOOO1N2C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;;;s7s8;s6s7;s7;s8;s11s12;s8;s10;s2;s3;s16;s17;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.706164 0.000000 1.723059 2.650847 0.000000 1.777770 2.820967 2.592717 0.000000 1.578607 2.762907 2.838195 2.855622 0.000000 2.670385 3.365005 3.961538 1.493099 3.242476 0.000000 5.047757 5.557573 6.285764 3.708419 5.389817 2.382005 0.000000 7.523520 7.924871 8.739213 6.148900 7.788153 4.858736 2.478762 0.000000 6.350298 6.855849 7.447546 4.857546 6.754804 3.689536 1.419638 1.418252 0.000000 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74230 1.22725 0.95478 1.02603 1.05901 0.21620 1.82787 1.82971 1.83001 0.16601 0.16508 0.16496 0.53217 0.56022 0.56401 0.30774 0.23253 0.16930 1.13246 0.85933 0.94331 0.94886 1.29184 0.97321 1.12890 0.51432 0.29180 0.41544 1.13244 0.85939 0.93788 0.95371 1.16801 1.05732 1.17238 0.46551 0.34980 0.44451 1.13266 0.85905 0.95991 0.98825 0.92142 1.28754 1.11016 0.28362 0.52091 0.44084 1.13275 0.85898 0.97153 1.00685 1.19506 1.09552 1.01505 0.49535 0.43730 0.37626 1.16029 0.82964 0.92965 0.86835 0.76920 0.91377 1.05000 0.00538 0.28735 0.23541 1.17438 0.81390 0.75493 0.45202 0.88957 0.79095 0.91698 -0.13008 0.20732 -0.20406 1.17442 0.81401 0.75780 0.38524 0.90345 0.76044 0.90770 -0.15913 0.18726 -0.17605 1.17436 0.81391 0.74724 0.59586 0.91297 0.77738 0.92763 0.08631 0.25768 0.21195 1.17447 0.81391 0.77596 0.38613 0.88809 0.75704 0.89086 -0.04532 0.18992 0.05707 1.17438 0.81403 0.75304 0.57030 0.95074 0.75209 0.90880 0.13372 0.21413 0.08796 1.17441 0.81406 0.75406 0.55195 0.93208 0.76366 0.90933 0.18621 0.24392 0.07860 1.17441 0.81412 0.75529 0.52205 0.91365 0.75733 0.93534 -0.05060 0.24048 0.15361 1.17419 0.81432 0.72306 0.73444 0.88907 0.92552 0.91684 0.18022 0.23102 0.22571 1.17416 0.81432 0.72422 0.71011 0.95463 0.92696 0.86244 0.21575 0.22515 0.15067 1.17447 0.81420 0.75274 0.60651 0.92372 0.81670 0.82108 0.10924 0.11268 0.12047 1.17448 0.81425 0.75276 0.59652 0.94247 0.68770 0.92886 0.12283 0.06286 0.15875 1.17423 0.81442 0.72832 0.67374 0.87765 0.91586 0.92618 0.13098 0.19309 0.21586 1.17423 0.81441 0.72873 0.67153 0.89091 0.91120 0.91638 0.15618 0.18301 0.19491 0.51745 0.25985 0.51112 0.20541 0.51599 0.24929 0.51567 0.25438 0.50703 0.25684 0.50956 0.26428 0.51046 0.26352 0.50366 0.22938 0.51075 0.25659 0.50329 0.24956 0.51420 0.25814 0.51216 0.24511 0.51439 0.26440 0.51511 0.25726 0.50719 0.28131 0.50989 0.25632 0.50559 0.24950 0.50654 0.28467 0.50845 0.26199 0.50633 0.23822 -2.0401 -0.7730 5.2221 5.6595 -102.5505 -114.1563 -121.7603 1.7546 11.1449 5.0468 10.2718 -1.3339 -8.9379 1.7546 11.1449 5.0468 -159.5169 4.5002 25.1926 12.0740 10.4718 42.3624 -78.5817 -2.7114 23.1263 3.4680 -8048.0336 -1310.4974 -997.6376 -180.0712 86.5641 -376.0361 -42.5376 25.0473 -12.8762 -1563.2650 -1617.8134 -412.8559 50.3533 16.1979 -106.7229 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 0 0 0 0 0 265.11716099999984 AuxInfo=1/0/N:18,19,14,15,16,17,13,12,11,9,8,10,7,6,5,2,3,4,1/E:(1,2)(5,6)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,19.4/rA:39P4OOOO1N2C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;;;s7s8;s6s7;s7;s8;s11s12;s8;s10;s2;s3;s16;s17;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.709711 0.000000 1.726663 2.746872 0.000000 1.768095 2.775019 2.550964 0.000000 1.581342 2.753480 2.812096 2.885449 0.000000 2.663780 3.110435 3.912253 1.493969 3.431139 0.000000 5.032260 5.270804 6.229919 3.702593 5.581139 2.376101 0.000000 7.508906 7.639215 8.672188 6.136534 7.989470 4.851551 2.477588 0.000000 6.327207 6.607340 7.377242 4.840601 6.909585 3.677370 1.420590 1.416869 0.000000 3.854082 4.371933 4.860688 2.315515 4.584117 1.322352 1.494017 3.839448 2.527572 0.000000 5.195440 5.154583 6.644471 4.277325 5.531393 2.786993 1.424530 2.851859 2.449512 2.539160 0.000000 7.593823 7.535339 8.948811 6.474463 7.929991 5.041095 2.837030 1.417246 2.434520 4.330978 2.450775 0.000000 6.562007 6.402449 8.039486 5.682220 6.810105 4.192264 2.451096 2.460262 2.811825 3.824781 1.406831 1.415123 0.000000 8.869432 9.047153 9.917199 7.388752 9.393208 6.210090 3.868466 1.519513 2.553085 5.078695 4.371233 2.554375 3.856040 0.000000 4.461595 5.257090 4.994613 2.707471 5.291698 2.511914 2.611234 4.397100 2.982501 1.513419 3.914422 5.255174 5.059896 5.301732 0.000000 2.800607 1.499914 3.304220 3.180400 4.144694 3.451697 5.322985 7.532438 6.511043 4.471554 5.351288 7.529430 6.536619 8.842995 5.227583 0.000000 2.764233 3.884795 1.496919 3.798214 3.135006 5.153810 7.462864 9.909596 8.608764 6.087278 7.846223 10.175286 9.236613 11.151489 6.129404 4.643356 0.000000 3.894478 2.437802 4.744407 4.036983 5.016144 3.722668 5.035653 6.964500 6.172997 4.604502 