Gaussian 09 GINC-KIMIK2035 CBGUSER 000297640 EM64L-G09RevD.01 21-Apr-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 236.1806999999999 0 1 AuxInfo=1/0/N:19,18,15,6,17,16,14,12,4,5,7,8,13,11,10,9,3,1,2/E:(9,10)(11,12)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3/rA:37OOCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s3;s2s3;s1s2;s9;s10;s10;s11;s11;s12;s13s15;s13;s14;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25013.inp" -scrdir="/scratch/" chk=000297640.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 000297640 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 16 16 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 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 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 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 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 7 9 8 9 4 5 7 8 6 20 21 6 22 23 24 25 26 27 28 29 10 30 11 12 13 14 15 31 16 17 18 32 16 33 34 19 35 19 36 37 1.4433 1.4378 1.4433 1.4378 1.5563 1.5559 1.5323 1.5323 1.5461 1.0949 1.0949 1.5445 1.0958 1.0958 1.0953 1.0954 1.1057 1.1037 1.1037 1.1057 1.5106 1.1096 1.435 1.3788 1.4211 1.4329 1.4221 1.0894 1.4297 1.4325 1.3708 1.0959 1.3728 1.0887 1.0892 1.3714 1.0882 1.4263 1.088 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 4 4 4 5 5 7 3 3 3 6 6 20 3 3 3 6 6 22 4 4 4 5 5 24 1 1 1 3 3 26 2 2 2 3 3 28 1 1 1 2 2 10 9 9 11 10 10 13 10 10 15 11 11 16 11 11 18 12 12 16 13 13 15 13 13 19 14 14 19 17 17 18 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 19 19 19 9 9 5 7 8 7 8 8 6 20 21 20 21 21 6 22 23 22 23 23 5 24 25 24 25 25 3 26 27 26 27 27 3 28 29 28 29 29 2 10 30 10 30 30 11 12 12 13 14 14 15 31 31 16 17 17 18 32 32 16 33 33 15 34 34 19 35 35 19 36 36 18 37 37 113.5732 113.5736 89.4741 113.8652 113.8684 114.653 114.6543 109.3124 90.0926 114.8309 114.8286 114.558 114.5552 107.5035 90.1641 114.4653 114.4688 115.0483 115.0472 107.2428 90.2692 114.5289 114.5257 114.6073 114.6038 107.7792 110.9107 101.8968 109.0268 112.8889 112.0209 109.5967 110.8995 109.0318 101.8982 112.0154 112.892 109.6049 108.5226 107.1196 109.4854 107.1024 109.4992 114.9132 121.7034 117.9497 120.3469 118.7326 122.4875 118.7799 120.5581 121.1695 118.2724 119.5908 119.3075 121.1017 120.7102 117.6609 121.6289 120.3601 118.6856 120.9543 120.4115 118.7251 120.8633 120.4866 118.5599 120.9535 120.4054 120.879 118.7156 120.3103 120.9588 118.7309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 D115 D116 9 9 9 7 7 7 9 9 9 8 8 8 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 1 1 2 2 30 30 9 9 12 12 9 9 11 11 10 10 14 14 10 10 13 13 10 10 31 31 11 11 17 17 11 11 16 16 11 11 32 32 12 12 33 33 13 13 35 35 14 14 36 36 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 7 7 7 9 9 9 8 8 8 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 3 26 27 2 10 30 3 28 29 1 10 30 6 20 21 6 20 21 6 20 21 6 22 23 6 22 23 6 22 23 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 5 24 25 5 24 25 5 24 25 4 24 25 4 24 25 4 24 25 11 12 11 12 11 12 13 14 13 14 15 31 15 31 16 17 16 17 18 32 18 32 16 33 16 33 15 34 15 34 19 35 19 35 19 36 19 36 13 34 13 34 18 37 18 37 17 37 17 37 -56.7376 -177.1354 67.0653 60.0508 175.3738 -59.4188 56.7618 -67.03 177.1588 -60.0668 -175.401 59.3942 0.0121 -117.2912 117.3116 116.8892 -0.4141 -125.8113 -116.8672 125.8295 0.4323 -0.0121 -117.8162 117.7918 -116.1778 126.018 1.626 116.1575 -1.6467 -126.0386 178.443 -67.9255 56.3705 -80.4872 33.1444 157.4403 49.8422 163.4738 -72.2303 -178.4491 -56.3821 67.9228 80.4786 -157.4544 -33.1495 -49.8501 72.2169 -163.4782 -0.0121 117.3655 -117.385 117.533 -125.0894 0.1601 -117.554 -0.1764 125.0732 0.0121 -117.2961 117.316 117.3009 -0.0074 -125.3953 -117.2804 125.4114 0.0235 -58.0706 121.9346 58.1966 -121.7982 -179.9345 0.0707 179.9922 -0.0138 -0.0131 179.9809 -179.9945 0.0043 0.0106 -179.9906 0.0064 -179.9968 -179.9879 0.0089 179.9999 0.0003 -0.0061 179.9943 -0.0011 179.9984 -180.0 -0.0004 0.0029 -179.9981 -179.9938 0.0052 -0.0058 179.9948 179.9909 -0.0085 0.0 179.9993 179.9996 -0.0011 -0.0057 179.9953 179.9948 -0.0042 -0.0003 -179.9993 179.999 0.0 0.0033 -179.9977 -179.996 0.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 10284 LenP2D= 33654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.18D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00593 0.00630 0.01192 0.01433 0.01682 0.01712 0.01716 0.01897 0.01920 0.01936 0.01972 0.01993 0.02071 0.02096 0.02101 0.02131 0.02179 0.02244 0.02282 0.02301 0.02481 0.03205 0.03593 0.03918 0.04897 0.04900 0.04918 0.05206 0.05413 0.05766 0.05890 0.05948 0.06165 0.06298 0.06301 0.06867 0.06953 0.07970 0.08208 0.09045 0.09629 0.10214 0.11321 0.11533 0.11960 0.12425 0.13297 0.15693 0.15964 0.16000 0.16000 0.16002 0.16004 0.16043 0.17963 0.19996 0.20878 0.21997 0.22089 0.22631 0.23489 0.24558 0.24655 0.24932 0.26031 0.27019 0.27696 0.28056 0.28215 0.28532 0.31369 0.32634 0.33035 0.33057 0.33210 0.33276 0.34066 0.34150 0.34189 0.34203 0.34230 0.34254 0.34343 0.34855 0.34913 0.34964 0.34992 0.35019 0.35036 0.35175 0.36895 0.37508 0.38503 0.38774 0.38808 0.39793 0.40556 0.41214 0.42717 0.43560 0.47971 0.48795 0.48869 0.49896 RFO step: Lambda=-7.45054735D-07. 