Gaussian 09 GINC-KIMIK2068 CBGUSER 000145896 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 316.18099999999976 0 1 AuxInfo=1/0/N:23,24,16,15,21,22,20,11,10,19,13,12,9,14,17,18,8,7,6,1,4,5,2,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)(15,16)(21,22)(23,24)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1,22.1/rA:46OOOO1O1O1NNC3C3C3C3C3C3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s9;s10;s11;s1s12s13;s10;s11;s2s4s13;s3s5s12;s6s7;s8s19;s2;s3;s21;s22;s15;s15;s15;s16;s16;s16;s7;s1;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1822.inp" -scrdir="/scratch/" chk=000145896.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145896 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 16 16 16 16 16 16 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 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 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 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 R45 R46 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 15 15 15 16 16 16 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 14 32 17 21 18 22 17 18 19 9 19 31 20 45 46 10 11 12 15 13 16 14 18 14 17 25 26 27 28 29 30 20 33 34 23 35 36 24 37 38 39 40 41 42 43 44 1.3651 0.9704 1.3662 1.4316 1.3662 1.4316 1.2353 1.2353 1.2268 1.3998 1.4029 1.0177 1.4559 1.0193 1.0195 1.3948 1.3948 1.395 1.4979 1.3949 1.4981 1.3948 1.4596 1.3948 1.4596 1.0948 1.0947 1.0948 1.0947 1.0947 1.0948 1.5189 1.0948 1.0946 1.5138 1.0956 1.0956 1.5138 1.0955 1.0956 1.095 1.0949 1.0935 1.0936 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 14 17 18 9 9 19 20 20 45 7 7 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 10 10 10 25 25 26 11 11 11 28 28 29 2 2 4 3 3 5 6 6 7 8 8 8 19 19 33 2 2 2 23 23 35 3 3 3 24 24 37 21 21 21 39 39 40 22 22 22 42 42 43 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 32 21 22 19 31 31 45 46 46 10 11 11 12 15 15 13 16 16 14 18 18 14 17 17 12 13 13 25 26 27 26 27 27 28 29 30 29 30 30 4 13 13 5 12 12 7 20 20 19 33 34 33 34 34 23 35 36 35 36 36 24 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 110.9852 116.669 116.6605 128.0963 114.4288 117.4617 109.2811 109.5934 106.0216 120.0091 120.0071 119.9838 120.0 120.0585 119.9414 120.0203 120.0453 119.9344 120.0073 120.2982 119.6944 119.9916 120.2895 119.7188 119.9918 120.0113 119.9969 109.8895 112.0743 112.5043 108.722 108.4522 104.9981 112.0708 112.4832 109.8949 105.0003 108.7277 108.4646 124.3893 111.3797 124.2311 124.3873 111.3728 124.2398 126.6591 122.6145 110.7257 109.4313 110.2469 109.7924 109.3845 108.9146 109.0485 109.0113 109.3754 109.3874 109.8281 109.8283 109.395 109.0072 109.3826 109.3737 109.8279 109.8272 109.4066 110.5869 110.5985 110.9629 106.8653 108.8552 108.8583 110.9621 110.5936 110.5948 108.8538 108.8579 106.8649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 21 21 17 17 17 22 22 18 18 18 19 19 31 31 9 9 31 31 45 45 45 46 46 46 7 7 11 11 7 7 10 10 9 9 15 15 9 9 9 12 12 12 9 9 16 16 9 9 9 13 13 13 10 10 18 18 10 10 14 14 11 11 17 17 11 11 14 14 6 6 6 7 7 7 2 2 2 35 35 35 36 36 36 3 3 3 37 37 37 38 38 38 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 14 14 17 17 21 21 21 18 18 22 22 22 9 9 9 9 19 19 19 19 20 20 20 20 20 20 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 14 14 14 14 18 18 18 18 14 14 14 14 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 12 13 4 13 23 35 36 5 12 24 37 38 10 11 10 11 6 20 6 20 19 33 34 19 33 34 12 15 12 15 13 16 13 16 14 18 14 18 25 26 27 25 26 27 14 17 14 17 28 29 30 28 29 30 1 13 1 13 3 5 3 5 1 12 1 12 2 4 2 4 8 33 34 8 33 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 0.4281 -179.5444 0.0028 -179.9421 179.998 -59.9043 59.8929 -0.0045 -179.9453 179.9986 -59.902 59.9055 -90.013 89.9963 88.6153 -91.3755 -0.2821 -179.9969 -178.8745 1.4106 -179.8369 -59.4887 60.6732 -64.0583 56.2899 176.4517 -179.9578 -0.0666 0.033 179.9241 -179.9804 0.0133 0.0288 -179.9775 -0.0522 179.9359 -179.9434 0.0446 93.5307 -145.4682 -27.415 -86.5781 34.4231 152.4762 -0.0714 -179.9797 179.9349 0.0265 145.5433 27.5042 -93.4469 -34.4629 -152.5021 86.5469 -179.963 0.0096 0.0489 -179.9786 89.9456 -89.9954 -90.0663 89.9928 -179.9753 0.0522 -0.0664 179.9611 -90.0539 90.001 90.0375 -89.9076 -0.0036 -120.877 120.0256 179.7249 58.8514 -60.246 59.084 -59.0966 179.9878 -60.734 -178.9146 60.1699 178.9167 60.7361 -60.1795 -179.9936 -59.0877 59.0943 60.1822 -178.9119 -60.7299 -60.1808 60.7252 178.9072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 276 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 14934 LenP2D= 45626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.32D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00266 0.00332 0.00565 0.00583 0.00587 0.00706 0.01004 0.01274 0.01318 0.01555 0.01596 0.01667 0.01686 0.01818 0.01919 0.01991 0.02014 0.02074 0.02139 0.02170 0.02212 0.02354 0.02450 0.02715 0.03308 0.04572 0.05380 0.05437 0.05512 0.05547 0.05588 0.05684 0.05729 0.05815 0.05845 0.05984 0.06697 0.06958 0.07139 0.07287 0.07495 0.09057 0.09692 0.10983 0.11333 0.12619 0.13543 0.13549 0.15204 0.15589 0.15865 0.15960 0.15997 0.16000 0.16000 0.16000 0.16002 0.16042 0.16061 0.16096 0.16135 0.16378 0.17012 0.20519 0.21447 0.21917 0.22094 0.22793 0.23580 0.23948 0.24697 0.24898 0.24965 0.25019 0.25083 0.25100 0.25238 0.25491 0.26038 0.26558 0.29235 0.30550 0.30920 0.30979 0.31692 0.32576 0.32799 0.33158 0.33432 0.33982 0.34164 0.34174 0.34178 0.34181 0.34215 0.34234 0.34239 0.34248 0.34262 0.34291 0.34344 0.34394 0.34408 0.34440 0.34473 0.34550 0.35203 0.37056 0.37313 0.38956 0.40757 0.40995 0.42283 0.44049 0.44253 0.44738 0.44787 0.45183 0.46559 0.47346 0.47655 0.50037 0.51181 0.51879 0.52996 0.60109 0.63881 0.84174 0.88629 0.91022 1.07457 RFO step: Lambda=-2.29693503D-07. 1 2 3 0.00220300 0.00000353 0.00000000 0.00000247 0.00000021 0.00000021 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 R45 R46 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 A77 A78 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 2.59257 1.95351 2.62143 2.82867 2.60014 2.83985 2.37557 2.43108 2.38942 2.72203 2.63016 1.93409 2.75937 1.92763 1.93880 2.68140 2.70227 2.71594 2.86112 2.66841 2.86706 2.73425 2.79069 2.68872 2.83693 2.08653 2.07712 2.08231 2.07720 2.09383 2.08677 2.91459 2.11464 2.09990 2.88130 2.08902 2.08787 2.88047 2.08659 2.08685 2.08522 2.08429 2.08905 2.08858 2.08490 2.08448 1.87847 2.02643 2.02812 2.18544 2.04900 2.03955 2.02441 1.96037 1.99985 2.09879 2.04447 2.13979 2.05960 2.07873 2.14389 2.07803 2.08296 2.12214 2.08739 2.18047 2.01528 2.09564 2.10163 2.08552 2.13489 2.04414 2.10363 1.93255 1.95000 1.92215 1.87599 1.87235 1.90859 1.95588 1.94131 1.92826 1.85418 1.90011 1.88102 2.14967 1.94964 2.18315 2.09015 2.05051 2.14179 2.15752 2.12917 1.99645 1.90327 1.98889 1.94814 1.85869 1.90144 1.85969 1.85910 1.89206 1.88549 1.96816 1.96703 1.88893 1.85830 1.88324 1.88712 1.96947 1.97197 1.89002 1.93669 1.93120 1.91717 1.89126 1.89219 1.89428 1.91060 1.94033 1.93697 1.89017 1.89094 1.89355 0.02266 3.12966 0.11906 -3.06180 3.09649 -1.06422 0.97896 -0.00545 3.09624 -3.12949 -1.01076 1.02988 -1.08973 2.06908 2.20219 -0.92218 0.09446 -3.03761 3.08645 -0.04561 -2.68471 -0.61086 1.49677 -0.33787 1.73598 -2.43957 3.11483 -0.07272 -0.04495 3.05068 3.12211 -0.03096 -0.00183 3.12829 0.07592 -3.05448 -3.01787 0.13491 1.69809 -2.49459 -0.36986 -1.49181 0.59871 2.72343 0.01705 -3.09410 -3.11280 0.05924 -2.88531 1.32515 -0.76311 0.24450 -1.82822 2.36671 3.04306 -0.06279 -0.10870 3.06864 0.16561 -3.01715 -2.96520 0.13523 -3.09241 0.01525 0.01902 3.12668 -2.12337 0.97805 1.04848 -2.13328 0.36341 -1.79001 2.49357 -2.78753 1.34222 -0.65737 1.05728 -1.04277 -3.13390 -1.01607 -3.11612 1.07594 3.12195 1.02190 -1.06923 3.13041 -1.06525 1.04401 1.06763 -3.12802 -1.01876 -1.08384 1.00369 3.11295 -0.00005 0.00001 -0.00004 -0.00010 0.00000 -0.00011 0.00002 0.00010 0.00002 0.00001 0.00001 -0.00001 -0.00007 -0.00001 -0.00002 -0.00005 0.00005 0.00004 0.00001 -0.00006 0.00000 0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00004 -0.00005 0.00002 0.00003 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00010 0.00010 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 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0.00231 0.00228 0.00002 0.00029 -0.00091 -0.00096 -0.00100 -0.00084 -0.00099 -0.00011 -0.00026 0.00018 0.00052 -0.00053 -0.00019 -0.00316 -0.00332 -0.00320 -0.00132 -0.00148 -0.00136 -0.00020 -0.00020 -0.00003 -0.00004 0.00017 -0.00020 0.00002 -0.00035 0.00008 -0.00024 0.00008 -0.00024 0.00152 0.00135 0.00130 0.00152 0.00135 0.00129 -0.00005 0.00022 0.00033 0.00061 -0.00035 -0.00018 -0.00016 -0.00073 -0.00057 -0.00054 -0.00022 -0.00011 0.00007 0.00017 0.00038 0.00066 0.00008 0.00035 0.00021 0.00010 -0.00008 -0.00019 -0.00266 -0.00248 -0.00237 -0.00219 0.00058 0.00051 0.00066 0.00024 0.00017 0.00032 0.00043 0.00042 0.00045 0.00027 0.00026 0.00029 0.00035 0.00034 0.00037 -0.00019 -0.00019 -0.00017 -0.00012 -0.00012 -0.00009 -0.00011 -0.00011 -0.00009 -0.00024 0.00010 -0.00012 -0.00031 -0.00004 -0.00030 0.00007 0.00015 0.00000 -0.00001 0.00002 0.00001 -0.00013 -0.00002 -0.00003 -0.00007 0.00007 0.00003 -0.00001 0.00001 0.00003 0.00017 -0.00018 0.00010 -0.00003 0.00003 -0.00001 -0.00002 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-0.00218 -0.00222 -0.00224 0.00024 0.00057 0.00032 0.00065 0.00004 -0.00001 -0.00004 -0.00009 -0.00042 -0.00032 -0.00077 -0.00067 -0.00017 -0.00028 -0.00010 0.00018 0.00007 0.00025 -0.00015 -0.00013 -0.00008 -0.00006 -0.00057 -0.00051 -0.00027 -0.00063 -0.00057 -0.00033 0.00018 0.00025 0.00009 0.00016 -0.00097 -0.00153 -0.00087 -0.00143 0.00010 0.00004 0.00008 0.00002 -0.00159 -0.00207 -0.00157 -0.00205 0.00097 0.00078 0.00084 0.00128 0.00109 0.00115 0.00028 0.00029 0.00030 0.00004 0.00005 0.00006 0.00025 0.00026 0.00027 -0.00004 -0.00005 -0.00004 -0.00013 -0.00014 -0.00013 0.00012 0.00010 0.00012 -0.00026 0.00003 -0.00021 -0.00041 -0.00010 -0.00030 0.00020 0.00020 -0.00003 -0.00003 0.00009 0.00000 -0.00039 -0.00010 -0.00016 -0.00002 0.00010 -0.00008 0.00001 0.00004 0.00011 0.00034 -0.00015 0.00019 -0.00012 0.00001 0.00003 -0.00006 -0.00006 0.00006 -0.00003 -0.00005 0.00021 -0.00001 0.00005 0.00000 0.00006 0.00002 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00005 0.00018 0.00014 -0.00034 0.00013 0.00011 0.00044 0.00055 0.00065 -0.00005 0.00000 0.00005 -0.00004 -0.00007 0.00013 0.00011 -0.00066 0.00054 0.00006 -0.00006 -0.00001 -0.00014 -0.00030 0.00044 -0.00018 0.00020 -0.00002 -0.00010 -0.00001 0.00002 -0.00016 0.00016 0.00010 0.00012 -0.00004 -0.00042 -0.00022 0.00055 0.00002 -0.00010 0.00041 -0.00032 -0.00007 0.00015 -0.00010 -0.00010 0.00008 0.00002 -0.00012 0.00043 -0.00007 -0.00031 0.00019 -0.00012 0.00007 0.00027 -0.00002 0.00005 -0.00023 -0.00011 0.00010 0.00002 0.00014 -0.00013 0.00000 -0.00011 0.00002 -0.00002 -0.00004 -0.00001 0.00004 0.00000 -0.00005 0.00003 0.00002 0.00000 0.00000 0.00001 0.00043 0.00025 -0.00027 -0.00057 0.00434 0.00458 0.00458 0.00027 -0.00001 -0.00162 -0.00171 -0.00175 -0.00074 -0.00097 0.00007 -0.00016 0.00105 0.00107 0.00025 0.00027 -0.00556 -0.00577 -0.00566 -0.00350 -0.00371 -0.00360 0.00004 0.00038 0.00029 0.00062 0.00022 -0.00021 -0.00002 -0.00045 -0.00034 -0.00056 -0.00068 -0.00090 0.00135 0.00107 0.00120 0.00169 0.00141 0.00155 -0.00020 0.00010 0.00025 0.00055 -0.00092 -0.00069 -0.00042 -0.00136 -0.00114 -0.00087 -0.00004 0.00014 0.00016 0.00034 -0.00058 -0.00087 -0.00079 -0.00108 0.00031 0.00014 0.00000 -0.00017 -0.00425 -0.00455 -0.00394 -0.00424 0.00154 0.00129 0.00149 0.00152 0.00127 0.00147 0.00071 0.00072 0.00075 0.00031 0.00032 0.00035 0.00060 0.00060 0.00064 -0.00023 -0.00025 -0.00021 -0.00024 -0.00026 -0.00022 0.00000 -0.00001 0.00003 2.59231 1.95355 2.62122 2.82826 2.60004 2.83954 2.37577 2.43128 2.38940 2.72200 2.63025 1.93408 2.75898 1.92753 1.93864 2.68139 2.70237 2.71586 2.86114 2.66845 2.86718 2.73459 2.79054 2.68892 2.83681 2.08653 2.07715 2.08225 2.07713 2.09389 2.08674 2.91453 2.11485 2.09989 2.88135 2.08902 2.08793 2.88049 2.08663 2.08686 2.08522 2.08430 2.08904 2.08858 2.08490 2.08448 1.87852 2.02661 2.02826 2.18510 2.04913 2.03966 2.02485 1.96092 2.00051 2.09874 2.04447 2.13984 2.05956 2.07866 2.14402 2.07814 2.08230 2.12268 2.08745 2.18041 2.01528 2.09550 2.10133 2.08596 2.13471 2.04434 2.10361 1.93245 1.94999 1.92217 1.87583 1.87251 1.90869 1.95601 1.94127 1.92783 1.85396 1.90066 1.88104 2.14957 1.95004 2.18283 2.09009 2.05067 2.14169 2.15742 2.12925 1.99647 1.90315 1.98931 1.94807 1.85838 1.90163 1.85957 1.85917 1.89233 1.88547 1.96821 1.96680 1.88883 1.85839 1.88326 1.88726 1.96934 1.97197 1.88991 1.93671 1.93119 1.91714 1.89125 1.89223 1.89428 1.91054 1.94036 1.93699 1.89017 1.89094 1.89355 0.02308 3.12991 0.11879 -3.06237 3.10082 -1.05965 0.98355 -0.00518 3.09623 -3.13111 -1.01247 1.02812 -1.09047 2.06811 2.20227 -0.92234 0.09551 -3.03654 3.08670 -0.04535 -2.69027 -0.61663 1.49111 -0.34136 1.73228 -2.44317 3.11488 -0.07235 -0.04466 3.05130 3.12233 -0.03117 -0.00184 3.12784 0.07558 -3.05504 -3.01856 0.13401 1.69943 -2.49352 -0.36866 -1.49012 0.60012 2.72498 0.01685 -3.09400 -3.11255 0.05978 -2.88623 1.32446 -0.76353 0.24314 -1.82936 2.36584 3.04302 -0.06265 -0.10854 3.06897 0.16503 -3.01802 -2.96599 0.13414 -3.09210 0.01538 0.01902 3.12651 -2.12762 0.97350 1.04454 -2.13752 0.36495 -1.78873 2.49507 -2.78601 1.34349 -0.65590 1.05799 -1.04205 -3.13315 -1.01575 -3.11580 1.07629 3.12255 1.02250 -1.06859 3.13018 -1.06549 1.04381 1.06739 -3.12828 -1.01899 -1.08384 1.00368 3.11298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000021 0.009106 0.002203 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.287653e-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 R45 R46 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 15 15 15 16 16 16 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 14 32 17 21 18 22 17 18 19 9 19 31 20 45 46 10 11 12 15 13 16 14 18 14 17 25 26 27 28 29 30 20 33 34 23 35 36 24 37 38 39 40 41 42 43 44 1.3719 1.0338 1.3872 1.4969 1.3759 1.5028 1.2571 1.2865 1.2644 1.4404 1.3918 1.0235 1.4602 1.0201 1.026 1.4189 1.43 1.4372 1.514 