4.788628 6.767693 5.753411 8.282237 5.619153 1.526253 6.084055 0.000000 3.440950 4.050931 2.504235 4.875489 3.582061 6.073455 8.443886 10.920000 9.685560 7.165412 8.623772 11.033596 9.971558 12.238161 7.413026 4.881849 1.530022 6.269027 0.000000 6.576567 7.007195 7.407100 4.934728 7.257235 4.036439 2.183494 2.165650 1.095750 2.739606 3.445437 3.422756 3.907544 2.738463 2.590710 6.831577 8.612855 6.666869 9.801978 0.000000 4.467982 4.322038 6.038041 3.887220 4.697227 2.447071 2.177986 3.945713 3.438335 2.743967 1.093960 3.446895 2.181318 5.465125 4.244460 4.711074 7.189724 4.183608 7.833003 4.346976 0.000000 8.628539 8.501873 10.016535 7.558307 8.911076 6.111978 3.933875 2.177824 3.430566 5.427827 3.441328 1.096873 2.180151 2.758654 6.323584 8.483572 11.238793 7.617340 12.062588 4.329476 4.350513 0.000000 6.970017 6.657637 8.542416 6.329924 7.082475 4.844799 3.443119 3.449384 3.907396 4.705783 2.169110 2.177806 1.095618 4.730756 6.034367 6.874152 9.697191 5.962418 10.295466 5.003091 2.511383 2.505927 0.000000 9.297287 9.325487 10.280637 7.806154 9.960955 6.650632 4.381975 2.178266 3.110968 5.547350 4.869861 3.057896 4.332615 1.107417 5.745849 8.949261 11.587305 8.296797 12.645657 3.220336 5.944756 3.147710 5.156677 0.000000 8.941221 9.295259 9.859061 7.358177 9.478026 6.332598 4.112069 2.182694 2.706216 5.092799 4.890764 3.439029 4.618816 1.104107 5.008443 9.107469 11.038737 8.715557 12.222328 2.469431 5.962488 3.770329 5.571414 1.781554 0.000000 9.636860 9.815387 10.774908 8.228248 10.031225 6.988075 4.617026 2.180719 3.413766 5.914804 4.890424 2.734539 4.123363 1.104315 6.224823 9.698075 11.971624 9.075125 13.032622 3.712980 5.965216 2.543127 4.829444 1.780173 1.786299 0.000000 3.908574 4.914521 4.144917 2.209036 4.808604 2.651227 3.524014 5.480424 4.064983 2.159849 4.692518 6.273227 5.945205 6.398601 1.099053 4.950782 5.198274 5.633372 6.553342 3.679015 4.812225 7.354822 6.854823 6.828515 6.073289 7.317267 0.000000 5.206482 6.150354 5.775463 3.527532 5.795800 3.253952 2.869498 4.244056 2.920291 2.161703 4.190916 5.210009 5.186506 4.993370 1.104469 6.256634 6.762167 6.615811 8.101165 2.383116 4.647285 6.227363 6.191457 5.590257 4.541887 5.831386 1.796347 0.000000 5.174252 5.744661 5.561719 3.417735 6.184503 3.201465 2.940968 4.323229 2.971654 2.164470 4.302399 5.324528 5.313663 5.037686 1.105815 5.426394 6.785675 5.710195 8.048759 2.365032 4.763910 6.349589 6.333338 5.291967 4.717854 6.058489 1.790280 1.783652 0.000000 3.388372 2.092426 3.465734 4.029197 4.684398 4.503340 6.416761 8.606262 7.579884 5.520449 6.446522 8.605517 7.609028 9.891601 6.158745 1.104008 4.632084 2.197682 4.613208 7.855578 5.782139 9.543819 7.904987 9.953809 10.144687 10.763485 5.771470 7.202998 6.312121 0.000000 2.808361 2.146571 3.043722 2.632327 4.333568 3.088690 4.910744 7.112022 5.981812 3.900840 5.228769 7.311886 6.473399 8.334014 4.406895 1.105510 4.506828 2.191800 5.056027 6.147767 4.769108 8.314912 6.977169 8.427776 8.492053 9.255922 4.075902 5.477000 4.512282 1.801209 0.000000 2.867300 4.284381 2.133361 3.818558 2.750643 5.090656 7.314262 9.731504 8.449612 5.973271 7.685881 9.987907 9.057616 10.971605 6.014130 5.248880 1.105719 6.589218 2.189299 8.465928 7.039995 11.041159 9.514030 11.503958 10.825275 11.731467 5.109243 6.492261 6.806277 5.410658 5.105094 0.000000 3.611911 4.698466 2.044250 4.297616 4.152988 5.752224 7.979239 10.372024 9.019233 6.535553 8.515551 10.763934 9.920283 11.527458 6.336507 5.206987 1.102277 6.702682 2.196576 8.896058 7.951799 11.846161 10.460575 11.928145 11.331829 12.395673 5.315466 6.956950 6.895177 5.116258 4.897812 1.804183 0.000000 4.804018 3.409896 5.422957 4.752559 6.039661 4.464748 5.504691 7.208028 6.471272 5.143287 5.362978 7.081848 6.215345 8.409950 6.016899 2.169227 6.799443 1.106618 6.998826 6.894615 4.926744 7.884436 6.464014 8.279769 8.855921 9.245712 6.072501 7.052299 5.905768 2.540349 2.556135 7.397073 7.295694 0.000000 3.869476 2.715610 4.977472 3.690479 4.879550 3.003462 4.015165 5.904516 5.162939 3.773832 3.699700 5.674564 4.657013 7.255777 4.940506 2.171951 6.355408 1.102749 6.719639 5.741265 3.152198 6.537022 4.911993 7.320897 7.720955 8.017731 5.129701 5.867780 5.067161 3.106632 2.518690 6.703061 7.005667 1.797930 0.000000 4.291671 2.653655 5.244049 4.774829 5.166567 4.422566 5.736556 7.616752 6.932587 5.412960 5.249450 7.237532 6.104407 8.983767 6.541100 2.174047 6.441514 1.103271 6.390129 7.527742 4.502312 8.013463 6.120486 9.021901 9.492627 9.697880 6.551342 7.491252 6.715860 2.547521 3.104330 6.928961 7.162566 1.792090 1.792272 0.000000 4.430954 5.135787 3.453763 5.814816 4.348150 7.043544 9.396329 11.867862 10.619904 8.098313 9.593762 11.998543 10.940863 13.171605 8.265242 5.986238 2.169043 