1 2 0.00115619 0.00000080 0.00000075 0.00000045 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 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 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 D114 D115 D116 2.79662 2.77988 2.79659 2.77976 2.97512 2.97194 2.90649 2.90661 2.96953 2.08800 2.08803 2.96687 2.08498 2.08497 2.08365 2.08365 2.08353 2.10748 2.10752 2.08352 2.85454 2.11253 2.72992 2.64397 2.74338 2.71306 2.69792 2.07272 2.70972 2.71138 2.63848 2.06234 2.63492 2.06944 2.07256 2.63657 2.07274 2.70353 2.07095 2.07067 1.91942 1.91941 1.56735 2.00002 1.99973 2.00479 2.00475 1.87825 1.57146 1.99475 1.99497 2.00242 2.00284 1.88659 1.57343 1.98945 1.98911 2.00659 2.00633 1.88780 1.57093 1.99553 1.99591 2.00044 2.00082 1.88882 1.93445 1.83891 1.90986 1.95543 1.91942 1.90383 1.93460 1.90992 1.83892 1.91930 1.95538 1.90380 1.93398 1.91653 1.88033 1.91662 1.88035 1.93561 2.13474 2.05509 2.09336 2.06738 2.14978 2.06603 2.11928 2.08412 2.07978 2.08937 2.08403 2.10979 2.10901 2.06948 2.10469 2.09142 2.08840 2.10337 2.10557 2.07417 2.10345 2.10840 2.07141 2.10337 2.10683 2.09206 2.08430 2.09207 2.10047 2.09064 -1.03106 3.13342 1.08870 1.06053 -3.10228 -0.99242 1.03079 -1.08895 -3.13367 -1.06035 3.10252 0.99260 0.00122 -2.04676 2.04974 2.05100 0.00301 -2.18367 -2.04843 2.18676 0.00008 -0.00123 -2.05363 2.05081 -2.04675 2.18403 0.00528 2.04396 -0.00844 -2.18719 -3.05746 -1.00885 1.11160 -1.27719 0.77142 2.89188 0.97951 3.02813 -1.13460 3.05738 -1.11159 1.00869 1.27730 -2.89167 -0.77139 -0.97943 1.13478 -3.02813 -0.00123 2.04445 -2.04741 2.03994 -2.19757 -0.00625 -2.04274 0.00294 2.19426 0.00123 -2.04008 2.04304 2.03842 -0.00289 -2.20295 -2.03552 2.20636 0.00630 -1.06776 2.07392 1.06298 -2.07853 3.13924 -0.00227 -3.14156 -0.00027 -0.00005 3.14123 -3.14144 -0.00007 0.00023 -3.14158 -0.00013 3.14135 -3.14143 0.00005 -3.14128 0.00014 0.00001 3.14143 -0.00022 3.14139 3.14158 0.00001 0.00014 -3.14159 -3.14134 0.00011 -0.00007 -3.14154 3.14141 -0.00006 -0.00004 3.14147 -3.14146 0.00005 0.00003 -3.14142 -3.14158 0.00015 0.00004 -3.14140 3.14150 0.00007 0.00002 3.14146 -3.14149 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0.00050 0.00028 0.00078 -0.00025 -0.00021 -0.00033 -0.00010 -0.00006 -0.00018 -0.00030 -0.00026 -0.00037 0.00091 -0.00048 0.00028 0.00068 -0.00071 0.00005 0.00059 -0.00081 -0.00005 -0.00086 -0.00025 0.00054 -0.00070 -0.00008 0.00070 -0.00058 0.00003 0.00081 -0.00025 -0.00025 -0.00041 -0.00029 -0.00029 -0.00045 -0.00038 -0.00038 -0.00053 0.00025 0.00024 0.00043 0.00058 0.00057 0.00076 0.00007 0.00005 0.00025 0.00107 0.00057 0.00153 0.00103 0.00126 0.00076 -0.00026 0.00022 0.00024 0.00073 0.00013 0.00029 -0.00035 -0.00020 0.00002 0.00012 -0.00044 -0.00034 -0.00015 -0.00029 0.00033 0.00019 0.00019 0.00015 0.00003 0.00000 -0.00019 0.00000 -0.00029 -0.00010 0.00012 0.00005 0.00022 0.00016 -0.00010 -0.00013 0.00004 0.00002 0.00009 -0.00010 0.00012 -0.00007 0.00011 -0.00005 0.00018 0.00002 -0.00013 0.00004 -0.00010 0.00006 0.00061 0.00030 0.00061 0.00029 -0.00059 0.00061 -0.00005 -0.00007 -0.00004 -0.00008 -0.00011 -0.00019 -0.00009 -0.00008 -0.00005 -0.00006 -0.00001 -0.00015 -0.00015 -0.00001 -0.00005 -0.00034 0.00017 0.00002 -0.00009 0.00002 0.00017 -0.00008 0.00010 0.00005 -0.00006 -0.00003 -0.00021 0.00002 -0.00002 -0.00009 -0.00004 0.00009 -0.00005 0.00000 0.00016 0.00018 -0.00009 0.00024 0.00033 -0.00055 -0.00051 0.00045 0.00022 -0.00011 0.00006 0.00008 0.00012 -0.00028 -0.00013 0.00033 0.00018 -0.00001 -0.00002 -0.00029 0.00000 0.00000 0.00014 -0.00003 0.00010 -0.00017 -0.00048 -0.00078 -0.00007 -0.00026 0.00145 0.00004 -0.00051 -0.00007 -0.00077 0.00145 -0.00023 0.00004 -0.00023 0.00021 -0.00006 0.00038 -0.00020 -0.00011 0.00049 -0.00047 -0.00002 -0.00006 0.00012 -0.00006 -0.00002 0.00026 -0.00025 0.00008 0.00002 -0.00010 0.00010 -0.00023 0.00013 0.00002 0.00006 -0.00009 -0.00002 0.00006 -0.00005 0.00002 0.00002 -0.00004 -0.00007 0.00002 0.00006 -0.00001 -0.00007 0.00007 -0.00008 0.00098 0.00138 0.00001 0.00047 0.00042 0.00011 -0.00134 -0.00093 -0.00004 -0.00040 -0.00036 0.00027 0.00010 0.00053 -0.00034 -0.00051 -0.00007 0.00080 0.00063 0.00107 -0.00027 -0.00027 -0.00032 -0.00037 -0.00037 -0.00041 -0.00005 -0.00006 -0.00010 0.00144 -0.00002 0.00087 0.00116 -0.00030 0.00059 0.00042 -0.00103 -0.00014 -0.00138 -0.00083 0.00007 -0.00118 -0.00063 0.00027 -0.00042 0.00013 0.00103 -0.00027 -0.00030 -0.00042 -0.00026 -0.00029 -0.00041 -0.00048 -0.00051 -0.00062 0.00027 0.00028 0.00045 0.00058 0.00058 0.00076 0.00014 0.00015 0.00032 0.00113 0.00068 0.00122 0.00077 0.00115 0.00069 -0.00024 0.00020 0.00022 0.00067 0.00012 0.00026 -0.00032 -0.00019 0.00002 0.00011 -0.00040 -0.00031 -0.00014 -0.00027 0.00031 0.00018 0.00017 0.00013 0.00003 0.00000 -0.00017 0.00000 -0.00027 -0.00009 0.00011 0.00005 0.00020 0.00014 -0.00010 -0.00012 0.00004 0.00002 0.00008 -0.00009 0.00012 -0.00006 0.00010 -0.00004 0.00017 0.00002 -0.00012 0.00003 -0.00010 0.00005 2.79723 2.78017 2.79720 2.78005 2.97453 2.97255 2.90644 2.90654 2.96949 2.08791 2.08792 2.96669 2.08488 2.08489 2.08360 2.08359 2.08352 2.10733 2.10737 2.08351 2.85449 2.11219 2.73009 2.64399 2.74329 2.71308 2.69810 2.07264 2.70982 2.71143 2.63842 2.06231 2.63471 2.06946 2.07255 2.63649 2.07270 2.70362 2.07090 2.07068 1.91958 1.91960 1.56727 2.00026 2.00006 2.00424 2.00424 1.87870 1.57169 1.99465 1.99503 2.00250 2.00297 1.88631 1.57330 1.98978 1.98929 2.00658 2.00631 1.88752 1.57093 1.99553 1.99605 2.00041 2.00092 1.88865 1.93397 1.83813 1.90979 1.95517 1.92087 1.90388 1.93409 1.90985 1.83814 1.92075 1.95514 1.90384 1.93375 1.91674 1.88027 1.91700 1.88014 1.93550 2.13522 2.05462 2.09334 2.06732 2.14990 2.06597 2.11927 2.08438 2.07953 2.08945 2.08405 2.10968 2.10911 2.06926 2.10482 2.09144 2.08847 2.10328 2.10555 2.07423 2.10340 2.10843 2.07143 2.10333 2.10675 2.09207 2.08436 2.09206 2.10041 2.09072 -1.03113 3.13440 1.09008 1.06054 -3.10181 -0.99200 1.03089 -1.09028 -3.13460 -1.06039 3.10212 0.99223 0.00149 -2.04667 2.05027 2.05067 0.00251 -2.18374 -2.04763 2.18740 0.00115 -0.00149 -2.05390 2.05049 -2.04712 2.18366 0.00487 2.04390 -0.00850 -2.18729 -3.05603 -1.00887 1.11247 -1.27604 0.77113 2.89247 0.97994 3.02710 -1.13475 3.05600 -1.11243 1.00876 1.27613 -2.89230 -0.77112 -0.97985 1.13491 -3.02710 -0.00150 2.04415 -2.04783 2.03968 -2.19786 -0.00665 -2.04322 0.00243 2.19364 0.00150 -2.03980 2.04349 2.03900 -0.00230 -2.20219 -2.03538 2.20651 0.00662 -1.06663 2.07459 1.06421 -2.07776 3.14039 -0.00158 3.14139 -0.00007 0.00017 -3.14128 -3.14132 0.00019 -0.00009 3.14142 -0.00011 3.14146 3.14135 -0.00026 -3.14142 -0.00012 0.00031 -3.14158 -0.00006 3.14153 -3.14157 0.00001 -0.00003 -3.14159 3.14158 0.00002 0.00004 -3.14149 -3.14157 0.00008 -0.00014 3.14135 -3.14143 0.00007 0.00012 -3.14151 -3.14147 0.00009 0.00014 -3.14144 -3.14152 0.00008 -0.00009 3.14149 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000038 0.005310 0.001156 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.069416e-06 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 7 9 8 9 4 5 7 8 6 20 21 6 22 23 24 25 26 27 28 29 10 30 11 12 13 14 15 31 16 17 18 32 16 33 34 19 35 19 36 37 1.4799 1.471 1.4799 1.471 1.5744 1.5727 1.538 1.5381 1.5714 1.1049 1.1049 1.57 1.1033 1.1033 1.1026 1.1026 1.1026 1.1152 1.1153 1.1026 1.5106 1.1179 1.4446 1.3991 1.4517 1.4357 1.4277 1.0968 1.4339 1.4348 1.3962 1.0913 1.3943 1.0951 1.0968 1.3952 1.0968 1.4306 1.0959 1.0958 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 8 4 4 4 5 5 7 3 3 3 6 6 20 3 3 3 6 6 22 4 4 4 5 5 24 1 1 1 3 3 26 2 2 2 3 3 28 1 1 1 2 2 10 9 9 11 10 10 13 10 10 15 11 11 16 11 11 18 12 12 16 13 13 15 13 13 19 14 14 19 17 17 18 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 19 19 19 9 9 5 7 8 7 8 8 6 20 21 20 21 21 6 22 23 22 23 23 5 24 25 24 25 25 3 26 27 26 27 27 3 28 29 28 29 29 2 10 30 10 30 30 11 12 12 13 14 14 15 31 31 16 17 17 18 32 32 16 33 33 15 34 34 19 35 35 19 36 36 18 37 37 109.9744 109.9742 89.8027 114.5928 114.576 114.8661 114.8634 107.6157 90.0383 114.2909 114.3036 114.7305 114.7545 108.0936 90.151 113.9869 113.9675 114.9689 114.9542 108.1631 90.0079 114.3356 114.3571 114.6169 114.6385 108.2215 110.8356 105.3616 109.4267 112.038 109.9749 109.0816 110.8444 109.4303 105.3622 109.9675 112.0348 109.0797 110.809 109.8089 107.7352 109.8144 107.7359 110.9021 122.3116 117.7477 119.9407 118.4519 123.1731 118.375 121.4261 119.4113 119.1626 119.7119 119.4061 120.882 120.8372 118.5727 120.5901 119.8293 119.6567 120.514 120.64 118.8412 120.5187 120.8027 118.683 120.5143 120.7123 119.8661 119.4216 119.8667 120.3481 119.7851 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D113 D114 D115 9 9 9 7 7 7 9 9 9 8 8 8 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 1 1 2 2 30 30 9 9 12 12 9 9 11 11 10 10 14 14 10 10 13 13 10 10 31 31 11 11 17 17 11 11 16 16 11 11 32 32 12 12 33 33 13 13 35 35 14 14 36 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 7 7 7 9 9 9 8 8 8 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 3 26 27 2 10 30 3 28 29 1 10 30 6 20 21 6 20 21 6 20 21 6 22 23 6 22 23 6 22 23 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 5 24 25 5 24 25 5 24 25 4 24 25 4 24 25 4 24 25 11 12 11 12 11 12 13 14 13 14 15 31 15 31 16 17 16 17 18 32 18 32 16 33 16 33 15 34 15 34 19 35 19 35 19 36 19 36 13 34 13 34 18 37 18 37 17 37 17 -59.0751 179.5319 62.3778 60.7641 -177.7475 -56.8616 59.0597 -62.3921 -179.5459 -60.7536 177.7612 56.8717 0.0702 -117.2709 117.4412 117.5138 0.1727 -125.1152 -117.3665 125.2924 0.0045 -0.0702 -117.6642 117.5027 -117.2702 125.1359 0.3027 117.1101 -0.4838 -125.3169 -175.1798 -57.8027 63.6902 -73.1778 44.1994 165.6923 56.1221 173.4992 -65.0079 175.175 -63.6896 57.7934 73.1841 -165.6806 -44.1975 -56.1173 65.0181 -173.4989 -0.0703 117.1383 -117.3082 116.8799 -125.9115 -0.358 -117.0404 0.1682 125.7217 0.0704 -116.8879 117.0578 116.7928 -0.1654 -126.2197 -116.6268 126.415 0.3607 -61.1782 118.8267 60.9044 -119.0907 179.8653 -0.1299 180.002 -0.0156 -0.003 -180.0206 -179.9914 -0.0038 0.0133 180.001 -0.0076 179.9862 180.0091 0.0029 -179.982 0.0083 0.0004 -180.0093 -0.0129 179.9885 -180.0005 0.0008 0.0082 -179.9999 180.0145 0.0064 -0.0041 -179.9971 -180.0104 -0.0034 -0.0026 179.9929 -179.9927 0.0028 0.0019 -179.9898 -179.9995 0.0088 0.002 -179.989 -180.0051 0.0039 0.0013 179.9924 -179.9942 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.1806999999999 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0.25121 0.51860 0.25131 0.51531 0.24727 0.51770 0.28289 0.51769 0.28292 0.51532 0.24724 0.51923 0.26970 0.52010 0.24483 0.51330 0.20302 0.51982 0.25136 0.51940 0.24031 0.52006 0.24219 0.52029 0.25250 0.52017 0.25234 2.6515 0.7206 -0.0069 2.7477 -93.7477 -100.9705 -118.3063 0.9509 -0.1248 0.1818 10.5938 3.3710 -13.9648 0.9509 -0.1248 0.1818 -54.3962 5.9588 -0.2760 -22.5241 4.1278 0.5096 13.5326 -3.6974 0.3090 -0.4314 -5044.7782 -1474.1149 -381.0755 51.4066 12.9333 55.8404 -4.5025 14.5207 -7.6415 -1094.6446 -964.7332 -361.6696 -1.6598 4.6983 6.8016 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 0 236.1806999999999 AuxInfo=1/0/N:19,18,15,6,17,16,14,12,4,5,7,8,13,11,10,9,3,1,2/E:(9,10)(11,12)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3/rA:37OOCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s3;s2s3;s1s2;s9;s10;s10;s11;s11;s12;s13s15;s13;s14;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.421825 0.000000 2.484939 2.485113 0.000000 3.912135 3.912098 1.574364 0.000000 3.199441 3.199662 1.572685 2.221465 0.000000 4.398925 4.397897 2.225141 1.571408 1.570001 0.000000 1.479906 2.864069 1.538047 2.619096 2.621677 3.371069 0.000000 2.863929 1.479891 1.538112 2.618903 2.621692 3.369485 2.482587 0.000000 1.471047 1.470984 2.886757 4.378759 3.794227 5.020912 2.416907 2.416840 0.000000 2.439638 2.439669 4.287701 5.828351 4.913009 6.299468 3.754622 3.754623 1.510558 0.000000 3.084193 3.081975 4.855224 6.428103 5.033505 6.560567 4.478060 4.476417 2.588733 1.444613 0.000000 3.489905 3.491909 5.376633 6.841575 6.197937 7.500953 4.705151 4.706716 2.491452 1.399131 2.462124 0.000000 4.423646 4.422239 6.305634 7.879052 6.444681 7.987317 5.863845 5.862700 3.896574 2.488522 1.451736 2.835284 0.000000 3.115626 3.110748 4.428777 5.933629 4.171230 5.741060 4.313374 4.309617 3.038533 2.533338 1.435692 3.795260 2.479876 0.000000 4.706092 4.707814 6.700882 8.203421 7.375880 8.759929 6.025944 6.027356 3.825297 2.465529 2.864728 1.427679 2.457284 4.299464 0.000000 5.073165 5.073470 7.084136 8.645590 7.475290 8.965307 6.502660 6.502895 4.359654 2.850796 