Gaussian 09 GINC-KIMIK2068 CBGUSER 000265700 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.19019999999983 0 1 AuxInfo=1/0/N:10,9,18,22,20,21,17,19,15,16,13,14,12,8,11,6,5,7,4,2,3,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:42OOOOCCCC3CCC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s1s3s5;s6;s5;s6;s1s8;s7;s8;s11;s12;s12;s13;s3;s14s17;s15;s16;s20s21;s9;s9;s9;s10;s10;s10;s2;s4;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29316.inp" -scrdir="/scratch/" chk=000265700.chk nprocshared=4 mem=3GB #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 000265700 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 16 16 16 16 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 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 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 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 20 20 21 21 22 7 11 5 29 7 18 6 30 6 7 9 8 10 12 11 13 23 24 25 26 27 28 14 15 16 17 31 19 32 20 33 21 34 19 35 36 37 38 39 22 40 22 41 42 1.4474 1.3829 1.4293 0.9822 1.4294 1.4475 1.4359 0.9939 1.5804 1.5735 1.5206 1.5152 1.524 1.5134 1.4029 1.4031 1.0982 1.1032 1.0942 1.0965 1.0977 1.0998 1.4059 1.4022 1.4013 1.3959 1.0926 1.3922 1.0866 1.3965 1.092 1.3979 1.0937 1.4019 1.0873 1.0956 1.0954 1.0937 1.0899 1.3997 1.0889 1.3982 1.0891 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 7 5 7 6 2 2 2 6 6 7 4 4 4 5 5 8 1 1 1 3 3 5 6 6 11 5 5 5 23 23 24 6 6 6 26 26 27 1 1 8 7 7 15 8 8 17 11 11 19 12 12 20 12 12 21 13 13 19 3 3 3 36 36 37 14 14 17 15 15 22 16 16 22 20 20 21 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 29 18 30 6 7 9 7 9 9 5 8 10 8 10 10 3 5 12 5 12 12 11 13 13 23 24 25 24 25 25 26 27 28 27 28 28 8 14 14 15 16 16 17 31 31 19 32 32 20 33 33 21 34 34 19 35 35 36 37 38 37 38 38 17 39 39 22 40 40 22 41 41 21 42 42 118.6776 110.8891 116.3073 110.4849 104.4564 107.849 110.8802 110.5407 112.2393 110.6307 107.5214 108.8847 104.7734 111.0126 110.509 113.7607 107.3232 112.7847 104.0034 104.0505 113.5622 115.0961 121.7118 121.0637 117.2163 110.8486 110.3426 113.0013 106.8354 107.6163 107.9469 111.6502 110.8782 110.4298 106.5828 108.735 108.4277 123.8883 113.2684 122.8433 119.8828 119.9775 120.1303 121.0837 119.1496 119.7666 118.2535 119.7348 122.0115 119.8148 119.6216 120.5634 119.8196 119.5032 120.6726 120.2374 119.9157 119.8468 109.6794 102.3301 110.2708 111.7027 110.9022 111.64 120.3393 119.7711 119.8888 120.0957 119.9168 119.9874 120.0822 119.8313 120.0862 120.0562 119.9404 120.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 11 11 11 7 7 29 29 29 18 18 18 7 7 7 30 30 30 2 2 2 7 7 7 9 9 9 2 2 2 6 6 6 9 9 9 2 2 2 6 6 6 7 7 7 4 4 5 5 10 10 4 4 4 5 5 5 8 8 8 1 1 3 3 5 5 6 6 13 13 6 6 11 11 1 1 8 8 7 7 16 16 7 7 15 15 8 8 31 31 11 11 32 32 12 12 33 33 12 12 34 34 13 13 35 35 15 15 40 40 16 16 41 41 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 7 7 7 11 11 5 5 5 7 7 7 18 18 18 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 3 5 12 8 14 6 7 9 1 5 12 36 37 38 5 8 10 4 8 10 4 8 10 4 8 10 1 3 12 1 3 12 1 3 12 23 24 25 23 24 25 23 24 25 11 13 11 13 11 13 26 27 28 26 27 28 26 27 28 15 16 15 16 15 16 1 14 1 14 17 31 17 31 19 32 19 32 20 33 20 33 21 34 21 34 19 35 19 35 17 39 17 39 22 40 22 40 22 41 22 41 14 39 14 39 21 42 21 42 20 42 20 42 76.6387 -37.3686 -162.7406 9.8731 -170.1401 171.4869 -70.8881 50.3779 47.6212 167.3728 -66.7445 -60.9023 -179.5993 61.5104 -62.7965 57.5619 179.6085 -167.2107 73.7861 -53.4077 77.0282 -41.975 -169.1688 -47.0078 -166.011 66.7952 -60.233 -176.2123 58.8811 53.3906 -62.5887 172.5047 178.3458 62.3664 -62.5402 53.7004 171.8469 -67.1955 -62.7 55.4464 176.404 173.3141 -68.5395 52.4181 -101.3187 77.6103 16.862 -164.209 142.2543 -38.8167 -67.5547 51.1337 171.3395 176.9098 -64.4018 55.8039 51.2501 169.9385 -69.8558 -145.3968 35.7126 -29.0658 152.0435 90.7173 -88.1733 0.8044 -179.1811 -178.1639 1.8506 179.6099 -0.5413 -1.4146 178.4341 179.1225 -1.0543 -0.8906 178.9326 -178.4807 1.6943 0.4082 -179.4168 178.5649 -2.2055 -0.323 178.9067 0.0676 -179.8166 -179.7803 0.3356 -0.5439 179.7739 179.6372 -0.045 -0.197 179.9178 179.6263 -0.2589 0.0264 179.821 -179.1941 0.6005 0.9479 -179.3703 -179.1678 0.514 -0.0987 -179.9531 179.7863 -0.068 0.1844 -179.9613 -179.6096 0.2447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13598 LenP2D= 43913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.65D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00410 0.00704 0.00820 0.01014 0.01132 0.01212 0.01361 0.01460 0.01543 0.01614 0.01866 0.02028 0.02073 0.02080 0.02087 0.02099 0.02101 0.02103 0.02108 0.02109 0.02110 0.02115 0.02119 0.02119 0.02143 0.02467 0.04046 0.04765 0.05575 0.05626 0.05778 0.05817 0.05832 0.06179 0.06941 0.07847 0.08444 0.09009 0.10056 0.10649 0.11332 0.13089 0.15010 0.15449 0.15793 0.15903 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16052 0.16079 0.16152 0.16245 0.16403 0.16570 0.18232 0.18589 0.20641 0.21980 0.21990 0.22004 0.22369 0.23528 0.24242 0.24716 0.24803 0.26380 0.27272 0.28809 0.30047 0.30397 0.31358 0.31775 0.33426 0.33698 0.33885 0.34010 0.34089 0.34203 0.34273 0.34300 0.34421 0.34462 0.34522 0.34581 0.34810 0.34897 0.34911 0.34939 0.35110 0.35164 0.36264 0.38032 0.39316 0.39892 0.41177 0.41592 0.41704 0.41727 0.42246 0.44486 0.45265 0.45465 0.45743 0.45851 0.45951 0.46047 0.46477 0.48253 0.50758 0.55155 RFO step: Lambda=-6.11717941D-07. 1 2 3 0.00126510 0.00000116 0.00000000 0.00000157 0.00000122 0.00000122 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 R40 R41 R42 R43 R44 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.76393 2.67737 2.78452 1.87590 2.78280 2.79491 2.80191 1.88871 2.98945 2.99786 2.90409 2.90615 2.90639 2.88795 2.67373 2.67964 2.08224 2.08123 2.08613 2.08207 2.08258 2.07875 2.66807 2.67880 2.67962 2.66375 2.06803 2.66142 2.06860 2.66730 2.06983 2.67169 2.06704 2.67613 2.06939 2.08506 2.08040 2.08731 2.07015 2.67387 2.07039 2.67115 2.07055 2.07062 2.03659 1.89552 2.00843 1.84452 1.83713 1.87269 1.92738 1.91841 1.95732 1.94603 1.90717 1.90962 1.82985 1.93341 1.92972 1.95095 1.92355 1.92665 1.83619 1.83476 1.95872 1.98558 2.13053 2.11013 2.04210 1.91236 1.94545 1.93010 1.88844 1.88617 1.89988 1.91494 1.92389 1.93383 1.86993 1.91383 1.90631 2.14374 2.00570 2.13372 2.09984 2.09932 2.08325 2.12537 2.07433 2.08345 2.08493 2.07374 2.12449 2.10045 2.08008 2.10265 2.09764 2.07706 2.10795 2.09062 2.09406 2.09850 1.93071 1.83423 1.93417 1.92607 1.91492 1.92260 2.08862 2.09222 2.10227 2.09773 2.08991 2.09554 2.09907 2.08899 2.09511 2.08820 2.09716 2.09782 1.19312 -0.82598 -2.97502 0.29421 -2.83931 3.12275 -1.11750 1.00674 0.87479 2.95089 -1.16542 -1.15768 3.04671 0.97024 -0.96122 1.15837 -3.02996 -2.89780 1.28028 -0.89243 1.37381 -0.73130 -2.90401 -0.80145 -2.90657 1.20392 -0.93736 -3.01138 1.12205 1.05154 -1.02248 3.11095 -3.04988 1.15928 -0.99047 1.04987 3.13962 -1.02749 -0.99312 1.09663 -3.07048 3.13017 -1.06326 1.05281 -1.87725 1.23204 0.22641 -2.94749 2.38698 -0.78692 -1.02556 1.02968 -3.14128 -3.07900 -1.02376 1.08847 1.04154 3.09678 -1.07418 -2.61847 0.56574 -0.52659 2.65762 1.55389 -1.54509 0.02396 -3.12629 -3.08652 0.04642 3.13630 -0.01386 -0.03602 3.09701 3.11205 -0.02254 -0.02152 3.12707 -3.09966 0.04567 -0.00030 -3.13815 3.09447 -0.08181 -0.00490 3.10200 0.00115 -3.13890 -3.13183 0.01130 -0.01536 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-0.00008 0.00036 0.00032 0.00027 0.00026 0.00037 0.00036 -0.00009 -0.00009 -0.00005 -0.00004 0.00011 0.00010 0.00014 0.00014 2.76481 2.67703 2.78405 1.87596 2.78193 2.79482 2.80163 1.88894 2.98950 2.99795 2.90428 2.90644 2.90659 2.88783 2.67388 2.67957 2.08213 2.08129 2.08613 2.08200 2.08257 2.07880 2.66811 2.67881 2.67958 2.66375 2.06804 2.66133 2.06866 2.66729 2.06985 2.67173 2.06703 2.67614 2.06938 2.08503 2.08033 2.08733 2.07014 2.67390 2.07040 2.67113 