1.4121 1.5172 1.4469 1.4768 1.4228 1.5012 1.1041 1.0992 1.1019 1.0992 1.108 1.1043 1.5423 1.119 1.1112 1.5247 1.1055 1.1049 1.5243 1.1042 1.1043 1.1035 1.103 1.1055 1.1052 1.1033 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 A77 A78 14 17 18 9 9 19 20 20 45 7 7 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 10 10 10 25 25 26 11 11 11 28 28 29 2 2 4 3 3 5 6 6 7 8 8 8 19 19 33 2 2 2 23 23 35 3 3 3 24 24 37 21 21 21 39 39 40 22 22 22 42 42 43 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 32 21 22 19 31 31 45 46 46 10 11 11 12 15 15 13 16 16 14 18 18 14 17 17 12 13 13 25 26 27 26 27 27 28 29 30 29 30 30 4 13 13 5 12 12 7 20 20 19 33 34 33 34 34 23 35 36 35 36 36 24 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 107.6282 116.106 116.2026 125.2167 117.3993 116.8574 115.9903 112.3211 114.5832 120.2517 117.1396 122.6009 118.0063 119.1024 122.8357 119.0623 119.3446 121.5897 119.5984 124.9316 115.4672 120.0712 120.4145 119.4915 122.3202 117.1208 120.5291 110.7268 111.727 110.1311 107.4864 107.2775 109.3539 112.0637 111.2288 110.4809 106.2368 108.8685 107.7743 123.1668 111.7059 125.0853 119.757 117.4858 122.7155 123.6168 121.9924 114.3884 109.0494 113.9547 111.6204 106.4951 108.9447 106.5525 106.5188 108.4072 108.0305 112.7675 112.7028 108.2279 106.4725 107.9018 108.124 112.8423 112.9858 108.2904 110.9641 110.6497 109.8459 108.3612 108.4146 108.5343 109.4691 111.1725 110.9804 108.2988 108.3431 108.4924 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 21 21 17 17 17 22 22 18 18 18 19 19 31 31 9 9 31 31 45 45 45 46 46 46 7 7 11 11 7 7 10 10 9 9 15 15 9 9 9 12 12 12 9 9 16 16 9 9 9 13 13 13 10 10 18 18 10 10 14 14 11 11 17 17 11 11 14 14 6 6 6 7 7 7 2 2 2 35 35 35 36 36 36 3 3 3 37 37 37 38 38 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 14 14 17 17 21 21 21 18 18 22 22 22 9 9 9 9 19 19 19 19 20 20 20 20 20 20 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 14 14 14 14 18 18 18 18 14 14 14 14 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 12 13 4 13 23 35 36 5 12 24 37 38 10 11 10 11 6 20 6 20 19 33 34 19 33 34 12 15 12 15 13 16 13 16 14 18 14 18 25 26 27 25 26 27 14 17 14 17 28 29 30 28 29 30 1 13 1 13 3 5 3 5 1 12 1 12 2 4 2 4 8 33 34 8 33 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 1.2981 179.3163 6.8216 -175.4282 177.4156 -60.9756 56.0906 -0.3124 177.4017 -179.3067 -57.9125 59.0076 -62.4369 118.5497 126.1764 -52.837 5.412 -174.0422 176.8406 -2.6135 -153.8227 -34.9999 85.7588 -19.3584 99.4644 -139.7768 178.4668 -4.1668 -2.5753 174.791 178.8838 -1.7738 -0.1046 179.2378 4.3498 -175.0087 -172.9114 7.7301 97.2932 -142.9292 -21.1915 -85.4743 34.3033 156.0411 0.977 -177.279 -178.3501 3.3939 -165.3162 75.9256 -43.7229 14.009 -104.7492 135.6023 174.3547 -3.5975 -6.2278 175.82 9.4888 -172.8699 -169.8934 7.7479 -177.1822 0.8735 1.0898 179.1456 -121.6604 56.038 60.0736 -122.228 20.822 -102.5602 142.8713 -159.7139 76.9038 -37.6647 60.5778 -59.7463 -179.559 -58.2163 -178.5404 61.6469 178.8747 58.5506 -61.2622 179.3592 -61.0341 59.8176 61.1707 -179.2226 -58.3709 -62.0995 57.5072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 316.18099999999976 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5.264026 1.776523 1.795870 0.000000 4.954204 3.350076 7.279489 2.529994 6.898982 5.386844 3.904143 6.913607 3.459719 4.667802 2.182430 4.916796 2.689695 4.100913 5.980775 1.099204 2.518236 6.339194 4.825830 5.598036 4.165820 8.682469 5.340509 9.619116 6.457894 6.762311 6.005216 0.000000 5.506356 4.696728 7.152478 3.336733 7.111666 5.042497 3.012677 6.116606 2.975625 4.298897 2.178743 4.906056 3.195525 4.444743 5.365275 1.108007 3.529659 6.371895 4.143442 4.682938 5.621472 8.621159 6.901681 9.418408 6.020978 6.110322 5.114339 1.765506 0.000000 5.703416 4.656256 6.939392 4.149631 7.138799 3.905232 2.594668 5.155971 2.746400 4.122162 2.166490 4.850171 3.358831 4.541604 5.133031 1.104271 3.882659 6.297077 3.235594 3.864943 5.714703 8.412299 6.710698 9.097514 5.477011 6.080559 4.959307 1.792416 1.787207 0.000000 6.132441 6.230031 6.097785 5.407696 6.872278 3.222808 1.023475 3.921424 2.116417 3.246575 2.760563 4.472048 4.108972 4.799714 3.638406 2.742175 5.173845 5.794921 2.066823 2.539634 7.479182 7.585254 8.567193 8.014364 4.227576 4.493853 3.015207 3.835268 2.547402 2.577691 0.000000 1.033754 3.821939 3.574358 4.755179 1.557770 6.720401 6.062412 9.256357 4.635896 3.895593 4.406075 2.470151 3.242709 1.951882 4.968030 5.775124 3.815585 2.242786 6.912737 8.392750 4.894878 4.221154 5.306926 5.684623 5.374191 4.860877 5.872541 5.890039 6.325432 6.474363 6.640993 0.000000 8.222271 7.830804 7.762411 7.384873 8.862143 3.033549 2.840751 2.170534 4.160582 5.186829 4.742347 6.480498 6.124551 6.875803 5.248306 4.274579 7.063652 7.705910 2.147341 1.119020 9.018851 9.186428 9.892104 9.331188 5.301553 6.268796 4.568560 5.150747 4.353185 3.379815 2.747611 8.726349 0.000000 8.204171 8.354154 7.246385 7.679434 8.543433 3.266836 2.596487 2.136043 4.024177 4.804930 4.931563 6.213971 6.291854 6.837665 4.513968 4.788186 7.406666 7.331127 2.174034 1.111217 9.625678 8.635751 10.610686 8.672385 4.759807 5.369504 3.575717 5.827772 4.611127 4.216711 2.316706 8.588590 1.787602 0.000000 4.834675 2.123128 8.619183 2.689531 7.267813 8.354403 7.263773 10.378401 6.301974 6.956669 4.925075 6.389413 4.128237 5.013941 8.465184 4.746093 2.723544 7.362601 8.156525 9.179740 1.105461 9.676398 2.202584 10.951363 8.867583 9.003235 8.873730 3.772952 5.315737 5.419626 7.400099 5.806338 8.777466 9.499310 0.000000 3.924528 2.117805 8.054943 2.701838 6.353799 8.842245 7.655728 11.046260 6.478679 6.833282 5.206731 5.975642 4.051825 4.530424 8.329620 5.454313 2.682187 6.707723 8.678491 9.845495 1.104852 8.951550 2.201319 10.344945 8.821073 8.660203 8.858406 4.689049 5.926596 6.312469 7.834036 4.804698 9.622144 10.068636 1.790762 0.000000 4.942615 7.331717 2.120769 8.469402 2.613588 6.786153 7.258167 9.197376 6.228964 4.896840 6.852197 4.074238 6.311411 4.975073 4.825281 8.337704 7.395526 2.692791 7.481591 8.927311 8.561521 1.104174 8.620639 2.202123 4.586293 4.359342 5.897258 8.796675 8.952937 8.626893 8.111888 4.066474 9.610192 9.243357 9.436310 8.702719 0.000000 5.070276 7.774847 2.123757 8.469501 2.627236 7.228061 7.264523 9.417955 6.265577 4.872751 6.957445 4.109357 6.449157 5.089480 4.646418 8.469221 7.568039 2.704178 7.682124 9.049444 8.997283 1.104314 9.299727 2.203994 4.742591 3.844115 5.608060 9.011906 8.883813 8.885169 7.974436 4.157346 9.812602 9.150803 9.854355 8.957124 1.789988 0.000000 4.972668 2.677307 8.339920 4.658079 6.972155 8.413801 7.997494 10.744502 6.939324 7.292225 5.823928 6.543244 4.919152 5.340431 8.712095 6.005823 4.004091 7.198868 8.596666 9.788973 2.178595 9.176640 1.103451 10.418731 8.831266 9.249138 9.332968 5.220325 6.880385 6.411744 8.429005 5.697739 9.468986 10.335173 2.550341 3.115138 8.671348 9.509563 0.000000 4.085848 2.665420 7.747877 4.658239 6.006820 8.889790 8.346050 11.382177 7.091140 7.165733 6.055103 6.131380 4.846440 4.880807 8.571630 6.571450 3.968112 6.520002 9.084520 10.407005 2.174259 