Gaussian 09 GINC-KIMIK2080 CBGUSER 000268150 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.17949999999985 0 1 AuxInfo=1/0/N:20,19,11,13,9,10,18,17,7,12,6,5,16,15,8,21,14,3,4,2,1/CRV:1.3,2.3,7.3,8.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:41OO1OO1CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s6;s7s9;s8;s10s12;s1s2;s14;s15;s15;s16;s17;s18s19;s3s4s16;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22535.inp" -scrdir="/scratch/" chk=000268150.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268150 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 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 8 14 14 21 41 21 6 7 8 22 9 10 23 11 24 25 12 26 11 27 28 13 29 30 31 32 13 33 34 35 36 15 16 17 18 21 19 37 20 38 20 39 40 1.4838 1.3646 1.2085 1.3784 0.9959 1.2081 1.5539 1.5372 1.5269 1.1181 1.5391 1.5287 1.1182 1.5484 1.1012 1.1024 1.5352 1.1077 1.5486 1.1001 1.1024 1.5401 1.1055 1.1046 1.1018 1.1018 1.5354 1.1091 1.1127 1.1079 1.1071 1.4971 1.4043 1.401 1.4023 1.4878 1.3985 1.0932 1.398 1.093 1.3978 1.0909 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 8 21 6 6 6 7 7 8 5 5 5 9 9 10 5 5 5 11 11 24 1 1 1 5 5 12 6 6 6 11 11 27 6 6 6 13 13 29 7 7 7 9 9 31 8 8 8 13 13 33 10 10 10 12 12 35 1 1 2 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 3 3 4 1 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 41 7 8 22 8 22 22 9 10 23 10 23 23 11 24 25 24 25 25 5 12 26 12 26 26 11 27 28 27 28 28 13 29 30 29 30 30 9 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 2 15 15 16 17 17 18 21 21 19 37 37 20 38 38 20 39 39 19 40 40 4 16 16 118.2053 112.2632 103.4368 108.2656 109.9512 118.6123 108.3116 108.0448 102.9864 109.7185 109.2869 118.1938 107.976 108.3719 104.5172 111.5057 111.5549 111.9923 111.0339 106.3541 103.1977 107.1235 107.4017 111.1649 114.1416 113.0092 104.6393 111.8217 111.3509 111.7873 110.8425 106.5023 108.6313 110.8983 110.7759 110.3027 110.194 106.0323 107.4627 110.8455 110.6032 110.5984 110.8773 106.4928 112.9276 109.4759 108.995 109.9446 110.3001 104.8816 113.3134 109.424 109.6043 109.4088 108.9765 105.8416 123.2876 109.421 127.2356 122.7615 117.3632 119.875 119.8844 121.4101 118.6919 120.0052 119.7022 120.2911 119.9951 119.6023 120.4009 120.1394 119.7654 120.0952 120.0899 119.808 120.1021 119.5402 109.9421 130.4636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 14 14 14 8 8 41 41 7 7 7 8 8 8 22 22 22 6 6 6 8 8 8 22 22 22 6 6 6 7 7 7 22 22 22 5 5 5 10 10 10 23 23 23 5 5 5 9 9 9 23 23 23 5 5 5 24 24 24 25 25 25 1 1 1 5 5 5 26 26 26 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 8 8 8 33 33 33 34 34 34 1 1 2 2 14 14 17 17 14 14 16 16 15 15 21 21 15 15 18 18 15 15 37 37 16 16 38 38 17 17 39 39 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 14 14 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 20 5 12 26 2 15 4 16 9 10 23 9 10 23 9 10 23 11 24 25 11 24 25 11 24 25 1 12 26 1 12 26 1 12 26 11 27 28 11 27 28 11 27 28 13 29 30 13 29 30 13 29 30 9 31 32 9 31 32 9 31 32 13 33 34 13 33 34 13 33 34 7 31 32 7 31 32 7 31 32 12 35 36 12 35 36 12 35 36 10 35 36 10 35 36 10 35 36 16 17 16 17 18 21 18 21 19 37 19 37 20 38 20 38 3 4 3 4 20 39 20 39 19 40 19 40 18 40 18 40 166.0724 -76.5213 45.1595 -7.0123 175.5281 2.6772 -179.7232 41.7933 168.4998 -72.805 168.4726 -64.8208 53.8743 -73.6984 53.0082 171.7033 -33.2934 -154.4786 86.7675 -153.1213 85.6935 -33.0604 83.3607 -37.8246 -156.5784 172.8906 58.3658 -70.8952 -69.8006 175.6746 46.4136 53.8494 -60.6754 170.0636 -33.574 -154.76 86.2242 -154.6712 84.1428 -34.873 81.9691 -39.2169 -158.2327 61.4971 -59.8812 -177.3359 179.077 57.6987 -59.756 -57.7615 -179.1397 63.4055 12.5689 -108.3905 133.7254 133.4314 12.472 -105.4121 -107.8405 131.2001 13.316 -163.2277 73.9226 -40.2718 -51.1747 -174.0244 71.7812 78.6845 -44.1652 -158.3595 13.2348 134.3495 -107.7495 134.4435 -104.4418 13.4593 -106.9037 14.2111 132.1121 -53.5131 68.8749 -175.4759 68.2297 -169.3823 -53.7331 -175.037 -52.649 63.0002 48.8533 -73.5431 171.166 171.4417 49.0452 -66.2457 -73.3738 164.2298 48.9388 -49.9103 130.2753 132.7571 -47.0573 178.9363 -2.4243 -1.2537 177.3857 -179.4676 0.987 0.7123 -178.833 0.9377 -178.5983 -177.7385 2.7255 138.2432 -44.5019 -43.1016 134.1532 0.1479 -179.8787 179.6905 -0.3361 -0.0781 179.9407 179.4541 -0.5271 -0.4666 179.5145 179.5601 -0.4587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12298 LenP2D= 39131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.69D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00317 0.00434 0.00517 0.00580 0.00710 0.01051 0.01463 0.01594 0.01700 0.01784 0.01975 0.02076 0.02086 0.02094 0.02098 0.02114 0.02118 0.02421 0.02486 0.03014 0.03234 0.03577 0.03602 0.03801 0.04032 0.04123 0.04148 0.04559 0.04789 0.04862 0.04993 0.05226 0.05439 0.05540 0.05568 0.05716 0.05793 0.05900 0.06599 0.06677 0.06957 0.06973 0.07028 0.07238 0.07627 0.07779 0.08069 0.08249 0.08808 0.09467 0.10900 0.11658 0.12920 0.14727 0.15446 0.15813 0.15871 0.15992 0.16004 0.16025 0.17964 0.19240 0.19994 0.21531 0.21984 0.22680 0.23570 0.24105 0.24497 0.24950 0.25130 0.25429 0.26336 0.26487 0.26777 0.27318 0.27883 0.28192 0.28257 0.28876 0.29441 0.29917 0.31423 0.31750 0.31845 0.32395 0.32718 0.32845 0.32850 0.32906 0.33061 0.33201 0.33382 0.33426 0.33485 0.33494 0.33511 0.33584 0.33703 0.34381 0.34458 0.34704 0.34744 0.35278 0.38464 0.41784 0.44220 0.45593 0.45899 0.46828 0.48290 0.48903 0.52177 0.55312 0.88692 1.00344 RFO step: Lambda=-5.96917427D-08. 