2.495434 2.441893 1.433921 3.792842 1.394339 0.000000 5.420316 5.417779 7.161618 8.707492 7.009635 8.579542 6.828854 6.826703 5.080349 3.800226 2.492313 4.270067 1.434799 2.838547 3.769622 2.495351 0.000000 4.404539 4.399414 5.578279 6.996898 5.013430 6.552663 5.545339 5.541008 4.434632 3.801704 2.462866 4.924382 2.842403 1.396223 5.126350 4.276316 2.445687 0.000000 5.418535 5.414505 6.864555 8.334639 6.415224 7.965566 6.702532 6.699063 5.298347 4.306683 2.862830 5.122644 2.460794 2.456938 4.917972 3.771589 1.395215 1.430646 0.000000 4.153398 4.646051 2.265097 1.104920 3.005570 2.267801 2.697531 3.423446 4.816201 6.281544 6.972180 7.201341 8.407829 6.561111 8.582047 9.102286 9.286110 7.652367 8.964858 0.000000 4.645485 4.153424 2.265265 1.104938 3.007067 2.268106 3.422696 2.697425 4.815593 6.281130 6.971524 7.201274 8.407333 6.559957 8.582081 9.102115 9.285394 7.651052 8.963789 1.788873 0.000000 3.674675 3.029972 2.258640 3.005298 1.103322 2.268182 3.420616 2.695941 3.945253 4.879242 4.818219 6.202840 6.169035 3.843654 7.288842 7.270804 6.623466 4.556010 5.953432 3.945663 3.519319 0.000000 3.030818 3.676848 2.258401 3.003836 1.103320 2.268003 2.695594 3.421512 3.946904 4.881401 4.821977 6.203945 6.172536 3.849640 7.290202 7.273171 6.627943 4.562805 5.959195 3.515326 3.945692 1.787055 0.000000 5.290756 4.863100 3.006480 2.261215 2.263374 1.102621 4.340898 3.793478 5.723399 6.965558 7.165862 8.176651 8.569457 6.284214 9.414549 9.581309 9.096838 7.002127 8.417537 3.064228 2.488451 2.495040 3.069183 0.000000 4.867203 5.291584 3.008023 2.261478 2.263637 1.102622 3.797956 4.340762 5.726075 6.968318 7.169097 8.178987 8.572589 6.288084 9.416921 9.584040 9.100284 7.006249 8.421385 2.488406 3.063819 3.068652 2.495167 1.786581 0.000000 2.066459 3.847692 2.203137 2.886325 2.796008 3.361432 1.102557 3.466094 3.339879 4.503652 5.044123 5.473538 6.380497 4.724793 6.711837 7.091097 7.224576 5.810368 6.989822 2.689769 3.874976 3.764638 2.529879 4.439477 3.456900 0.000000 2.128786 3.281259 2.186603 2.905933 3.562456 4.043622 1.115230 2.763183 2.684677 4.059910 5.055026 4.725853 6.376133 5.145678 6.105274 6.799710 7.482190 6.449747 7.518460 2.745929 3.483825 4.338368 3.771027 4.964997 4.480195 1.806466 0.000000 3.281312 2.128835 2.186581 2.905573 3.562408 4.042110 2.763189 1.115250 2.684804 4.060122 5.053709 4.727695 6.375247 5.142562 6.106950 6.800167 7.480345 6.446023 7.515416 3.485216 2.744580 3.771547 4.338817 4.475712 4.965084 3.802783 2.574506 0.000000 3.847497 2.066449 2.203149 2.885941 2.795945 3.358552 3.466051 1.102550 3.339809 4.503680 5.041581 5.475935 6.378676 4.718774 6.714102 7.091511 7.221027 5.803111 6.983991 3.875452 2.690406 2.531048 3.765580 3.450605 4.437267 4.349510 3.802778 1.806456 0.000000 2.101327 2.101281 3.204847 4.481500 4.437725 5.429510 2.611159 2.611183 1.117905 2.176334 3.510303 2.568134 4.664253 4.136004 3.995754 4.835500 5.959483 5.529203 6.317598 4.777288 4.776120 4.704200 4.705287 6.139785 6.142553 3.601067 2.386825 2.387049 3.601126 0.000000 3.705318 3.708602 5.401784 6.738598 6.457538 7.608045 4.673851 4.676606 2.668440 2.160518 3.455603 1.096834 3.932048 4.688494 2.183446 3.427903 5.366845 5.906678 6.196595 7.006328 7.006467 6.566869 6.567041 8.298393 8.300334 5.500875 4.436348 4.439579 5.505023 2.260375 0.000000 2.535219 2.528879 3.423569 4.886550 3.080035 4.649776 3.480315 3.475400 2.672265 2.759517 2.179677 4.148568 3.465290 1.091344 4.940458 4.669553 3.929890 2.165949 3.449795 5.543379 5.541905 2.806566 2.813931 5.210431 5.214625 3.888973 4.406203 4.402294 3.881240 3.782562 4.861672 0.000000 5.585476 5.587991 7.563713 9.017954 8.348840 9.682363 6.833092 6.835261 4.678830 3.447926 3.959683 2.187398 3.453789 5.394557 1.095100 2.166571 4.659128 6.196394 5.894037 9.343173 9.343420 8.293142 8.293933 10.344596 10.346703 7.530323 6.773938 6.776438 7.533821 4.642311 2.504021 6.018338 0.000000 6.137613 6.137925 8.169034 9.733821 8.507830 10.016153 7.579723 7.579976 5.456324 3.947533 3.483007 3.442422 2.185464 4.663062 2.167998 1.096754 2.712955 4.902850 4.103443 10.191478 10.191352 8.266103 8.268513 10.617788 10.620516 8.132773 7.875373 7.875851 8.133224 5.907721 4.339991 5.617533 2.507328 0.000000 6.423614 6.421542 8.235155 9.787894 8.106480 9.676385 7.857615 7.855803 6.040341 4.670588 3.479912 4.895375 2.184583 3.935368 4.099973 2.710554 1.096846 3.446262 2.168816 10.353734 10.353116 7.709626 7.713817 10.187911 10.191265 8.247668 8.464271 8.462727 8.244663 6.846919 5.972722 5.026707 4.804761 2.464841 0.000000 4.872834 4.866845 5.677228 6.955239 4.820775 6.273352 5.812995 5.807660 5.079357 4.691643 3.454986 5.905279 3.938258 2.162027 6.198966 5.372179 3.432299 1.095900 2.188173 7.640288 7.638645 4.301230 4.309325 6.639578 6.644079 5.960113 6.813395 6.808783 5.950966 6.196456 6.839145 2.497355 7.276205 5.979756 4.345177 0.000000 6.420929 6.416569 7.767668 9.186664 7.168293 8.682814 7.659908 7.656022 6.367809 5.402434 3.958491 6.192321 3.456201 3.442977 5.892659 4.658990 2.166142 2.192000 1.095753 9.832324 9.831126 6.656115 6.662243 9.079034 9.083017 7.876114 8.521974 8.518507 7.869486 7.401174 7.273553 4.347674 6.818176 4.805341 2.505775 2.513305 0.000000 0.7832013 0.2352203 0.1950796 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= 223 224 224 224 224 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 10206 LenP2D= 33272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.27D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 223 223 223 223 223 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -807.652190698439 -807.746810997207 -0.094620298768 -807.926702106011 -0.179891108804 -807.932259086313 -0.005556980302 -807.937144816427 -0.004885730114 -807.937557392814 -0.000412576387 -807.937590870183 -0.000033477369 -807.937598804705 -0.000007934522 -807.937456457532 0.000142347173 -807.937457075251 -0.000000617719 -807.937456778951 0.000000296300 -807.937457279730 -0.000000500779 -807.937457285111 -0.000000005381 -807.937457287060 -0.000000001949 -807.937457287165 -0.000000000105 -807.937457287136 0.000000000029 -807.937457287 16 8.047935337373e+02 -4.728652452656e+03 1.692574565114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04318396e+00 2.83523194e-01 -2.70914917e-03 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 8 8 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 -0.014898101 -0.002804282 0.019268502 -0.015125667 -0.002351333 -0.019169876 0.003829994 0.006001758 0.000061094 0.005109387 0.005061187 -0.000024097 -0.008556575 -0.006603106 -0.000068523 0.008668881 -0.009421592 -0.000079984 0.003259769 -0.003398975 0.005296995 0.003244464 -0.003307864 -0.005394776 -0.007695238 -0.010101755 -0.000072319 0.011178874 0.005786929 0.000031226 0.015393853 -0.000994879 -0.000095479 -0.008602480 0.007807128 0.000131346 -0.014333490 -0.001516578 0.000060938 0.015212446 0.014108996 0.000062234 0.002470283 0.015959791 0.000149465 -0.006406945 -0.012847100 -0.000098137 -0.008139718 0.013608513 0.000193401 -0.006545104 -0.014206785 -0.000118640 0.006813381 -0.015502793 -0.000197126 0.001934317 0.003049605 0.005565538 0.001860965 0.003173743 -0.005476634 -0.001992430 -0.001656850 -0.004602343 -0.001943118 -0.001789094 0.004628806 0.002207390 -0.002016667 -0.003847232 0.002244549 -0.002102030 0.003723544 0.008290730 0.001822543 -0.002208765 0.005806386 0.005818117 -0.000792099 0.005804945 0.005799610 0.000840056 0.008316674 0.001752857 0.002156156 -0.002172222 0.005858797 0.000049002 0.003839980 0.003313241 0.000018753 -0.005160356 -0.002573427 0.000004050 -0.003629619 0.003225723 0.000054049 -0.005071858 -0.000333378 0.000020738 -0.005714404 -0.000476732 0.000024150 0.003727781 -0.003889102 -0.000064474 -0.003227721 -0.004254218 -0.000029539 0.019268502 0.006702496 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -807.949769681140 -807.949807933186 -0.000038252046 -807.949804379724 0.000003553462 -807.949809670661 -0.000005290937 -807.949809707011 -0.000000036350 -807.949809744400 -0.000000037389 -807.949809746109 -0.000000001709 -807.949809746200 -0.000000000091 -807.949809746240 -0.000000000040 -807.949809746 9 8.038760255661e+02 -4.681282827737e+03 1.669446179150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.23479 -1.60718 -1.50131 0.02190 -0.00698 1.11665 -1.12892 2.11863 -0.52179 -0.24776 -0.46849 -0.00868 0.99709 1.19556 -0.00902 -1.76302 0.65715 0.01561 -1.99632 0.71685 -0.00050 -0.17587 -0.05650 0.02617 -0.08360 0.04998 0.03658 0.04264 0.00004 0.02398 -0.03080 0.00316 0.00855 0.00341 0.02289 -0.02619 0.08298 -0.06219 -0.01400 -0.00001 0.00839 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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 1.13245 0.85926 0.94876 0.92454 0.99065 1.27748 1.12832 0.23253 0.41684 0.32207 1.13245 0.85926 0.94873 0.92463 0.99275 1.28170 1.12209 0.23500 0.42002 0.31650 1.17436 0.81399 0.73202 0.44831 0.85395 0.85594 0.86841 -0.01016 -0.01868 -0.21010 1.17433 0.81421 0.72462 0.65928 0.85069 0.86509 0.92771 0.11989 0.13592 0.32783 1.17433 0.81420 0.72645 0.63971 0.85784 0.85162 0.93522 0.11349 0.11387 0.34371 1.17432 0.81431 0.72642 0.61601 0.86329 0.84788 0.92996 0.11503 0.10690 0.21629 1.17443 0.81400 0.74391 0.66415 0.70486 0.94455 0.93438 0.06999 0.21266 0.18945 1.17443 0.81400 0.74390 0.66412 0.70483 0.94363 0.93530 0.06951 0.20993 0.19258 1.17456 0.81380 0.75147 0.66324 0.89539 0.89096 0.69817 0.06818 0.21317 0.04888 1.17433 0.81381 0.75570 0.39073 0.88969 0.92652 0.78827 -0.17996 -0.23870 0.20539 1.17435 0.81370 0.75223 0.50223 0.91195 0.91987 0.77146 -0.16983 -0.06065 0.20957 1.17438 0.81400 0.75198 0.57285 0.92251 0.93461 0.75721 0.14391 0.17272 0.26039 1.17435 0.81381 0.75524 0.44172 0.91406 0.92454 0.76780 -0.34288 -0.07354 0.21186 1.17437 0.81387 0.75564 0.57325 0.96210 0.91045 0.74078 0.18083 -0.00197 0.22611 1.17439 0.81413 0.75275 0.52556 0.91542 0.93817 0.75952 0.02331 0.09365 0.24930 1.17439 0.81399 0.75411 0.56051 0.93739 0.92039 0.75261 0.18052 0.10979 0.24747 1.17438 0.81400 0.75137 0.55951 0.93551 0.91656 0.76208 0.18474 0.08891 0.25464 1.17440 0.81410 0.75302 0.53519 0.91351 0.93915 0.75492 0.00611 0.11906 0.25834 1.17441 0.81414 0.75405 0.53425 0.91567 0.93758 0.75201 0.00745 0.10859 0.24711 0.51413 0.25675 0.51414 0.25671 0.51435 0.24655 0.51433 0.24646 0.51537 0.26103 0.51538 0.26087 0.51648 0.24503 0.51253 0.29733 0.51252 0.29731 0.51648 0.24509 0.51653 0.28079 0.51672 0.25518 0.51507 0.19782 0.51633 0.25634 0.51590 0.24660 0.51620 0.24960 0.51644 0.26028 0.51647 0.25829 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 O O 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 -0.232897 -0.233109 0.491972 -0.599566 -0.570444 -0.410428 -0.452363 -0.452219 -0.217801 0.474236 0.175124 -0.504574 0.413034 -0.335431 -0.246202 -0.451162 -0.441713 -0.267808 -0.245254 0.229121 0.229146 0.239098 0.239203 0.223597 0.223757 0.238493 0.190140 0.190177 0.238431 0.202684 0.228094 0.287105 0.227334 0.237501 0.234201 0.223281 0.225241 0.00000 9.59150560e-01 3.52647049e-01 -2.77087648e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4379 0.8963 -0.0070 2.5975 -92.0168 -100.7218 -119.2331 1.3579 -0.1481 0.2045 11.9738 3.2688 -15.2425 1.3579 -0.1481 0.2045 -51.7912 10.2794 -0.1829 -23.5596 6.7611 0.6383 16.5107 -0.0520 0.2367 -0.5139 -5343.1626 -1476.4278 -387.1894 0.1126 12.7374 7.7896 -4.6164 14.6661 -8.2968 -1145.8425 -1023.0974 -365.3345 -1.5546 4.7132 -12.2921 0 -807.9498097 6.854E-9 7.179E-5 8.902215,2.4302368,-11.3324518,1.009561,-0.1100728,0.1520075 C01 [X(C17H18O2)] 0.9591506 0.352647 -0.0027709 @ -0.000100815 -0.000054172 0.000048853 -0.000084223 -0.000034813 -0.000045912 0.000056718 0.000156933 -0.000003091 -0.000157703 -0.000075817 -0.000019164 0.000012211 -0.000132839 -0.000016435 -0.000048494 0.000023791 0.000026037 0.000338347 0.000146214 -0.000066748 0.000339701 