Gaussian 09 GINC-KIMIK2028 CBGUSER 000251527 EM64L-G09RevD.01 9-Feb-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 224.1699999999999 0 1 AuxInfo=1/0/N:7,8,14,15,9,16,17,10,5,12,11,4,3,6,18,13,2,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,18.1/rA:36O1OCCCC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s3;s9;s4;s6;s1s10s12;s11;s11;s14;s15;s2s16s17;s3;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1199.inp" -scrdir="/scratch/" chk=000251527.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251527 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 17 17 13 18 36 5 6 9 19 5 7 11 20 21 22 8 12 8 23 24 25 26 10 27 28 13 29 30 14 15 13 31 16 32 17 33 18 34 18 35 1.2131 1.3755 0.9877 1.5413 1.5133 1.5434 1.1298 1.5399 1.5423 1.5143 1.1258 1.1099 1.1078 1.5024 1.3437 1.5302 1.1082 1.1074 1.1097 1.1137 1.5268 1.1066 1.1096 1.5195 1.1086 1.109 1.4115 1.3989 1.4752 1.0906 1.3898 1.0908 1.3986 1.096 1.4066 1.0877 1.3992 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 5 5 5 6 6 9 5 5 5 7 7 11 3 3 3 4 4 21 3 3 8 4 4 4 8 8 23 6 6 6 7 7 25 3 3 3 10 10 27 9 9 9 13 13 29 4 4 14 6 6 13 1 1 10 11 11 16 11 11 17 14 14 18 15 15 18 2 2 16 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 36 6 9 19 9 19 19 7 11 20 11 20 20 4 21 22 21 22 22 8 12 12 8 23 24 23 24 24 7 25 26 25 26 26 10 27 28 27 28 28 13 29 30 29 30 30 14 15 15 13 31 31 10 12 12 16 32 32 17 33 33 18 34 34 18 35 35 16 17 17 112.1035 113.1199 109.0325 108.0894 112.0051 105.8539 108.5357 110.4156 115.0287 105.8099 111.0621 107.0034 107.0165 115.4016 108.9308 109.088 107.8186 109.3585 105.8096 116.2842 122.3431 121.1934 112.4326 109.1503 109.9125 109.457 109.5755 106.1132 112.4306 111.2029 108.5202 109.5022 109.6659 105.2589 112.0532 109.8069 109.8005 109.9492 109.1556 105.8864 111.1889 111.2361 110.733 108.5547 109.6936 105.2446 117.9537 123.1267 118.9133 123.3535 122.4592 114.1872 121.1722 122.7626 116.0373 121.2139 119.7209 119.0652 121.2664 120.0362 118.6972 118.2878 122.0315 119.6808 118.2889 120.4799 121.2313 115.1463 122.8243 122.0295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 6 6 6 9 9 9 19 19 19 5 5 9 9 19 19 5 5 5 6 6 6 19 19 19 7 7 7 11 11 11 20 20 20 5 5 5 11 11 11 20 20 20 5 5 7 7 20 20 3 3 3 12 12 12 3 3 8 8 4 4 4 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 9 9 29 29 30 30 4 4 15 15 4 4 14 14 6 6 31 31 11 11 32 32 11 11 33 33 14 14 34 34 15 15 35 35 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 16 17 4 21 22 4 21 22 4 21 22 8 12 8 12 8 12 10 27 28 10 27 28 10 27 28 3 21 22 3 21 22 3 21 22 8 23 24 8 23 24 8 23 24 14 15 14 15 14 15 7 25 26 7 25 26 13 31 13 31 6 25 26 6 25 26 6 25 26 13 29 30 13 29 30 13 29 30 1 12 1 12 1 12 16 32 16 32 17 33 17 33 1 10 1 10 18 34 18 34 18 35 18 35 2 17 2 17 2 16 2 16 -179.9592 0.0395 43.3864 -78.0125 166.9341 168.714 47.315 -67.7384 -73.4823 165.1187 50.0653 -42.7569 142.0583 -166.4665 18.3487 75.4213 -99.7635 -171.6718 65.837 -50.1962 -45.6985 -168.1896 75.7771 70.8062 -51.6849 -167.7181 -49.1069 72.8902 -172.512 77.5481 -160.4547 -45.8569 -164.5548 -42.5577 72.0402 53.8609 -67.7967 176.2098 -74.9745 163.3679 47.3744 168.5576 46.9 -69.0936 145.8979 -35.0195 -87.778 91.3045 28.6819 -152.2355 48.4844 171.6821 -72.9986 -136.2712 -13.0735 102.2458 0.0895 179.9366 -174.8628 4.9842 -53.9194 -178.0642 66.9076 67.5634 -56.5814 -171.6096 -176.4585 59.3967 -55.6315 55.1587 -65.9583 177.3798 177.5689 56.452 -60.21 -66.6868 172.1962 55.5343 145.1343 -36.7365 -92.1893 85.94 22.313 -159.5578 179.2409 -0.7252 0.1187 -179.8475 -179.2689 0.8898 -0.1947 179.964 -172.5046 9.3989 7.6369 -170.4596 -0.0017 179.9564 179.9646 -0.0772 0.1501 -179.8603 179.9935 -0.0169 179.9547 -0.044 -0.0045 179.9968 179.9727 -0.0287 -0.0168 179.9818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9427 LenP2D= 