1 2 0.00129658 0.00000091 0.00000036 0.00000005 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 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 A79 A80 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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.85067 2.61569 2.37414 2.65867 1.88048 2.36502 2.93768 2.92102 2.88312 2.10033 2.92427 2.90818 2.10499 2.96755 2.08456 2.09352 2.91867 2.09508 2.96504 2.08798 2.09382 2.93390 2.09782 2.09282 2.08796 2.08822 2.93314 2.08668 2.09057 2.09698 2.09109 2.84310 2.69500 2.67512 2.68068 2.82186 2.66663 2.06830 2.66506 2.06607 2.67073 2.06939 2.06923 2.04278 1.89241 1.79890 1.91814 1.88058 2.07050 1.90506 1.88245 1.78226 1.94385 1.87617 2.07636 1.88845 1.88665 1.82088 1.96350 1.91341 1.96679 1.92840 1.87127 1.86695 1.90854 1.87146 1.94053 1.94469 1.92903 1.82529 1.96688 1.90902 1.96297 1.92833 1.87166 1.91015 1.90873 1.93850 1.91606 1.92081 1.86918 1.85293 1.94129 1.93242 1.93496 1.93901 1.86456 1.94071 1.91483 1.89012 1.92542 1.92103 1.87008 1.96191 1.90019 1.92718 1.90961 1.90207 1.86006 2.17112 1.94865 2.15923 2.17416 2.02636 2.08185 2.08464 2.12220 2.07100 2.10930 2.06597 2.10789 2.10705 2.07085 2.10513 2.09164 2.09191 2.09961 2.09079 2.09209 2.10018 2.11854 1.95063 2.21275 2.77712 -1.40287 0.68917 -0.12597 3.11077 -0.00636 3.08480 0.78459 3.01897 -1.20058 3.00791 -1.04090 1.02273 -1.22842 1.00596 3.06960 -0.61847 -2.75581 1.44692 -2.74183 1.40402 -0.67644 1.37688 -0.76046 -2.84091 3.08989 1.00722 -1.15313 -1.13136 3.06916 0.90881 1.04420 -1.03847 3.08437 -0.63857 -2.77606 1.42700 -2.78563 1.36007 -0.72006 1.33750 -0.79999 -2.88012 0.99744 -1.10214 3.12175 3.06237 0.96279 -1.09650 -1.05988 3.12372 1.06443 0.22132 -1.88515 2.32767 2.35650 0.25003 -1.82033 -1.83380 2.34292 0.27256 -3.01769 1.13074 -0.90494 -0.96004 -3.09479 1.15271 1.20920 -0.92555 -2.96124 0.26069 2.37124 -1.84141 2.40072 -1.77191 0.29863 -1.79169 0.31886 2.38940 -0.94691 1.17180 -3.07502 1.14819 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2.08797 2.09382 2.93389 2.09780 2.09281 2.08796 2.08822 2.93323 2.08666 2.09055 2.09697 2.09109 2.84313 2.69500 2.67514 2.68076 2.82180 2.66664 2.06830 2.66505 2.06605 2.67073 2.06940 2.06923 2.04265 1.89242 1.79895 1.91817 1.88053 2.07054 1.90499 1.88244 1.78226 1.94382 1.87622 2.07637 1.88844 1.88664 1.82092 1.96351 1.91341 1.96679 1.92836 1.87128 1.86675 1.90859 1.87126 1.94058 1.94477 1.92923 1.82530 1.96697 1.90895 1.96296 1.92829 1.87167 1.91013 1.90870 1.93848 1.91612 1.92080 1.86920 1.85292 1.94133 1.93237 1.93499 1.93899 1.86457 1.94072 1.91493 1.89011 1.92538 1.92094 1.87011 1.96196 1.90015 1.92721 1.90958 1.90207 1.86005 2.17115 1.94862 2.15922 2.17422 2.02636 2.08180 2.08465 2.12221 2.07102 2.10934 2.06607 2.10774 2.10708 2.07083 2.10512 2.09166 2.09188 2.09962 2.09075 2.09214 2.10017 2.11844 1.95080 2.21269 2.77729 -1.40273 0.68946 -0.12578 3.11122 -0.00629 3.08495 0.78450 3.01887 -1.20068 3.00791 -1.04090 1.02273 -1.22843 1.00594 3.06957 -0.61824 -2.75560 1.44711 -2.74170 1.40412 -0.67635 1.37706 -0.76031 -2.84077 3.08982 1.00720 -1.15352 -1.13131 3.06925 0.90854 1.04417 -1.03845 3.08402 -0.63866 -2.77619 1.42683 -2.78568 1.35997 -0.72020 1.33746 -0.80007 -2.88024 0.99744 -1.10218 3.12172 3.06235 0.96273 -1.09655 -1.05992 3.12365 1.06437 0.22103 -1.88548 2.32734 2.35625 0.24973 -1.82063 -1.83408 2.34260 0.27223 -3.01738 1.13103 -0.90474 -0.95992 -3.09470 1.15272 1.20961 -0.92517 -2.96093 0.26092 2.37152 -1.84111 2.40106 -1.77152 0.29904 -1.79137 0.31923 2.38979 -0.94688 1.17180 -3.07504 1.14820 -3.01631 -0.97996 -3.08177 -0.96309 1.07325 0.93297 -1.18031 3.07535 3.06169 0.94841 -1.07911 -1.16148 3.00842 0.98090 -0.75595 2.34213 2.48028 -0.70482 3.04783 -0.20579 -0.04897 2.98059 -3.06503 0.06776 0.03549 -3.11490 0.02505 -3.13544 -3.00781 0.11489 2.71958 -0.47569 -0.53319 2.55472 0.00270 3.13679 -3.12989 0.00421 0.01323 3.13814 -3.10910 0.01581 -0.02720 3.13115 3.12192 -0.00291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000012 0.006333 0.001297 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.209661e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 8 14 14 21 41 21 6 7 8 22 9 10 23 11 24 25 12 26 11 27 28 13 29 30 31 32 13 33 34 35 36 15 16 17 18 21 19 37 20 38 20 39 40 1.5085 1.3842 1.2563 1.4069 0.9951 1.2515 1.5546 1.5457 1.5257 1.1114 1.5475 1.5389 1.1139 1.5704 1.1031 1.1078 1.5445 1.1087 1.569 1.1049 1.108 1.5526 1.1101 1.1075 1.1049 1.105 1.5522 1.1042 1.1063 1.1097 1.1066 1.5045 1.4261 1.4156 1.4186 1.4933 1.4111 1.0945 1.4103 1.0933 1.4133 1.0951 1.095 -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 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 A79 A80 8 21 6 6 6 7 7 8 5 5 5 9 9 10 5 5 5 11 11 24 1 1 1 5 5 12 6 6 6 11 11 27 6 6 6 13 13 29 7 7 7 9 9 31 8 8 8 13 13 33 10 10 10 12 12 35 1 1 2 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 3 3 4 1 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 41 7 8 22 8 22 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 14 14 14 8 8 41 41 7 7 7 8 8 8 22 22 22 6 6 6 8 8 8 22 22 22 6 6 6 7 7 7 22 22 22 5 5 5 10 10 10 23 23 23 5 5 5 9 9 9 23 23 23 5 5 5 24 24 24 25 25 25 1 1 1 5 5 5 26 26 26 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 8 8 8 33 33 33 34 34 34 1 1 2 2 14 14 17 17 14 14 16 16 15 15 21 21 15 15 18 18 15 15 37 37 16 16 38 38 17 17 39 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 14 14 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 5 12 26 2 15 4 16 9 10 23 9 10 23 9 10 23 11 24 25 11 24 25 11 24 25 1 12 26 1 12 26 1 12 26 11 27 28 11 27 28 11 27 28 13 29 30 13 29 30 13 29 30 9 31 32 9 31 32 9 31 32 13 33 34 13 33 34 13 33 34 7 31 32 7 31 32 7 31 32 12 35 36 12 35 36 12 35 36 10 35 36 10 35 36 10 35 36 16 17 16 17 18 21 18 21 19 37 19 37 20 38 20 38 3 4 3 4 20 39 20 39 19 40 19 40 18 40 18 159.1175 -80.3786 39.4868 -7.2175 178.2341 -0.3643 176.746 44.9536 172.974 -68.7884 172.3404 -59.6393 58.5984 -70.3831 57.6373 175.8749 -35.4355 -157.8963 82.9025 -157.0951 80.4442 -38.757 78.8896 -43.5712 -162.7723 177.0375 57.7097 -66.0693 -64.8221 175.8501 52.0711 59.828 -59.4998 176.7212 -36.5871 -159.0563 81.7612 -159.6046 77.9262 -41.2563 76.6332 -45.836 -165.0185 57.1489 -63.1481 178.8632 175.4606 55.1636 -62.8251 -60.7268 178.9762 60.9875 12.6804 -108.0113 133.3659 135.0174 14.3256 -104.2972 -105.0691 134.2392 15.6164 -172.9009 64.7868 -51.8493 -55.0062 -177.3186 66.0454 69.282 -53.0304 -169.6664 14.9363 135.8618 -105.5048 137.5514 -101.5231 17.1104 -102.6564 18.2691 136.9026 -54.2538 67.1391 -176.1858 65.7866 -172.8205 -56.1454 -176.576 -55.1831 61.492 53.4605 -67.6235 176.2062 175.4212 54.3372 -61.8331 -66.5465 172.3695 56.1992 -43.1931 134.2989 142.2148 -40.2933 174.5984 -11.838 -2.8194 170.7442 -175.5933 3.899 2.0391 -178.4687 1.4466 -179.6426 -172.3062 6.6046 155.783 -27.2973 -30.6046 146.3151 0.1594 179.7261 -179.3207 0.2461 0.7567 179.8028 -178.1326 0.9134 -1.5656 179.3928 178.8695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.17949999999985 AuxInfo=1/0/N:20,19,11,13,9,10,18,17,7,12,6,5,16,15,8,21,14,3,4,2,1/CRV:1.3,2.3,7.3,8.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:41OO1OO1CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s6;s7s9;s8;s10s12;s1s2;s14;s15;s15;s16;s17;s18s19;s3s4s16;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265491 0.000000 3.719590 5.239892 0.000000 2.949744 3.853959 2.236396 0.000000 2.359588 4.172589 4.913896 4.408903 0.000000 3.745677 5.191430 6.189951 5.474964 1.553898 0.000000 3.054727 4.797228 5.599553 5.525031 1.537247 2.426496 0.000000 1.483800 2.748853 4.776815 3.703484 1.526911 2.496669 2.634897 0.000000 4.776330 6.464286 6.804109 6.530406 2.420372 1.539070 2.497007 3.777478 0.000000 4.229964 5.515750 6.161944 5.145658 2.520831 1.528730 3.796489 2.981862 2.632292 0.000000 4.486866 6.247471 6.617556 6.658804 2.440094 2.443724 1.548415 3.832191 1.548640 3.840168 0.000000 2.428942 3.182383 4.824817 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4.010437 4.890620 1.764759 0.000000 4.364408 5.917951 5.580442 4.788111 2.771256 2.182882 4.068503 3.398230 2.903988 1.105542 4.067515 2.895936 2.185350 5.512249 6.498174 6.449594 7.780274 7.694135 8.836426 8.797897 5.388604 2.495565 3.092390 4.681707 4.815107 4.205674 3.551525 2.627360 0.000000 5.302070 6.450661 7.205452 6.163654 3.493130 2.180652 4.591429 3.986896 2.916460 1.104637 4.342197 3.517347 2.183285 6.334293 7.551677 7.756742 8.732097 9.079352 9.922624 10.076267 6.839220 3.734462 2.525498 5.481207 5.062784 4.399925 3.020728 3.016388 1.765503 0.000000 4.986354 6.938339 6.533617 6.924992 3.106653 3.291673 2.196764 4.569874 2.193827 4.514290 1.101808 5.589436 5.643432 6.258011 6.893367 7.075923 7.690415 7.996536 8.549003 8.685043 6.710687 3.169004 3.875305 2.363396 2.995362 4.972497 2.851256 2.342432 4.496595 5.022100 0.000000 5.207819 6.733801 7.610465 7.600008 3.284662 3.105130 2.193652 4.498760 2.197328 4.567409 1.101759 5.635156 5.548270 6.328055 7.211058 7.707310 7.872841 8.744885 8.895031 9.289953 7.498175 3.885894 3.146895 2.860267 2.343978 4.508978 2.361845 2.998136 4.957900 4.920766 1.765534 0.000000 2.786958 2.671473 5.238391 3.328435 3.480773 3.897461 4.787055 2.173077 5.395469 3.517158 5.834729 1.109117 2.179267 2.913976 4.194839 4.668894 5.305734 6.049459 6.547411 6.862623 4.144370 3.783464 3.949115 5.262599 4.868052 2.463624 6.066019 5.788838 3.916962 4.338722 6.583149 6.495268 0.000000 2.507928 3.601969 3.924166 2.314743 2.862445 3.471674 4.318197 2.169544 4.747720 2.941165 5.234798 1.112731 2.186533 3.199737 4.128558 4.119657 5.467422 5.455626 6.528081 6.523448 3.148652 2.635269 4.015340 4.622410 4.788652 3.093771 5.600628 4.836314 2.837861 3.935033 5.749267 6.118106 1.761314 0.000000 4.284663 4.600528 6.926809 5.326988 3.455476 2.800823 4.697415 2.917498 4.251953 2.175858 5.163050 2.171488 1.107927 4.872714 6.276245 6.775256 7.337011 8.175338 8.642188 9.010004 6.116803 4.033223 2.533236 5.567282 4.769855 2.953453 4.537073 4.752993 3.090387 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0.000000 2.643419 4.751706 4.873104 4.133207 1.111446 2.169190 2.179879 2.145447 2.693424 2.752025 2.843794 2.743243 3.288393 4.015179 4.891794 4.999784 6.062066 6.209801 7.095676 7.153397 4.408397 0.000000 4.114102 5.035652 7.623085 6.291640 2.167638 1.113912 2.692825 2.720431 2.170758 2.161978 2.815760 3.287941 2.741712 5.033810 6.384897 7.073305 7.232582 8.384564 8.521797 9.030869 6.799080 3.075331 0.000000 3.022733 4.887687 5.572190 5.376135 2.216115 3.401622 1.103101 3.108535 3.375572 4.682445 2.240367 4.476888 5.166289 4.118374 4.699517 5.064166 5.418857 5.993375 6.306540 6.551851 5.143709 2.455830 3.770577 0.000000 3.267983 4.424907 6.777174 6.028065 2.183395 2.853389 1.107845 2.778459 3.145960 4.284873 2.216138 4.225726 4.631290 4.110345 5.086872 5.851321 5.643500 6.923409 6.758067 7.322458 6.039606 3.081237 2.668430 1.779763 0.000000 2.120222 2.469532 6.093039 4.549864 2.189163 2.833454 2.884471 1.108669 4.134618 3.454424 4.112399 2.194394 2.886362 2.589997 4.036990 4.959428 4.819659 6.284796 6.177403 6.803328 4.981165 3.086062 2.570745 3.480371 2.579977 0.000000 5.816464 7.255486 8.628897 7.768294 3.396085 2.221432 3.389368 4.653255 1.104911 3.109834 2.237830 5.168155 4.476618 6.990958 8.145331 8.578342 9.049687 9.779900 10.199774 10.524953 8.149919 3.772355 2.458839 4.309499 3.802890 4.822978 0.000000 5.160386 7.015323 7.272287 6.665335 2.823327 2.181770 3.125609 4.241264 1.108002 2.804860 2.215029 4.631761 