0.000140347 0.000069648 -0.000127961 0.000137517 -0.000001611 0.000005011 -0.000023636 -0.000013298 -0.000080997 -0.000012025 -0.000014620 0.000164299 0.000028274 0.000010713 0.000111552 0.000006512 0.000003006 -0.000031947 -0.000092976 0.000020801 -0.000099113 -0.000064884 -0.000001054 -0.000009905 0.000106045 -0.000000892 -0.000013966 -0.000047796 0.000001902 0.000073353 0.000009973 0.000003975 -0.000070687 0.000042924 -0.000002006 -0.000004216 0.000006550 -0.000024669 0.000004834 0.000004585 0.000035793 -0.000001778 -0.000036815 0.000039893 -0.000003364 -0.000024693 -0.000030906 -0.000000375 -0.000012819 0.000015111 0.000006436 -0.000018512 -0.000026179 -0.000036999 -0.000045229 -0.000009060 -0.000052446 -0.000033516 0.000085687 -0.000054482 -0.000033940 -0.000088934 -0.000037513 -0.000047088 0.000005348 -0.000018920 -0.000096522 -0.000005679 -0.000040074 0.000003403 -0.000002384 -0.000018942 0.000028813 -0.000000195 -0.000002689 0.000011075 -0.000002238 0.000004582 0.000010520 0.000000992 0.000006579 0.000008982 0.000002035 -0.000016312 0.000011338 0.000001558 -0.000009703 0.000004294 0.000003724 236.1806999999999 AuxInfo=1/0/N:19,18,15,6,17,16,14,12,4,5,7,8,13,11,10,9,3,1,2/E:(9,10)(11,12)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3/rA:37OOCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s3;s2s3;s1s2;s9;s10;s10;s11;s11;s12;s13s15;s13;s14;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000297640 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:19,18,15,6,17,16,14,12,4,5,7,8,13,11,10,9,3,1,2/E:(9,10)(11,12)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3/rA:37OOCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s3;s2s3;s1s2;s9;s10;s10;s11;s11;s12;s13s15;s13;s14;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24325.inp" -scrdir="/scratch/" chk=000297640-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000297640 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 16 16 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 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 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 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 (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| 0.000353 0.000072 0.010178 0.003878 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.614271e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1400.0107893545 226 528 226 68 68 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 37 37 37 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 0 236.1806999999999 AuxInfo=1/0/N:19,18,15,6,17,16,14,12,4,5,7,8,13,11,10,9,3,1,2/E:(9,10)(11,12)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3/rA:37OOCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s3;s2s3;s1s2;s9;s10;s10;s11;s11;s12;s13s15;s13;s14;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.421826 0.000000 2.484939 2.485112 0.000000 3.912135 3.912098 1.574364 0.000000 3.199441 3.199663 1.572686 2.221465 0.000000 4.398925 4.397896 2.225141 1.571408 1.570000 0.000000 1.479906 2.864070 1.538047 2.619096 2.621677 3.371069 0.000000 2.863929 1.479891 1.538112 2.618903 2.621693 3.369484 2.482587 0.000000 1.471047 1.470985 2.886758 4.378759 3.794228 5.020912 2.416907 2.416841 0.000000 2.439638 2.439670 4.287701 5.828352 4.913009 6.299468 3.754623 3.754624 1.510558 0.000000 3.084193 3.081975 4.855224 6.428103 5.033505 6.560567 4.478060 4.476417 2.588732 1.444613 0.000000 3.489905 3.491910 5.376633 6.841575 6.197938 7.500953 4.705152 4.706716 2.491451 1.399131 2.462124 0.000000 4.423646 4.422239 6.305634 7.879051 6.444682 7.987317 5.863845 5.862700 3.896573 2.488522 1.451736 2.835284 0.000000 3.115627 3.110749 4.428778 5.933629 4.171231 5.741060 4.313374 4.309617 3.038533 2.533338 1.435691 3.795260 2.479875 0.000000 4.706092 4.707814 6.700883 8.203421 7.375881 8.759929 6.025944 6.027356 3.825297 2.465529 2.864729 1.427679 2.457284 4.299464 0.000000 5.073165 5.073470 7.084136 8.645590 7.475291 8.965306 6.502660 6.502896 4.359654 2.850796 2.495434 2.441893 1.433921 3.792842 1.394339 0.000000 5.420316 5.417780 7.161619 8.707493 7.009635 8.579542 6.828855 6.826703 5.080349 3.800226 2.492314 4.270067 1.434799 2.838546 3.769622 2.495351 0.000000 4.404539 4.399414 5.578279 6.996898 5.013430 6.552663 5.545340 5.541008 4.434632 3.801704 2.462866 4.924382 2.842403 1.396223 5.126350 4.276315 2.445687 0.000000 5.418535 5.414505 6.864555 8.334639 6.415225 7.965566 6.702532 6.699063 5.298347 4.306683 2.862830 5.122644 2.460793 2.456937 4.917972 3.771589 1.395215 1.430646 0.000000 4.153399 4.646051 2.265097 1.104921 3.005570 2.267800 2.697531 3.423446 4.816202 6.281545 6.972180 7.201342 8.407829 6.561112 8.582047 9.102287 9.286111 7.652367 8.964858 0.000000 4.645486 4.153424 2.265265 1.104938 3.007067 2.268106 3.422696 2.697425 4.815594 6.281130 6.971523 7.201274 8.407332 6.559957 8.582081 9.102115 9.285395 7.651052 8.963789 1.788874 0.000000 3.674675 3.029972 2.258640 3.005298 1.103322 2.268182 3.420615 2.695941 3.945253 4.879242 4.818218 6.202841 6.169034 3.843655 7.288841 7.270804 6.623465 4.556010 5.953432 3.945663 3.519320 0.000000 3.030819 3.676849 2.258401 3.003836 1.103320 2.268002 2.695594 3.421512 3.946905 4.881402 4.821977 6.203946 6.172536 3.849641 7.290203 7.273171 6.627944 4.562806 5.959196 3.515326 3.945692 1.787055 0.000000 5.290756 4.863100 3.006480 2.261215 2.263373 1.102621 4.340898 3.793478 5.723399 6.965559 7.165862 8.176651 8.569457 6.284214 9.414550 9.581309 9.096838 7.002126 8.417537 3.064229 2.488452 2.495039 3.069182 0.000000 4.867203 5.291584 3.008024 2.261478 2.263636 1.102623 3.797956 4.340763 5.726076 6.968318 7.169097 8.178988 8.572589 6.288085 9.416921 9.584040 9.100284 7.006249 8.421385 2.488406 3.063819 3.068652 2.495166 1.786581 0.000000 2.066460 3.847693 2.203137 2.886325 2.796008 3.361432 1.102557 3.466094 3.339879 4.503653 5.044123 5.473538 6.380497 4.724793 6.711838 7.091098 7.224577 