8.402263 1.102959 9.772587 8.776003 8.906994 9.309372 5.908659 7.354239 7.174022 8.803395 4.666159 10.248274 10.851733 3.112912 2.546065 7.860917 8.570018 1.789101 0.000000 5.520994 3.396116 9.350336 4.888071 7.665616 9.895172 9.192431 12.200007 8.066236 8.395793 6.845117 7.514529 5.783528 6.170359 9.864973 6.991170 4.578081 8.095962 9.961471 11.142288 2.165942 10.105166 1.105478 11.462457 10.118509 10.288688 10.485000 6.113603 7.692149 7.580576 9.512558 6.242204 10.818529 11.574294 2.555838 2.552110 9.609930 10.266266 1.791747 1.792696 0.000000 7.213992 9.658992 3.397420 10.539897 4.811880 7.589649 8.299098 9.512911 7.593941 6.198916 8.542939 5.830901 8.287660 7.025533 5.489558 9.996930 9.538785 4.569357 8.302686 9.536710 10.962413 2.160545 11.114155 1.105228 5.124675 4.787653 6.349218 10.642271 10.484234 10.170774 9.116528 6.357231 10.415775 9.751261 11.780940 11.088833 2.546971 2.555073 11.130848 10.389376 12.122876 0.000000 6.797543 9.193863 2.686340 9.737289 4.619598 6.455644 6.959892 8.161836 6.411622 5.044504 7.511095 4.987290 7.470286 6.338108 4.081477 8.913391 8.836772 3.993179 7.000246 8.139152 10.579672 2.180697 10.960551 1.103280 3.862153 3.270584 4.803329 9.677089 9.274551 9.072264 7.698271 6.079564 9.079448 8.229584 11.292955 10.698339 3.117139 2.551384 10.985459 10.365978 12.007429 1.790100 0.000000 6.693060 8.810622 2.673160 9.724497 4.605059 5.940958 6.937510 7.891601 6.360561 5.052930 7.399021 4.945503 7.338397 6.234533 4.268920 8.773430 8.676893 3.975258 6.763705 7.987653 10.200652 2.178117 10.380730 1.103059 3.652622 3.849811 5.123235 9.462308 9.325728 8.803923 7.825042 6.009533 8.844609 8.317167 10.918207 10.475868 2.551367 3.116449 10.258136 9.779170 11.441840 1.790420 1.790522 0.000000 9.896632 9.865742 8.449687 9.640892 10.020916 3.651521 4.527646 1.020055 5.837739 6.447503 6.758382 7.818497 8.071547 8.542281 5.961112 6.580066 9.186854 8.771677 3.343093 2.116156 11.146565 9.697985 11.887253 9.455273 5.701491 6.877043 5.212904 7.487777 6.697444 5.700515 4.647709 10.214670 2.434583 2.671062 11.000297 11.777559 10.182154 10.430730 11.391937 12.135540 12.865579 10.461867 9.124017 8.824366 0.000000 8.689601 8.907439 6.944504 8.986593 8.594480 2.227592 3.809686 1.025966 4.875427 5.230028 5.937741 6.530930 7.112324 7.375125 4.673334 6.098600 8.345992 7.349269 2.439893 2.079118 10.273012 8.139355 10.897831 7.885830 4.212558 5.610122 4.136979 7.016157 6.424843 5.297571 4.295080 8.906909 2.752281 2.927376 10.275253 10.912790 8.567008 8.940370 10.402738 11.024361 11.927694 8.882593 7.652583 7.198374 1.721590 0.000000 0.2266236 0.1668608 0.1040296 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= 270 270 270 270 270 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 14736 LenP2D= 44916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.58D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 269 269 269 269 269 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1181.66594414742 -1181.49121462256 0.174729524862 -1182.01397755541 -0.522762932851 -1181.92772635972 0.086251195694 -1182.19383456207 -0.266108202349 -1182.25911416280 -0.065279600736 -1182.26152942363 -0.002415260823 -1182.26243217068 -0.000902747054 -1182.26253577684 -0.000103606161 -1182.26254175780 -0.000005980958 -1182.26251571097 0.000026046831 -1182.26251747426 -0.000001763290 -1182.26251628110 0.000001193153 -1182.26251944938 -0.000003168275 -1182.26251950726 -0.000000057882 -1182.26251951015 -0.000000002886 -1182.26251951035 -0.000000000200 -1182.26251951038 -0.000000000037 -1182.26251951044 -0.000000000051 -1182.26251951 19 1.178556821618e+03 -7.064729111262e+03 2.554099830767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264018 IEndB= 264018 NGot= 402653184 MDV= 402486747 LenX= 402486747 LenY= 402405650 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. -5.64864630e-01 1.94358385e-01 -6.76950754e-02 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 8 8 8 8 8 8 7 7 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 1 1 0.018872533 -0.022812448 0.001192141 -0.010981536 0.016400375 0.014063412 -0.009051277 -0.017055591 0.014186045 0.009617634 -0.018335915 -0.020442742 0.014054678 0.019943520 -0.023029182 0.020206386 -0.002890472 0.037559191 -0.022282963 0.001218251 -0.001664342 -0.012921548 -0.000348311 0.002742816 0.013348514 0.000454819 0.007239441 -0.006647007 0.016166390 -0.002481076 -0.005120754 -0.014723191 -0.002271237 -0.012369787 -0.010650476 0.002021137 0.000192927 0.009853327 0.002577455 -0.009548221 0.005199554 0.000944899 -0.002204519 0.006969118 -0.004154887 -0.002182496 -0.007033506 -0.004518990 0.002872164 0.003257780 0.000024768 -0.006187016 -0.005034080 0.001854217 -0.002595507 0.001578186 -0.041428117 -0.005645369 0.000477259 0.005182314 0.015254662 -0.024930111 0.006235858 0.014948433 0.027488024 0.007643776 -0.004187698 0.006723914 0.005521489 -0.004095334 -0.006789083 0.005528630 -0.003052599 0.003871314 0.005718264 0.006042630 0.004899190 -0.000326474 -0.005845545 -0.002921257 0.001663853 0.006165764 -0.004688999 -0.000005279 -0.005978714 0.003420117 0.001436268 -0.002610258 -0.003886575 0.005813290 -0.008446994 -0.000345680 -0.002999087 0.010855118 0.013888042 -0.000490960 0.004421036 -0.008406168 -0.015701962 -0.001780657 0.005193210 -0.004815473 -0.001314623 -0.004564092 -0.006984653 0.004391507 -0.000710247 -0.006761397 0.004836719 0.001138111 -0.006919446 -0.001120275 0.004039081 -0.006947732 -0.005432962 -0.002178563 0.002927727 0.004467107 0.003584523 0.002913451 0.003332477 -0.005761992 -0.000100434 0.003247752 0.005526216 -0.000178174 -0.005160172 0.002194549 0.002693188 0.004396890 -0.003437094 0.003152868 -0.011436130 0.006984374 -0.001156141 0.006675032 -0.002965392 0.012541288 0.041428117 0.010056856 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1182.31956112889 -1182.31959656711 -0.000035438211 -1182.31959647398 0.000000093122 -1182.31959675803 -0.000000284046 -1182.31959685764 -0.000000099611 -1182.31959687820 -0.000000020559 -1182.31959687906 -0.000000000863 -1182.31959687910 -0.000000000040 -1182.31959687915 -0.000000000046 -1182.31959688 9 1.176824285782e+03 -7.010039181408e+03 2.528083558608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264018 IEndB= 264018 NGot= 402653184 MDV= 402486747 LenX= 402486747 LenY= 402405650 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -18.820201 -18.798013 -18.778583 -18.777053 -18.755664 -18.746196 -14.044724 -13.968681 -10.046837 -10.026673 -10.011813 -9.988785 -9.967440 -9.952873 -9.950517 -9.943404 -9.942765 -9.941344 -9.937087 -9.926781 -9.903897 -9.903121 -9.889580 -9.884574 -1.026275 -1.002251 -0.974467 -0.960051 -0.936134 -0.922912 -0.868091 -0.801064 -0.792642 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0.262225 0.265245 0.274313 0.276703 0.277542 0.279341 0.285408 0.286135 0.290062 0.293428 0.298806 0.306277 0.310778 0.319302 0.321889 0.334115 0.340371 0.346660 0.356282 0.357816 0.367415 0.372656 0.375820 0.376384 0.385290 0.394961 0.404734 0.412602 0.416630 0.421957 0.426197 0.436370 0.440869 