2.07056 2.07061 2.03653 1.89544 2.00847 1.84440 1.83723 1.87297 1.92773 1.91834 1.95710 1.94564 1.90703 1.91004 1.83011 1.93311 1.92937 1.95109 1.92372 1.92657 1.83626 1.83492 1.95867 1.98531 2.13039 2.11034 2.04202 1.91240 1.94521 1.92986 1.88870 1.88634 1.89991 1.91500 1.92353 1.93380 1.86971 1.91377 1.90692 2.14412 2.00554 2.13349 2.09962 2.09950 2.08328 2.12561 2.07430 2.08324 2.08522 2.07354 2.12440 2.10046 2.08017 2.10255 2.09759 2.07706 2.10800 2.09049 2.09410 2.09859 1.93060 1.83406 1.93408 1.92626 1.91501 1.92269 2.08851 2.09219 2.10241 2.09772 2.08985 2.09560 2.09913 2.08893 2.09512 2.08817 2.09720 2.09781 1.19437 -0.82499 -2.97369 0.29280 -2.84045 3.12090 -1.11925 1.00490 0.87530 2.95148 -1.16508 -1.15690 3.04742 0.97100 -0.96098 1.15841 -3.02939 -2.89843 1.27940 -0.89301 1.37282 -0.73254 -2.90495 -0.80171 -2.90707 1.20370 -0.93718 -3.01145 1.12209 1.05196 -1.02231 3.11123 -3.05008 1.15883 -0.99082 1.05152 3.14148 -1.02592 -0.99169 1.09826 -3.06913 3.13216 -1.06107 1.05472 -1.87636 1.23252 0.22721 -2.94709 2.38720 -0.78709 -1.02873 1.02606 3.13879 -3.08198 -1.02720 1.08554 1.03910 3.09389 -1.07656 -2.61905 0.56559 -0.52695 2.65770 1.55352 -1.54502 0.02442 -3.12612 -3.08569 0.04696 3.13634 -0.01394 -0.03636 3.09655 3.11144 -0.02310 -0.02187 3.12677 -3.09920 0.04601 -0.00026 -3.13824 3.09402 -0.08267 -0.00493 3.10157 0.00109 -3.13906 -3.13178 0.01125 -0.01543 3.13921 3.11890 -0.00964 0.00675 -3.13757 -3.13851 0.00036 0.00366 3.13917 -3.10221 0.03330 0.02552 -3.12920 -3.11751 0.01095 -0.00801 3.13844 3.13632 -0.00042 0.00281 3.13955 -3.13267 0.00406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000276 0.000038 0.006688 0.001265 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.546078e-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 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 20 20 21 21 22 7 11 5 29 7 18 6 30 6 7 9 8 10 12 11 13 23 24 25 26 27 28 14 15 16 17 31 19 32 20 33 21 34 19 35 36 37 38 39 22 40 22 41 42 1.4626 1.4168 1.4735 0.9927 1.4726 1.479 1.4827 0.9995 1.5819 1.5864 1.5368 1.5379 1.538 1.5282 1.4149 1.418 1.1019 1.1013 1.1039 1.1018 1.1021 1.1 1.4119 1.4176 1.418 1.4096 1.0944 1.4084 1.0947 1.4115 1.0953 1.4138 1.0938 1.4161 1.0951 1.1034 1.1009 1.1046 1.0955 1.415 1.0956 1.4135 1.0957 1.0957 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 7 5 7 6 2 2 2 6 6 7 4 4 4 5 5 8 1 1 1 3 3 5 6 6 11 5 5 5 23 23 24 6 6 6 26 26 27 1 1 8 7 7 15 8 8 17 11 11 19 12 12 20 12 12 21 13 13 19 3 3 3 36 36 37 14 14 17 15 15 22 16 16 22 20 20 21 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 29 18 30 6 7 9 7 9 9 5 8 10 8 10 10 3 5 12 5 12 12 11 13 13 23 24 25 24 25 25 26 27 28 27 28 28 8 14 14 15 16 16 17 31 31 19 32 32 20 33 33 21 34 34 19 35 35 36 37 38 37 38 38 17 39 39 22 40 40 22 41 41 21 42 42 116.6882 108.6052 115.0746 105.6831 105.2596 107.2973 110.4306 109.9166 112.1464 111.4996 109.2725 109.4131 104.8426 110.7761 110.5646 111.7812 110.2113 110.3889 105.2058 105.124 112.2264 113.7654 122.0702 120.9015 117.0039 109.5702 111.466 110.5864 108.1998 108.0699 108.8551 109.7178 110.231 110.8001 107.139 109.6543 109.2236 122.827 114.918 122.2533 120.3121 120.2819 119.3615 121.7749 118.8505 119.3728 119.458 118.8166 121.7242 120.3469 119.1798 120.473 120.1859 119.0069 120.7769 119.7839 119.981 120.2351 110.6214 105.0936 110.82 110.3559 109.7167 110.157 119.6689 119.8754 120.4514 120.1913 119.7429 120.0657 120.2676 119.6905 120.0409 119.645 120.1584 120.196 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 11 11 11 7 7 29 29 29 18 18 18 7 7 7 30 30 30 2 2 2 7 7 7 9 9 9 2 2 2 6 6 6 9 9 9 2 2 2 6 6 6 7 7 7 4 4 5 5 10 10 4 4 4 5 5 5 8 8 8 1 1 3 3 5 5 6 6 13 13 6 6 11 11 1 1 8 8 7 7 16 16 7 7 15 15 8 8 31 31 11 11 32 32 12 12 33 33 12 12 34 34 13 13 35 35 15 15 40 40 16 16 41 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 7 7 7 11 11 5 5 5 7 7 7 18 18 18 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 3 5 12 8 14 6 7 9 1 5 12 36 37 38 5 8 10 4 8 10 4 8 10 4 8 10 1 3 12 1 3 12 1 3 12 23 24 25 23 24 25 23 24 25 11 13 11 13 11 13 26 27 28 26 27 28 26 27 28 15 16 15 16 15 16 1 14 1 14 17 31 17 31 19 32 19 32 20 33 20 33 21 34 21 34 19 35 19 35 17 39 17 39 22 40 22 40 22 41 22 41 14 39 14 39 21 42 21 42 20 42 20 68.361 -47.3254 -170.4558 16.8569 -162.6805 178.9207 -64.0283 57.682 50.1219 169.0734 -66.7739 -66.3299 174.5636 55.5906 -55.0736 66.3695 -173.6039 -166.0315 73.3544 -51.1323 78.7136 -41.9005 -166.3872 -45.92 -166.534 68.9793 -53.7069 -172.5394 64.2887 60.2486 -58.5839 178.2442 -174.7455 66.422 -56.7499 60.1529 179.8872 -58.8711 -56.9019 62.8324 -175.9258 179.3454 -60.9203 60.3215 -107.5584 70.5905 12.9722 -168.8789 136.7639 -45.0872 -58.7604 58.9961 180.018 -176.4135 -58.657 62.3649 59.6758 177.4323 -61.5458 -150.0274 32.4146 -30.1715 152.2706 89.0311 -88.5269 1.3729 -179.1231 -176.8444 2.6595 179.6969 -0.7941 -2.0636 177.4454 178.3073 -1.2916 -1.233 179.168 -177.5977 2.617 -0.0174 -179.8027 177.3003 -4.6875 -0.2808 177.7314 0.0657 -179.8459 -179.4408 0.6476 -0.8801 179.8671 178.7069 -0.5459 0.3856 -179.7678 -179.8319 0.0147 0.2126 179.8659 -177.7641 1.8893 1.447 -179.3046 -178.6416 0.6068 -0.4535 179.8243 179.7004 -0.0218 0.1551 179.8772 -179.4971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 280.19019999999983 AuxInfo=1/0/N:10,9,18,22,20,21,17,19,15,16,13,14,12,8,11,6,5,7,4,2,3,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:42OOOOCCCC3CCC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s1s3s5;s6;s5;s6;s1s8;s7;s8;s11;s12;s12;s13;s3;s14s17;s15;s16;s20s21;s9;s9;s9;s10;s10;s10;s2;s4;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.905996 0.000000 2.317348 3.619580 0.000000 3.705878 3.619584 2.704599 0.000000 2.516906 1.429310 2.368750 2.434301 0.000000 2.973822 2.380821 2.889467 1.435916 1.580372 0.000000 1.447403 2.428468 1.429361 3.117411 1.573484 2.591997 0.000000 2.458442 2.995978 3.243516 2.401270 2.551605 1.515204 2.869263 0.000000 3.837986 2.429888 2.854927 2.815356 1.520584 2.574640 2.544419 3.889824 0.000000 4.320796 2.775647 4.332620 2.345318 2.551049 1.524013 3.930624 2.545444 3.109731 0.000000 1.382876 3.184954 3.000537 3.360192 2.859959 2.549257 2.434821 1.402907 4.317403 3.770999 0.000000 2.333582 2.973727 2.462326 4.523074 2.605071 3.970239 1.513435 4.278405 3.110251 5.132852 3.628745 0.000000 3.696749 4.154028 4.499755 3.146580 3.860858 2.541352 4.263737 1.403091 5.099370 2.986411 2.395269 5.667425 0.000000 2.329176 4.394727 4.145719 4.586134 4.249090 3.856702 3.666658 2.466616 5.716806 4.935036 1.405926 4.641489 2.808169 0.000000 3.581425 4.015312 2.856159 5.087431 3.441380 4.844625 2.524149 5.386466 3.342242 5.966537 4.854747 1.402213 6.783442 5.891491 0.000000 2.692700 3.199810 3.708821 5.564184 3.419564 4.732937 2.524530 4.790067 4.131768 5.752130 3.942745 1.401251 6.095419 4.690408 2.429464 0.000000 4.144421 5.134312 5.325799 4.406909 4.968323 3.828779 5.066349 2.437136 6.318402 4.338053 2.766061 6.367813 1.395912 2.423916 7.564484 6.612528 0.000000 2.726738 4.837607 1.447452 3.844290 3.727651 4.122371 2.443774 4.068494 4.268202 5.625178 3.462230 3.057251 5.175001 4.211404 3.296484 4.133267 5.701362 0.000000 3.612782 5.228319 5.181903 4.999074 5.121538 4.341482 4.826256 2.826297 6.574966 5.147326 2.401688 5.936693 2.425860 1.392239 7.180555 6.009570 1.401888 5.293960 0.000000 4.687876 4.971121 4.233323 6.461061 4.662479 6.143319 3.807230 6.655560 4.471563 7.175614 6.024817 2.421534 8.054087 6.949261 1.396547 2.799971 8.775057 4.486310 8.288329 0.000000 4.052217 4.342694 4.849122 6.843372 4.648155 6.057487 3.808666 6.185359 5.089170 7.000666 5.320249 2.421954 7.486572 5.968316 2.800275 1.397927 7.972168 5.131492 7.300632 2.423752 0.000000 4.876550 5.107017 5.059901 7.226559 5.159567 6.659991 4.308801 6.994785 5.230333 7.628658 6.219045 2.795593 8.360384 6.982964 2.422764 