31262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.40D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00390 0.00440 0.00600 0.00849 0.01079 0.01211 0.01650 0.01959 0.01985 0.02014 0.02052 0.02079 0.02102 0.02112 0.02127 0.02147 0.02179 0.02340 0.02749 0.03193 0.03290 0.03664 0.04037 0.04274 0.04533 0.04722 0.04911 0.05046 0.05322 0.05547 0.05642 0.05992 0.06101 0.06290 0.07843 0.08135 0.08283 0.08588 0.08778 0.09091 0.09265 0.09438 0.11487 0.11675 0.14571 0.15729 0.15849 0.15988 0.16017 0.16058 0.16119 0.16403 0.17616 0.18300 0.19682 0.21392 0.22029 0.22983 0.23183 0.24432 0.24802 0.25041 0.26709 0.26864 0.27414 0.27972 0.28511 0.28671 0.29407 0.30152 0.30718 0.31112 0.31351 0.32154 0.32330 0.32617 0.32647 0.32652 0.32722 0.32763 0.32812 0.32930 0.32961 0.33117 0.33622 0.34618 0.34804 0.34974 0.35093 0.35527 0.37261 0.41287 0.42156 0.45023 0.45607 0.46056 0.48333 0.49920 0.50908 0.56697 0.87048 RFO step: Lambda=-2.46947365D-08. 1 2 0.00064590 0.00000028 0.00000035 0.00000031 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 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 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 2.39936 2.65810 1.86954 2.94895 2.88465 2.92625 2.10362 2.93013 2.94323 2.90998 2.10039 2.09536 2.09286 2.86470 2.59274 2.92772 2.09413 2.08805 2.08859 2.10040 2.91639 2.09222 2.09554 2.89436 2.09863 2.08615 2.69034 2.67798 2.79234 2.07457 2.65868 2.07182 2.67145 2.06806 2.67176 2.06739 2.67022 2.07516 1.93549 1.94615 1.92178 1.88725 1.95406 1.85541 1.89620 1.88498 2.01345 1.86159 1.97124 1.86659 1.85728 2.01347 1.87653 1.90043 1.87515 1.93829 1.85197 2.02794 2.13122 2.12325 1.94877 1.89404 1.93842 1.90970 1.90758 1.86316 1.96668 1.92576 1.89112 1.93024 1.88171 1.86449 1.96279 1.91404 1.89533 1.92395 1.90067 1.86415 1.94432 1.91972 1.95636 1.87572 1.89698 1.86737 2.08554 2.15324 2.04274 2.15333 2.10677 2.02163 2.12728 2.12644 2.02825 2.13163 2.08758 2.06389 2.12533 2.09891 2.05880 2.08553 2.12094 2.07669 2.08937 2.09235 2.10146 2.04048 2.15108 2.09160 -3.13760 -0.00400 0.83503 -1.25636 3.02752 3.01513 0.92374 -1.07556 -1.19873 2.99307 0.99377 -0.75679 2.42657 -2.91876 0.26460 1.29626 -1.80355 -2.96188 1.17392 -0.85719 -0.78632 -2.93371 1.31837 1.25748 -0.88991 -2.92102 -0.95699 1.13515 -3.12988 1.26690 -2.92414 -0.90598 -2.95813 -0.86598 1.15217 0.99703 -1.10924 3.13107 -1.25100 2.92592 0.88304 2.99486 0.88859 -1.15429 -3.08814 0.11720 -0.90835 2.29699 1.13448 -1.94337 0.83801 3.00501 -1.24258 -2.34515 -0.17815 1.85744 0.09773 -3.10414 -2.99983 0.08149 -0.95863 -3.12315 1.12742 1.13848 -1.02605 -3.05866 -3.11027 1.00839 -1.02422 0.95991 -1.11808 3.08990 3.10173 1.02375 -1.05146 -1.14171 3.06349 0.98829 2.59303 -0.60075 -1.58612 1.50329 0.42906 -2.76472 -3.09783 0.02953 -0.01600 3.11136 3.09593 -0.02716 0.01663 -3.10646 -3.11461 0.07914 0.08455 -3.00489 0.00264 3.13764 -3.12490 0.01010 -0.00400 3.14083 3.11949 -0.01886 -3.13861 0.01069 0.00941 -3.12448 3.13976 -0.01005 -0.00509 3.12829 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 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-0.00003 0.00026 0.00030 0.00027 0.00033 0.00038 0.00035 0.00035 0.00039 0.00037 -0.00055 -0.00056 -0.00069 -0.00070 -0.00058 -0.00059 0.00009 0.00028 -0.00006 0.00013 -0.00001 -0.00018 0.00014 -0.00004 0.00053 0.00054 0.00041 0.00042 -0.00003 0.00009 -0.00021 -0.00010 -0.00012 -0.00003 0.00004 0.00014 0.00002 0.00005 -0.00010 -0.00007 0.00006 0.00003 -0.00003 -0.00007 -0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00005 0.00012 -0.00002 -0.00003 0.00003 0.00000 0.00001 0.00007 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00000 -0.00001 0.00005 -0.00001 0.00001 0.00000 0.00003 0.00008 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00004 0.00000 -0.00004 0.00007 0.00003 -0.00015 0.00010 -0.00005 -0.00010 0.00002 0.00007 0.00005 0.00003 -0.00003 -0.00004 0.00006 0.00009 0.00001 -0.00009 -0.00008 0.00001 0.00007 -0.00004 0.00006 0.00000 -0.00001 0.00003 -0.00003 -0.00005 0.00002 0.00013 -0.00001 -0.00005 -0.00005 -0.00001 0.00005 -0.00007 0.00002 0.00001 -0.00001 -0.00009 -0.00008 0.00005 0.00009 0.00003 0.00001 0.00009 -0.00010 -0.00001 0.00002 0.00000 -0.00002 0.00007 0.00003 -0.00010 -0.00001 0.00005 -0.00004 0.00003 -0.00006 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00006 -0.00004 -0.00001 0.00001 -0.00001 0.00027 0.00023 0.00013 0.00007 0.00017 0.00014 0.00008 0.00018 0.00027 0.00021 0.00031 -0.00017 -0.00020 -0.00014 -0.00017 -0.00018 -0.00021 0.00014 0.00008 0.00010 0.00013 0.00007 0.00009 0.00002 -0.00004 -0.00001 -0.00006 -0.00007 -0.00013 -0.00009 -0.00010 -0.00016 -0.00010 -0.00011 -0.00016 0.00008 0.00008 0.00009 0.00020 0.00020 0.00021 0.00010 0.00010 0.00010 0.00081 0.00120 0.00071 0.00110 0.00082 0.00121 0.00018 0.00015 0.00018 0.00021 0.00018 0.00021 -0.00020 -0.00008 -0.00023 -0.00011 -0.00015 -0.00014 -0.00005 -0.00011 -0.00010 -0.00001 -0.00014 -0.00013 -0.00004 0.00024 0.00023 0.00024 0.00032 0.00031 0.00032 0.00032 0.00032 0.00032 -0.00042 -0.00058 -0.00051 -0.00067 -0.00044 -0.00059 0.00027 0.00036 -0.00009 0.00000 -0.00018 -0.00032 0.00019 0.00006 0.00045 0.00060 0.00033 0.00048 -0.00004 0.00005 -0.00013 -0.00004 -0.00016 -0.00004 -0.00003 0.00009 0.00005 0.00008 -0.00005 -0.00001 0.00005 0.00001 -0.00006 -0.00010 2.39933 2.65809 1.86953 2.94896 2.88462 2.92627 2.10363 2.93010 2.94328 2.91010 2.10037 2.09532 2.09289 2.86470 2.59275 2.92779 2.09413 2.08804 2.08859 2.10040 2.91645 2.09223 2.09553 2.89441 2.09863 2.08616 2.69035 2.67801 2.79242 2.07458 2.65871 2.07181 2.67146 2.06804 2.67177 2.06740 2.67023 2.07516 1.93553 1.94615 1.92174 1.88732 1.95409 1.85526 1.89630 1.88493 2.01336 1.86161 1.97131 1.86663 1.85731 2.01345 1.87649 1.90049 1.87524 1.93830 1.85187 2.02786 2.13123 2.12331 1.94873 1.89410 1.93842 1.90969 1.90761 1.86313 1.96664 1.92578 1.89125 1.93023 1.88166 1.86444 1.96278 1.91410 1.89526 1.92397 1.90068 1.86414 1.94423 1.91965 1.95641 1.87582 1.89701 1.86738 2.08563 2.15315 2.04273 2.15335 2.10677 2.02162 2.12735 2.12647 2.02814 2.13162 2.08763 2.06385 2.12536 2.09885 2.05884 2.08555 2.12094 2.07668 2.08935 2.09241 2.10142 2.04047 2.15109 2.09159 -3.13733 -0.00377 0.83516 -1.25629 3.02769 3.01527 0.92382 -1.07538 -1.19846 2.99328 0.99407 -0.75696 2.42637 -2.91890 0.26443 1.29609 -1.80376 -2.96174 1.17399 -0.85709 -0.78619 -2.93364 1.31847 1.25750 -0.88995 -2.92103 -0.95706 1.13508 -3.13001 1.26681 -2.92424 -0.90614 -2.95823 -0.86609 1.15201 0.99711 -1.10916 3.13115 -1.25080 2.92611 0.88325 2.99496 0.88869 -1.15418 -3.08733 0.11839 -0.90763 2.29809 1.13530 -1.94216 0.83819 3.00516 -1.24240 -2.34494 -0.17798 1.85765 0.09752 -3.10421 -3.00006 0.08139 -0.95878 -3.12329 1.12738 1.13837 -1.02615 -3.05866 -3.11041 1.00826 -1.02426 0.96015 -1.11785 3.09014 3.10205 1.02406 -1.05115 -1.14138 3.06381 0.98861 2.59261 -0.60132 -1.58664 1.50262 0.42862 -2.76531 -3.09756 0.02990 -0.01609 3.11136 3.09574 -0.02747 0.01682 -3.10640 -3.11416 0.07974 0.08488 -3.00441 0.00260 3.13770 -3.12504 0.01006 -0.00416 3.14079 3.11947 -0.01878 -3.13856 0.01077 0.00936 -3.12449 3.13982 -0.01003 -0.00514 3.12819 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.003346 0.000646 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.045004e-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 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 17 17 13 18 36 5 6 9 19 5 7 11 20 21 22 8 12 8 23 24 25 26 10 27 28 13 29 30 14 15 13 31 16 32 17 33 18 34 18 35 1.2697 1.4066 0.9893 1.5605 1.5265 1.5485 1.1132 1.5506 1.5575 1.5399 1.1115 1.1088 1.1075 1.5159 1.372 1.5493 1.1082 1.1049 1.1052 1.1115 1.5433 1.1072 1.1089 1.5316 1.1105 1.1039 1.4237 1.4171 1.4776 1.0978 1.4069 1.0964 1.4137 1.0944 1.4138 1.094 1.413 1.