0.445434 0.458316 0.459623 0.470501 0.477794 0.483165 0.497222 0.504344 0.506726 0.513564 0.522415 0.539741 0.543930 0.554343 0.562175 0.583303 0.588956 0.600245 0.621618 0.638595 0.661199 0.665098 0.685062 0.696025 0.700841 0.719068 0.723494 0.749428 0.759259 0.769779 0.790303 0.795406 0.807335 0.826651 0.828861 0.841035 0.851239 0.862133 0.865265 0.875751 0.887306 0.895164 0.901034 0.910075 0.933903 0.940077 0.947481 0.952305 0.964264 0.965364 0.968977 1.006958 1.023514 1.040158 1.042096 1.048664 1.060685 1.061343 1.066975 1.070197 1.079935 1.086505 1.091744 1.093833 1.106511 1.121807 1.128804 1.143765 1.152287 1.163366 1.175457 1.183046 1.202347 1.209137 1.239926 1.245397 1.269483 1.274940 1.284139 1.302642 1.334308 1.394809 1.407793 1.505357 1.664417 1.700665 1.712321 1.752882 1.764362 1.784991 22.280908 22.428171 22.487583 22.493686 22.507505 22.546920 22.587332 22.592782 22.611229 22.618862 22.625016 22.637690 22.655423 22.698211 22.733300 22.833488 31.464773 31.511147 41.505724 41.513624 41.542030 41.549908 41.560865 41.570459 29.115154 29.115343 29.115357 29.116951 29.116902 29.117267 22.044965 22.049927 15.955740 15.955314 15.957662 15.954916 15.959605 15.954729 15.959743 15.954457 15.954985 15.958195 15.953030 15.951457 15.955148 15.956454 15.956554 15.954674 2.450971 2.476413 2.533053 2.452431 2.836565 2.813131 2.054421 1.804576 1.677864 1.583522 1.606628 1.615464 1.608111 1.526109 1.562914 1.564498 1.685708 1.643097 1.708825 1.579919 1.595822 1.694594 1.623107 1.651404 1.667359 1.328943 1.561447 1.176101 1.599039 1.604248 1.224048 2.081782 1.294530 1.292396 2.056734 1.623876 1.362421 1.194243 1.516102 1.538813 1.289526 1.260636 1.297948 1.390444 1.364905 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1.885767 2.368643 2.046837 1.949500 2.099149 2.253153 2.972128 2.715028 2.133248 2.956629 2.418233 2.376388 2.433032 2.436997 2.470731 2.430870 2.320721 2.384459 2.331709 2.400296 2.575173 2.542215 2.477654 2.621471 2.716726 2.707704 2.912057 2.934789 2.790846 2.720310 2.745166 2.716137 2.828726 2.751475 2.916577 2.939905 2.829690 2.994593 2.899648 2.958840 2.904314 2.785472 2.651145 2.766506 2.657840 2.713565 2.506105 2.724156 2.628480 2.657625 2.661856 2.745207 2.775597 2.649375 2.805230 2.777551 3.049922 2.939544 2.794948 2.920827 3.085575 2.931897 2.869699 2.991954 3.027626 2.917349 2.866084 2.930906 3.144051 2.943721 2.934762 3.057778 3.020801 3.890903 5.144791 5.074827 5.119039 5.332612 5.409432 5.147899 57.411549 57.407185 57.405525 57.404778 57.408811 57.401793 57.388691 57.405121 57.384197 57.401135 57.388565 57.396123 57.394596 57.393501 57.397288 57.389984 80.073888 80.072927 105.848426 105.850016 105.846340 105.839724 105.843958 105.840247 1.176824285782D+03 PT21603.200S 2017-07-21T12:01:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O N N 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 H H -0.377892 -0.218985 -0.200807 -0.213031 -0.187445 -0.188399 -0.488422 -0.504934 0.028087 0.245661 0.268470 0.142024 0.168481 -0.085633 -0.832258 -0.838220 0.070893 -0.066284 0.192059 -0.547792 -0.215932 -0.221857 -0.681975 -0.676709 0.272700 0.244895 0.228301 0.250932 0.225815 0.269226 0.307452 0.384790 0.213301 0.240463 0.219141 0.229593 0.222426 0.230021 0.228463 0.232832 0.212955 0.217174 0.234932 0.231312 0.261879 0.272295 0.00000 -18.74620 -14.04472 -13.96868 -10.04684 -10.02667 -10.01181 -9.98878 -9.96744 -9.95287 -9.95052 -9.94340 -9.94276 -9.94134 -9.93709 -9.92678 -9.90390 -9.90312 -9.88958 -9.88457 -1.02628 -1.00225 -0.97447 -0.96005 -0.93613 -0.92291 -0.86809 -0.80106 -0.79264 -0.74331 -0.71558 -0.70669 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5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13229 0.85942 0.94731 0.89861 1.00100 1.21605 1.24370 0.22512 0.36975 0.48797 1.13244 0.85922 0.95575 0.90015 1.14736 1.10656 1.15332 0.33485 0.30539 0.34091 1.13240 0.85924 0.95174 0.90351 1.18828 1.01244 1.21726 0.38406 0.18848 0.42746 1.13254 0.85914 0.97478 0.87045 1.11052 1.17501 1.08734 0.40571 0.34568 0.28376 1.13246 0.85927 0.95981 0.88977 1.03762 1.25722 1.10127 0.22159 0.46031 0.43503 1.13251 0.85919 0.97233 0.86662 1.29318 1.03622 1.05008 0.42289 0.36559 0.24933 1.15914 0.83112 0.81745 0.75829 0.95992 1.15358 1.00615 0.13966 0.45101 0.20684 1.15922 0.83133 0.82564 0.75106 0.94088 1.13455 1.02576 0.15876 0.45413 0.31055 1.17428 0.81391 0.74600 0.39693 0.79345 0.93106 0.87210 -0.02976 -0.07868 0.21813 1.17445 0.81372 0.75933 0.43684 0.89952 0.91911 0.73554 -0.09143 -0.09124 0.17910 1.17443 0.81375 0.75780 0.43209 0.91662 0.90356 0.74361 -0.06894 -0.08679 0.20542 1.17420 0.81391 0.73447 0.50630 0.90412 0.87066 0.87277 -0.13749 -0.01352 0.26477 1.17422 0.81382 0.74418 0.47183 0.91426 0.88027 0.85141 -0.12035 -0.05036 0.23980 1.17445 0.81371 0.77055 0.38808 0.79836 0.94665 0.77611 0.02888 0.18293 0.19127 1.17416 0.81423 0.72309 0.73396 0.92844 0.87414 0.94092 0.19612 0.16438 0.24101 1.17416 0.81427 0.72076 0.73656 0.91859 0.89955 0.92285 0.23774 0.19350 0.21107 1.17458 0.81374 0.79648 0.30735 0.77068 0.87945 0.80075 0.15187 0.11721 0.07059 1.17458 0.81372 0.79645 0.26891 0.86477 0.83278 0.75460 0.07437 0.05606 0.15198 1.17458 0.81409 0.79277 0.25811 0.90344 0.74244 0.82175 0.07973 0.14484 0.07919 1.17429 0.81426 0.72870 0.65142 0.84586 0.89489 0.90554 0.12263 0.16016 0.16439 1.17444 0.81423 0.75147 0.59822 0.87757 0.75278 0.94426 0.11985 0.08126 0.09751 1.17446 0.81417 0.75238 0.60360 0.83760 0.78076 0.95050 0.08679 0.04224 0.17705 1.17422 0.81436 0.72632 0.68296 0.91518 0.92960 0.87637 0.20095 0.21431 0.13969 1.17421 0.81436 0.72570 0.68719 0.90905 0.88211 0.93173 0.17936 0.14717 0.21919 0.50215 0.22304 0.50932 0.25547 0.51085 0.26188 0.51030 0.22666 0.50618 0.25176 0.50759 0.25474 0.49501 0.19439 0.44050 0.16679 0.50846 0.27878 0.51323 0.26795 0.51335 0.26508 0.51267 0.25469 0.51234 0.25134 0.51259 0.25358 0.50883 0.26305 0.50810 0.25318 0.50749 0.28532 0.50677 0.27698 0.50861 0.26270 0.50805 0.25625 0.50303 0.22360 0.48789 0.19243 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 43 44 45 46 O O O O O O N N 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 H H -0.381215 -0.235943 -0.264856 -0.244934 -0.354337 -0.247933 -0.483150 -0.591864 0.162579 0.265073 0.208455 0.009819 0.080918 -0.071011 -0.790460 -0.829041 0.117308 0.211788 0.189072 -0.462138 -0.211584 -0.219548 -0.673950 -0.670082 0.274808 0.235217 0.227275 0.263042 0.242055 0.237669 0.310600 0.392714 0.212767 0.218819 0.221567 0.232635 0.236318 0.233826 0.228115 0.238723 0.207185 0.216252 0.228689 0.235703 0.273376 0.319677 0.00000 -6.26484386e-01 3.15788831e-01 3.36695017e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5924 0.8027 0.0856 1.7853 -129.7277 -121.2803 -145.5987 13.3355 11.4398 -3.5585 2.4745 10.9219 -13.3965 13.3355 11.4398 -3.5585 -69.6338 71.7727 -52.3139 92.0103 -62.1862 -12.2159 -4.8386 40.1775 41.5300 -7.2713 -5537.6111 -5653.6246 -815.3105 669.8380 -236.4374 555.1589 -409.6788 -82.5193 -391.3901 -1974.3378 -1101.2316 -1221.8562 -96.6215 79.4359 213.5985 0 -1182.3195969 8.864E-9 3.999E-5 