5.810369 6.989822 2.689768 3.874976 3.764638 2.529878 4.439477 3.456900 0.000000 2.128786 3.281259 2.186603 2.905933 3.562456 4.043622 1.115230 2.763182 2.684677 4.059910 5.055025 4.725853 6.376132 5.145678 6.105274 6.799710 7.482190 6.449746 7.518460 2.745930 3.483825 4.338367 3.771027 4.964996 4.480195 1.806467 0.000000 3.281312 2.128835 2.186580 2.905573 3.562409 4.042109 2.763189 1.115251 2.684805 4.060122 5.053709 4.727696 6.375247 5.142563 6.106950 6.800168 7.480345 6.446023 7.515416 3.485216 2.744580 3.771548 4.338818 4.475713 4.965085 3.802783 2.574505 0.000000 3.847496 2.066448 2.203149 2.885941 2.795946 3.358552 3.466051 1.102549 3.339809 4.503679 5.041580 5.475935 6.378675 4.718774 6.714102 7.091511 7.221026 5.803110 6.983990 3.875452 2.690406 2.531048 3.765580 3.450606 4.437268 4.349510 3.802777 1.806456 0.000000 2.101327 2.101282 3.204846 4.481501 4.437726 5.429510 2.611159 2.611184 1.117905 2.176334 3.510303 2.568135 4.664253 4.136004 3.995754 4.835501 5.959484 5.529203 6.317598 4.777288 4.776120 4.704200 4.705288 6.139785 6.142553 3.601068 2.386824 2.387049 3.601126 0.000000 3.705318 3.708603 5.401784 6.738598 6.457539 7.608044 4.673852 4.676606 2.668440 2.160518 3.455603 1.096834 3.932048 4.688494 2.183446 3.427903 5.366845 5.906678 6.196595 7.006328 7.006467 6.566869 6.567042 8.298393 8.300335 5.500876 4.436348 4.439579 5.505022 2.260375 0.000000 2.535219 2.528879 3.423569 4.886550 3.080036 4.649776 3.480315 3.475400 2.672265 2.759517 2.179677 4.148568 3.465289 1.091345 4.940457 4.669553 3.929890 2.165949 3.449795 5.543379 5.541905 2.806565 2.813932 5.210431 5.214625 3.888973 4.406202 4.402294 3.881239 3.782562 4.861672 0.000000 5.585476 5.587991 7.563713 9.017954 8.348840 9.682362 6.833092 6.835261 4.678829 3.447925 3.959683 2.187398 3.453789 5.394556 1.095100 2.166571 4.659128 6.196393 5.894037 9.343174 9.343420 8.293142 8.293933 10.344595 10.346703 7.530323 6.773938 6.776438 7.533820 4.642311 2.504021 6.018337 0.000000 6.137613 6.137926 8.169034 9.733821 8.507831 10.016153 7.579724 7.579976 5.456324 3.947533 3.483008 3.442422 2.185464 4.663062 2.167997 1.096754 2.712956 4.902850 4.103443 10.191479 10.191353 8.266103 8.268513 10.617788 10.620516 8.132774 7.875373 7.875852 8.133223 5.907721 4.339991 5.617533 2.507328 0.000000 6.423614 6.421542 8.235155 9.787894 8.106480 9.676384 7.857615 7.855803 6.040340 4.670587 3.479912 4.895374 2.184583 3.935367 4.099972 2.710553 1.096845 3.446261 2.168816 10.353734 10.353116 7.709626 7.713818 10.187910 10.191265 8.247668 8.464271 8.462727 8.244662 6.846919 5.972722 5.026706 4.804761 2.464841 0.000000 4.872834 4.866845 5.677228 6.955239 4.820775 6.273352 5.812995 5.807660 5.079357 4.691643 3.454986 5.905280 3.938258 2.162027 6.198966 5.372178 3.432299 1.095900 2.188172 7.640288 7.638646 4.301230 4.309326 6.639578 6.644079 5.960113 6.813395 6.808784 5.950966 6.196456 6.839146 2.497355 7.276205 5.979756 4.345176 0.000000 6.420929 6.416569 7.767668 9.186664 7.168293 8.682813 7.659908 7.656022 6.367809 5.402434 3.958491 6.192321 3.456201 3.442977 5.892658 4.658989 2.166142 2.192000 1.095753 9.832324 9.831126 6.656115 6.662243 9.079033 9.083017 7.876114 8.521974 8.518507 7.869486 7.401175 7.273553 4.347674 6.818176 4.805341 2.505775 2.513304 0.000000 C17H18O2 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 0 236.1806999999999 AuxInfo=1/0/N:19,18,15,6,17,16,14,12,4,5,7,8,13,11,10,9,3,1,2/E:(9,10)(11,12)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3/rA:37OOCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s3;s2s3;s1s2;s9;s10;s10;s11;s11;s12;s13s15;s13;s14;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7832013 0.2352202 0.1950796 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= 11325 NPrTT= 57744 LenC2= 10206 LenP2D= 33272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.27D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 223 223 223 223 223 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -807.686825571180 -807.772450344187 -0.085624773007 -807.937578105356 -0.165127761169 -807.944044938409 -0.006466833052 -807.949591028197 -0.005546089789 -807.949974188336 -0.000383160138 -807.949996253159 -0.000022064823 -807.950003820569 -0.000007567410 -807.949818823253 0.000184997316 -807.949819096504 -0.000000273251 -807.949819004966 0.000000091538 -807.949819454160 -0.000000449194 -807.949819463097 -0.000000008937 -807.949819463312 -0.000000000215 -807.949819463439 -0.000000000127 -807.949819463413 0.000000000026 -807.949819463 16 8.038759761965e+02 -4.681282727843e+03 1.669446142828e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 402653184 MDV= 73478519 LenX= 73478519 LenY= 73427002 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859067. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 5.19D+02 1.41D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.24D+02 2.46D+00. 111 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 6.25D-01 9.34D-02. 111 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.33D-04 1.44D-03. 73 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 2.32D-08 1.52D-05. 7 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 2.32D-12 1.30D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.34D-15 7.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 526 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.217 1.166 217.970 0.040 -0.014 106.226 397.797 2.534 457.601 0.120 -0.020 178.