4.237694 6.487217 7.465594 7.621194 8.532782 8.771327 9.577120 9.677053 6.997325 2.648954 3.077403 3.758949 3.976957 4.806397 1.781598 0.000000 4.517244 6.033400 6.522403 5.274025 2.818053 2.175667 4.132078 3.411178 2.892498 1.110117 4.126910 2.875926 2.193034 5.669207 6.794767 6.918529 8.037897 8.231736 9.190273 9.272641 6.022966 2.554189 3.084074 4.805664 4.810553 4.129325 3.482323 2.600750 0.000000 5.406138 6.447283 8.079202 6.597561 3.524663 2.195485 4.619387 3.997228 2.973243 1.107470 4.403113 3.534443 2.194563 6.397342 7.724748 8.118143 8.826361 9.487348 10.097855 10.391171 7.401260 3.776465 2.517948 5.554002 4.988059 4.280691 3.029026 3.136343 1.783732 0.000000 5.048137 6.957243 7.206490 7.070771 3.129548 3.325764 2.223356 4.591561 2.217568 4.603219 1.104903 5.616769 5.712428 6.297720 7.015100 7.238742 7.818710 8.170491 8.697145 8.847138 7.008667 3.158875 3.855313 2.409512 3.031527 4.988306 2.866561 2.373207 4.595996 5.130966 0.000000 5.278857 6.706761 8.244246 7.729360 3.306161 3.111867 2.216984 4.550291 2.220621 4.588677 1.105038 5.683714 5.579089 6.341893 7.275273 7.820696 7.909057 8.840566 8.927887 9.346015 7.774769 3.872868 3.096534 2.884520 2.365892 4.548275 2.408529 3.040864 4.985559 4.933251 1.774544 0.000000 2.772495 2.807286 5.470005 3.312464 3.485832 3.951534 4.803433 2.180652 5.432009 3.533191 5.887316 1.104224 2.195166 2.946659 4.225213 4.765318 5.321657 6.167522 6.601461 6.963145 4.278642 3.759064 4.077149 5.244940 4.883884 2.485258 6.156695 5.724480 3.887844 4.366154 6.611402 6.571490 0.000000 2.646130 3.919185 4.522203 2.725166 2.807570 3.404878 4.281917 2.163817 4.631966 2.884648 5.176261 1.106284 2.193486 3.466818 4.479152 4.570152 5.802184 5.941687 6.929835 6.988738 3.670439 2.557925 4.007282 4.603996 4.762533 3.086710 5.502086 4.610828 2.739436 3.892407 5.677050 6.073457 1.778622 0.000000 4.256514 4.466771 7.480599 5.555573 3.413791 2.810552 4.633304 2.858102 4.291492 2.180905 5.169469 2.187574 1.109672 4.788829 6.247921 6.918847 7.211149 8.333396 8.574187 9.069853 6.447426 4.012060 2.566109 5.503334 4.611968 2.747453 4.617847 4.785116 3.098636 2.487426 6.091894 5.628858 2.492827 3.102174 0.000000 4.659163 5.218067 6.972383 5.029497 3.961169 3.491617 5.439705 3.504103 4.828283 2.198557 5.904719 2.179654 1.106555 5.295022 6.579258 6.919263 7.750319 8.319327 9.016152 9.267890 6.098452 4.084911 3.769642 6.158500 5.727057 3.886518 5.268097 4.926566 2.513119 2.550049 6.625175 6.593821 2.532487 2.493298 1.776614 0.000000 3.788049 2.651767 5.807504 5.099113 5.908265 7.170601 5.889810 4.855261 8.139900 7.836504 7.445253 5.729101 7.059266 2.627603 2.162026 3.435636 1.094498 3.910816 2.183945 3.441644 4.701721 6.335960 7.027223 5.566374 5.454469 4.586426 8.976740 8.674252 8.209432 8.785513 7.940915 7.784572 5.351313 6.091690 7.018296 7.779514 0.000000 5.004857 5.797255 2.416050 3.858250 7.017825 8.513180 7.297413 6.456712 9.167385 8.834161 8.609071 6.841696 8.355947 4.753914 3.440292 2.166769 3.909554 1.093318 3.438258 2.180535 2.685104 6.592971 9.025278 6.540247 7.645903 7.070485 10.256298 9.096371 8.548947 9.939032 8.558828 9.408483 6.774253 6.327722 8.959981 8.762338 5.003864 0.000000 5.633548 5.012182 6.105235 6.219417 7.830200 9.249455 7.660270 6.964542 10.042585 9.943003 9.172666 7.809194 9.255577 4.651734 3.447013 3.932354 2.174648 3.437437 1.095075 2.181325 5.416517 8.028987 9.253834 7.042404 7.377232 6.904166 10.960489 10.443297 10.142880 10.961557 9.434613 9.552107 7.474167 7.922253 9.361800 9.920239 2.516313 4.348218 0.000000 6.085258 6.207697 4.817487 5.757324 8.264752 9.793015 8.227856 7.583687 10.461071 10.347518 9.649827 8.246293 9.781636 5.433815 3.935365 3.448015 3.438829 2.173937 2.181604 1.094988 4.674996 8.118554 10.076558 7.429037 8.280190 7.882696 11.493880 10.604742 10.274789 11.438886 9.678053 10.238327 8.037850 8.013604 10.159823 10.325214 4.352089 2.512448 2.518732 0.000000 4.443377 5.997177 0.995105 2.376466 5.670100 6.887385 6.446836 5.394358 7.497527 6.790305 7.431925 5.255552 6.512045 4.905015 4.466937 3.256542 5.694496 3.736848 5.979169 5.146182 1.963343 4.867037 7.685613 5.950965 7.147935 6.369031 8.573539 7.118876 6.190580 7.827961 7.335430 8.451873 5.481569 4.334516 7.408745 6.678716 6.615747 3.313107 7.055557 5.767281 0.000000 0.5492497 0.1692976 0.1641861 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= 244 244 244 244 244 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12181 LenP2D= 38603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.18D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 244 244 244 244 244 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -959.022719021455 -958.977783013280 0.044936008174 -959.304863952540 -0.327080939259 -959.355231426107 -0.050367473567 -959.484358536974 -0.129127110867 -959.488049694009 -0.003691157035 -959.488636402711 -0.000586708702 -959.488794269628 -0.000157866917 -959.488814735653 -0.000020466025 -959.488982440802 -0.000167705148 -959.488987723730 -0.000005282929 -959.488985169523 0.000002554208 -959.488988353156 -0.000003183633 -959.488988464334 -0.000000111178 -959.488988468728 -0.000000004395 -959.488988468860 -0.000000000132 -959.488988468894 -0.000000000034 -959.488988468918 -0.000000000024 -959.488988469 18 9.557258775238e+02 -5.678352437454e+03 2.043844285200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28420614e-01 4.65682461e-01 -1.00736148e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 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 1 1 0.001829872 0.005649800 -0.016203143 -0.004511055 -0.007640762 0.070139113 0.004472679 0.010286232 -0.029240344 -0.029938878 -0.048195188 0.040559494 -0.007503991 -0.000751323 0.008926352 0.000830303 -0.001077312 -0.006988333 0.008498289 0.002479908 -0.000344298 0.001817376 -0.000020484 -0.011480319 -0.004648591 -0.001944651 0.001037830 -0.006111426 -0.001783624 0.002954984 -0.004417927 0.009937917 -0.005638676 0.007155729 -0.008991475 0.004031519 -0.003955111 -0.009240564 0.004029956 0.012281839 0.007481509 -0.052839680 -0.004570119 -0.001915086 0.011684162 -0.005395927 -0.004570726 -0.003493673 0.000161868 0.003722024 0.008506655 0.004352776 -0.002784808 -0.008975983 0.005119599 0.008664546 0.006587863 0.009709537 0.001124942 -0.006145982 0.023725014 0.033510411 -0.024902613 -0.003857024 -0.001019676 0.005047587 0.003478904 -0.000496017 -0.002279070 0.001597768 0.001162504 -0.000422841 -0.000633370 -0.000589184 0.003915565 -0.003940353 -0.000955788 -0.001175405 -0.003631394 -0.000108589 0.000433213 0.002047181 -0.003083110 -0.001810595 0.002098823 0.001528460 -0.002483890 -0.002044938 -0.001395184 0.001425276 -0.000155920 0.001161185 -0.002141004 -0.001147634 0.002116512 0.000499941 -0.001815775 0.000938569 -0.001206831 -0.004242514 0.004539656 0.001394680 -0.001761878 0.001284296 0.000163612 0.000922545 -0.000318577 0.000944640 -0.001266990 -0.000195280 0.000678545 -0.000351685 -0.000605238 -0.000086249 0.001633538 0.002228083 0.001030385 0.002777983 0.000533591 -0.001138028 0.001390873 -0.000667500 0.005005584 0.070139113 0.012195578 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -959.505146930020 -959.505158770471 -0.000011840451 -959.505448935400 -0.000290164929 -959.505450441831 -0.000001506431 -959.505446807001 0.000003634830 -959.505453729053 -0.000006922052 -959.505454258434 -0.000000529381 -959.505454268831 -0.000000010396 -959.505454269240 -0.000000000409 -959.505454269383 -0.000000000143 -959.505454269434 -0.000000000050 -959.505454269 11 9.547936333974e+02 -5.616864144784e+03 2.013738001505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814902 -18.796974 -18.770525 -18.754687 -10.044583 -10.027213 -9.949084 -9.945782 -9.943337 -9.929097 -9.928617 -9.927916 -9.926551 -9.894574 -9.893698 -9.889881 -9.887259 -9.886689 -9.885709 -9.883953 -9.883846 -1.020866 -1.000539 -0.940026 -0.923541 -0.804353 -0.772774 -0.720605 -0.713959 -0.707786 -0.678846 -0.637263 -0.623011 -0.613063 -0.587519 -0.560075 -0.548203 -0.522407 -0.509478 -0.500383 -0.496072 -0.481050 -0.458470 -0.433074 -0.427726 -0.420408 -0.415724 -0.411492 -0.402319 -0.399099 -0.391474 -0.389355 -0.386698 -0.365903 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0.72307 0.62221 0.84942 0.87947 0.91211 0.10094 0.13800 0.17844 1.17426 0.81417 0.72380 0.63156 0.88481 0.84776 0.93869 0.09413 0.09424 0.23722 1.17430 0.81422 0.72116 0.63919 0.84856 0.91297 0.88926 0.07006 0.19312 0.15847 1.17457 0.81380 0.80129 0.26605 0.87521 0.73998 0.84170 0.05618 0.17459 0.07014 1.17435 0.81376 0.75389 0.49377 0.88003 0.85012 0.87031 -0.00338 0.06728 -0.08002 1.17433 0.81383 0.75343 0.47464 0.89357 0.84484 0.87226 -0.03260 0.06463 -0.02585 1.17440 0.81398 0.75576 0.55975 0.88194 0.82951 0.89655 0.09570 0.16969 0.19236 1.17440 0.81399 0.75636 0.55697 0.87777 0.83113 0.89656 0.08186 0.15357 0.18113 1.17443 0.81413 0.75868 0.52670 0.88411 0.83679 0.87863 0.07687 0.19459 0.07466 1.17442 0.81414 0.75736 0.52603 0.90170 0.82747 0.87443 0.16749 0.12465 0.05201 1.17463 0.81379 0.80422 0.27098 0.77803 0.86782 0.79211 0.16795 0.15029 0.08445 0.51416 0.26450 0.51557 0.28161 0.51539 0.25982 0.51497 0.26776 0.51224 0.24969 0.51573 0.27195 0.51460 0.27222 0.51262 0.29323 0.51448 0.28165 0.51595 0.27616 0.51598 0.27644 0.51284 0.24995 0.51049 0.26204 0.51340 0.28409 0.51414 0.27880 0.51141 0.21792 0.51154 0.21638 0.51466 0.24566 0.51467 0.24662 0.47297 0.14448 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 O O 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 H H -0.280405 -0.245096 -0.432055 -0.230707 -0.102569 -0.033750 -0.524435 -0.022462 -0.528759 -0.463152 -0.392233 -0.440654 -0.421310 0.186489 0.179894 0.166920 -0.369641 -0.323747 -0.219582 -0.219705 0.095730 0.221339 0.202817 0.224792 0.217268 0.238072 0.212328 0.213179 0.194145 0.203874 0.207888 0.207588 0.237208 0.227469 0.202516 0.207061 0.270672 0.272077 0.239678 0.238708 0.382548 0.00000 1.91709041e-01 4.38713020e-01 -9.50733767e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4873 1.1151 -2.4165 2.7056 -103.9307 -120.1742 -124.8141 6.8408 -3.9516 8.3710 12.3756 -3.8678 -8.5078 6.8408 -3.9516 8.3710 126.1371 -23.6794 -30.2483 32.9616 27.1179 2.5750 21.0195 -22.0761 0.1030 18.9443 -6617.6080 -1501.9002 -1182.3284 -30.7482 -144.1220 -199.2092 49.7190 -67.9221 71.7687 -1334.1319 -1345.6191 -372.7453 51.6742 -17.2723 -84.5006 0 -959.5054543 6.451E-9 2.324E-5 9.2009725,-2.8756372,-6.3253353,5.0859656,-2.9379201,6.2236374 C01 [X(C17H20O4)] 0.191709 0.438713 -0.9507338 @ 0.000081105 0.000052033 -0.000061225 0.000004558 0.000004100 -0.000010508 -0.000009286 -0.000014158 0.000010459 -0.000019322 -0.000046969 0.000020386 0.000026836 -0.000006019 0.000004116 -0.000004954 0.000001462 -0.000000395 0.000007522 0.000007113 -0.000011291 -0.000142442 -0.000066565 0.000058454 -0.000014470 -0.000005245 0.000011115 0.000002566 -0.000020048 -0.000000866 -0.000001134 0.000014905 -0.000006758 0.000040043 0.000025181 -0.000004441 -0.000018293 -0.000009341 -0.000006684 0.000014755 -0.000024950 0.000043697 -0.000015896 0.000003078 -0.000005639 -0.000029344 -0.000021565 0.000027552 -0.000002754 0.000004767 -0.000003748 0.000023969 -0.000002270 -0.000006377 0.000002466 0.000004769 0.000004865 0.000007663 0.000007566 -0.000006922 0.000044316 0.000063906 -0.000060069 -0.000003863 0.000006895 0.000006397 -0.000000435 -0.000005100 -0.000007398 -0.000003826 0.000002196 0.000002618 -0.000003141 -0.000000603 0.000001547 0.000018899 0.000004469 -0.000012183 0.000002637 0.000001578 -0.000005024 0.000003322 -0.000000646 0.000001191 -0.000002462 0.000003398 0.000000905 -0.000000438 0.000000176 -0.000001288 -0.000001759 0.000002174 0.000001635 0.000002081 0.000000623 0.000001939 -0.000005995 -0.000005451 -0.000003906 -0.000007976 0.000002486 0.000005688 0.000001066 -0.000001837 -0.000003072 -0.000000952 -0.000002027 0.000001130 0.000004826 0.000004285 0.000002415 -0.000001393 0.000005377 0.000005769 -0.000000521 0.000001756 0.000004708 0.000001116 0.000003044 0.000005079 0.000000911 0.000005458 -0.000003871 268.17949999999985 AuxInfo=1/0/N:20,19,11,13,9,10,18,17,7,12,6,5,16,15,8,21,14,3,4,2,1/CRV:1.3,2.3,7.3,8.