1.8397582,8.1201982,-9.9599564,9.9146218,8.5052115,-2.6456795 C01 [X(C16H22N2O6)] -0.6264844 0.3157888 0.0336695 @ -0.000045874 -0.000011673 0.000010689 0.000063463 -0.000060181 -0.000073861 0.000107569 0.000073839 0.000037732 -0.000012310 -0.000004479 -0.000018296 0.000097708 -0.000011697 0.000024658 0.000014568 0.000014448 0.000008233 -0.000008512 0.000006531 -0.000068606 0.000049710 -0.000063826 0.000003315 -0.000005728 0.000077915 0.000040487 -0.000041741 -0.000026620 -0.000014683 0.000143372 -0.000097177 -0.000003952 0.000045631 0.000002755 0.000020516 -0.000098044 0.000006604 -0.000012936 0.000065285 0.000028382 0.000006491 -0.000041883 0.000007716 -0.000025728 -0.000018159 -0.000023122 0.000097847 0.000033532 -0.000013917 0.000068041 -0.000135987 -0.000000261 -0.000045670 -0.000027762 -0.000047056 0.000013484 -0.000018752 0.000101834 0.000031303 -0.000088757 0.000096562 0.000035563 -0.000112817 -0.000086209 -0.000044923 0.000005653 -0.000006954 0.000009839 -0.000001893 0.000007148 0.000007046 0.000008025 -0.000002199 0.000013673 -0.000003252 -0.000004238 0.000010759 0.000006669 -0.000001903 0.000010767 0.000000005 0.000014279 -0.000026696 -0.000018752 0.000011288 -0.000041605 -0.000002668 0.000025183 -0.000026963 0.000004788 0.000008459 -0.000000823 -0.000000066 0.000011150 -0.000006913 0.000013987 -0.000033732 0.000009691 -0.000019638 -0.000024632 -0.000002584 0.000010873 -0.000007867 -0.000014971 0.000019020 -0.000002402 -0.000001273 0.000011155 0.000008347 0.000007524 0.000013633 0.000006490 0.000007236 0.000002287 -0.000000258 -0.000001636 0.000001959 0.000001678 -0.000001096 0.000002023 0.000003176 -0.000003452 -0.000001781 -0.000000650 -0.000000756 -0.000002449 0.000002411 0.000000238 -0.000000657 0.000000772 0.000001929 -0.000001279 0.000026184 -0.000026530 -0.000012151 -0.000012096 -0.000013111 316.18099999999976 AuxInfo=1/0/N:23,24,16,15,21,22,20,11,10,19,13,12,9,14,17,18,8,7,6,1,4,5,2,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)(15,16)(21,22)(23,24)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1,22.1/rA:46OOOO1O1O1NNC3C3C3C3C3C3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s9;s10;s11;s1s12s13;s10;s11;s2s4s13;s3s5s12;s6s7;s8s19;s2;s3;s21;s22;s15;s15;s15;s16;s16;s16;s7;s1;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000145896 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H22N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.18099999999976 0 1 AuxInfo=1/0/N:23,24,16,15,21,22,20,11,10,19,13,12,9,14,17,18,8,7,6,1,4,5,2,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)(15,16)(21,22)(23,24)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1,22.1/rA:46OOOO1O1O1NNC3C3C3C3C3C3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s9;s10;s11;s1s12s13;s10;s11;s2s4s13;s3s5s12;s6s7;s8s19;s2;s3;s21;s22;s15;s15;s15;s16;s16;s16;s7;s1;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3589.inp" -scrdir="/scratch/" chk=000145896-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 000145896 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 16 16 16 16 16 16 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 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 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 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| 0.000232 0.000055 0.102841 0.025450 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.833211e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2122.8117277462 284 664 284 90 90 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 46 46 46 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 0 0 0 0 316.18099999999976 AuxInfo=1/0/N:23,24,16,15,21,22,20,11,10,19,13,12,9,14,17,18,8,7,6,1,4,5,2,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)(15,16)(21,22)(23,24)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1,22.1/rA:46OOOO1O1O1NNC3C3C3C3C3C3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s9;s10;s11;s1s12s13;s10;s11;s2s4s13;s3s5s12;s6s7;s8s19;s2;s3;s21;s22;s15;s15;s15;s16;s16;s16;s7;s1;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.858697 0.000000 4.193933 6.512911 0.000000 3.744760 2.326514 7.204629 0.000000 2.493609 5.209338 2.303321 6.099746 0.000000 6.486837 6.814247 5.129614 7.085497 6.512477 0.000000 5.628031 5.884939 5.294390 5.445203 6.186933 2.341919 0.000000 8.976310 9.118363 7.437854 8.938338 9.023204 2.741871 3.677091 0.000000 4.189571 4.699592 4.344754 4.480336 4.874361 2.927021 1.440435 4.941839 0.000000 3.760735 5.082291 2.941751 5.189992 3.749802 3.209425 2.479447 5.464474 1.418938 0.000000 3.682307 3.498545 5.175879 3.126866 5.090915 3.998000 2.449264 5.961756 1.429982 2.498935 0.000000 2.469480 4.358016 2.439189 4.808039 2.426820 4.406337 3.776844 6.841221 2.448298 1.437213 2.865519 0.000000 2.384596 2.391331 4.915966 2.450212 4.230526 5.020048 3.744275 7.239158 2.449587 2.880669 1.412060 2.491872 0.000000 1.371931 2.995334 3.716243 3.535823 2.807786 5.194585 4.259387 7.623844 2.819767 2.492651 2.455958 1.446901 1.422813 0.000000 5.052014 6.582776 2.763464 6.649893 4.383598 3.049791 2.883597 4.942685 2.528928 1.514041 3.864665 2.591851 4.390481 3.900679 0.000000 4.941649 3.945637 6.657335 3.123617 6.579579 4.502147 2.831144 5.956395 2.544232 3.869275 1.517184 4.381609 2.557387 3.859086 5.066585 0.000000 2.788703 1.387201 6.227929 1.257099 5.134587 6.312102 4.976794 8.429128 3.832648 4.381057 2.528633 3.861274 1.501240 2.526101 5.889132 2.967806 0.000000 2.824005 5.263926 1.375933 5.973129 1.286473 5.310470 5.058455 7.767535 3.841150 2.583996 4.336106 1.476771 3.795406 2.472236 3.108883 5.851832 4.994289 0.000000 6.565581 6.766732 5.624311 6.621124 6.856408 1.264429 1.391820 2.445621 2.514809 3.202306 3.560687 4.546086 4.802491 5.204924 3.164356 3.826726 6.043009 5.653458 0.000000 8.003857 8.007953 7.039918 7.614739 8.350780 2.458453 2.467538 1.460195 3.849953 4.642217 4.740412 6.023093 6.089397 6.634782 4.430936 4.610502 7.209207 7.135199 1.542332 0.000000 3.978708 1.496866 7.898378 2.752780 6.381038 8.231627 7.235070 10.449599 6.113067 6.552603 4.824522 5.791453 3.775662 4.384121 8.058822 4.989098 2.447928 6.608004 8.138584 9.298394 0.000000 5.059510 7.559635 1.502781 8.413320 2.687983 6.448953 6.783090 8.697443 5.844427 4.443341 6.619288 3.803653 6.218154 4.907504 4.143952 8.114867 7.418774 2.444901 7.039797 8.425132 8.855602 0.000000 4.567221 2.421411 8.296548 4.240242 6.701155 8.836503 8.191708 11.194029 7.039690 7.330729 5.870877 6.457804 4.795276 5.144156 8.788684 6.135257 3.712462 7.061435 8.938037 10.162962 1.524719 9.093145 0.000000 6.460282 8.830633 2.425043 9.627498 4.180390 6.532174 7.194601 8.490118 6.512331 5.124788 7.503459 4.857549 7.330228 6.125426 4.388762 8.941047 8.636905 3.705945 7.211826 8.459602 10.185385 1.524279 10.424714 0.000000 5.520329 6.949026 2.768979 7.308474 4.660159 2.644839 3.339112 4.692425 3.108428 2.166734 4.422914 3.087453 4.941413 4.414157 1.104142 5.578611 6.431736 3.390170 3.181929 4.460216 8.445155 4.016017 9.020570 4.032733 0.000000 5.127565 7.059589 2.295720 7.099800 4.041221 4.117865 3.856158 5.864904 