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2903.300S 2018-04-21T14:16:19.000+02:00 -18.76820 -18.76816 -9.99722 -9.94632 -9.94629 -9.91702 -9.91267 -9.91216 -9.91106 -9.90525 -9.90383 -9.90346 -9.90294 -9.90026 -9.89918 -9.89794 -9.89764 -9.89282 -9.89225 -0.97032 -0.90630 -0.79094 -0.77819 -0.74239 -0.71092 -0.67622 -0.66631 -0.64964 -0.61595 -0.60429 -0.59505 -0.55666 -0.55243 -0.53594 -0.51950 -0.48314 -0.45921 -0.45654 -0.44970 -0.44195 -0.43612 -0.42658 -0.42266 -0.40713 -0.38317 -0.37756 -0.37596 -0.36482 -0.36041 -0.34855 -0.34659 -0.34511 -0.33906 -0.33810 -0.32232 -0.30240 -0.29191 -0.28882 -0.28600 -0.28482 -0.26885 -0.26788 -0.25863 -0.24816 -0.21961 -0.21680 -0.21191 -0.18859 -0.06695 -0.03603 -0.00876 0.04012 0.05076 0.06396 0.07778 0.07886 0.08691 0.09473 0.10008 0.10729 0.11378 0.12353 0.12642 0.12676 0.13216 0.13797 0.14283 0.14732 0.15107 0.15613 0.16183 0.17045 0.17378 0.18305 0.19604 0.19688 0.20306 0.20959 0.21059 0.22014 0.22289 0.23442 0.23990 0.24102 0.25358 0.26247 0.26642 0.27520 0.27929 0.28340 0.28740 0.29401 0.31026 0.31758 0.31778 0.32487 0.32997 0.33741 0.33822 0.34875 0.34966 0.36018 0.36606 0.36707 0.37380 0.37851 0.38048 0.38100 0.38853 0.39198 0.39699 0.40523 0.40925 0.41398 0.41834 0.42422 0.42624 0.44050 0.44439 0.44468 0.47005 0.47964 0.48216 0.48611 0.50528 0.51271 0.51827 0.53771 0.57553 0.58090 0.58201 0.58822 0.60258 0.60692 0.61839 0.62984 0.65242 0.66181 0.68666 0.72355 0.73323 0.75151 0.78415 0.80698 0.83905 0.84562 0.84909 0.87039 0.89824 0.91090 0.92104 0.93184 0.95101 0.95261 0.96180 0.97504 0.98517 0.99002 0.99604 1.00116 1.01496 1.04435 1.06439 1.07614 1.08436 1.11538 1.12001 1.13031 1.13636 1.15745 1.16348 1.16934 1.19883 1.20749 1.23952 1.27182 1.28687 1.30639 1.31521 1.33884 1.41509 1.44687 1.48205 1.48497 1.53360 1.74047 1.86026 22.30116 22.46001 22.48309 22.54872 22.56562 22.58659 22.59624 22.60891 22.61703 22.62086 22.67525 22.68440 22.70695 22.71122 22.73802 22.78299 22.80623 41.53196 41.57750 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 O O 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 -0.232890 -0.233099 0.491898 -0.599556 -0.570415 -0.410427 -0.452371 -0.452195 -0.217799 0.474202 0.175114 -0.504563 0.413038 -0.335432 -0.246198 -0.451158 -0.441709 -0.267802 -0.245255 0.229121 0.229148 0.239099 0.239203 0.223598 0.223757 0.238491 0.190144 0.190180 0.238434 0.202681 0.228094 0.287110 0.227334 0.237501 0.234202 0.223281 0.225242 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 O O C C C C C C C C C C C C C C C C C -0.232890 -0.233099 0.491898 -0.141288 -0.092114 0.036929 -0.023736 -0.023582 -0.015118 0.474202 0.175114 -0.276469 0.413038 -0.048322 -0.018864 -0.213657 -0.207507 -0.044521 -0.020014 0.00000 9.61536489e-01 -3.46126716e-01 1.62546633e-03 2.37217416e+02 1.16578589e+00 2.17970362e+02 4.01182434e-02 -1.38069532e-02 1.06226364e+02 -64.3783 0.0005 0.0008 0.0009 3.2023 8.9799 14.8334 48.2678 48.6351 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -64.3655 48.1100 48.3804 67.7863 128.0363 158.8466 179.6029 204.2734 209.1272 244.8175 266.7204 309.5814 382.4053 383.5141 404.6458 427.7594 452.7904 469.9911 476.5005 502.8921 529.1855 572.6629 579.1568 637.6959 651.8745 704.9977 738.4790 740.0299 742.8261 781.6180 787.2232 791.4262 809.6914 811.4265 843.2487 885.4264 887.5520 904.7751 914.0785 921.4288 937.3183 946.2785 951.7613 957.8066 963.3296 980.4205 984.0327 992.1612 1010.4349 1025.5908 1046.8446 1063.1496 1083.9171 1089.4216 1151.3584 1165.3937 1170.3455 1173.8158 1184.0501 1192.5278 1201.0265 1212.1568 1231.0356 1239.4010 1243.9202 1244.8276 1280.6438 1297.9325 1302.6515 1317.3391 1337.7162 1355.6952 1367.6938 1383.9294 1412.3713 1422.2452 1444.3646 1451.1418 1456.1995 1457.0519 1459.6633 1465.7639 1483.4228 1519.8626 1592.4852 1602.5559 1636.2588 2883.9629 2913.1367 2924.6736 2998.4576 3014.8133 3027.4385 3058.5346 3070.0469 3074.4496 3077.5199 3102.2337 3117.4347 3118.5948 3125.7608 3133.0052 3154.4265 3156.9768 3195.3456 1.9111 4.5877 4.0566 3.8607 4.2837 3.8736 3.8988 4.1953 5.9767 2.6626 5.4533 3.5339 1.9445 2.1381 4.0821 3.1495 3.8685 4.0059 3.9700 6.6703 6.8535 3.3156 8.0426 6.1388 3.4990 4.5502 1.0998 3.8587 1.2677 1.3274 1.8066 5.4090 3.9646 1.6904 2.5777 4.5947 2.0699 5.6061 2.1327 1.4980 3.6927 2.7137 1.6364 2.9095 1.4119 2.7649 1.3715 1.3516 7.0985 2.6892 1.1331 2.5570 3.7611 2.7995 1.4083 1.8807 1.6541 1.1288 1.2660 1.1217 1.0947 1.3301 1.5325 1.3688 1.7170 1.5433 1.6313 1.7532 2.1308 1.2005 1.1821 1.3412 2.4470 1.6950 3.7828 3.6694 2.2503 1.0796 1.1247 1.0859 2.4886 1.0959 1.1103 4.0406 7.2593 5.4091 6.6326 1.0837 1.0683 1.0683 1.0586 1.0580 1.0639 1.1068 1.0948 1.0958 1.1065 1.1065 1.0870 1.0862 1.0908 1.0908 1.0983 1.0987 1.0940 0.0047 0.0063 0.0056 0.0105 0.0414 0.0576 0.0741 0.1031 0.1540 0.0940 0.2286 0.1996 0.1675 0.1853 0.3938 0.3395 0.4673 0.5213 0.5311 0.9939 1.1308 0.6406 1.5894 1.4708 0.8760 1.3325 0.3534 1.2451 0.4121 0.4778 0.6596 1.9961 1.5314 0.6558 1.0799 2.1223 0.9607 2.7039 1.0499 0.7493 1.9115 1.4317 0.8734 1.5726 0.7720 1.5659 0.7825 0.7839 4.2701 1.6666 0.7316 1.7028 2.6035 1.9576 1.1000 1.5049 1.3348 0.9163 1.0457 0.9399 0.9303 1.1515 1.3683 1.2388 1.5653 1.4090 1.5763 1.7401 2.1303 1.2275 1.2463 1.4523 2.6969 1.9127 4.4459 4.3732 2.7659 1.3394 1.4052 1.3583 3.1239 1.3872 1.4395 5.4993 10.8466 8.1846 10.4626 5.3103 5.3413 5.3837 5.6075 5.6656 5.7453 6.1000 6.0794 6.1026 6.1743 6.2743 6.2240 6.2243 6.2793 6.3084 6.4391 6.4517 6.5809 0.0187 0.2576 0.0035 1.6748 2.1267 2.1300 1.6124 3.3764 1.4106 0.5353 2.7721 0.0699 0.5283 0.2145 2.6584 1.8933 1.6122 6.0370 5.6153 0.4062 3.0767 12.2905 1.3358 10.2661 2.8493 2.5310 6.1719 7.8008 0.8991 1.1358 44.8992 0.8498 1.8727 120.3395 53.9807 4.6512 0.9083 17.3201 27.3987 7.1447 9.7342 4.1121 0.6242 13.8035 3.9213 21.7764 2.3754 0.5463 193.5999 9.4050 0.5599 41.1494 0.5232 29.9605 6.4395 22.1537 0.5400 6.3441 2.7517 2.8303 0.0224 1.4841 0.8615 1.7234 14.3853 1.5453 0.4493 13.9291 0.0190 2.3522 1.3137 20.7631 35.0484 18.3719 7.3543 2.3984 1.7124 9.4953 21.7309 1.6080 9.0291 2.5007 2.1048 14.9766 1.9341 0.8011 0.0263 49.7499 21.5592 135.1865 52.3414 47.6792 40.8687 5.5408 25.2119 18.1721 0.0545 66.9333 5.2311 1.1907 15.6952 24.1929 45.9519 28.9356 5.9087 8 8 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 -0.02 -0.03 -0.02 0.02 0.03 -0.02 0.00 0.00 -0.07 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