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 5 5 5 6 6 9 5 5 5 7 7 11 3 3 3 4 4 21 3 3 8 4 4 4 8 8 23 6 6 6 7 7 25 3 3 3 10 10 27 9 9 9 13 13 29 4 4 14 6 6 13 1 1 10 11 11 16 11 11 17 14 14 18 15 15 18 2 2 16 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 36 6 9 19 9 19 19 7 11 20 11 20 20 4 21 22 21 22 22 8 12 12 8 23 24 23 24 24 7 25 26 25 26 26 10 27 28 27 28 28 13 29 30 29 30 30 14 15 15 13 31 31 10 12 12 16 32 32 17 33 33 18 34 34 18 35 35 16 17 17 110.8956 111.506 110.1102 108.1315 111.9592 106.3073 108.6443 108.0012 115.3623 106.6612 112.9439 106.9475 106.4145 115.3635 107.517 108.8868 107.4381 111.0561 106.1099 116.1925 122.1098 121.6531 111.6562 108.5205 111.0633 109.4177 109.2963 106.7512 112.6826 110.3377 108.353 110.5944 107.8142 106.8273 112.4596 109.6666 108.5942 110.2342 108.9005 106.8079 111.4013 109.992 112.0914 107.4711 108.6889 106.9926 119.4925 123.3718 117.0406 123.3766 120.7093 115.8311 121.884 121.836 116.21 122.1332 119.6097 118.2522 121.7726 120.2585 117.9607 119.4923 121.5209 118.9857 119.712 119.8831 120.4046 116.9109 123.2478 119.8397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 6 6 6 9 9 9 19 19 19 5 5 9 9 19 19 5 5 5 6 6 6 19 19 19 7 7 7 11 11 11 20 20 20 5 5 5 11 11 11 20 20 20 5 5 7 7 20 20 3 3 3 12 12 12 3 3 8 8 4 4 4 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 9 9 29 29 30 30 4 4 15 15 4 4 14 14 6 6 31 31 11 11 32 32 11 11 33 33 14 14 34 34 15 15 35 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 16 17 4 21 22 4 21 22 4 21 22 8 12 8 12 8 12 10 27 28 10 27 28 10 27 28 3 21 22 3 21 22 3 21 22 8 23 24 8 23 24 8 23 24 14 15 14 15 14 15 7 25 26 7 25 26 13 31 13 31 6 25 26 6 25 26 6 25 26 13 29 30 13 29 30 13 29 30 1 12 1 12 1 12 16 32 16 32 17 33 17 33 1 10 1 10 18 34 18 34 18 35 18 35 2 17 2 17 2 16 2 -179.7711 -0.229 47.8436 -71.9841 173.4643 172.7542 52.9265 -61.6251 -68.682 171.4903 56.9386 -43.3611 139.0324 -167.2329 15.1607 74.2704 -103.336 -169.7033 67.2604 -49.1134 -45.0528 -168.0891 75.5371 72.0482 -50.9882 -167.3619 -54.8316 65.0394 -179.3287 72.5881 -167.5409 -51.9091 -169.4882 -49.6172 66.0147 57.1256 -63.555 179.3969 -71.6768 167.6426 50.5945 171.593 50.9124 -66.1357 -176.9376 6.7148 -52.0444 131.608 65.0009 -111.3468 48.0146 172.1743 -71.1946 -134.3672 -10.2074 106.4236 5.5992 -177.8539 -171.8775 4.6693 -54.9253 -178.9435 64.5966 65.23 -58.7882 -175.2481 -178.2053 57.7765 -58.6834 54.9986 -64.0612 177.038 177.7162 58.6564 -60.2444 -65.4149 175.5253 56.6246 148.5696 -34.4202 -90.8781 86.1321 24.5832 -158.4066 -177.4926 1.692 -0.9168 178.2678 177.3835 -1.5561 0.9526 -177.9869 -178.4541 4.5341 4.8442 -172.1675 0.1515 179.7738 -179.0437 0.5785 -0.2292 179.9563 178.7337 -1.0807 -179.8291 0.6124 0.539 -179.0195 179.8952 -0.5756 -0.2914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:7,8,14,15,9,16,17,10,5,12,11,4,3,6,18,13,2,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,18.1/rA:36O1OCCCC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s3;s9;s4;s6;s1s10s12;s11;s11;s14;s15;s2s16s17;s3;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.562290 0.000000 4.172590 6.917880 0.000000 6.415514 5.673142 2.604421 0.000000 5.488676 6.531366 1.541278 1.539894 0.000000 3.579202 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3.742110 1.372018 3.710822 2.522584 2.868371 2.555085 5.157942 0.000000 1.269687 9.463586 2.999445 5.333306 4.362950 2.509287 4.984045 3.901738 2.540213 1.531629 6.116269 1.477643 0.000000 8.400524 3.697229 4.609950 2.560605 3.924914 4.779734 3.084993 3.798513 6.089417 7.096712 1.423669 6.096302 7.213043 0.000000 7.466843 3.755332 3.401057 2.603898 2.995310 4.234470 3.778468 4.030379 4.611695 5.641064 1.417126 5.522478 6.217115 2.422704 0.000000 9.381996 2.403675 5.631536 3.871973 5.088883 5.866202 4.434028 4.925147 7.078328 