7.370414 1.106457 10.703187 8.802834 13.028559 11.259201 13.615845 13.113067 13.952462 7.358336 8.881197 8.933160 5.681914 6.138973 2.551989 2.531516 8.095911 7.817135 7.460679 0.000000 3.815350 4.040899 2.728867 5.180955 4.289347 6.370056 8.735266 11.194094 9.962972 7.463924 8.920042 11.312936 10.258779 12.499543 7.710784 4.581370 2.181566 5.988225 1.103665 10.069808 8.139439 12.338554 10.581740 12.816889 12.515243 13.338826 6.862825 8.502762 8.220115 4.084876 4.795480 3.106140 2.554125 6.590002 6.595526 6.102552 1.791245 0.000000 3.177083 3.631721 2.831372 4.832415 2.999865 5.829256 8.179238 10.649155 9.493125 7.019053 8.186209 10.628870 9.482763 12.031339 7.478021 4.702885 2.184232 5.938120 1.104052 9.728734 7.309895 11.620537 9.706294 12.468593 12.095161 12.766469 6.728262 8.150655 8.177790 4.522561 5.068928 2.516411 3.112489 6.776257 6.346610 5.909350 1.788150 1.797327 0.000000 0.7414683 0.1396545 0.1311215 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= 227 227 227 227 228 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 62586 LenC2= 10575 LenP2D= 32316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.67D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1202.45493617605 -1202.04792563612 0.407010539923 -1202.59602105451 -0.548095418389 -1201.54548536575 1.050535688762 -1203.01146639113 -1.465981025379 -1203.01877572070 -0.007309329568 -1203.04208319077 -0.023307470071 -1203.04430828218 -0.002225091407 -1203.04444535743 -0.000137075253 -1203.04447767575 -0.000032318324 -1203.04448578753 -0.000008111775 -1203.04448394900 0.000001838525 -1203.04448640737 -0.000002458367 -1203.04448636262 0.000000044754 -1203.04448644591 -0.000000083292 -1203.04448645612 -0.000000010213 -1203.04448645642 -0.000000000301 -1203.04448645646 -0.000000000039 -1203.04448645654 -0.000000000080 -1203.04448646 19 1.197695749553e+03 -5.992154100998e+03 2.007028699806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.02633114e-01 -3.04132799e-01 2.05451478e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 15 8 8 8 8 7 6 6 6 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 1 1 1 1 0.000596599 0.000007655 -0.000693700 -0.000229547 0.000398531 0.000277612 -0.001129975 -0.000184056 0.001178111 -0.002240563 0.000299068 0.001099152 -0.000045475 0.000126246 0.000072889 -0.006013879 0.000486506 0.003559073 0.001079210 -0.000228911 -0.000069723 0.000055031 0.000004684 0.000081482 -0.000208942 -0.000397488 0.000316848 0.006470680 -0.000859197 -0.003694349 -0.000098277 0.000424196 -0.000359387 -0.000043612 -0.000025098 -0.000010132 0.000114810 -0.000028543 -0.000024768 0.000003655 0.000014420 0.000013086 0.000652489 0.000148960 -0.000731875 0.000173887 0.000095871 0.000145998 0.000448268 0.000174887 -0.000628392 -0.000020834 0.000017002 -0.000069357 -0.000125063 0.000044941 -0.000146862 -0.000029791 -0.000079227 -0.000045610 -0.000014150 0.000012828 0.000024536 0.000000094 0.000017028 0.000007845 0.000001724 0.000018802 0.000003439 0.000004478 0.000004434 0.000007180 -0.000001003 0.000002048 -0.000002066 0.000003554 -0.000001585 0.000003159 0.000503488 -0.000091034 0.000011826 0.000269259 0.000293011 -0.000131544 -0.000354334 -0.000098146 0.000099732 -0.000324219 0.000167234 -0.000619886 0.000297350 -0.000644101 0.000142401 -0.000061704 -0.000124603 0.000222841 0.000227393 -0.000002135 -0.000068844 0.000163378 0.000343882 0.000626397 -0.000362597 0.000325681 -0.000524611 0.000229692 -0.000669384 -0.000076546 0.000033186 -0.000025212 0.000034155 -0.000003054 -0.000024246 -0.000038452 -0.000021204 0.000055050 0.000008341 0.006470680 0.001022829 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1203.04704467682 -1203.04705081729 -0.000006140469 -1203.04705076747 0.000000049811 -1203.04705082413 -0.000000056657 -1203.04705082446 -0.000000000332 -1203.04705082509 -0.000000000629 -1203.04705082513 -0.000000000032 -1203.04705082513 -0.000000000005 -1203.04705083 8 1.197727893983e+03 -5.990668596476e+03 2.006275176192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 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 V V V V V V V V V V V V V V V V V -76.513921 -18.818784 -18.791773 -18.791409 -18.747900 -14.055743 -9.962146 -9.958060 -9.957870 -9.928095 -9.923739 -9.912535 -9.910895 -9.910392 -9.906935 -9.904623 -9.899052 -9.890217 -9.888624 -6.482756 -4.699421 -4.698730 -4.698624 -0.992485 -0.951546 -0.929036 -0.881043 -0.818032 -0.779597 -0.706123 -0.697248 -0.689996 -0.685231 -0.662004 -0.624874 -0.595053 -0.570562 -0.565494 -0.538926 -0.522286 -0.491135 -0.466452 -0.454278 -0.447126 -0.428448 -0.424168 -0.418995 -0.408493 -0.401658 -0.397427 -0.390550 -0.384013 -0.378963 -0.371455 -0.367231 -0.361144 -0.350281 -0.346789 -0.343897 -0.339421 -0.335596 -0.327568 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0.809278 0.837632 0.858873 0.863711 0.881850 0.884843 0.892590 0.901803 0.930491 0.949975 0.957998 0.968574 0.970876 0.977884 0.993003 1.012295 1.037444 1.047393 1.062012 1.065055 1.068167 1.078211 1.081979 1.085745 1.091997 1.101350 1.121257 1.138028 1.150463 1.157822 1.166603 1.204161 1.241370 1.247405 1.272934 1.284844 1.291087 1.359510 1.434621 1.477994 1.532104 1.541471 1.599294 1.803352 4.630748 4.674572 4.782367 6.208774 22.296841 22.467650 22.483537 22.516188 22.548922 22.609022 22.612501 22.623290 22.625727 22.631060 22.682311 22.706238 22.782438 31.497655 41.429098 41.448825 41.490933 41.567779 166.562788 106.133443 29.117292 29.117338 29.117842 29.118586 22.046771 15.954379 15.960383 15.960676 15.954524 15.956092 15.953490 15.955399 15.955197 15.954397 15.955048 15.956038 15.956835 15.956599 15.609740 14.676387 14.676382 14.674459 2.441082 2.554429 2.661186 2.839915 2.043631 1.631880 1.589857 1.574212 1.635074 1.576964 1.498932 1.511429 1.850575 1.600597 1.545031 1.433557 1.874914 1.782820 1.401771 1.369284 1.559667 1.467584 1.397859 1.199089 1.598254 1.197565 1.222183 1.512476 1.377794 0.933111 1.552437 1.377372 1.627339 1.363799 1.278094 1.211147 1.334029 1.365939 1.248799 1.440058 1.250308 1.486148 1.418920 1.922075 1.901583 1.924078 1.789314 2.195500 2.157934 2.314190 2.226101 1.239979 1.638784 1.661043 3.466663 1.399835 2.850512 1.781759 2.829744 2.777611 2.221931 1.185103 1.770935 1.068486 1.518321 1.217215 1.203494 1.196516 1.566615 1.624205 1.154361 1.600309 1.228692 1.167764 1.250682 1.073000 1.074446 1.014394 1.054688 1.062908 1.201410 1.153680 1.086729 1.369018 1.077791 1.185901 1.253230 1.362666 1.280748 1.118617 1.321132 1.412240 1.392397 1.296247 1.415061 1.277486 1.596321 1.417944 1.515451 1.367928 1.361391 1.546839 1.327872 1.431976 1.403114 1.549437 1.680274 1.913695 1.828597 1.731913 2.033462 1.872620 1.980861 1.615457 2.114168 2.425951 1.671174 2.094357 2.236890 1.937586 2.275131 2.363259 1.830450 2.533488 2.715391 2.006303 1.940504 1.724496 1.631057 2.222646 2.218605 2.353828 2.709455 2.565462 2.757065 2.169249 2.730454 2.393587 2.345426 2.324071 2.516537 2.144178 2.631373 2.615735 2.680439 2.662725 2.394459 2.555106 2.716180 2.600716 2.818391 2.716107 3.107697 2.980132 2.898475 2.868409 2.990252 2.885453 2.999237 2.922277 2.771123 2.942520 2.982016 2.883499 2.819628 2.821866 2.672118 2.669487 2.582888 2.685456 2.688403 2.690036 2.627758 2.687825 2.891906 2.906495 2.896399 2.841288 2.633057 2.913898 2.762756 2.671314 2.672536 2.732703 2.829178 3.057224 4.027060 2.935694 4.829418 4.621321 5.023714 5.415854 11.458922 11.487222 11.477176 25.439296 57.412618 57.406131 57.404823 57.417637 57.409899 57.400649 57.381381 57.392834 57.385803 57.390588 57.386930 57.397424 57.381837 80.065426 105.850546 105.850847 105.848726 105.840994 431.409670 1.197727893983D+03 PT25580.500S 2018-04-27T20:40:02.000+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 35 36 37 38 39 P O O O O N C C C 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 H H H H 1.424835 -0.499477 -0.540940 -0.504354 -0.584663 -0.049042 0.334096 0.444863 -0.505295 0.111860 -0.359183 -0.408272 -0.215691 -0.814388 -0.758426 -0.251808 -0.241472 -0.650331 -0.641490 0.222700 0.283473 0.234719 0.229957 0.236126 0.226162 0.226019 0.266969 0.232666 0.247150 0.227657 0.242732 0.221203 0.227631 0.211498 0.233789 0.244918 0.208796 0.229562 0.255454 0.00000 -14.05574 -9.96215 -9.95806 -9.95787 -9.92810 -9.92374 -9.91254 -9.91090 -9.91039 -9.90693 -9.90462 -9.89905 -9.89022 -9.88862 -6.48276 -4.69942 -4.69873 -4.69862 -0.99248 -0.95155 -0.92904 -0.88104 -0.81803 -0.77960 -0.70612 -0.69725 -0.69000 -0.68523 -0.66200 -0.62487 -0.59505 -0.57056 -0.56549 -0.53893 -0.52229 -0.49113 -0.46645 -0.45428 -0.44713 -0.42845 -0.42417 -0.41899 -0.40849 -0.40166 -0.39743 -0.39055 -0.38401 -0.37896 -0.37146 -0.36723 -0.36114 -0.35028 -0.34679 -0.34390 -0.33942 -0.33560 -0.32757 -0.32410 -0.31947 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1.03744 1.04739 1.06201 1.06506 1.06817 1.07821 1.08198 1.08574 1.09200 1.10135 1.12126 1.13803 1.15046 1.15782 1.16660 1.20416 1.24137 1.24740 1.27293 1.28484 1.29109 1.35951 1.43462 1.47799 1.53210 1.54147 1.59929 1.80335 4.63075 4.67457 4.78237 6.20877 22.29684 22.46765 22.48354 22.51619 22.54892 22.60902 22.61250 22.62329 22.62573 22.63106 22.68231 22.70624 22.78244 31.49765 41.42910 41.44882 41.49093 41.56778 166.56279 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.51392 -18.81878 -18.79177 -18.79141 -18.74790 -14.05574 -9.96215 -9.95806 -9.95787 -9.92810 -9.92374 -9.91254 -9.91090 -9.91039 -9.90693 -9.90462 -9.89905 -9.89022 -9.88862 -6.48276 -4.69942 -4.69873 -4.69862 -0.99248 -0.95155 -0.92904 -0.88104 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0.00571 0.02520 0.01056 -0.01654 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74229 1.22725 0.95466 1.02624 1.05895 0.21773 1.82823 1.83005 1.82930 0.16581 0.16502 0.16525 0.53769 0.56326 0.55480 0.32069 0.22241 0.18210 1.13246 0.85933 0.94036 0.96244 1.29790 0.95189 1.14327 0.51920 0.26242 0.43016 1.13245 0.85936 0.94091 0.95132 1.09770 1.16352 1.13157 0.38067 0.41496 0.44736 1.13266 0.85903 0.96155 0.98827 0.94372 1.25890 1.11675 0.30094 0.49559 0.44104 1.13275 0.85900 0.97065 1.00794 1.18571 1.07812 1.04305 0.49453 0.42408 0.39669 1.16027 0.82965 0.92785 0.86489 0.81058 0.90534 1.02502 0.02377 0.27192 0.24106 1.17437 0.81390 0.75497 0.45586 0.88959 0.80370 0.90584 -0.12593 0.17107 -0.17458 1.17442 0.81401 0.75800 0.38500 0.89807 0.77830 0.89536 -0.13016 0.13630 -0.15579 1.17436 0.81390 0.74748 0.60340 0.90708 0.79552 0.91543 0.10230 0.24200 0.22652 1.17447 0.81391 0.77636 0.37654 0.88127 0.77886 0.87995 -0.04167 0.16707 0.06851 1.17438 0.81403 0.75282 0.56859 0.94351 0.77163 0.89695 0.14630 0.19742 0.09690 1.17441 0.81406 0.75360 0.55388 0.92495 0.78277 0.89848 0.17470 0.23162 0.07706 1.17441 0.81412 0.75524 0.52162 0.90715 0.77826 0.92108 -0.03756 0.22298 0.16193 1.17419 0.81432 0.72319 0.73370 0.88727 0.92710 0.91739 0.17421 0.23543 0.22605 1.17415 0.81431 0.72311 0.72382 0.96424 0.91519 0.86757 0.26805 0.19365 0.15151 1.17447 0.81422 0.75319 0.60406 0.96012 0.76168 0.84066 0.16274 0.04354 0.11669 1.17448 0.81425 0.75195 0.60013 0.79696 0.79870 0.96550 0.06605 0.10663 0.18385 1.17423 0.81437 0.72816 0.67656 0.91269 0.88981 0.91526 0.19617 0.15167 0.19160 1.17423 0.81442 0.72858 0.67215 0.88230 0.92041 0.91599 0.13999 0.20450 0.19504 0.51794 0.24082 0.51139 0.21157 0.51577 0.24946 0.51573 0.25428 0.50687 0.25593 0.51049 0.26455 0.50953 0.26313 0.50379 0.20288 0.50549 0.24948 0.50513 0.25558 0.51548 0.25643 0.51375 0.25788 0.51177 0.25219 0.51466 0.25727 0.50671 0.28976 0.50782 0.24091 0.50827 0.25778 0.50646 0.27931 0.50835 0.26489 0.50740 0.24154 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 35 36 37 38 39 P O O O O N C C C 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 H H H H 1.408298 -0.499431 -0.519826 -0.498457 -0.592508 -0.060357 0.331209 0.446484 -0.527992 0.124741 -0.362517 -0.385522 -0.219244 -0.812856 -0.795592 -0.231377 -0.258511 -0.650510 -0.647619 0.241241 0.277037 0.234775 0.229991 0.237199 0.224956 0.227348 0.293330 0.245037 0.239287 0.228096 0.228374 0.236038 0.228070 0.203534 0.251263 0.233946 0.214234 0.226770 0.251062 0.00000 -7.70317448e-01 -7.61783591e-01 1.48007136e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9580 -1.9363 3.7620 4.6621 -95.3402 -117.6185 -121.2015 1.9769 5.8159 7.5569 16.0465 -6.2318 -9.8148 1.9769 5.8159 7.5569 -92.8030 -37.9312 -28.6813 -5.3540 0.9583 23.5175 -71.9079 -23.8512 6.1472 3.7425 -7833.9521 -1436.8730 -884.1316 -360.7179 92.7007 -725.0459 -128.7339 13.2835 -120.7033 -1592.7605 -1637.5051 -399.0533 41.1131 49.9498 -241.5780 0 -1203.0470508 5.156E-9 8.72E-6 11.9302142,-4.6331826,-7.2970316,1.4697786,4.3239768,5.6183492 C01 [X(C13H20N1O4P1)] -0.7703174 -0.7617836 1.4800714 @ 0.000020764 0.000021170 -0.000015739 -0.000019137 -0.000015977 0.000020296 -0.000011986 0.000008532 0.000001771 -0.000014062 -0.000012733 0.000005509 -0.000004491 -0.000008798 0.000004322 -0.000024332 0.000015694 0.000011002 0.000005417 -0.000004129 0.000003535 0.000000948 0.000007169 0.000002508 -0.000000740 -0.000003606 0.000000515 0.000026566 -0.000016682 -0.000014627 0.000003189 0.000002304 0.000001151 -0.000001267 -0.000002099 0.000000075 0.000001578 -0.000000951 0.000000707 -0.000001975 0.000001668 0.000000257 0.000002995 0.000007638 -0.000002136 0.000026338 0.000029046 -0.000029405 -0.000001898 -0.000008321 0.000006307 -0.000008539 -0.000016613 0.000005873 0.000013025 0.000004097 -0.000007228 0.000000427 0.000002758 0.000001468 -0.000000414 0.000002989 -0.000000031 -0.000000467 0.000001201 0.000000489 -0.000001362 0.000001452 0.000000325 -0.000000295 -0.000004265 0.000002040 0.000001708 -0.000003113 0.000002146 0.000001555 -0.000001459 0.000003804 -0.000003235 -0.000000231 -0.000000860 -0.000000563 -0.000000672 0.000004833 -0.000002110 -0.000004445 0.000000229 -0.000003242 -0.000001799 0.000006602 -0.000002747 -0.000003379 0.000000418 -0.000006744 0.000000058 0.000003255 0.000000914 -0.000000612 -0.000001943 -0.000003175 0.000000351 -0.000008229 0.000002153 -0.000000166 0.000003649 0.000003446 0.000000294 -0.000006549 0.000003115 -0.000001114 -0.000002299 -0.000002800 0.000001761 -0.000002491 0.000001442 0.000002983 -0.000001549 