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:41OO1OO1CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s6;s7s9;s8;s10s12;s1s2;s14;s15;s15;s16;s17;s18s19;s3s4s16;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000268150 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.17949999999985 0 1 AuxInfo=1/0/N:20,19,11,13,9,10,18,17,7,12,6,5,16,15,8,21,14,3,4,2,1/CRV:1.3,2.3,7.3,8.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:41OO1OO1CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s6;s7s9;s8;s10s12;s1s2;s14;s15;s15;s16;s17;s18s19;s3s4s16;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32308.inp" -scrdir="/scratch/" chk=000268150-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 000268150 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 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000420 0.000078 0.089502 0.026773 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.214653e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1688.8270892823 250 584 250 77 77 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 41 41 41 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 0 268.17949999999985 AuxInfo=1/0/N:20,19,11,13,9,10,18,17,7,12,6,5,16,15,8,21,14,3,4,2,1/CRV:1.3,2.3,7.3,8.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:41OO1OO1CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s6;s7s9;s8;s10s12;s1s2;s14;s15;s15;s16;s17;s18s19;s3s4s16;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336460 0.000000 4.040106 5.509637 0.000000 2.864648 3.886142 2.319386 0.000000 2.438577 4.215595 5.557254 4.564372 0.000000 3.828360 5.203679 6.910969 5.727970 1.554555 0.000000 3.095568 4.773147 6.167920 5.588299 1.545735 2.427489 0.000000 1.508508 2.800571 5.203927 3.729540 1.525682 2.521716 2.641407 0.000000 4.845448 6.477691 7.533759 6.753123 2.412691 1.547456 2.509954 3.795139 0.000000 4.345949 5.558365 6.999928 5.550274 2.555159 1.538945 3.831475 2.995928 2.658885 0.000000 4.557551 6.250970 7.283600 6.809387 2.461062 2.465567 1.570362 3.868654 1.569032 3.895589 0.000000 2.491010 3.323791 5.300726 3.398556 2.533025 2.964654 3.973635 1.544494 4.397381 2.580098 4.928245 0.000000 3.872543 4.555470 6.677188 4.832063 2.969220 2.523779 4.397591 2.555004 3.974561 1.552552 4.925654 1.552154 0.000000 1.384161 1.256342 4.361201 3.022183 3.699098 4.959401 4.223426 2.467823 6.085792 5.391092 5.750497 3.172271 4.605090 0.000000 2.390816 2.437261 3.702279 3.042196 4.795212 6.206244 5.114713 3.795718 7.170583 6.671922 6.654957 4.456242 5.963343 1.504503 0.000000 2.967883 3.671153 2.401477 2.456442 5.215530 6.681866 5.624742 4.429413 7.529364 7.023217 7.061071 4.881912 6.423122 2.594667 1.426133 0.000000 3.537595 2.942848 4.840175 4.406889 5.823815 7.206967 5.880612 4.837728 8.127679 7.811006 7.441422 5.638687 7.082662 2.478221 1.415611 2.452068 0.000000 4.302647 4.860555 2.778724 3.629652 6.475544 7.982987 6.704595 5.793939 8.716442 8.386064 8.111087 6.297219 7.835497 3.869252 2.456608 1.418554 2.816420 0.000000 4.717099 4.337757 5.037404 5.148326 6.978281 8.429295 6.928869 6.113074 9.242229 9.054318 8.452005 6.896986 8.380746 3.795205 2.458487 2.837345 1.411122 2.442744 0.000000 5.022588 5.132500 4.181533 4.837257 7.254774 8.767733 7.285863 6.513842 9.500025 9.305665 8.746120 7.176999 8.709809 4.339498 2.840410 2.458756 2.444064 1.410289 1.413288 0.000000 2.975431 4.156419 1.406907 1.251514 4.870827 6.229325 5.594004 4.195032 7.082993 6.311851 6.875233 4.276391 5.759525 3.073213 2.548532 1.493262 3.828474 2.504797 4.322722 3.806274 0.000000 2.643420 4.751706 4.873104 4.133207 1.111445 2.169190 2.179878 2.145447 2.693424 2.752025 2.843793 2.743243 3.288393 4.015180 4.891794 4.999784 6.062066 6.209800 7.095675 7.153397 4.408398 0.000000 4.114102 5.035653 7.623085 6.291641 2.167638 1.113912 2.692825 2.720432 2.170758 2.161978 2.815759 3.287941 2.741713 5.033810 6.384897 7.073305 7.232581 8.384563 8.521797 9.030869 6.799080 3.075330 0.000000 3.022733 4.887686 5.572189 5.376136 2.216114 3.401622 1.103100 3.108535 3.375572 4.682444 2.240367 4.476888 5.166289 4.118374 4.699516 5.064166 5.418857 5.993374 6.306540 6.551851 5.143709 2.455830 3.770577 0.000000 3.267983 4.424906 6.777174 6.028065 2.183395 2.853389 1.107845 2.778459 3.145961 4.284873 2.216138 4.225726 4.631291 4.110344 5.086871 5.851321 5.643499 6.923408 6.758066 7.322457 6.039606 3.081236 2.668430 1.779762 0.000000 2.120222 2.469533 6.093039 4.549864 2.189163 2.833454 2.884471 1.108668 4.134618 3.454423 4.112398 2.194393 2.886361 2.589997 4.036990 4.959428 4.819659 6.284795 6.177403 6.803328 4.981164 3.086061 2.570744 3.480370 2.579977 0.000000 5.816464 7.255486 8.628897 7.768294 3.396086 2.221432 3.389368 4.653255 1.104911 3.109833 2.237830 5.168155 4.476618 6.990958 8.145331 8.578342 9.049687 9.779900 10.199773 10.524953 