8.002537 2.477290 7.144922 8.201881 1.406913 2.817207 0.000000 8.550933 2.480837 4.686426 3.903507 4.408007 5.429541 4.948984 5.109996 5.845963 6.734914 2.473143 6.660187 7.335653 2.809580 1.413671 2.446146 0.000000 9.446400 1.406604 5.660604 4.398744 5.283102 6.140568 5.212555 5.485632 6.972267 7.840673 2.860300 7.390044 8.252866 2.436569 2.444424 1.413834 1.413017 0.000000 4.742218 6.179926 1.113186 2.935179 2.180734 2.126882 3.485799 2.914582 2.176972 2.905033 3.076042 3.108256 3.499922 4.343607 2.776696 5.137564 3.891213 4.948398 0.000000 7.389564 6.167231 3.537612 1.111480 2.151246 3.971440 2.161108 3.500159 4.684232 6.016661 2.138688 5.249352 6.203937 2.843061 3.223550 4.152234 4.426775 4.799617 3.933694 0.000000 5.525161 7.684841 2.169403 2.159663 1.108815 2.868389 2.753169 3.353490 2.695821 4.088328 3.520498 3.831027 4.391350 4.707874 4.061153 5.969578 5.473026 6.288811 3.077426 2.374861 0.000000 6.252770 6.503490 2.186469 2.205609 1.107496 3.495092 3.496832 3.974267 2.788136 4.268025 2.834073 4.626970 5.018566 4.209590 2.799642 5.203843 4.138406 5.174886 2.477882 2.539135 1.771304 0.000000 5.969422 7.604145 3.360155 2.179513 2.757599 2.843430 1.108164 2.184001 4.455986 5.388335 3.510723 3.770247 4.984209 4.045875 4.679868 5.432791 5.928071 6.240229 4.101064 2.411262 2.530928 3.775659 0.000000 6.967885 6.313629 4.037544 2.209909 3.493145 3.493535 1.104948 2.180043 5.454365 6.317905 2.783029 4.582707 5.939605 2.732065 4.128261 4.027059 5.089968 5.046965 4.357382 2.549230 3.763071 4.371162 1.776164 0.000000 4.912068 7.537871 3.519575 3.531978 3.957120 2.164306 2.196918 1.105234 4.691311 4.955496 4.185058 2.630655 4.106970 4.556920 5.081577 5.645059 6.082745 6.323136 3.904631 4.334285 4.170078 5.015048 2.522264 2.512370 0.000000 5.441593 5.877861 2.916761 2.823597 3.379622 2.143485 2.165483 1.111485 4.360992 4.779941 2.873304 3.140157 4.407346 3.316713 3.533747 4.217911 4.393047 4.681687 2.813222 3.839153 4.046812 4.225611 3.084436 2.478457 1.779940 0.000000 4.561097 8.112419 2.185781 4.322616 2.844873 3.491350 5.051506 4.754213 1.107156 2.188480 4.903726 3.931173 3.499833 6.313490 4.505386 7.186371 5.650377 6.901616 2.449437 4.951354 3.114255 2.633105 5.208089 6.100415 5.622769 5.044617 0.000000 3.805205 8.980307 2.173161 4.124601 2.680060 2.912229 4.436664 4.216305 1.108911 2.172588 5.182483 3.116606 2.819171 6.502750 5.266653 7.619838 6.589847 7.655998 3.078814 4.649143 2.353669 2.997416 4.242543 5.541467 4.875728 4.873834 1.779188 0.000000 2.957911 8.555034 2.855435 5.450027 4.324927 3.253570 5.633699 4.635658 2.187919 1.110550 5.819438 3.004801 2.144888 7.044303 5.424047 7.784446 6.342386 7.471053 2.750490 6.383969 4.729511 4.563957 5.934934 6.594512 5.215086 4.736846 2.521425 3.095362 0.000000 2.595891 9.993876 3.538456 6.100233 4.743364 3.950311 6.255680 5.464886 2.209504 1.103943 6.814105 3.445366 2.155960 8.117901 6.568350 9.028908 7.654596 8.820364 3.905060 6.855633 4.753572 4.958416 6.249775 7.314564 5.950639 5.874744 2.559846 2.517509 1.780054 0.000000 2.628738 9.148377 3.539998 4.967657 4.607123 2.150820 4.019514 2.751568 3.954397 3.533377 5.770615 1.097813 2.191403 6.522275 6.279959 7.566816 7.359841 7.939819 4.062007 5.833765 4.630762 5.572312 4.010249 4.715727 2.393766 3.383547 5.026095 4.099913 3.927780 4.323782 0.000000 8.624172 4.557097 5.050881 2.751059 4.277489 4.983484 2.850000 3.793142 6.543457 7.549857 2.184317 6.246729 7.487007 1.096360 3.423017 2.154459 3.905615 3.420269 4.983150 2.819220 4.859492 4.731082 3.677216 2.161837 4.357109 3.499871 6.894151 6.815998 7.613149 8.572236 6.534104 0.000000 6.929182 4.631427 2.872127 2.836332 2.618109 4.018686 4.094344 4.213909 3.819281 4.888336 2.183771 5.217963 5.678306 3.426332 1.094370 3.910974 2.155657 3.422616 2.213533 3.487480 3.683407 2.175795 4.855682 4.684464 5.309301 3.872945 