265.11716099999984 AuxInfo=1/0/N:18,19,14,15,16,17,13,12,11,9,8,10,7,6,5,2,3,4,1/E:(1,2)(5,6)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,19.4/rA:39P4OOOO1N2C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;;;s7s8;s6s7;s7;s8;s11s12;s8;s10;s2;s3;s16;s17;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000280797 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H20NO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.11716099999984 0 1 AuxInfo=1/0/N:18,19,14,15,16,17,13,12,11,9,8,10,7,6,5,2,3,4,1/E:(1,2)(5,6)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,19.4/rA:39P4OOOO1N2C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;;;s7s8;s6s7;s7;s8;s11s12;s8;s10;s2;s3;s16;s17;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28890.inp" -scrdir="/scratch/" chk=000280797-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 000280797 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 31 16 16 16 16 14 12 12 12 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 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 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 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 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| 0.000150 0.000039 0.105621 0.027704 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.422246e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1583.6184412109 238 548 238 76 76 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 39 39 39 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 0 0 0 0 0 265.11716099999984 AuxInfo=1/0/N:18,19,14,15,16,17,13,12,11,9,8,10,7,6,5,2,3,4,1/E:(1,2)(5,6)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,19.4/rA:39P4OOOO1N2C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;;;s7s8;s6s7;s7;s8;s11s12;s8;s10;s2;s3;s16;s17;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.709710 0.000000 1.726663 2.746872 0.000000 1.768095 2.775019 2.550964 0.000000 1.581341 2.753479 2.812096 2.885449 0.000000 2.663779 3.110435 3.912253 1.493969 3.431138 0.000000 5.032260 5.270803 6.229919 3.702593 5.581139 2.376101 0.000000 7.508905 7.639214 8.672188 6.136534 7.989470 4.851551 2.477588 0.000000 6.327207 6.607340 7.377242 4.840602 6.909586 3.677371 1.420590 1.416869 0.000000 3.854083 4.371933 4.860688 2.315516 4.584117 1.322353 1.494017 3.839448 2.527572 0.000000 5.195440 5.154583 6.644472 4.277325 5.531393 2.786994 1.424530 2.851859 2.449512 2.539161 0.000000 7.593822 7.535338 8.948811 6.474463 7.929991 5.041096 2.837030 1.417247 2.434520 4.330978 2.450774 0.000000 6.562007 6.402449 8.039486 5.682221 6.810106 4.192264 2.451097 2.460262 2.811826 3.824782 1.406831 1.415123 0.000000 8.869432 9.047153 9.917199 7.388752 9.393208 6.210091 3.868467 1.519513 2.553085 5.078696 4.371233 2.554375 3.856041 0.000000 4.461595 5.257090 4.994614 2.707471 5.291699 2.511915 2.611233 4.397100 2.982500 1.513419 3.914422 5.255174 5.059896 5.301732 0.000000 2.800608 1.499914 3.304221 3.180400 4.144695 3.451697 5.322985 7.532438 6.511044 4.471554 5.351288 7.529430 6.536620 8.842996 5.227583 0.000000 2.764233 3.884795 1.496918 3.798214 3.135006 5.153809 7.462863 9.909596 8.608764 6.087278 7.846223 10.175285 9.236613 11.151489 6.129404 4.643356 0.000000 3.894478 2.437803 4.744408 4.036983 5.016145 3.722668 5.035653 6.964501 6.172998 4.604503 4.788628 6.767693 5.753411 8.282238 5.619153 1.526253 6.084055 0.000000 3.440950 4.050931 2.504234 4.875488 3.582060 6.073454 8.443886 10.919999 9.685560 7.165411 8.623772 11.033596 9.971558 12.238161 7.413026 4.881849 1.530021 6.269026 0.000000 6.576567 7.007195 7.407100 4.934728 7.257234 4.036440 2.183494 2.165650 1.095750 2.739606 3.445437 3.422757 3.907544 2.738464 2.590710 6.831577 8.612855 6.666869 9.801977 0.000000 4.467982 4.322038 6.038042 3.887220 4.697227 2.447072 2.177986 3.945713 3.438336 2.743967 1.093960 3.446894 2.181318 5.465126 4.244460 4.711075 7.189724 4.183609 7.833003 4.346976 0.000000 8.628538 8.501873 10.016535 7.558307 8.911076 6.111978 3.933875 2.177824 3.430565 5.427827 3.441328 1.096873 2.180150 2.758654 6.323583 8.483572 11.238793 7.617340 12.062587 4.329476 4.350512 0.000000 6.970016 6.657637 8.542417 6.329924 7.082474 4.844800 3.443120 3.449384 3.907397 4.705783 2.169110 2.177806 1.095618 4.730756 6.034367 6.874152 9.697190 5.962418 10.295465 5.003091 2.511382 2.505928 0.000000 9.297287 9.325488 10.280638 7.806154 9.960955 6.650633 4.381975 2.178267 3.110968 5.547350 4.869862 3.057897 4.332616 1.107417 5.745849 8.949261 11.587305 8.296797 12.645657 3.220337 5.944756 3.147710 5.156678 0.000000 8.941221 9.295259 9.859062 7.358178 9.478026 6.332598 4.112070 2.182694 2.706215 5.092799 4.890765 3.439029 4.618817 1.104106 5.008442 9.107469 11.038737 8.715557 