2.422558 8.954531 5.278789 8.341604 1.399672 1.398245 0.000000 4.670241 2.659801 3.876024 3.159298 2.169547 2.848500 3.507752 4.290572 1.098224 2.801420 4.953445 4.075096 5.329761 6.345346 4.331675 4.931003 6.630740 5.311480 7.060298 5.342110 5.839427 6.016746 0.000000 4.173436 3.378331 2.587330 2.433903 2.166899 2.784681 2.857976 4.101876 1.103173 3.457953 4.591404 3.578501 5.239215 5.974758 3.579244 4.800166 6.473739 3.932948 6.783948 4.795166 5.763477 5.761409 1.767728 0.000000 4.138043 2.791929 3.191645 3.829546 2.193110 3.546647 2.763427 4.718723 1.094199 4.115254 4.896749 2.751484 6.008914 6.249535 2.669456 3.726850 7.149511 4.456947 7.249407 3.596643 4.438261 4.383746 1.769384 1.777121 0.000000 4.949899 3.771290 5.002449 2.674249 3.521918 2.181281 4.752801 2.763936 4.116316 1.096501 4.135832 6.061947 2.664008 5.110692 6.925912 6.673765 3.978040 6.180293 5.029899 8.177477 7.967397 8.638899 3.802561 4.298813 5.158236 0.000000 5.004758 3.196763 4.585639 2.529242 2.833095 2.172507 4.322436 3.486378 2.810255 1.097650 4.654153 5.404402 3.997769 5.903063 6.016368 6.150877 5.376348 5.963541 6.188047 7.190450 7.305060 7.764353 2.210281 3.063246 3.812796 1.759020 0.000000 4.418500 2.383337 4.869051 3.315207 2.756422 2.168474 4.152749 2.888473 3.445630 1.099794 3.918256 5.165256 3.326898 4.996125 6.114013 5.532076 4.525057 6.155696 5.230797 7.203485 6.719794 7.468572 3.055456 4.072541 4.286126 1.785084 1.782578 0.000000 3.330634 0.982171 3.964473 4.378891 2.002171 3.269246 2.702045 3.914781 2.566504 3.640432 3.906753 2.716608 5.113674 5.060548 3.624897 2.762965 6.039435 5.128541 6.011722 4.366802 3.686631 4.392529 2.818777 3.616162 2.527020 4.677393 3.881272 3.197835 0.000000 3.343974 3.958517 1.994253 0.993866 2.638290 2.012086 2.781805 2.581084 3.071913 3.240583 3.169666 4.176577 3.444906 4.331356 4.662874 5.306179 4.515929 2.946430 4.884710 6.058841 6.566862 6.885066 3.691034 2.544796 3.925947 3.586589 3.471953 4.117556 4.636286 0.000000 4.602467 4.564618 5.073617 3.140419 4.246536 2.738791 4.935039 2.157751 5.270595 2.692459 3.389329 6.371752 1.092604 3.900692 7.401989 6.887197 2.157952 5.879948 3.414129 8.701915 8.271031 9.085333 5.308810 5.347067 6.273464 2.002155 3.604809 3.165841 5.546680 3.669254 0.000000 2.512578 4.908737 4.471191 5.420785 4.822012 4.710604 3.950074 3.438615 6.257375 5.863829 2.161632 4.623308 3.894372 1.086574 5.846295 4.480779 3.421255 4.272413 2.173196 6.757193 5.620919 6.662022 6.980546 6.540405 6.635565 6.131411 6.792823 5.864660 5.416028 5.047146 4.986932 0.000000 3.949527 4.390025 2.522749 4.678869 3.499622 4.742983 2.720522 5.436920 3.109248 5.878661 5.086291 2.161581 6.798967 6.202831 1.092027 3.415947 7.671164 3.002545 7.414603 2.166526 3.892256 3.416151 4.126964 3.014682 2.546365 6.788763 5.806077 6.208354 4.147330 4.192798 7.321363 6.269563 0.000000 2.383353 2.976135 4.035166 5.559194 3.463813 4.539218 2.720213 4.332942 4.491509 5.488777 3.406394 2.160807 5.520689 3.983890 3.416785 1.093679 5.903674 4.473214 5.245053 3.893531 2.170299 3.418020 5.189766 5.222123 4.304252 6.326329 6.054410 5.152781 2.732177 5.380364 6.366708 3.771446 4.312576 0.000000 5.231180 6.078748 6.334725 5.174085 5.946497 4.695539 6.132518 3.418479 7.243393 4.981862 3.853289 7.449997 2.155120 3.406132 8.638642 7.682193 1.087257 6.686747 2.159760 9.858344 9.035171 10.035339 7.469315 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13226 0.85932 0.93469 0.93257 1.02959 1.14063 1.29273 0.20173 0.30556 0.45459 1.13226 0.85946 0.93754 0.92313 1.10085 1.35062 1.01786 0.31253 0.52230 0.28330 1.13227 0.85941 0.92895 0.93280 1.32351 1.14179 0.98794 0.48128 0.34444 0.18387 1.13228 0.85947 0.93765 0.92252 1.31166 1.18775 0.96424 0.50802 0.41257 0.21600 1.17445 0.81375 0.73901 0.53466 0.91218 0.88586 0.71966 0.11620 0.00241 -0.04221 1.17442 0.81367 0.73739 0.55426 0.87777 0.89752 0.75474 0.03871 0.02131 -0.04245 1.17454 0.81355 0.75137 0.55018 0.89385 0.82615 0.74745 0.05010 0.01991 -0.00951 1.17426 0.81385 0.75118 0.33957 0.92631 0.89840 0.81357 -0.15616 -0.18172 0.24485 1.17415 0.81421 0.72106 0.71553 0.91545 0.88395 0.94812 0.20563 0.16156 0.26467 1.17417 0.81420 0.72373 0.70784 0.92045 0.88988 0.92873 0.21210 0.18738 0.23172 1.17436 0.81372 0.77188 0.32758 0.76440 0.97842 0.82470 0.04665 -0.03752 0.17955 1.17430 0.81375 0.74844 0.42565 0.90217 0.83317 0.88867 -0.14005 0.09518 -0.02882 1.17435 0.81397 0.75283 0.55957 0.92704 0.94741 0.75590 0.09223 0.12231 0.22995 1.17430 0.81403 0.74832 0.54335 0.93381 0.92325 0.79267 0.06376 0.16471 0.25440 1.17434 0.81396 0.75160 0.53691 0.92680 0.81369 0.89295 0.01093 0.23760 0.24203 1.17436 0.81394 0.75269 0.55194 0.94922 0.80163 0.87565 0.10010 0.18737 0.18713 1.17434 0.81412 0.75004 0.52761 0.94132 0.91435 0.77863 0.15789 -0.02168 0.25270 1.17432 0.81422 0.74923 0.68580 0.97909 0.81292 0.86138 0.19723 0.11230 0.14524 1.17439 0.81412 0.75571 0.52079 0.92299 0.93923 0.75806 -0.00623 0.09966 0.24060 1.17437 0.81410 0.75401 0.52370 0.93758 0.80878 0.87872 0.09946 0.17390 0.08469 1.17438 0.81409 0.75483 0.51962 0.92318 0.81207 0.88783 -0.04078 0.21560 0.17199 1.17440 0.81413 0.75639 0.52835 0.94465 0.80299 0.87041 0.12584 0.16029 0.05911 0.51091 0.24863 0.50413 0.23460 0.51579 0.24405 0.51519 0.26491 0.51287 0.25513 0.50690 0.23070 0.48774 0.15522 0.47437 0.16550 0.51759 0.25116 0.51569 0.22404 0.51542 0.20727 0.51153 0.20045 0.51988 0.25063 0.51446 0.23484 0.51664 0.25892 0.51718 0.24445 0.51902 0.25050 0.51908 0.24594 0.51859 0.24612 0.51870 0.24555 -3.0982 -1.3595 -0.4982 3.4198 -116.3751 -128.4436 -126.2989 -4.5673 0.5412 1.9434 7.3308 -4.7378 -2.5930 -4.5673 0.5412 1.9434 -31.7427 -35.5929 -20.0980 3.4810 -19.6258 16.5758 -30.3965 -16.9545 16.6779 14.4921 -4599.6366 -1760.5266 -923.5497 -18.1837 26.3423 -84.2584 52.1436 -30.7717 37.0119 -1152.3667 -1047.4593 -480.9796 -30.8265 17.4314 11.1854 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 0 0 0 280.19019999999983 AuxInfo=1/0/N:10,9,18,22,20,21,17,19,15,16,13,14,12,8,11,6,5,7,4,2,3,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:42OOOOCCCC3CCC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s1s3s5;s6;s5;s6;s1s8;s7;s8;s11;s12;s12;s13;s3;s14s17;s15;s16;s20s21;s9;s9;s9;s10;s10;s10;s2;s4;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.827901 0.000000 2.407486 3.710562 0.000000 3.858861 3.726754 2.750410 0.000000 2.504520 1.473503 2.429864 2.499866 0.000000 3.001737 2.429150 2.885562 1.482705 1.581947 0.000000 1.462610 2.465346 1.472596 3.191804 1.586401 2.594037 0.000000 2.486486 3.040367 3.195892 2.465607 2.567784 1.537866 2.866550 0.000000 3.859973 2.472613 2.976507 2.870394 1.536779 2.587890 2.581733 3.924407 0.000000 4.303864 2.797390 4.369054 2.394194 2.564617 1.537998 3.944935 2.546718 3.150772 0.000000 1.416801 3.182168 3.003674 3.484791 2.879741 2.584091 2.451116 1.414878 4.365430 3.761749 0.000000 2.376400 3.033115 2.491308 4.566466 2.608871 3.980062 1.528239 4.323139 3.074996 5.155573 3.702444 0.000000 3.742733 4.249782 4.408820 3.149085 3.897830 2.572088 4.265955 1.418006 5.144060 3.018909 2.415481 5.729228 0.000000 2.384601 4.405907 4.135109 4.696336 4.280150 3.891692 3.696394 2.475364 5.773091 4.919720 1.411883 4.752746 2.813628 0.000000 3.658539 4.096250 2.883664 5.069690 3.443422 4.823416 2.555730 5.404698 3.293023 5.972549 4.926726 1.417558 6.800019 6.001594 0.000000 2.733872 3.244757 3.762240 5.664558 3.438784 4.797008 2.555718 4.914226 4.080231 5.807263 4.077758 1.417994 6.268106 4.887952 2.447721 0.000000 4.217102 5.237816 5.248165 4.441812 5.025999 3.878489 5.092825 2.470383 6.384778 4.369596 2.803745 6.470575 1.409596 2.442011 7.626148 6.839918 0.000000 2.846956 4.923740 1.479005 3.967165 3.805963 4.171531 2.490389 4.061088 4.406948 5.701154 3.489145 3.077347 5.109461 4.208375 3.328995 4.164828 5.629502 0.000000 3.688146 5.297627 