3.543517 4.530116 4.674743 5.730370 6.108241 4.345820 0.000000 10.249793 2.597710 6.627022 4.747654 6.068584 6.726371 5.115374 5.639511 8.104551 8.998073 3.472476 7.968857 9.102282 2.187621 3.911099 1.094017 3.430836 2.166770 6.164546 4.924580 6.888625 6.234672 6.075675 4.507219 6.220097 4.925521 8.255919 8.616383 8.780428 10.042016 8.287671 2.498082 5.004637 0.000000 8.850758 2.749547 5.144569 4.781966 5.021485 6.026474 5.881953 5.911659 6.102180 6.900129 3.461197 7.170241 7.663719 3.907652 2.179734 3.444546 1.098125 2.184744 4.234466 5.321470 6.098229 4.592861 6.834471 6.114491 6.901022 5.180153 5.745718 6.931602 6.386099 7.741068 7.935243 5.003670 2.474013 4.340104 0.000000 10.746544 0.989320 7.149807 6.267690 6.940585 7.736664 7.132591 7.235408 8.297415 9.032753 4.739861 8.895245 9.593232 4.419502 3.948816 3.245168 2.547212 1.987448 6.266795 6.681044 7.994491 6.662416 8.171797 7.004649 8.062338 6.336515 8.060648 9.101520 8.477763 9.947124 9.479377 5.365725 4.649728 3.569748 2.393920 0.000000 0.9408192 0.1971337 0.1866252 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9405 LenP2D= 31070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.27D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 211 211 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -769.559988584744 -769.628855587364 -0.068867002620 -769.830568511296 -0.201712923933 -767.478883042045 2.351685469252 -769.628071151579 -2.149188109535 -769.896498582479 -0.268427430899 -769.909432434034 -0.012933851555 -769.910137708338 -0.000705274304 -769.910371028778 -0.000233320440 -769.910373493319 -0.000002464541 -769.910619299146 -0.000245805827 -769.910619162518 0.000000136628 -769.910619831310 -0.000000668792 -769.910620045844 -0.000000214534 -769.910620076129 -0.000000030284 -769.910620079155 -0.000000003026 -769.910620079279 -0.000000000125 -769.910620079347 -0.000000000068 -769.910620079361 -0.000000000014 -769.910620079 19 7.667864162944e+02 -4.339349636974e+03 1.529255284992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.43694168e+00 -2.98987190e-01 3.89850216e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.076874736 0.004806497 -0.029443869 -0.021674609 -0.011287322 -0.009435225 0.002617225 -0.009773714 0.003137398 -0.003389685 0.008481444 0.014201006 -0.003853512 0.000319220 0.005048863 -0.018202086 0.001335729 0.002155682 -0.002644719 0.011190452 0.000969513 -0.001692022 0.004660501 -0.011914509 -0.003617456 -0.003657969 0.003017667 0.004295132 -0.009998247 0.007167814 0.004790536 0.007963449 0.007386207 0.022608329 -0.001010732 -0.005806506 -0.062326151 -0.006594664 0.024103470 0.001335762 0.004628436 0.001940308 0.008297890 -0.008537820 -0.003367084 -0.001660523 -0.000289594 -0.001065424 0.000641818 0.002119194 0.001107431 -0.002319206 0.003546551 0.001288772 0.011181342 0.006117907 0.006404017 0.001641775 -0.004761611 -0.007872726 0.001810040 -0.000353866 -0.002401003 0.000405305 -0.000504327 -0.000231768 0.001528447 -0.000731452 0.000273692 -0.000151673 -0.000695516 0.000444582 0.001110497 -0.002673510 0.001571114 -0.000816287 0.000635634 0.002802008 -0.001409212 -0.000134334 0.000428680 -0.001083895 0.001476396 -0.001777523 -0.002819253 0.000707601 -0.001406182 0.000136366 0.002749317 -0.002847333 -0.000817384 0.004451846 -0.003356981 0.000811837 0.003401334 0.002477125 -0.007045432 0.000285120 -0.000365782 -0.003971640 0.000429299 -0.000208385 -0.000420951 -0.007715684 -0.004111660 -0.000171341 -0.000585565 -0.000313388 0.076874736 0.011676142 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -769.924886350819 -769.924921712797 -0.000035361978 -769.924921568700 0.000000144097 -769.924921842099 -0.000000273399 -769.924921896499 -0.000000054399 -769.924921907605 -0.000000011106 -769.924921908229 -0.000000000625 -769.924921908244 -0.000000000014 -769.924921908228 