12.222328 2.469432 5.962488 3.770329 5.571415 1.781553 0.000000 9.636860 9.815387 10.774909 8.228249 10.031225 6.988076 4.617027 2.180720 3.413766 5.914804 4.890425 2.734540 4.123363 1.104315 6.224823 9.698075 11.971624 9.075126 13.032622 3.712980 5.965216 2.543127 4.829445 1.780174 1.786299 0.000000 3.908574 4.914521 4.144917 2.209036 4.808604 2.651227 3.524014 5.480424 4.064983 2.159849 4.692518 6.273227 5.945206 6.398601 1.099053 4.950783 5.198274 5.633373 6.553342 3.679015 4.812226 7.354822 6.854823 6.828515 6.073289 7.317268 0.000000 5.206483 6.150354 5.775464 3.527533 5.795800 3.253953 2.869498 4.244055 2.920292 2.161704 4.190916 5.210009 5.186507 4.993370 1.104469 6.256634 6.762167 6.615812 8.101164 2.383116 4.647286 6.227363 6.191457 5.590257 4.541888 5.831387 1.796347 0.000000 5.174252 5.744660 5.561719 3.417735 6.184503 3.201465 2.940967 4.323229 2.971654 2.164469 4.302399 5.324528 5.313663 5.037686 1.105814 5.426393 6.785674 5.710195 8.048758 2.365032 4.763910 6.349588 6.333338 5.291967 4.717855 6.058489 1.790280 1.783652 0.000000 3.388372 2.092427 3.465735 4.029197 4.684398 4.503340 6.416761 8.606262 7.579884 5.520449 6.446522 8.605517 7.609028 9.891601 6.158746 1.104008 4.632084 2.197681 4.613208 7.855578 5.782139 9.543819 7.904987 9.953809 10.144686 10.763485 5.771471 7.202999 6.312120 0.000000 2.808361 2.146571 3.043722 2.632327 4.333568 3.088690 4.910744 7.112022 5.981813 3.900840 5.228770 7.311886 6.473400 8.334015 4.406896 1.105510 4.506828 2.191800 5.056026 6.147767 4.769109 8.314913 6.977170 8.427777 8.492053 9.255923 4.075903 5.477001 4.512282 1.801209 0.000000 2.867300 4.284380 2.133361 3.818558 2.750643 5.090656 7.314261 9.731504 8.449613 5.973271 7.685881 9.987907 9.057616 10.971605 6.014130 5.248881 1.105719 6.589218 2.189299 8.465928 7.039995 11.041158 9.514029 11.503958 10.825275 11.731467 5.109243 6.492261 6.806276 5.410658 5.105094 0.000000 3.611911 4.698466 2.044250 4.297616 4.152988 5.752224 7.979239 10.372024 9.019233 6.535553 8.515551 10.763934 9.920283 11.527458 6.336508 5.206987 1.102277 6.702682 2.196576 8.896058 7.951799 11.846161 10.460575 11.928145 11.331829 12.395673 5.315466 6.956950 6.895177 5.116259 4.897812 1.804183 0.000000 4.804018 3.409897 5.422957 4.752559 6.039662 4.464748 5.504691 7.208028 6.471272 5.143287 5.362978 7.081847 6.215345 8.409950 6.016899 2.169227 6.799443 1.106618 6.998826 6.894615 4.926745 7.884436 6.464014 8.279769 8.855921 9.245712 6.072501 7.052299 5.905768 2.540349 2.556136 7.397073 7.295694 0.000000 3.869476 2.715609 4.977472 3.690479 4.879550 3.003462 4.015165 5.904517 5.162939 3.773832 3.699701 5.674564 4.657013 7.255778 4.940507 2.171951 6.355407 1.102749 6.719639 5.741266 3.152199 6.537023 4.911993 7.320898 7.720956 8.017732 5.129702 5.867781 5.067161 3.106632 2.518691 6.703061 7.005667 1.797930 0.000000 4.291671 2.653656 5.244049 4.774829 5.166567 4.422566 5.736556 7.616752 6.932588 5.412960 5.249450 7.237532 6.104407 8.983767 6.541100 2.174047 6.441514 1.103271 6.390129 7.527742 4.502313 8.013463 6.120486 9.021901 9.492627 9.697881 6.551342 7.491253 6.715860 2.547521 3.104331 6.928960 7.162566 1.792090 1.792271 0.000000 4.430954 5.135786 3.453763 5.814816 4.348150 7.043543 9.396329 11.867862 10.619904 8.098314 9.593762 11.998543 10.940863 13.171606 8.265242 5.986239 2.169044 7.370414 1.106457 10.703187 8.802834 13.028558 11.259200 13.615845 13.113068 13.952462 7.358337 8.881197 8.933159 5.681915 6.138973 2.551989 2.531516 8.095911 7.817134 7.460679 0.000000 3.815350 4.040899 2.728867 5.180955 4.289347 6.370056 8.735266 11.194094 9.962972 7.463925 8.920042 11.312936 10.258779 12.499543 7.710785 4.581370 2.181567 5.988225 1.103665 10.069808 8.139440 12.338554 10.581740 12.816890 12.515243 13.338827 6.862825 8.502763 8.220115 4.084877 4.795480 3.106140 2.554125 6.590003 6.595526 6.102552 1.791245 0.000000 3.177083 3.631720 2.831372 4.832415 2.999865 5.829256 8.179238 10.649155 9.493126 7.019054 8.186209 10.628869 9.482763 12.031339 7.478022 4.702886 2.184233 5.938120 1.104053 9.728734 7.309895 11.620537 9.706294 12.468594 12.095161 12.766469 6.728262 8.150655 8.177789 4.522562 5.068927 2.516411 3.112490 6.776257 6.346610 5.909350 1.788150 1.797327 0.000000 C13H20NO4P 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 0 0 0 0 0 265.11716099999984 AuxInfo=1/0/N:18,19,14,15,16,17,13,12,11,9,8,10,7,6,5,2,3,4,1/E:(1,2)(5,6)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,19.4/rA:39P4OOOO1N2C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;;;s7s8;s6s7;s7;s8;s11s12;s8;s10;s2;s3;s16;s17;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7414681 0.1396545 0.1311215 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= 12561 NPrTT= 62586 LenC2= 10575 