5.140990 5.087644 5.179665 4.397670 4.865578 2.859836 6.650264 5.163397 2.435708 6.060389 2.444500 1.408363 7.283560 6.246055 1.416148 5.249558 0.000000 4.782044 5.061363 4.275397 6.450527 4.673092 6.140669 3.854496 6.709817 4.399387 7.192609 6.133675 2.454288 8.117728 7.113487 1.411477 2.826007 8.895095 4.525872 8.452952 0.000000 4.120863 4.399371 4.912196 6.927709 4.668723 6.119886 3.855412 6.323040 5.013082 7.054976 5.478046 2.454700 7.679582 6.206888 2.823955 1.413800 8.233950 5.174559 7.581215 2.445128 0.000000 4.972060 5.189441 5.122918 7.267586 5.181155 6.697390 4.366730 7.104556 5.149996 7.670061 6.368539 2.839250 8.505753 7.206682 2.450116 2.451817 9.167257 5.329248 8.588365 1.414953 1.413510 0.000000 4.664741 2.723064 3.952370 3.107375 2.170305 2.797231 3.536626 4.271230 1.101874 2.779480 4.958015 4.084540 5.318722 6.357251 4.332520 4.936535 6.642667 5.416468 7.086206 5.334571 5.832459 6.008309 0.000000 4.216002 3.436658 2.664300 2.573028 2.193942 2.873701 2.848708 4.193035 1.101338 3.614922 4.677194 3.428809 5.339494 6.062759 3.349640 4.660594 6.586965 4.035539 6.897562 4.534669 5.571220 5.523139 1.784691 0.000000 4.145409 2.729364 3.416328 3.926399 2.184810 3.548612 2.831587 4.739793 1.103930 4.104291 4.931525 2.730384 6.042403 6.296389 2.711185 3.604095 7.205946 4.693593 7.314264 3.571296 4.284779 4.274434 1.785324 1.793723 0.000000 4.968213 3.832324 4.970752 2.613433 3.523374 2.173202 4.752734 2.787780 4.108771 1.101786 4.162500 6.079812 2.724451 5.139581 6.895295 6.765362 4.047197 6.201180 5.091110 8.167896 8.057976 8.687043 3.719656 4.390180 5.121572 0.000000 4.967362 3.120398 4.654218 2.623287 2.791813 2.179957 4.310703 3.501138 2.794952 1.102054 4.647730 5.356010 4.057074 5.896113 5.957309 6.098186 5.435277 6.082366 6.223261 7.115597 7.231965 7.685908 2.103969 3.223345 3.734485 1.773161 0.000000 4.340738 2.459704 4.926413 3.374642 2.830207 2.185651 4.191354 2.818482 3.588600 1.100027 3.822203 5.255248 3.277625 4.873090 6.219769 5.643050 4.454939 6.218030 5.131489 7.336331 6.853172 7.615783 3.195781 4.291968 4.353755 1.799802 1.795241 0.000000 3.137066 0.992685 4.002232 4.478579 2.022371 3.309748 2.654692 3.921680 2.631296 3.715523 3.828670 2.674580 5.185753 4.991990 3.654501 2.650531 6.106829 5.129444 6.020232 4.404421 3.612665 4.388770 2.983697 3.647082 2.463300 4.780353 3.871593 3.361739 0.000000 3.483022 3.967133 1.934217 0.999460 2.585769 1.999624 2.756053 2.652662 2.987483 3.253989 3.309251 4.098076 3.491229 4.483946 4.506943 5.298487 4.611713 3.034453 5.031674 5.911944 6.535911 6.798569 3.530858 2.502932 3.907052 3.549322 3.505414 4.129661 4.598687 0.000000 4.642640 4.684385 4.959554 3.075657 4.280862 2.759617 4.926838 2.169313 5.305391 2.757715 3.409174 6.414403 1.094353 3.907811 7.385072 7.047067 2.167447 5.794454 3.433043 8.729138 8.446375 9.202282 5.287324 5.441991 6.298685 2.091015 3.703172 3.175944 5.664767 3.653438 0.000000 2.557404 4.894992 4.489263 5.550710 4.850035 4.747432 3.985677 3.450709 6.314658 5.845436 2.163697 4.744795 3.907752 1.094654 5.986851 4.673237 3.446854 4.292297 2.191590 6.955254 5.867792 6.910174 7.000686 6.619032 6.684316 6.160882 6.775337 5.738723 5.303079 5.215027 5.001894 0.000000 4.027468 4.474294 2.535928 4.612785 3.499221 4.688392 2.747464 5.406854 3.092747 5.866139 5.123950 2.173288 6.743683 6.264003 1.095309 3.436758 7.653706 3.040589 7.449907 2.181748 3.919239 3.445345 4.137016 2.792638 2.712826 6.707842 5.761190 6.299228 4.210342 3.981432 7.224515 6.370765 0.000000 2.386173 3.014391 4.086966 5.712505 3.503292 4.648431 2.744706 4.503040 4.469956 5.579984 3.558256 2.170580 5.759013 4.200209 3.433842 1.093829 6.194532 4.490940 5.524350 3.919301 2.185846 3.446869 5.218767 5.147240 4.182254 6.482158 6.034890 5.269355 2.581110 5.439182 6.602926 3.952537 4.332006 0.000000 5.311775 6.202924 6.241802 5.182293 6.009887 4.746275 6.160593 3.456707 7.310278 5.025086 3.898709 7.557367 2.174598 3.436295 8.695023 7.928406 1.095075 6.594851 2.183222 9.977768 9.320279 10.261329 7.480263 7.479858 8.180203 4.497318 6.070439 5.114583 7.101085 5.427068 2.493617 4.359505 8.681943 7.262153 0.000000 2.591699 5.089264 2.134093 4.217263 4.134563 4.259749 2.819221 3.742728 5.036565 5.786673 2.964736 3.583663 4.628374 3.370177 4.148933 4.420033 4.902405 1.103368 4.365177 5.307679 5.526008 5.908762 5.983979 4.794086 5.405099 6.184265 6.348447 6.223265 5.395139 3.365842 5.434285 3.392381 4.034829 4.493554 5.846969 0.000000 3.870583 5.749203 2.060924 4.110292 4.484475 4.670723 3.382680 4.672302 4.856736 6.158606 4.323300 3.988473 5.573554 5.011516 3.960889 5.173846 6.123259 1.100899 5.884192 5.121056 6.110204 6.093144 5.816831 4.250562 5.214780 6.550186 6.453175 6.819407 5.999268 3.112498 6.127031 5.172323 3.397798 5.565183 6.998353 1.809549 0.000000 3.128511 5.182740 2.137476 4.852965 4.219972 4.907777 2.741722 4.852574 4.710519 6.409480 4.098009 2.734800 6.000040 4.759784 2.775651 3.697270 6.478473 1.104556 5.945042 3.751831 4.479885 4.507839 5.789108 4.424181 4.740377 7.027238 6.733794 6.824848 5.180599 3.957176 6.738578 4.625516 2.678307 4.189885 7.482894 1.805489 1.808336 0.000000 4.556452 6.289091 6.083100 6.151242 6.236559 5.493078 5.824130 3.955259 7.719357 6.221268 3.429727 6.924396 3.440363 2.172686 8.155119 6.998908 2.185868 6.014683 1.095476 9.267395 8.272712 9.325028 8.171497 7.963280 8.348202 6.099183 7.292833 6.137175 6.964263 6.057903 4.341292 2.529725 8.361269 6.221613 2.522788 5.036401 6.628025 6.650689 0.000000 5.753777 5.979988 4.912855 7.039497 5.477115 6.904476 4.728408 7.574456 4.968686 7.936571 7.072634 3.444450 8.970081 8.075347 2.174166 3.921599 9.792964 5.093958 9.395417 1.095604 3.439402 2.180768 5.859270 4.938437 4.117838 8.893741 7.753837 8.162441 5.338323 6.470466 9.525363 7.932226 2.510492 5.014807 10.863578 5.980211 5.500275 4.299921 10.219113 0.000000 4.757684 4.963821 5.876544 7.804586 5.471393 6.872263 4.729747 6.957882 5.913822 7.714999 6.040064 3.444982 8.255757 6.612823 3.919631 2.175761 8.704137 6.092771 7.963112 3.439535 1.095689 2.179273 6.651197 6.559322 5.190223 8.714678 7.944426 7.379506 4.150564 7.461742 9.061107 6.173489 5.014904 2.516441 9.769987 6.320640 7.070246 5.397126 8.567050 4.347219 0.000000 6.032827 6.171470 6.187678 8.334555 6.236186 7.769474 5.462377 8.188665 6.117242 8.694216 7.431911 3.934976 9.587189 8.220432 3.443062 3.445036 10.228719 6.325812 9.610674 2.181863 2.180966 1.095726 6.921364 6.484668 5.172682 9.728129 8.666787 8.604665 5.314906 7.866828 10.285779 7.861520 4.351790 4.354495 11.322673 6.909473 7.044367 5.439259 10.311379 2.514327 2.513142 0.000000 0.5291817 0.2216540 0.1976572 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= 253 253 253 254 255 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13565 LenP2D= 43707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.06D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 254 254 255 255 255 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -997.095029697067 -997.193754161223 -0.098724464156 -997.455310597912 -0.261556436689 -997.484654087637 -0.029343489725 -997.499730911018 -0.015076823381 -997.502306715435 -0.002575804417 -997.502349862883 -0.000043147447 -997.502361348511 -0.000011485628 -997.502345591046 0.000015757465 -997.502352496301 -0.000006905255 -997.502350423865 0.000002072436 -997.502353010204 -0.000002586339 -997.502353021081 -0.000000010878 -997.502353021497 -0.000000000416 -997.502353021656 -0.000000000159 -997.502353021635 0.000000000021 -997.502353022 16 9.936775081268e+02 -6.232874106491e+03 2.289465419565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21890879e+00 -5.34870649e-01 -1.95999416e-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 35 36 37 38 39 40 41 42 8 8 8 8 6 6 6 6 6 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 -0.011648332 -0.004949427 0.011629661 