0.000000000016 -769.924921908 9 7.659770737964e+02 -4.308166556896e+03 1.514129993999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13255 0.85914 0.97663 0.86681 1.05735 1.25891 1.04433 0.24716 0.43814 0.35624 1.13231 0.85944 0.94876 0.89889 1.13687 1.04294 1.27371 0.39529 0.24468 0.50012 1.17429 0.81400 0.71995 0.60405 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0.10386 0.23004 1.17434 0.81409 0.74789 0.55427 0.91162 0.90247 0.81517 0.15292 0.06974 0.23164 1.17432 0.81411 0.74202 0.54474 0.88619 0.92173 0.82799 0.10436 0.16489 0.24430 1.17447 0.81404 0.77538 0.32575 0.78892 0.93268 0.80398 0.03553 -0.08828 0.15433 0.51200 0.23852 0.51376 0.25947 0.51330 0.26890 0.51502 0.27242 0.51364 0.27259 0.51673 0.26986 0.51344 0.25608 0.50658 0.25595 0.51413 0.27657 0.51225 0.27942 0.50694 0.26854 0.50919 0.24558 0.51096 0.23255 0.51754 0.25511 0.51941 0.24749 0.51150 0.23731 0.51368 0.26722 0.48485 0.16106 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.237258 -0.433015 -0.194315 -0.191280 -0.508370 0.517900 -0.440656 -0.598279 -0.435734 -0.529953 0.469590 -0.567102 0.184476 -0.368650 -0.382178 -0.374149 -0.424654 0.283192 0.249476 0.226771 0.217805 0.212566 0.213771 0.213405 0.230480 0.237477 0.209299 0.208330 0.224526 0.245233 0.256485 0.227341 0.233096 0.251190 0.219095 0.354089 0.00000 -1.65691488e+00 -3.78291053e-01 8.93532557e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2115 -0.9615 2.2711 4.8805 -145.7905 -90.9930 -109.3492 6.8009 10.2868 -0.6751 -30.4130 24.3846 6.0284 6.8009 10.2868 -0.6751 -186.7508 -18.5872 2.4823 -41.5769 -24.1262 59.5626 0.9356 4.5907 -9.4567 -13.5717 -7587.8682 -971.0579 -663.6463 215.2730 304.0187 101.6334 19.2433 -11.3759 5.3546 -933.3001 -1222.2483 -271.1245 -6.7526 33.3456 14.1657 0 -769.9249219 7.154E-9 1.844E-5 -22.6112854,18.1293207,4.4819647,5.0563272,7.6479628,-0.5019347 C01 [X(C16H18O2)] -1.6569149 -0.3782911 0.8935326 @ -0.000014324 -0.000030184 0.000023258 0.000000970 -0.000001845 -0.000004381 -0.000008975 0.000013233 0.000017663 0.000014643 0.000028717 0.000024094 -0.000008626 0.000025932 -0.000013864 0.000000969 -0.000003412 -0.000007369 0.000002332 0.000018481 -0.000003842 0.000027327 -0.000044629 -0.000027125 -0.000007034 -0.000000236 0.000030071 -0.000008854 -0.000030483 0.000020075 -0.000011311 -0.000002884 -0.000044257 -0.000009511 -0.000026323 0.000002285 0.000060591 -0.000012493 0.000021019 0.000012044 0.000020199 -0.000005263 -0.000002887 0.000003772 0.000026800 -0.000004360 0.000014766 -0.000010587 0.000002688 0.000001873 0.000000962 -0.000006859 -0.000006657 -0.000007243 0.000002761 0.000008848 -0.000008068 0.000001270 0.000019820 -0.000026556 -0.000000517 0.000001573 -0.000008817 -0.000013804 0.000021540 0.000019930 0.000010153 0.000007956 -0.000032519 0.000010722 -0.000003441 -0.000029987 0.000006846 -0.000022506 -0.000024183 0.000000970 -0.000005797 -0.000011763 -0.000008785 0.000009380 0.000033302 -0.000015630 0.000013200 0.000011162 -0.000011353 -0.000020540 0.000040602 -0.000005617 -0.000014327 0.000030631 0.000009821 -0.000031768 -0.000013733 0.000007456 0.000005866 -0.000038615 -0.000011853 0.000021131 0.000012796 0.000004186 0.000003713 -0.000028722 -0.000015983 0.000006595 0.000019678 -0.000009465 0.000010933 0.000012566 224.1699999999999 AuxInfo=1/0/N:7,8,14,15,9,16,17,10,5,12,11,4,3,6,18,13,2,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,18.1/rA:36O1OCCCC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s3;s9;s4;s6;s1s10s12;s11;s11;s14;s15;s2s16s17;s3;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000251527 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:7,8,14,15,9,16,17,10,5,12,11,4,3,6,18,13,2,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,18.1/rA:36O1OCCCC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s3;s9;s4;s6;s1s10s12;s11;s11;s14;s15;s2s16s17;s3;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2082.inp" -scrdir="/scratch/" chk=000251527-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000251527 