LenP2D= 32316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.67D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1202.45706106165 -1202.06598542672 0.391075634933 -1202.59686148986 -0.530876063140 -1201.56909892107 1.027762568790 -1203.01417933530 -1.445080414232 -1203.02242203983 -0.008242704528 -1203.04507864750 -0.022656607674 -1203.04703214518 -0.001953497673 -1203.04716430819 -0.000132163010 -1203.04719686147 -0.000032553286 -1203.04698674329 0.000210118180 -1203.04698437957 0.000002363724 -1203.04698749242 -0.000003112857 -1203.04698741851 0.000000073917 -1203.04698752904 -0.000000110533 -1203.04698753887 -0.000000009832 -1203.04698753926 -0.000000000384 -1203.04698753932 -0.000000000069 -1203.04698753936 -0.000000000033 -1203.04698754 19 1.197728264661e+03 -5.990669525962e+03 2.006275832550e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 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= 28441 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296883. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 5.26D+02 1.48D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.73D+02 2.36D+00. 117 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 4.97D-01 7.17D-02. 117 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.57D-04 8.59D-04. 72 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.70D-08 9.32D-06. 8 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.33D-12 1.21D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 6.98D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 551 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.803 -8.031 165.111 4.800 17.635 143.084 459.089 -9.038 292.235 13.503 59.031 282.293 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2843.800S 2018-04-27T20:52:04.000+02:00 -76.51391 -18.81877 -18.79177 -18.79140 -18.74789 -14.05573 -9.96213 -9.95806 -9.95787 -9.92809 -9.92373 -9.91253 -9.91089 -9.91039 -9.90692 -9.90462 -9.89905 -9.89022 -9.88862 -6.48275 -4.69941 -4.69872 -4.69862 -0.99248 -0.95154 -0.92903 -0.88104 -0.81803 -0.77960 -0.70612 -0.69725 -0.68999 -0.68523 -0.66200 -0.62487 -0.59505 -0.57056 -0.56549 -0.53892 -0.52228 -0.49113 -0.46645 -0.45428 -0.44712 -0.42844 -0.42416 -0.41899 -0.40849 -0.40165 -0.39742 -0.39055 -0.38401 -0.37896 -0.37145 -0.36723 -0.36114 -0.35028 -0.34679 -0.34389 -0.33942 -0.33559 -0.32756 -0.32410 -0.31946 -0.30958 -0.30431 -0.29932 -0.28816 -0.26674 -0.26095 -0.24840 -0.24512 -0.23915 -0.23554 -0.22718 -0.20992 -0.08384 -0.06403 -0.04105 -0.00586 -0.00488 0.01930 0.04413 0.05367 0.08191 0.08545 0.09242 0.09892 0.10091 0.10484 0.10986 0.11482 0.11902 0.13140 0.13385 0.13782 0.14414 0.14770 0.15507 0.15810 0.16155 0.16532 0.16758 0.16848 0.17536 0.18035 0.18557 0.18842 0.19352 0.19609 0.20189 0.21745 0.22869 0.23900 0.24305 0.24852 0.25267 0.25600 0.26095 0.26504 0.27109 0.27559 0.27978 0.28500 0.29009 0.29419 0.30155 0.30430 0.31966 0.32668 0.33349 0.33490 0.34421 0.35727 0.36347 0.37205 0.37450 0.39228 0.39697 0.40702 0.40734 0.41575 0.41742 0.42632 0.43101 0.43736 0.44364 0.45534 0.46293 0.48625 0.49606 0.50277 0.51673 0.52403 0.54164 0.57532 0.59303 0.61307 0.62707 0.64048 0.64256 0.65185 0.67829 0.68351 0.69768 0.71302 0.74588 0.75348 0.76545 0.78481 0.79044 0.80928 0.83763 0.85889 0.86372 0.88186 0.88485 0.89259 0.90182 0.93049 0.94998 0.95801 0.96858 0.97088 0.97791 0.99302 1.01230 1.03746 1.04740 1.06202 1.06506 1.06817 1.07824 1.08199 1.08576 1.09200 1.10137 1.12125 1.13804 1.15050 1.15780 1.16663 1.20415 1.24138 1.24743 1.27296 1.28484 1.29108 1.35955 1.43468 1.47799 1.53215 1.54147 1.59933 1.80338 4.63076 4.67460 4.78239 6.20878 22.29685 22.46765 22.48354 22.51620 22.54893 22.60902 22.61250 22.62329 22.62573 22.63107 22.68232 22.70624 22.78245 31.49767 41.42911 41.44883 41.49095 41.56779 166.56280 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 35 36 37 38 39 P O O O O N C C C 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 H H H H 1.408606 -0.499557 -0.519901 -0.498510 -0.592609 -0.060477 0.331504 0.446633 -0.528270 0.124897 -0.362467 -0.385641 -0.219263 -0.812779 -0.795677 -0.231257 -0.258477 -0.650534 -0.647587 0.241312 0.277005 0.234763 0.229995 0.237166 0.224933 0.227317 0.293303 0.245027 0.239270 0.228074 0.228331 0.236023 0.228058 0.203540 0.251270 0.233953 0.214242 0.226760 0.251026 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 19 P O O O O N C C C C C C C C C C C C C 1.408606 -0.499557 -0.519901 -0.498510 -0.592609 -0.060477 0.331504 0.446633 -0.286958 0.124897 -0.085462 -0.150878 0.010732 -0.123364 -0.018077 0.225147 0.205604 0.038229 0.044441 0.00000 -8.87437522e-01 -2.73715095e-01 -1.58180765e+00 2.93802501e+02 -8.03116722e+00 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