3.378981 2.175451 4.596429 2.784780 4.899579 4.167971 1.099164 5.886913 6.364265 2.854246 4.227525 5.409155 8.505282 3.504723 9.226617 3.724908 1.776692 0.000000 5.846595 7.132791 3.831393 6.911064 5.401553 2.892860 2.436066 4.216007 2.624810 2.157525 4.031658 3.457572 4.834542 4.611604 1.101912 4.987851 6.297440 4.146786 2.662594 3.666640 8.584448 5.162095 9.426096 5.264026 1.776524 1.795869 0.000000 4.954204 3.350076 7.279489 2.529994 6.898982 5.386844 3.904144 6.913607 3.459719 4.667802 2.182429 4.916796 2.689695 4.100914 5.980775 1.099205 2.518236 6.339194 4.825829 5.598036 4.165820 8.682470 5.340509 9.619116 6.457895 6.762311 6.005216 0.000000 5.506356 4.696728 7.152479 3.336733 7.111666 5.042497 3.012678 6.116606 2.975626 4.298897 2.178743 4.906056 3.195524 4.444744 5.365275 1.108007 3.529659 6.371896 4.143442 4.682939 5.621473 8.621159 6.901682 9.418409 6.020978 6.110322 5.114339 1.765507 0.000000 5.703416 4.656256 6.939392 4.149632 7.138799 3.905232 2.594669 5.155971 2.746400 4.122162 2.166490 4.850172 3.358831 4.541605 5.133032 1.104272 3.882659 6.297077 3.235593 3.864943 5.714704 8.412299 6.710699 9.097515 5.477012 6.080559 4.959307 1.792416 1.787207 0.000000 6.132441 6.230031 6.097785 5.407695 6.872278 3.222808 1.023475 3.921424 2.116416 3.246575 2.760562 4.472048 4.108971 4.799714 3.638406 2.742174 5.173843 5.794921 2.066823 2.539634 7.479181 7.585254 8.567193 8.014364 4.227576 4.493852 3.015207 3.835268 2.547401 2.577691 0.000000 1.033755 3.821940 3.574357 4.755179 1.557770 6.720401 6.062412 9.256357 4.635896 3.895592 4.406075 2.470151 3.242709 1.951881 4.968030 5.775123 3.815585 2.242786 6.912737 8.392750 4.894878 4.221154 5.306926 5.684623 5.374191 4.860877 5.872542 5.890039 6.325432 6.474363 6.640993 0.000000 8.222271 7.830805 7.762412 7.384873 8.862143 3.033549 2.840751 2.170535 4.160583 5.186830 4.742346 6.480498 6.124551 6.875804 5.248306 4.274579 7.063652 7.705910 2.147341 1.119021 9.018851 9.186428 9.892104 9.331189 5.301554 6.268796 4.568561 5.150747 4.353185 3.379815 2.747611 8.726349 0.000000 8.204171 8.354154 7.246386 7.679434 8.543433 3.266837 2.596487 2.136044 4.024176 4.804930 4.931563 6.213971 6.291854 6.837666 4.513969 4.788185 7.406665 7.331127 2.174034 1.111218 9.625678 8.635751 10.610687 8.672385 4.759807 5.369503 3.575717 5.827771 4.611127 4.216710 2.316706 8.588590 1.787603 0.000000 4.834675 2.123127 8.619183 2.689531 7.267813 8.354403 7.263774 10.378402 6.301974 6.956669 4.925075 6.389413 4.128238 5.013942 8.465184 4.746093 2.723545 7.362601 8.156525 9.179741 1.105461 9.676399 2.202585 10.951363 8.867584 9.003235 8.873730 3.772953 5.315738 5.419627 7.400098 5.806339 8.777467 9.499310 0.000000 3.924528 2.117804 8.054943 2.701838 6.353799 8.842244 7.655728 11.046260 6.478679 6.833281 5.206731 5.975641 4.051825 4.530424 8.329619 5.454312 2.682188 6.707722 8.678491 9.845495 1.104853 8.951550 2.201319 10.344945 8.821073 8.660202 8.858406 4.689049 5.926596 6.312469 7.834035 4.804698 9.622144 10.068636 1.790762 0.000000 4.942615 7.331717 2.120769 8.469402 2.613588 6.786152 7.258167 9.197375 6.228964 4.896840 6.852197 4.074238 6.311411 4.975072 4.825281 8.337703 7.395525 2.692791 7.481591 8.927311 8.561521 1.104175 8.620638 2.202124 4.586293 4.359342 5.897259 8.796675 8.952937 8.626893 8.111888 4.066473 9.610192 9.243357 9.436310 8.702718 0.000000 5.070276 7.774848 2.123756 8.469501 2.627236 7.228061 7.264524 9.417955 6.265577 4.872751 6.957446 4.109357 6.449158 5.089480 4.646418 8.469220 7.568039 2.704178 7.682124 9.049444 8.997283 1.104314 9.299728 2.203994 4.742591 3.844116 5.608060 9.011906 8.883813 8.885169 7.974436 4.157346 9.812602 9.150804 9.854355 8.957124 1.789988 0.000000 4.972668 2.677307 8.339920 4.658079 6.972155 8.413801 7.997495 10.744502 6.939324 7.292225 5.823928 6.543244 4.919152 5.340431 8.712094 6.005823 4.004091 7.198868 8.596666 9.788973 2.178595 9.176640 1.103451 10.418731 8.831267 9.249137 9.332968 5.220325 6.880385 6.411744 8.429004 5.697739 9.468986 10.335173 2.550341 3.115138 8.671347 9.509562 0.000000 4.085848 2.665419 7.747878 4.658239 6.006821 8.889790 8.346051 11.382177 7.091140 7.165733 6.055103 6.131381 4.846440 4.880807 8.571630 6.571450 3.968113 6.520003 9.084520 10.407005 2.174259 8.402264 1.102958 9.772588 8.776004 8.906993 9.309373 5.908659 7.354239 7.174022 8.803394 4.666159 10.248275 10.851733 3.112911 2.546064 7.860917 8.570019 1.789101 0.000000 5.520994 3.396116 9.350336 4.888071 7.665617 9.895172 9.192431 12.200007 8.066236 8.395793 6.845117 7.514529 5.783529 6.170359 9.864973 6.991170 4.578082 8.095962 9.961472 11.142289 2.165942 10.105167 1.105478 11.462457 10.118510 10.288688 10.485000 6.113603 7.692149 7.580577 9.512558 6.242205 10.818529 11.574295 2.555838 2.552110 9.609930 10.266266 1.791748 1.792696 0.000000 7.213992 9.658993 3.397420 10.539897 4.811880 7.589649 8.299099 9.512911 7.593941 6.198917 8.542940 5.830901 8.287661 7.025533 5.489558 9.996930 9.538785 4.569358 8.302686 9.536710 10.962414 2.160545 11.114155 1.105228 5.124675 4.787654 6.349218 10.642272 10.484235 10.170774 9.116529 6.357231 10.415775 9.751262 11.780940 11.088833 2.546972 2.555073 11.130848 10.389377 12.122876 0.000000 6.797543 9.193864 2.686339 9.737289 4.619597 6.455644 6.959892 8.161836 6.411622 5.044505 7.511096 4.987290 7.470286 6.338108 4.081477 8.913391 8.836771 3.993179 7.000246 8.139152 10.579672 2.180696 10.960551 1.103280 3.862153 3.270585 4.803329 9.677090 9.274552 9.072264 7.698272 6.079564 9.079448 8.229584 11.292956 10.698339 3.117139 2.551384 10.985459 10.365978 12.007429 1.790099 0.000000 6.693060 8.810623 2.673160 9.724497 4.605059 5.940958 6.937510 7.891601 6.360561 5.052931 7.399021 4.945503 7.338397 6.234533 4.268921 8.773430 8.676893 3.975258 6.763706 7.987653 10.200652 2.178116 10.380730 1.103059 3.652622 3.849812 5.123236 9.462308 9.325728 8.803923 7.825042 6.009532 8.844610 8.317168 10.918207 10.475868 2.551367 3.116449 10.258135 9.779170 11.441840 1.790421 1.790522 0.000000 9.896632 9.865743 8.449688 9.640892 10.020916 3.651521 4.527646 1.020055 5.837740 6.447504 6.758381 7.818497 8.071547 8.542281 5.961112 6.580066 9.186853 8.771677 3.343093 2.116156 11.146566 9.697985 11.887253 9.455273 5.701491 6.877043 5.212904 7.487777 6.697444 5.700515 4.647709 10.214670 2.434584 2.671062 11.000297 11.777559 10.182154 10.430730 11.391937 12.135541 12.865580 10.461867 9.124017 8.824366 0.000000 8.689601 8.907439 6.944504 8.986593 8.594479 2.227592 3.809685 1.025965 4.875426 5.230029 5.937740 6.530930 7.112324 7.375125 4.673335 6.098599 8.345991 7.349269 2.439893 2.079117 10.273011 8.139354 10.897831 7.885831 4.212558 5.610121 4.136980 7.016157 6.424842 5.297570 4.295079 8.906909 2.752280 2.927376 10.275253 10.912789 8.567008 8.940370 10.402737 11.024361 11.927694 8.882593 7.652583 7.198374 1.721589 0.000000 C16H22N2O6 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 0 0 0 0 316.18099999999976 