0.003853553 -0.004841079 0.025672288 0.001437689 0.018402461 -0.012050611 0.013182361 0.015223586 -0.028941658 0.000054447 -0.001037566 -0.002009177 -0.011713872 -0.000981477 0.000937773 0.002688410 -0.000913043 0.002604305 -0.001320296 0.001252670 0.006605439 0.002077246 0.009675771 -0.012110800 0.000759934 0.002802641 0.010591607 0.004806415 -0.007743662 0.001360116 0.007192714 0.004886901 -0.004072078 0.005243520 0.005545237 -0.000284482 0.000256595 0.002433071 -0.000560687 0.000910995 0.005239115 -0.006647290 0.007996669 -0.003649404 0.008700218 0.010167259 0.000932067 -0.000086884 0.001605781 -0.000250717 -0.006470809 0.006206017 -0.011172508 0.001465187 -0.007685784 0.003151642 -0.005691444 -0.001818122 -0.005087850 0.007909705 -0.011086133 -0.001761882 0.002693457 0.002175889 0.001026268 0.003429375 -0.000695767 -0.000211873 0.000771931 -0.005847113 -0.003268196 0.002929289 0.002610939 -0.000704056 -0.001992539 -0.002365191 0.001649966 -0.002526093 0.000514249 -0.000619130 0.000769714 -0.007198154 -0.000156941 0.001597490 -0.003554388 -0.000995861 0.004261591 0.000995377 0.000115460 0.000011843 -0.003662494 -0.003296801 -0.000136540 0.000895101 0.001267136 -0.001674928 0.000087882 -0.000139699 -0.000967752 0.005438176 -0.000194666 0.000338061 0.001329831 -0.005959990 -0.002310801 -0.001135946 -0.005198982 -0.006350244 -0.005857911 -0.005226479 -0.002109569 0.001917250 -0.003608676 0.000532123 -0.003454906 0.001556066 -0.002619029 -0.000991991 -0.002316245 0.003653892 -0.004367897 -0.000873845 0.001148352 0.028941658 0.006238654 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -997.515276622453 -997.515324152851 -0.000047530398 -997.515322143501 0.000002009350 -997.515327407956 -0.000005264455 -997.515439778237 -0.000112370281 -997.515445052760 -0.000005274523 -997.515444325498 0.000000727262 -997.515445182528 -0.000000857030 -997.515445186907 -0.000000004380 -997.515445187256 -0.000000000349 -997.515445187365 -0.000000000109 -997.515445187345 0.000000000020 -997.515445187 12 9.925922837836e+02 -6.188023507188e+03 2.267707622238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V -18.795478 -18.792784 -18.763847 -18.737521 -10.024719 -9.971766 -9.962631 -9.960290 -9.946323 -9.928948 -9.920364 -9.919885 -9.919211 -9.918868 -9.916926 -9.908788 -9.905017 -9.901721 -9.900424 -9.898295 -9.883814 -9.870248 -0.999123 -0.938144 -0.934907 -0.909075 -0.792609 -0.774100 -0.730122 -0.708548 -0.688299 -0.681116 -0.671757 -0.651323 -0.641015 -0.607160 -0.585418 -0.560776 -0.549993 -0.540599 -0.526259 -0.501108 -0.488321 -0.481103 -0.457612 -0.450284 -0.443521 -0.420329 -0.417227 -0.413751 -0.407735 -0.401288 -0.390372 -0.385632 -0.383652 -0.380750 -0.374090 -0.359255 -0.355326 -0.348185 -0.342630 -0.334988 -0.328705 -0.325255 -0.322842 -0.317161 -0.313541 -0.305759 -0.298487 -0.293170 -0.285822 -0.276519 -0.255164 -0.240779 -0.240296 -0.239584 -0.227914 -0.222810 -0.203983 -0.194833 -0.059182 -0.052308 -0.038480 -0.024841 0.029039 0.047032 0.064636 0.076530 0.084680 0.088958 0.097460 0.102828 0.106528 0.116539 0.119027 0.124712 0.127489 0.132428 0.136299 0.137715 0.141864 0.147502 0.149104 0.152284 0.156425 0.163406 0.172422 0.173148 0.175550 0.181716 0.187048 0.190714 0.197767 0.202985 0.215108 0.217238 0.221968 0.233339 0.233972 0.244137 0.248005 0.249867 0.257532 0.262260 0.266913 0.275419 0.283826 0.290069 0.294295 0.299804 0.306353 0.308200 0.314461 0.326607 0.335419 0.341517 0.346146 0.350178 0.355894 0.359375 0.366155 0.371895 0.376352 0.384132 0.387452 0.389275 0.392084 0.399219 0.404086 0.412021 0.418081 0.419611 0.428978 0.431904 0.443212 0.457773 0.459665 0.467909 0.475547 0.478630 0.486208 0.499298 0.506873 0.522443 0.535537 0.542272 0.550628 0.560613 0.568869 0.593370 0.599444 0.612466 0.615726 0.622848 0.626699 0.635121 0.651790 0.658622 0.665890 0.679978 0.687828 0.706072 0.727220 0.741978 0.760488 0.769390 0.803025 0.824791 0.851566 0.874714 0.880508 0.891627 0.900442 0.906395 0.923127 0.923261 0.934313 0.950495 0.956144 0.966391 0.971739 0.989353 1.000619 1.006859 1.020782 1.034100 1.061946 1.073255 1.084208 1.095965 1.105223 1.117306 1.127918 1.133193 1.140950 1.151199 1.172240 1.174326 1.188363 1.195400 1.212215 1.233525 1.248745 1.277449 1.286695 1.309634 1.333702 1.340447 1.368757 1.373128 1.379860 1.440176 1.483292 1.520069 1.764418 1.776243 1.830198 1.944065 22.300177 22.368147 22.508644 22.532344 22.548269 22.559910 22.584784 22.592510 22.637540 22.642350 22.658510 22.675775 22.682700 22.689651 22.694556 22.741576 22.775179 22.795091 41.558774 41.572599 41.586570 41.634929 29.114527 29.116942 29.117174 29.117374 15.959675 15.959137 15.959420 15.954452 15.958081 15.952888 15.955839 15.955578 15.955680 15.954265 15.954236 15.953134 15.955974 15.953992 15.954213 15.955651 15.954542 15.954710 2.335756 2.603432 2.549979 2.503971 1.516517 1.569271 1.764246 1.632296 1.600019 1.588132 1.707249 1.590641 1.556501 1.627819 1.483356 1.493018 1.589428 1.575524 1.557852 1.665807 1.393655 1.238754 1.584577 1.405586 1.368639 1.495785 1.412461 1.301338 1.271706 1.507111 1.416253 1.232184 1.325427 1.264985 1.339490 1.306748 1.331165 1.268387 1.539759 1.115168 1.469199 1.230777 1.458086 1.292043 1.386564 1.575854 1.549349 1.948517 1.886792 1.911136 2.099366 1.723856 1.657571 1.391036 1.716998 1.908992 1.916787 1.875740 1.489800 1.400202 1.482488 1.596027 2.249008 1.591555 2.042926 1.537082 1.737535 1.446623 1.449988 1.531207 1.422472 1.417172 1.525510 1.660576 1.229453 1.356528 1.293772 1.629730 1.269363 1.365674 1.569695 1.368614 1.439262 1.461379 1.663797 1.676907 1.456320 1.609026 1.587986 1.915174 1.662831 1.611177 1.294275 1.322014 1.449343 1.358203 1.353256 1.411950 1.623474 1.355800 1.264064 1.355178 1.381893 1.626847 1.761154 1.592255 1.501019 1.346416 1.807490 2.109605 1.573922 1.890155 1.490599 2.030722 1.675190 1.789755 1.572338 2.039807 1.724008 1.694887 1.774752 1.685107 1.820120 1.891989 1.721090 1.894790 1.842769 2.037547 2.060460 1.992815 1.992835 2.261381 1.887348 2.239551 1.937730 2.199827 2.062281 1.855341 1.904984 2.064031 2.083035 2.102705 1.849126 1.899035 2.013856 1.940696 1.842143 2.344303 2.535534 2.337614 2.502007 2.119070 3.336875 2.186358 1.958688 1.982165 2.277357 2.523630 2.401521 2.730672 2.523451 2.564419 2.535932 2.577569 2.515995 2.501820 2.690503 2.734874 2.795189 2.888795 2.766304 2.911541 2.890198 2.709929 2.985577 2.942259 2.912814 2.938710 2.889029 2.884920 2.991595 2.854795 2.994019 3.043011 3.028253 2.772265 2.701432 2.843885 2.710627 2.679770 2.872738 2.775177 2.726647 2.719322 2.768943 2.860699 2.684068 2.783022 2.771385 2.653688 2.916507 2.976685 3.128753 3.196834 2.800279 2.755011 2.859269 3.115272 3.323256 3.472471 2.952389 3.058784 5.117803 5.306867 5.491953 5.566613 57.408277 57.407741 57.408200 57.399279 57.405944 57.408737 57.409795 57.404880 57.397742 57.396905 57.388258 57.397422 57.400126 57.402660 57.398967 57.396152 57.384631 57.383940 105.845054 105.844500 105.842634 105.837140 9.925922837836D+02 PT6598.400S Sun Mar 4 21:56:28 2018 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 40 41 42 O O O O C C C C C 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 -0.283680 -0.439862 -0.316259 -0.452156 0.144038 0.172666 0.182418 0.375890 -0.804329 -0.790213 0.156249 0.287553 -0.375547 -0.412589 -0.400817 -0.394031 -0.289326 -0.531728 -0.219322 -0.249300 -0.232813 -0.236560 0.240463 0.261271 0.240158 0.219900 0.232004 0.262401 0.357033 0.360134 0.231248 0.260267 0.277313 0.288014 0.229494 0.250694 0.224444 0.238378 0.230487 0.234981 0.235289 0.235747 0.00000 -9.97177 -9.96263 -9.96029 -9.94632 -9.92895 -9.92036 -9.91988 -9.91921 -9.91887 -9.91693 -9.90879 -9.90502 -9.90172 -9.90042 -9.89829 -9.88381 -9.87025 -0.99912 -0.93814 -0.93491 -0.90908 -0.79261 -0.77410 -0.73012 -0.70855 -0.68830 -0.68112 -0.67176 -0.65132 -0.64102 -0.60716 -0.58542 -0.56078 -0.54999 -0.54060 -0.52626 -0.50111 -0.48832 -0.48110 -0.45761 -0.45028 -0.44352 -0.42033 -0.41723 -0.41375 -0.40773 -0.40129 -0.39037 -0.38563 -0.38365 -0.38075 -0.37409 -0.35925 -0.35533 -0.34819 -0.34263 -0.33499 -0.32871 -0.32525 -0.32284 -0.31716 -0.31354 -0.30576 -0.29849 -0.29317 -0.28582 -0.27652 -0.25516 -0.24078 -0.24030 -0.23958 -0.22791 -0.22281 -0.20398 -0.19483 -0.05918 -0.05231 -0.03848 -0.02484 0.02904 0.04703 0.06464 0.07653 0.08468 0.08896 0.09746 0.10283 0.10653 0.11654 0.11903 0.12471 0.12749 0.13243 0.13630 0.13772 0.14186 0.14750 0.14910 0.15228 0.15643 0.16341 0.17242 0.17315 0.17555 0.18172 0.18705 0.19071 0.19777 0.20299 0.21511 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5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 40 H 1S 2S 41 H 1S 2S 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13233 0.85928 0.93825 0.94401 1.01267 1.14669 1.27463 0.21911 0.31866 0.44252 1.13235 0.85939 0.94268 0.93615 1.08836 1.34842 1.00030 0.30997 0.52762 0.29877 1.13235 0.85937 0.93294 0.94619 1.32156 1.11667 0.97932 0.48227 0.34862 0.21417 1.13237 0.85939 0.94377 0.93584 1.27894 1.19486 0.95820 0.48596 0.42601 0.23919 1.17452 0.81375 0.73642 0.56290 0.90397 0.87837 0.70590 0.12634 -0.00196 -0.02961 1.17449 0.81368 0.73353 0.58142 0.87000 0.88087 0.74811 0.05040 0.02203 -0.02427 1.17462 0.81357 0.74849 0.58114 0.88587 0.82361 0.72428 0.04158 0.02408 0.00404 1.17432 0.81387 0.75099 0.37163 0.91781 0.89078 0.80176 -0.15219 -0.18642 0.23584 1.17419 0.81422 0.72238 0.71147 0.90794 0.88209 0.94067 0.19366 0.16693 0.25168 1.17420 0.81421 0.72490 0.70854 0.91548 0.88757 0.92173 0.20403 0.18967 0.21617 1.17441 0.81376 0.76940 0.35879 0.74966 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0.26602 0.50697 0.23459 0.48443 0.16110 0.47242 0.17157 0.51624 0.24996 0.51231 0.23583 0.51341 0.22017 0.51106 0.19558 0.51609 0.25765 0.51152 0.23892 0.51347 0.25842 0.51185 0.24895 0.51594 0.25532 0.51572 0.25275 0.51541 0.25278 0.51539 0.25144 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 40 41 42 O O O O C C C C C 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 -0.288146 -0.444009 -0.333476 -0.454539 0.129402 0.149749 0.178731 0.381622 -0.765231 -0.756488 0.161016 0.282702 -0.365509 -0.398721 -0.371936 -0.410937 -0.278121 -0.523237 -0.223654 -0.246073 -0.226327 -0.233164 0.238797 0.244233 0.229542 0.219094 0.221934 0.258446 0.354472 0.356008 0.233799 0.251860 0.266421 0.293355 0.226269 0.249561 0.228105 0.239202 0.228736 0.231531 0.231808 0.233174 0.00000 -1.30994705e+00 -6.83873190e-01 -2.80367638e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3296 -1.7382 -0.7126 3.8230 -115.0171 -129.1782 -127.0330 -4.9793 0.5176 1.9802 8.7256 -5.4354 -3.2902 -4.9793 0.5176 1.9802 -34.7172 -42.4505 -21.7764 4.5389 -21.9083 13.7445 -35.1742 -20.7920 13.6149 16.0580 -4719.2293 -1761.2221 -925.7921 -4.6763 5.7149 -63.2787 32.0515 -15.1270 15.9763 -1184.2326 -1083.2029 -481.6359 -39.2214 25.0538 19.9612 0 -997.5154452 5.613E-9 7.537E-5 6.4872927,-4.0410912,-2.4462015,-3.7019678,0.3848031,1.4722426 C01 [X(C18H20O4)] -1.3099471 -0.6838732 -0.2803676 @ 0.000195174 -0.000271553 0.000102350 0.000053160 -0.000011207 -0.000100742 -0.000055450 0.000008201 0.000266601 0.000044185 0.000098692 0.000143811 0.000060661 -0.000070390 0.000163716 -0.000053880 0.000045298 -0.000115565 -0.000117308 0.000227234 -0.000396272 0.000149180 0.000003668 0.000029569 -0.000031131 0.000119371 0.000001256 -0.000028467 0.000079346 0.000133417 -0.000127707 0.000037271 -0.000008286 0.000039163 -0.000033823 0.000021142 -0.000111067 -0.000065300 0.000007101 0.000071613 0.000076144 -0.000004820 0.000011119 -0.000007389 0.000007616 -0.000004601 0.000029605 0.000007984 0.000021171 0.000010760 0.000013821 0.000014052 -0.000085646 -0.000064711 -0.000007159 -0.000011851 -0.000008018 0.000022561 -0.000008482 0.000001253 -0.000024304 0.000021447 -0.000049415 0.000018851 -0.000020999 0.000011582 -0.000008457 -0.000052059 -0.000016496 -0.000014772 -0.000034828 -0.000032511 0.000017314 -0.000020031 0.000002410 -0.000031898 0.000006391 0.000013410 0.000024872 -0.000005990 -0.000076674 0.000008153 -0.000036142 0.000002456 -0.000043038 0.000024146 0.000002508 -0.000111084 -0.000134877 -0.000097435 0.000008408 0.000000383 -0.000006147 -0.000001939 -0.000005156 0.000007174 -0.000011560 -0.000003267 -0.000005621 0.000002270 -0.000018302 -0.000021465 -0.000014905 0.000016283 -0.000006744 -0.000003797 0.000041880 0.000015456 0.000005387 0.000025126 0.000045237 0.000013123 0.000031961 0.000011944 -0.000014580 0.000013026 0.000014259 0.000012820 -0.000011670 -0.000006178 0.000008345 -0.000003200 -0.000006982 0.000015521 -0.000004070 -0.000001991 280.19019999999983 AuxInfo=1/0/N:10,9,18,22,20,21,17,19,15,16,13,14,12,8,11,6,5,7,4,2,3,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:42OOOOCCCC3CCC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s1s3s5;s6;s5;s6;s1s8;s7;s8;s11;s12;s12;s13;s3;s14s17;s15;s16;s20s21;s9;s9;s9;s10;s10;s10;s2;s4;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000265700 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:10,9,18,22,20,21,17,19,15,16,13,14,12,8,11,6,5,7,4,2,3,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:42OOOOCCCC3CCC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s1s3s5;s6;s5;s6;s1s8;s7;s8;s11;s12;s12;s13;s3;s14s17;s15;s16;s20s21;s9;s9;s9;s10;s10;s10;s2;s4;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21636.inp" -scrdir="/scratch/" chk=000265700-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 000265700 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 16 16 16 16 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 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 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| 0.000279 0.000077 0.022877 0.007375 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.936268e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1930.2081980612 260 608 260 80 80 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 42 42 42 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 0 0 0 280.19019999999983 AuxInfo=1/0/N:10,9,18,22,20,21,17,19,15,16,13,14,12,8,11,6,5,7,4,2,3,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:42OOOOCCCC3CCC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s1s3s5;s6;s5;s6;s1s8;s7;s8;s11;s12;s12;s13;s3;s14s17;s15;s16;s20s21;s9;s9;s9;s10;s10;s10;s2;s4;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.827901 0.000000 2.407486 3.710561 0.000000 3.858861 3.726754 2.750410 0.000000 2.504521 1.473503 2.429864 2.499865 0.000000 3.001738 2.429150 2.885561 1.482704 1.581946 0.000000 1.462610 2.465346 1.472595 3.191804 1.586401 2.594037 0.000000 2.486487 3.040367 3.195893 2.465607 2.567784 1.537867 2.866551 0.000000 3.859973 2.472612 2.976507 2.870393 1.536778 2.587889 2.581733 3.924407 0.000000 4.303864 2.797389 4.369053 2.394194 2.564616 1.537997 3.944935 2.546717 3.150771 0.000000 1.416802 3.182168 3.003674 3.484790 2.879741 2.584091 2.451116 1.414878 4.365429 3.761748 0.000000 2.376400 3.033116 2.491308 4.566466 2.608872 3.980062 1.528239 4.323139 3.074997 5.155573 3.702444 0.000000 3.742734 4.249782 4.408820 3.149085 3.897830 2.572089 4.265956 1.418007 5.144060 3.018909 2.415482 5.729229 0.000000 2.384601 4.405906 4.135109 4.696336 4.280150 3.891692 3.696394 2.475364 5.773091 4.919719 1.411883 4.752746 2.813628 0.000000 3.658539 4.096250 2.883664 5.069690 3.443422 4.823416 2.555730 5.404699 3.293023 5.972549 4.926727 1.417558 6.800020 6.001595 0.000000 2.733871 3.244757 3.762239 5.664557 3.438784 4.797007 2.555718 4.914225 4.080231 5.807263 4.077758 1.417994 6.268106 4.887952 2.447722 0.000000 4.217102 5.237816 5.248165 4.441811 5.025999 3.878489 5.092825 2.470383 6.384777 4.369596 2.803745 6.470575 