8.149919 3.772355 2.458839 4.309499 3.802891 4.822977 0.000000 5.160386 7.015323 7.272286 6.665335 2.823327 2.181770 3.125609 4.241265 1.108002 2.804860 2.215029 4.631761 4.237695 6.487217 7.465594 7.621194 8.532782 8.771326 9.577119 9.677053 6.997325 2.648954 3.077403 3.758948 3.976957 4.806397 1.781598 0.000000 4.517244 6.033399 6.522402 5.274025 2.818053 2.175666 4.132078 3.411178 2.892498 1.110116 4.126909 2.875926 2.193034 5.669207 6.794766 6.918529 8.037897 8.231736 9.190273 9.272641 6.022965 2.554189 3.084074 4.805663 4.810553 4.129324 3.482322 2.600751 0.000000 5.406138 6.447283 8.079202 6.597561 3.524664 2.195486 4.619388 3.997229 2.973243 1.107471 4.403113 3.534443 2.194563 6.397342 7.724748 8.118143 8.826361 9.487348 10.097854 10.391171 7.401260 3.776465 2.517948 5.554002 4.988059 4.280691 3.029026 3.136344 1.783732 0.000000 5.048138 6.957243 7.206490 7.070772 3.129548 3.325763 2.223356 4.591561 2.217568 4.603219 1.104904 5.616770 5.712428 6.297721 7.015100 7.238743 7.818710 8.170491 8.697145 8.847138 7.008667 3.158875 3.855312 2.409513 3.031527 4.988306 2.866561 2.373206 4.595995 5.130966 0.000000 5.278857 6.706760 8.244245 7.729360 3.306161 3.111867 2.216983 4.550291 2.220622 4.588677 1.105038 5.683714 5.579090 6.341893 7.275273 7.820696 7.909057 8.840565 8.927887 9.346015 7.774769 3.872868 3.096534 2.884520 2.365892 4.548274 2.408530 3.040864 4.985559 4.933252 1.774544 0.000000 2.772495 2.807287 5.470004 3.312464 3.485833 3.951534 4.803434 2.180652 5.432009 3.533191 5.887316 1.104224 2.195166 2.946660 4.225214 4.765318 5.321658 6.167522 6.601461 6.963145 4.278642 3.759064 4.077149 5.244940 4.883884 2.485258 6.156695 5.724480 3.887843 4.366154 6.611402 6.571490 0.000000 2.646130 3.919185 4.522203 2.725166 2.807570 3.404878 4.281917 2.163817 4.631966 2.884648 5.176261 1.106283 2.193486 3.466818 4.479152 4.570152 5.802184 5.941687 6.929835 6.988738 3.670439 2.557926 4.007282 4.603996 4.762533 3.086709 5.502086 4.610829 2.739436 3.892407 5.677051 6.073457 1.778622 0.000000 4.256514 4.466771 7.480599 5.555573 3.413791 2.810552 4.633304 2.858102 4.291492 2.180905 5.169469 2.187574 1.109672 4.788829 6.247921 6.918847 7.211149 8.333395 8.574186 9.069853 6.447426 4.012060 2.566109 5.503334 4.611968 2.747453 4.617847 4.785116 3.098636 2.487426 6.091894 5.628858 2.492828 3.102174 0.000000 4.659164 5.218068 6.972382 5.029498 3.961170 3.491617 5.439705 3.504103 4.828283 2.198557 5.904719 2.179655 1.106555 5.295022 6.579258 6.919263 7.750319 8.319326 9.016151 9.267890 6.098452 4.084911 3.769643 6.158500 5.727057 3.886518 5.268097 4.926566 2.513119 2.550048 6.625175 6.593821 2.532486 2.493298 1.776615 0.000000 3.788048 2.651766 5.807504 5.099114 5.908265 7.170601 5.889810 4.855260 8.139900 7.836504 7.445253 5.729100 7.059266 2.627602 2.162026 3.435636 1.094499 3.910815 2.183944 3.441643 4.701721 6.335959 7.027222 5.566373 5.454468 4.586427 8.976740 8.674251 8.209431 8.785512 7.940915 7.784571 5.351313 6.091690 7.018296 7.779514 0.000000 5.004857 5.797254 2.416050 3.858250 7.017825 8.513180 7.297413 6.456711 9.167386 8.834161 8.609071 6.841696 8.355948 4.753914 3.440292 2.166769 3.909553 1.093319 3.438258 2.180535 2.685105 6.592971 9.025278 6.540247 7.645903 7.070485 10.256298 9.096371 8.548947 9.939032 8.558828 9.408483 6.774253 6.327722 8.959982 8.762338 5.003864 0.000000 5.633548 5.012181 6.105236 6.219418 7.830200 9.249455 7.660271 6.964542 10.042585 9.943004 9.172666 7.809194 9.255578 4.651734 3.447013 3.932354 2.174649 3.437436 1.095076 2.181325 5.416518 8.028987 9.253834 7.042404 7.377232 6.904167 10.960489 10.443297 10.142880 10.961557 9.434614 9.552107 7.474168 7.922254 9.361800 9.920239 2.516313 4.348218 0.000000 6.085257 6.207695 4.817487 5.757324 8.264752 9.793014 8.227855 7.583686 10.461072 10.347517 9.649827 8.246292 9.781636 5.433815 3.935364 3.448014 3.438828 2.173936 2.181604 1.094988 4.674996 8.118554 10.076557 7.429037 8.280190 7.882696 11.493880 10.604741 10.274788 11.438885 9.678054 10.238327 8.037849 8.013604 10.159822 10.325214 4.352088 2.512447 2.518732 0.000000 4.443378 5.997176 0.995104 2.376465 5.670099 6.887384 6.446836 5.394358 7.497527 6.790304 7.431925 5.255551 6.512045 4.905015 4.466937 3.256542 5.694496 3.736848 5.979168 5.146182 1.963343 4.867038 7.685612 5.950964 7.147934 6.369030 8.573538 7.118876 6.190580 7.827961 7.335430 8.451873 5.481568 4.334516 7.408745 6.678716 6.615746 3.313107 7.055558 5.767281 0.000000 C17H20O4 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 0 268.17949999999985 AuxInfo=1/0/N:20,19,11,13,9,10,18,17,7,12,6,5,16,15,8,21,14,3,4,2,1/CRV:1.3,2.3,7.3,8.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:41OO1OO1CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s6;s6;s7s9;s8;s10s12;s1s2;s14;s15;s15;s16;s17;s18s19;s3s4s16;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5492497 0.1692976 0.1641861 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= 13861 NPrTT= 70626 LenC2= 12181 LenP2D= 38603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.18D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 244 244 244 244 244 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -959.046710776445 -958.920838964974 0.125871811470 -959.274486110780 -0.353647145806 -959.369555168888 -0.095069058108 -959.497920475774 -0.128365306886 -959.503969289900 -0.006048814126 -959.504842130489 -0.000872840589 -959.505095579654 -0.000253449164 -959.505145480134 -0.000049900481 -959.505150749008 -0.000005268874 -959.505405376942 -0.000254627934 -959.505411323504 -0.000005946562 -959.505410964789 0.000000358715 -959.505411380688 -0.000000415899 -959.505411402730 -0.000000022043 -959.505411403692 -0.000000000962 -959.505411403788 -0.000000000096 -959.505411403762 0.000000000026 -959.505411404 18 9.547939568327e+02 -5.616864498171e+03 2.013738040652e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209548 IEndB= 209548 NGot= 402653184 MDV= 402523027 LenX= 402523027 LenY= 402460086 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652520 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= 780000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 3.24D+02 8.26D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.45D+02 2.25D+00. 