AuxInfo=1/0/N:23,24,16,15,21,22,20,11,10,19,13,12,9,14,17,18,8,7,6,1,4,5,2,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)(15,16)(21,22)(23,24)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1,22.1/rA:46OOOO1O1O1NNC3C3C3C3C3C3CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s9;s10;s11;s1s12s13;s10;s11;s2s4s13;s3s5s12;s6s7;s8s19;s2;s3;s21;s22;s15;s15;s15;s16;s16;s16;s7;s1;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2266236 0.1668607 0.1040296 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= 17766 NPrTT= 90670 LenC2= 14736 LenP2D= 44916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.58D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 269 269 269 269 269 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1181.75347152095 -1181.89384640949 -0.140374888541 -1181.98323006727 -0.089383657782 -1180.80145753187 1.181772535402 -1182.20836788890 -1.406910357035 -1182.18785847131 0.020509417586 -1182.26693258254 -0.079074111221 -1182.31674766401 -0.049815081472 -1182.31928013025 -0.002532466237 -1182.31949695634 -0.000216826095 -1182.31953183049 -0.000034874150 -1182.31953802216 -0.000006191671 -1182.31957141146 -0.000033389304 -1182.31957447706 -0.000003065599 -1182.31957129418 0.000003182884 -1182.31957618240 -0.000004888223 -1182.31957636986 -0.000000187457 -1182.31957637632 -0.000000006460 -1182.31957637654 -0.000000000218 -1182.31957637665 -0.000000000107 -1182.31957637666 -0.000000000015 -1182.31957638 21 1.176824254504e+03 -7.010039028031e+03 2.528083469404e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264490 IEndB= 264490 NGot= 402653184 MDV= 402486275 LenX= 402486275 LenY= 402405178 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. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652436 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 4.93D+02 1.23D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 2.52D+02 3.59D+00. 138 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 8.40D-01 6.17D-02. 138 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 4.71D-04 1.31D-03. 88 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 6.30D-08 2.48D-05. 11 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 8.57D-12 1.73D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 3.31D-15 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 654 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.940 -3.323 262.133 -5.936 12.399 140.591 460.917 3.438 460.203 -28.547 46.894 263.780 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7076.100S 2017-07-21T12:31:30.000+02:00 -18.82021 -18.79802 -18.77859 -18.77705 -18.75567 -18.74618 -14.04472 -13.96868 -10.04685 -10.02668 -10.01180 -9.98878 -9.96744 -9.95288 -9.95052 -9.94341 -9.94276 -9.94135 -9.93710 -9.92678 -9.90390 -9.90312 -9.88958 -9.88457 -1.02628 -1.00225 -0.97447 -0.96004 -0.93614 -0.92292 -0.86809 -0.80106 -0.79264 -0.74331 -0.71558 -0.70669 -0.69415 -0.66132 -0.65137 -0.62761 -0.59991 -0.58206 -0.56777 -0.55669 -0.53853 -0.53263 -0.51802 -0.49297 -0.47765 -0.47008 -0.46241 -0.44776 -0.43886 -0.43101 -0.42639 -0.42198 -0.41762 -0.40488 -0.39593 -0.39201 -0.38925 -0.38358 -0.38051 -0.36852 -0.36438 -0.36269 -0.35841 -0.35404 -0.35045 -0.34929 -0.34762 -0.34421 -0.33872 -0.33204 -0.32938 -0.32591 -0.31227 -0.31106 -0.29977 -0.29270 -0.28643 -0.27117 -0.25219 -0.24498 -0.24008 -0.23912 -0.22154 -0.21749 -0.19935 -0.17290 -0.09440 -0.06134 -0.04148 -0.01843 -0.00568 0.03571 0.04100 0.06277 0.07129 0.07635 0.08763 0.09134 0.09445 0.10021 0.10270 0.11163 0.11376 0.11843 0.12297 0.13526 0.14120 0.14555 0.15144 0.15305 0.15517 0.16388 0.16513 0.16770 0.17033 0.17117 0.17774 0.18200 0.18316 0.18617 0.19260 0.19369 0.19494 0.20308 0.20626 0.21279 0.21722 0.22466 0.22611 0.23526 0.24404 0.24943 0.25354 0.26218 0.26525 0.27431 0.27669 0.27755 0.27934 0.28534 0.28611 0.29008 0.29346 0.29878 0.30627 0.31078 0.31931 0.32189 0.33416 0.34030 0.34663 0.35630 0.35780 0.36742 0.37268 0.37582 0.37635 0.38527 0.39496 0.40473 0.41259 0.41664 0.42194 0.42623 0.43636 0.44088 0.44543 0.45827 0.45963 0.47050 0.47783 0.48321 0.49721 0.50435 0.50670 0.51356 0.52245 0.53977 0.54397 0.55436 0.56220 0.58332 0.58897 0.60025 0.62162 0.63860 0.66119 0.66511 0.68508 0.69601 0.70084 0.71907 0.72350 0.74949 0.75926 0.76977 0.79029 0.79543 0.80734 0.82665 0.82885 0.84099 0.85123 0.86213 0.86528 0.87575 0.88730 0.89515 0.90104 0.91009 0.93390 0.94008 0.94747 0.95232 0.96427 0.96534 0.96896 1.00694 1.02354 1.04013 1.04211 1.04867 1.06069 1.06133 1.06697 1.07020 1.07993 1.08649 1.09175 1.09384 1.10653 1.12180 1.12880 1.14372 1.15228 1.16338 1.17547 1.18304 1.20236 1.20914 1.23988 1.24539 1.26948 1.27493 1.28414 1.30263 1.33431 1.39483 1.40779 1.50537 1.66442 1.70068 1.71234 1.75289 1.76435 1.78498 22.28091 22.42818 22.48757 22.49368 22.50750 22.54691 22.58733 22.59278 22.61122 22.61886 22.62502 22.63769 22.65542 22.69821 22.73330 22.83349 31.46477 31.51115 41.50572 41.51362 41.54203 41.54991 41.56087 41.57045 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 43 44 45 46 O O O O O O N N 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 H H -0.381244 -0.235956 -0.264839 -0.244924 -0.354307 -0.248094 -0.483177 -0.591880 0.162537 0.265372 0.208482 0.009391 0.081009 -0.070950 -0.790460 -0.829111 0.117352 0.211780 0.189417 -0.462242 -0.211619 -0.219479 -0.673952 -0.670248 0.274753 0.235182 0.227232 0.263073 0.242070 0.237692 0.310602 0.392713 0.212787 0.218825 0.221585 0.232636 0.236329 0.233813 0.228124 0.238724 0.207198 0.216269 0.228739 0.235742 0.273381 0.319676 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 23 24 O O O O O O N N C C C C C C C C C C C C C C C C 0.011469 -0.235956 -0.264839 -0.244924 -0.354307 -0.248094 -0.172575 0.001177 0.162537 0.265372 0.208482 0.009391 0.081009 -0.070950 -0.053293 -0.086276 0.117352 0.211780 0.189417 -0.030631 0.242603 0.250663 0.000093 0.010501 0.00000 -6.54423431e-01 -2.53419891e-01 2.78141029e-02 2.75939748e+02 -3.32315155e+00 2.62133334e+02 -5.93599753e+00 1.23985306e+01 1.40591093e+02 -5.7944 -4.8955 -0.0008 -0.0005 -0.0002 1.0738 19.1624 26.3685 34.5025 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1463 26.3659 34.4703 44.0723 49.3137 58.8765 60.2956 69.1899 72.5612 90.4670 102.0814 105.9202 107.9822 126.5715 148.6651 164.9802 178.1880 190.3859 219.1051 228.3871 241.1166 248.3597 251.5755 260.7810 277.5942 296.8441 310.3638 318.7096 353.7357 359.5885 378.1024 390.1529 392.9095 425.5410 444.9623 456.8811 521.5701 562.2096 565.4789 571.8571 579.3654 602.9506 619.0869 630.7023 668.5295 693.4685 726.1208 741.9748 771.1209 786.8741 797.5667 798.1472 808.1525 823.5716 876.9262 886.9349 916.1083 918.5059 992.2687 1007.7917 1013.8936 1024.7209 1038.1751 1042.2449 1047.3192 1061.1969 1065.0549 1110.6940 1112.8146 1113.7108 1131.9940 1132.7611 1145.2342 1179.6192 1190.0077 1200.4013 1223.6537 1245.6995 1247.4313 1291.7581 1326.1160 1327.6435 1353.3924 1364.4553 1368.5800 1385.6940 1391.3063 1399.5500 1401.8871 1402.2709 1406.4845 1420.1087 1448.0685 1462.3732 1462.7038 1464.5276 1466.5548 1470.3813 1472.1529 1475.1237 1479.2026 1481.3902 1485.9334 1486.6977 1549.5107 1578.0032 1598.5331 1603.3069 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