1.409596 2.442011 7.626148 6.839918 0.000000 2.846956 4.923740 1.479004 3.967164 3.805962 4.171531 2.490389 4.061088 4.406948 5.701153 3.489145 3.077347 5.109461 4.208375 3.328996 4.164827 5.629501 0.000000 3.688146 5.297627 5.140990 5.087644 5.179665 4.397670 4.865578 2.859836 6.650263 5.163396 2.435708 6.060389 2.444499 1.408363 7.283560 6.246054 1.416148 5.249557 0.000000 4.782044 5.061364 4.275397 6.450527 4.673092 6.140669 3.854495 6.709817 4.399387 7.192609 6.133674 2.454288 8.117728 7.113487 1.411477 2.826007 8.895095 4.525872 8.452952 0.000000 4.120862 4.399371 4.912196 6.927709 4.668724 6.119886 3.855412 6.323040 5.013082 7.054976 5.478046 2.454700 7.679583 6.206888 2.823955 1.413800 8.233950 5.174559 7.581215 2.445128 0.000000 4.972059 5.189442 5.122918 7.267586 5.181155 6.697390 4.366730 7.104557 5.149997 7.670061 6.368539 2.839250 8.505754 7.206683 2.450117 2.451817 9.167257 5.329249 8.588365 1.414953 1.413510 0.000000 4.664741 2.723064 3.952369 3.107374 2.170304 2.797230 3.536626 4.271230 1.101874 2.779480 4.958015 4.084540 5.318722 6.357251 4.332520 4.936535 6.642667 5.416467 7.086206 5.334571 5.832459 6.008309 0.000000 4.216003 3.436658 2.664300 2.573028 2.193941 2.873700 2.848707 4.193035 1.101338 3.614922 4.677193 3.428809 5.339495 6.062759 3.349640 4.660593 6.586964 4.035538 6.897561 4.534669 5.571220 5.523139 1.784691 0.000000 4.145409 2.729364 3.416328 3.926399 2.184809 3.548611 2.831587 4.739792 1.103930 4.104291 4.931524 2.730385 6.042403 6.296389 2.711185 3.604095 7.205945 4.693592 7.314264 3.571296 4.284780 4.274435 1.785323 1.793723 0.000000 4.968213 3.832323 4.970752 2.613433 3.523374 2.173202 4.752734 2.787780 4.108771 1.101786 4.162499 6.079812 2.724451 5.139580 6.895295 6.765361 4.047197 6.201179 5.091109 8.167896 8.057976 8.687043 3.719656 4.390180 5.121571 0.000000 4.967363 3.120398 4.654218 2.623287 2.791813 2.179957 4.310704 3.501138 2.794952 1.102055 4.647730 5.356011 4.057075 5.896113 5.957309 6.098186 5.435277 6.082366 6.223261 7.115597 7.231965 7.685909 2.103969 3.223346 3.734485 1.773162 0.000000 4.340738 2.459703 4.926413 3.374642 2.830207 2.185651 4.191354 2.818481 3.588599 1.100027 3.822202 5.255249 3.277625 4.873089 6.219769 5.643050 4.454939 6.218030 5.131488 7.336331 6.853172 7.615783 3.195782 4.291968 4.353755 1.799802 1.795241 0.000000 3.137065 0.992685 4.002232 4.478579 2.022372 3.309748 2.654692 3.921680 2.631296 3.715523 3.828670 2.674581 5.185753 4.991990 3.654501 2.650531 6.106829 5.129444 6.020231 4.404421 3.612666 4.388770 2.983697 3.647082 2.463301 4.780352 3.871593 3.361738 0.000000 3.483023 3.967133 1.934217 0.999460 2.585769 1.999625 2.756053 2.652663 2.987483 3.253989 3.309251 4.098076 3.491230 4.483947 4.506943 5.298486 4.611713 3.034453 5.031674 5.911944 6.535912 6.798569 3.530858 2.502932 3.907051 3.549322 3.505415 4.129661 4.598687 0.000000 4.642642 4.684385 4.959554 3.075657 4.280863 2.759618 4.926839 2.169313 5.305391 2.757715 3.409175 6.414404 1.094354 3.907811 7.385072 7.047068 2.167447 5.794454 3.433043 8.729139 8.446375 9.202283 5.287324 5.441991 6.298685 2.091015 3.703172 3.175944 5.664767 3.653439 0.000000 2.557404 4.894992 4.489263 5.550710 4.850036 4.747432 3.985677 3.450709 6.314658 5.845436 2.163698 4.744796 3.907752 1.094654 5.986852 4.673236 3.446854 4.292297 2.191590 6.955254 5.867792 6.910174 7.000686 6.619032 6.684316 6.160882 6.775338 5.738723 5.303079 5.215028 5.001895 0.000000 4.027469 4.474295 2.535928 4.612785 3.499221 4.688392 2.747464 5.406854 3.092747 5.866139 5.123950 2.173288 6.743683 6.264003 1.095310 3.436758 7.653705 3.040588 7.449907 2.181748 3.919240 3.445346 4.137016 2.792637 2.712826 6.707842 5.761190 6.299228 4.210343 3.981431 7.224515 6.370765 0.000000 2.386173 3.014391 4.086965 5.712504 3.503292 4.648431 2.744706 4.503040 4.469956 5.579983 3.558257 2.170580 5.759013 4.200209 3.433842 1.093828 6.194533 4.490940 5.524350 3.919301 2.185845 3.446868 5.218767 5.147239 4.182254 6.482158 6.034890 5.269355 2.581109 5.439182 6.602926 3.952537 4.332006 0.000000 5.311775 6.202924 6.241802 5.182292 6.009887 4.746275 6.160592 3.456707 7.310278 5.025086 3.898709 7.557367 2.174598 3.436294 8.695023 7.928405 1.095075 6.594850 2.183222 9.977767 9.320279 10.261329 7.480262 7.479857 8.180202 4.497318 6.070440 5.114582 7.101085 5.427068 2.493617 4.359505 8.681942 7.262153 0.000000 2.591699 5.089264 2.134093 4.217263 4.134562 4.259749 2.819221 3.742728 5.036564 5.786672 2.964735 3.583663 4.628375 3.370178 4.148933 4.420033 4.902404 1.103369 4.365177 5.307679 5.526008 5.908762 5.983979 4.794086 5.405099 6.184264 6.348448 6.223264 5.395139 3.365842 5.434285 3.392382 4.034829 4.493554 5.846969 0.000000 3.870583 5.749203 2.060924 4.110291 4.484475 4.670723 3.382680 4.672302 4.856736 6.158606 4.323299 3.988473 5.573553 5.011516 3.960890 5.173846 6.123258 1.100899 5.884192 5.121056 6.110204 6.093145 5.816831 4.250561 5.214779 6.550186 6.453176 6.819406 5.999268 3.112497 6.127031 5.172323 3.397798 5.565183 6.998352 1.809548 0.000000 3.128510 5.182740 2.137475 4.852965 4.219972 4.907777 2.741722 4.852574 4.710519 6.409480 4.098009 2.734800 6.000040 4.759784 2.775652 3.697269 6.478473 1.104556 5.945041 3.751831 4.479885 4.507840 5.789107 4.424181 4.740377 7.027237 6.733795 6.824848 5.180599 3.957176 6.738578 4.625516 2.678307 4.189885 7.482893 1.805489 1.808336 0.000000 4.556452 6.289091 6.083100 6.151242 6.236559 5.493079 5.824131 3.955260 7.719357 6.221268 3.429728 6.924396 3.440364 2.172686 8.155120 6.998908 2.185869 6.014683 1.095476 9.267395 8.272712 9.325028 8.171497 7.963280 8.348202 6.099183 7.292834 6.137175 6.964262 6.057903 4.341293 2.529724 8.361270 6.221614 2.522788 5.036401 6.628024 6.650688 0.000000 5.753777 5.979988 4.912855 7.039497 5.477115 6.904476 4.728408 7.574456 4.968686 7.936571 7.072634 3.444450 8.970081 8.075348 2.174166 3.921600 9.792964 5.093958 9.395417 1.095605 3.439402 2.180768 5.859269 4.938437 4.117838 8.893741 7.753837 8.162441 5.338324 6.470466 9.525364 7.932227 2.510492 5.014807 10.863577 5.980211 5.500275 4.299922 10.219114 0.000000 4.757683 4.963821 5.876543 7.804585 5.471393 6.872263 4.729746 6.957881 5.913822 7.714998 6.040064 3.444981 8.255757 6.612823 3.919631 2.175761 8.704137 6.092771 7.963111 3.439535 1.095688 2.179272 6.651196 6.559322 5.190223 8.714677 7.944426 7.379505 4.150564 7.461741 9.061107 6.173489 5.014904 2.516440 9.769987 6.320639 7.070245 5.397125 8.567050 4.347218 0.000000 6.032827 6.171470 6.187677 8.334555 6.236186 7.769474 5.462376 8.188665 6.117242 8.694216 7.431910 3.934976 9.587189 8.220432 3.443062 3.445036 10.228718 6.325811 9.610673 2.181863 2.180966 1.095726 6.921364 6.484668 5.172682 9.728129 8.666788 8.604665 5.314906 7.866828 10.285780 7.861519 4.351791 4.354494 11.322672 6.909473 7.044367 5.439259 10.311379 2.514327 2.513141 0.000000 C18H20O4 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 0 0 0 280.19019999999983 AuxInfo=1/0/N:10,9,18,22,20,21,17,19,15,16,13,14,12,8,11,6,5,7,4,2,3,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:42OOOOCCCC3CCC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s1s3s5;s6;s5;s6;s1s8;s7;s8;s11;s12;s12;s13;s3;s14s17;s15;s16;s20s21;s9;s9;s9;s10;s10;s10;s2;s4;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5291818 0.2216540 0.1976572 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= 14878 NPrTT= 75988 LenC2= 13565 LenP2D= 43707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.06D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 253 253 253 253 254 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -997.125969526264 -997.203701403858 -0.077731877594 -997.462159659360 -0.258458255501 -997.498956203300 -0.036796543940 -997.512495425547 -0.013539222246 -997.515408959159 -0.002913533612 -997.515465946115 -0.000056986956 -997.515475949198 -0.000010003084 -997.515453897755 0.000022051443 -997.515454210532 -0.000000312777 -997.515454384848 -0.000000174316 -997.515454704314 -0.000000319465 -997.515454715716 -0.000000011402 -997.515454716269 -0.000000000553 -997.515454716448 -0.000000000179 -997.515454716432 0.000000000015 -997.515454716 16 9.925922731582e+02 -6.188023492559e+03 2.267707566624e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 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= 33930 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541441. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 4.26D+02 8.08D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 8.04D+01 1.56D+00. 126 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 3.83D-01 4.96D-02. 126 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.03D-04 8.14D-04. 85 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 2.42D-08 1.17D-05. 5 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 2.85D-12 1.36D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.52D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 597 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.479 4.545 186.414 0.783 15.472 151.291 450.135 -2.106 350.722 1.536 61.876 284.450 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5083.300S Sun Mar 4 22:17:50 2018 -18.79548 -18.79278 -18.76385 -18.73752 -10.02472 -9.97177 -9.96263 -9.96029 -9.94632 -9.92895 -9.92036 -9.91989 -9.91921 -9.91887 -9.91693 -9.90879 -9.90502 -9.90172 -9.90043 -9.89830 -9.88381 -9.87025 -0.99913 -0.93814 -0.93491 -0.90908 -0.79261 -0.77410 -0.73012 -0.70855 -0.68830 -0.68112 -0.67176 -0.65132 -0.64101 -0.60716 -0.58542 -0.56078 -0.54999 -0.54060 -0.52626 -0.50111 -0.48832 -0.48110 -0.45761 -0.45028 -0.44352 -0.42033 -0.41723 -0.41375 -0.40773 -0.40129 -0.39037 -0.38563 -0.38365 -0.38075 -0.37409 -0.35925 -0.35533 -0.34819 -0.34263 -0.33499 -0.32871 -0.32526 -0.32284 -0.31716 -0.31354 -0.30576 -0.29849 -0.29317 -0.28582 -0.27652 -0.25516 -0.24078 -0.24029 -0.23959 -0.22791 -0.22281 -0.20398 -0.19483 -0.05918 -0.05231 -0.03848 -0.02484 0.02904 0.04703 0.06464 0.07653 0.08468 0.08896 0.09746 0.10283 0.10653 0.11653 0.11903 0.12471 0.12749 0.13242 0.13630 0.13772 0.14187 0.14750 0.14910 0.15228 0.15642 0.16341 0.17243 0.17315 0.17555 0.18172 0.18705 0.19071 0.19776 0.20298 0.21510 0.21723 0.22197 0.23335 0.23397 0.24414 0.24800 0.24986 0.25753 0.26226 0.26691 0.27542 0.28383 0.29008 0.29429 0.29981 0.30635 0.30820 0.31446 0.32661 0.33541 0.34151 0.34615 0.35018 0.35590 0.35937 0.36615 0.37188 0.37635 0.38413 0.38745 0.38928 0.39210 0.39921 0.40409 0.41202 0.41810 0.41961 0.42897 0.43192 0.44320 0.45777 0.45966 0.46790 0.47555 0.47863 0.48620 0.49929 0.50687 0.52245 0.53553 0.54226 0.55064 0.56061 0.56886 0.59336 0.59944 0.61246 0.61571 0.62284 0.62669 0.63512 0.65180 0.65860 0.66590 0.67997 0.68782 0.70608 0.72722 0.74198 0.76049 0.76938 0.80302 0.82480 0.85157 0.87471 0.88051 0.89162 0.90044 0.90639 0.92312 0.92326 0.93432 0.95050 0.95615 0.96639 0.97173 0.98935 1.00063 1.00686 1.02079 1.03409 1.06196 1.07325 1.08420 1.09596 1.10522 1.11729 1.12792 1.13318 1.14095 1.15120 1.17223 1.17432 1.18836 1.19540 1.21221 1.23352 1.24873 1.27744 1.28668 1.30964 1.33371 1.34045 1.36875 1.37313 1.37986 1.44017 1.48328 1.52007 1.76441 1.77625 1.83020 1.94406 22.30018 22.36815 22.50864 22.53234 22.54827 22.55991 22.58478 22.59251 22.63754 22.64235 22.65851 22.67577 22.68270 22.68965 22.69455 22.74158 22.77518 22.79509 41.55877 41.57260 41.58657 41.63493 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 40 41 42 O O O O C C C C C 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 -0.288164 -0.443967 -0.333552 -0.454550 0.129164 0.149828 0.178829 0.381508 -0.765212 -0.756490 0.161195 0.282819 -0.365569 -0.398713 -0.371899 -0.411092 -0.278140 -0.523139 -0.223643 -0.246061 -0.226342 -0.233142 0.238805 0.244239 0.229542 0.219090 0.221940 0.258447 0.354477 0.355984 0.233815 0.251850 0.266434 0.293395 0.226282 0.249515 0.228087 0.239190 0.228728 0.231532 0.231814 0.233167 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 20 21 22 O O O O C C C C C C C C C C C C C C C C C C -0.288164 -0.089490 -0.333552 -0.098566 0.129164 0.149828 0.178829 0.381508 -0.052626 -0.057013 0.161195 0.282819 -0.131754 -0.146864 -0.105465 -0.117697 -0.051858 0.193653 0.005085 -0.014529 0.005473 0.000025 0.00000 1.30642184e+00 -6.73020004e-01 3.20279242e-01 2.68478813e+02 4.54514391e+00 1.86414304e+02 7.83193776e-01 1.54721384e+01 1.51290602e+02 -13.7551 -8.3324 0.0005 0.0008 0.0009 5.2181 39.8501 60.5419 72.1840 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.7856 60.5200 72.1543 78.7624 101.1903 111.2175 136.2464 143.8331 169.7675 183.1398 201.3047 228.1621 232.7743 259.7829 262.9689 288.9607 304.4412 314.3020 327.7886 330.1927 333.3330 356.9731 365.6762 388.0839 415.1386 441.4517 481.9602 492.9556 508.8049 528.0450 533.0839 567.4179 580.0524 584.8429 615.8140 627.9892 660.7451 667.9437 713.2658 729.3322 746.9924 762.4011 765.1481 816.6529 853.7391 862.2695 869.9030 879.6811 887.8200 908.8783 941.0908 945.1416 962.9514 971.8291 979.0664 989.5670 994.4812 1004.2768 1025.2280 1029.6505 1036.6267 1039.0898 1066.2803 1083.9719 1084.8772 1100.5399 1120.3580 1131.1979 1135.1165 1148.9645 1166.4839 1173.3646 1176.5265 1184.4989 1202.2999 1221.2141 1235.4801 1275.2886 1313.1621 1314.7895 1351.7062 1380.7164 1383.3077 1386.8988 1391.3421 1426.7527 1434.7197 1436.1637 1454.2157 1456.9558 1463.3161 1469.1911 1474.3411 1479.1589 1480.1617 1487.6372 1587.1685 1590.6308 1610.9691 1616.8430 2988.1761 3004.8109 3017.1381 3088.5919 3096.1662 3106.0862 3119.8191 3122.2566 3127.7216 3131.2960 3133.6211 3137.8114 3145.1872 3151.2317 3158.2064 3161.9893 3170.1657 3173.1206 3417.5251 3529.1576 4.5662 3.9196 4.6961 3.8002 3.5383 1.5569 1.6384 1.3946 3.5050 1.1134 3.2317 4.4702 4.1065 3.9618 3.9794 4.7440 2.0031 1.9529 3.3185 3.2422 3.1718 3.1807 3.7652 5.3616 2.8837 4.9416 3.4793 3.5596 5.0866 3.2526 4.5514 4.5132 6.3111 1.2168 6.3496 4.0183 6.2360 5.4869 1.9749 3.8879 3.6647 1.6160 1.4178 4.2354 3.3292 1.4672 1.2593 2.6615 2.9320 3.8108 1.6270 1.3914 5.6163 3.3604 1.3168 5.0095 1.4459 1.3517 3.2825 2.2428 3.2303 2.4920 1.5027 1.8846 1.7813 2.2022 1.2740 2.3604 2.4406 1.6246 1.2948 1.0546 1.6897 1.1545 3.0038 2.9460 2.8071 1.5832 1.3430 1.8436 1.5740 7.7267 1.5174 4.0845 1.2119 1.2156 1.9908 2.1271 1.1208 1.0580 1.1094 1.2449 1.5135 2.1888 1.1187 1.0880 6.7152 6.5434 6.0877 7.0953 1.0296 1.0369 1.0356 1.1042 1.0980 1.0984 1.0988 1.1039 1.0851 1.0859 1.0996 1.0887 1.0896 1.0935 1.0943 1.0968 1.1005 1.0984 1.0648 1.0656 0.0043 0.0085 0.0144 0.0139 0.0213 0.0113 0.0179 0.0170 0.0595 0.0220 0.0772 0.1371 0.1311 0.1575 0.1621 0.2334 0.1094 0.1137 0.2101 0.2083 0.2076 0.2388 0.2966 0.4758 0.2928 0.5674 0.4762 0.5096 0.7758 0.5343 0.7621 0.8561 1.2511 0.2452 1.4187 0.9337 1.6041 1.4423 0.5920 1.2185 1.2048 0.5534 0.4890 1.6642 1.4297 0.6427 0.5615 1.2135 1.3617 1.8547 0.8490 0.7323 3.0684 1.8699 0.7437 2.8902 0.8425 0.8032 2.0328 1.4009 2.0452 1.5853 1.0066 1.3047 1.2353 1.5715 0.9422 1.7795 1.8528 1.2636 1.0380 0.8554 1.3780 0.9544 2.5583 2.5886 2.5245 1.5171 1.3645 1.8777 1.6944 8.6787 1.7108 4.6289 1.3823 1.4579 2.4144 2.5849 1.3964 1.3232 1.3997 1.5832 1.9383 2.8215 1.4441 1.4186 9.9668 9.7543 9.3085 10.9284 5.4164 5.5162 5.5543 6.2058 6.2014 6.2437 6.3014 6.3405 6.2543 6.2734 6.3615 6.3156 6.3503 6.3976 6.4310 6.4612 6.5161 6.5162 7.3273 7.8197 1.0889 0.7603 0.1707 1.6679 0.1427 1.0843 0.3703 1.2792 1.9190 0.9960 3.1012 0.9855 5.9006 2.6769 3.1110 4.5556 41.9974 77.2432 16.5677 3.6348 12.9598 1.5681 2.8577 18.0711 3.4697 8.1302 0.7517 4.7828 19.5764 6.0552 7.7215 2.4346 0.9846 129.9038 0.4320 9.2056 6.6244 7.8561 36.6911 4.1359 2.0468 112.4364 31.5726 8.2484 3.0826 0.8898 1.5270 4.8771 29.8207 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