123 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 3.94D-01 6.18D-02. 123 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.96D-04 1.24D-03. 74 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 3.04D-08 1.20D-05. 6 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 2.88D-12 1.21D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.90D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 575 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.224 29.126 169.822 9.827 -13.635 167.578 365.436 65.698 298.544 42.691 -50.169 345.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5671.600S Thu Mar 1 19:35:37 2018 -18.81490 -18.79697 -18.77052 -18.75469 -10.04458 -10.02722 -9.94908 -9.94578 -9.94333 -9.92909 -9.92861 -9.92791 -9.92655 -9.89457 -9.89370 -9.88988 -9.88725 -9.88669 -9.88571 -9.88395 -9.88384 -1.02086 -1.00054 -0.94002 -0.92354 -0.80434 -0.77277 -0.72061 -0.71396 -0.70779 -0.67884 -0.63727 -0.62301 -0.61306 -0.58752 -0.56007 -0.54820 -0.52240 -0.50948 -0.50038 -0.49607 -0.48105 -0.45847 -0.43308 -0.42773 -0.42041 -0.41572 -0.41149 -0.40232 -0.39910 -0.39147 -0.38936 -0.38670 -0.36591 -0.36432 -0.35587 -0.35375 -0.34435 -0.33884 -0.33586 -0.32881 -0.32015 -0.30896 -0.29232 -0.29061 -0.28489 -0.28231 -0.27738 -0.27124 -0.26651 -0.26594 -0.26199 -0.25219 -0.24840 -0.24149 -0.23495 -0.22093 -0.10040 -0.06990 -0.02478 -0.01067 0.03490 0.05599 0.08352 0.08747 0.09198 0.09740 0.09764 0.10218 0.11478 0.12072 0.12371 0.12703 0.13444 0.14049 0.14594 0.15025 0.15421 0.15751 0.16335 0.17132 0.17184 0.17395 0.18426 0.18801 0.19420 0.19755 0.20329 0.20817 0.21281 0.22031 0.22149 0.22818 0.23168 0.24351 0.24491 0.25660 0.25924 0.26213 0.27037 0.27518 0.27700 0.28611 0.29327 0.29533 0.30267 0.30617 0.31278 0.31968 0.32326 0.33051 0.33947 0.34399 0.34777 0.35564 0.35843 0.36171 0.36671 0.36868 0.37399 0.37796 0.38849 0.39085 0.40039 0.40458 0.40740 0.42174 0.42845 0.43960 0.44098 0.44420 0.44958 0.45972 0.46725 0.47385 0.47678 0.48235 0.49927 0.50388 0.51799 0.52751 0.53501 0.54194 0.55310 0.57264 0.58109 0.59426 0.60259 0.61527 0.61834 0.62879 0.65479 0.65849 0.68256 0.69311 0.69896 0.71694 0.74563 0.75535 0.76529 0.79905 0.80638 0.80999 0.82751 0.86017 0.86618 0.88783 0.91049 0.91427 0.92566 0.93771 0.95639 0.96203 0.97147 0.98362 0.98963 0.99581 1.00538 1.02152 1.03159 1.05018 1.05531 1.07400 1.09505 1.10774 1.11199 1.12244 1.13534 1.13711 1.14838 1.16496 1.17675 1.18529 1.21684 1.23126 1.23968 1.25642 1.27859 1.29395 1.31240 1.41240 1.42881 1.45520 1.51479 1.58160 1.59480 1.68363 1.73806 1.84454 22.26520 22.45596 22.46969 22.53083 22.55934 22.58126 22.58717 22.58973 22.62394 22.64356 22.66333 22.68088 22.68365 22.69146 22.70999 22.72566 22.76488 41.44732 41.53394 41.53995 41.58938 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 O O 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 H H -0.280442 -0.245062 -0.432048 -0.230756 -0.102358 -0.033561 -0.524488 -0.022653 -0.528844 -0.463091 -0.392354 -0.440255 -0.421389 0.186474 0.179731 0.166939 -0.369562 -0.323623 -0.219639 -0.219650 0.095724 0.221279 0.202732 0.224808 0.217257 0.238071 0.212330 0.213191 0.194138 0.203867 0.207920 0.207606 0.237134 0.227342 0.202538 0.207066 0.270650 0.272065 0.239693 0.238681 0.382538 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 O O O O C C C C C C C C C C C C C C C C C -0.280442 -0.245062 -0.049510 -0.230756 0.118921 0.169172 -0.082423 0.215418 -0.103324 -0.065085 0.023172 0.024221 -0.011785 0.186474 0.179731 0.166939 -0.098912 -0.051558 0.020055 0.019031 0.095724 0.00000 -2.15635821e-01 -2.59615247e-01 -1.00962150e+00 2.36223694e+02 2.91255472e+01 1.69821514e+02 9.82711103e+00 -1.36347275e+01 1.67577560e+02 -8.6626 -3.1287 -0.0007 -0.0004 -0.0003 4.3435 13.2121 38.6064 40.6638 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1613 38.5698 40.6507 53.2128 75.8296 85.7608 106.1532 114.5579 149.2711 157.4805 182.4796 205.9086 233.0243 264.2899 277.5511 320.6462 346.4944 372.6451 384.3182 405.8780 419.6633 429.1111 484.8399 488.9697 525.9221 550.1854 576.5288 592.6043 600.8457 617.2959 655.1477 676.6194 707.7671 746.4724 761.0623 782.3963 790.4412 797.0551 824.2906 844.8949 856.5350 869.6502 892.1344 900.0427 906.8396 919.5385 946.0938 969.8834 978.0828 999.0245 1005.4557 1016.1191 1028.1970 1033.5360 1059.2654 1073.7490 1077.7195 1088.1776 1111.0868 1115.7692 1126.4589 1147.9796 1162.3847 1176.1473 1178.0874 1181.6042 1207.4334 1229.0487 1237.8387 1241.3600 1255.6904 1267.5887 1277.0639 1282.7967 1290.4706 1297.1267 1300.6581 1309.1496 1312.3697 1327.4735 1331.4935 1344.3986 1348.8243 1369.7766 1381.9442 1428.9095 1464.5554 1467.9434 1469.4972 1474.1012 1475.6475 1477.3617 1488.3715 1577.3359 1602.3499 1609.4210 1648.2581 2927.4785 2957.9939 2966.0227 2972.7339 2982.7326 2987.2021 2999.6382 3008.0075 3009.0118 3028.4455 3040.5072 3043.7579 3061.2478 3073.7621 3079.0683 3138.9675 3154.2334 3168.2000 3180.6174 3524.2339 5.0605 5.2876 5.3950 5.5052 1.8047 5.8079 4.5332 4.4900 4.7447 2.6095 4.1773 5.2200 3.6130 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