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000070 0.000022 0.008893 0.002412 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.851312e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1258.1345421984 216 504 216 65 65 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 36 36 36 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 0 224.1699999999999 AuxInfo=1/0/N:7,8,14,15,9,16,17,10,5,12,11,4,3,6,18,13,2,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,18.1/rA:36O1OCCCC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s3;s9;s4;s6;s1s10s12;s11;s11;s14;s15;s2s16s17;s3;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.626453 0.000000 4.267211 6.974229 0.000000 6.543894 5.802925 2.629149 0.000000 5.595402 6.668002 1.560519 1.550556 0.000000 3.656477 7.434632 1.526490 3.010237 2.551853 0.000000 6.061690 6.563125 3.011346 1.557489 2.514484 2.551413 0.000000 4.923383 6.763799 2.582832 2.570413 2.957474 1.515933 1.549285 0.000000 3.676704 8.241649 1.548506 3.965018 2.548486 2.548705 4.375014 3.927111 0.000000 2.452013 9.027987 2.570129 5.177044 3.930365 2.919550 5.284996 4.421764 1.543289 0.000000 7.351786 4.265531 3.322161 1.539897 2.611705 3.794790 2.582048 3.201685 4.739936 5.832444 0.000000 2.403087 8.633254 2.537539 4.347912 3.742110 1.372018 3.710822 2.522585 2.868372 2.555085 5.157943 0.000000 1.269687 9.463585 2.999445 5.333307 4.362949 2.509286 4.984045 3.901738 2.540214 1.531630 6.116269 1.477643 0.000000 8.400525 3.697229 4.609950 2.560605 3.924915 4.779735 3.084993 3.798513 6.089418 7.096712 1.423669 6.096302 7.213044 0.000000 7.466843 3.755331 3.401058 2.603899 2.995311 4.234471 3.778468 4.030379 4.611696 5.641064 1.417126 5.522479 6.217115 2.422705 0.000000 9.381997 2.403674 5.631536 3.871973 5.088884 5.866203 4.434028 4.925147 7.078329 8.002537 2.477290 7.144922 8.201881 1.406914 2.817208 0.000000 8.550934 2.480836 4.686426 3.903507 4.408008 5.429542 4.948984 5.109995 5.845964 6.734914 2.473143 6.660187 7.335653 2.809580 1.413670 2.446145 0.000000 9.446400 1.406604 5.660604 4.398744 5.283103 6.140568 5.212555 5.485632 6.972267 7.840672 2.860299 7.390044 8.252866 2.436568 2.444424 1.413833 1.413017 0.000000 4.742218 6.179926 1.113186 2.935180 2.180735 2.126882 3.485799 2.914582 2.176972 2.905032 3.076043 3.108257 3.499922 4.343607 2.776697 5.137565 3.891213 4.948398 0.000000 7.389564 6.167230 3.537612 1.111480 2.151246 3.971440 2.161108 3.500159 4.684233 6.016660 2.138689 5.249352 6.203937 2.843061 3.223551 4.152234 4.426775 4.799617 3.933694 0.000000 5.525161 7.684841 2.169403 2.159664 1.108815 2.868389 2.753168 3.353490 2.695821 4.088327 3.520499 3.831027 4.391349 4.707874 4.061154 5.969579 5.473027 6.288812 3.077427 2.374862 0.000000 6.252770 6.503490 2.186469 2.205609 1.107496 3.495092 3.496832 3.974267 2.788136 4.268024 2.834074 4.626970 5.018566 4.209591 2.799643 5.203843 4.138406 5.174886 2.477882 2.539135 1.771304 0.000000 5.969423 7.604145 3.360155 2.179513 2.757599 2.843430 1.108165 2.184002 4.455987 5.388334 3.510724 3.770247 4.984208 4.045875 4.679868 5.432792 5.928071 6.240230 4.101065 2.411262 2.530927 3.775660 0.000000 6.967886 6.313628 4.037544 2.209909 3.493145 3.493536 1.104949 2.180043 5.454366 6.317905 2.783029 4.582708 5.939605 2.732065 4.128262 4.027059 5.089969 5.046965 4.357383 2.549230 3.763071 4.371163 1.776165 0.000000 4.912068 7.537871 3.519575 3.531979 3.957121 2.164306 2.196918 1.105235 4.691312 4.955496 4.185059 2.630655 4.106970 4.556921 5.081578 5.645061 6.082745 6.323136 3.904632 4.334285 4.170078 5.015049 2.522265 2.512371 0.000000 5.441593 5.877861 2.916761 2.823597 3.379622 2.143485 2.165483 1.111485 4.360993 4.779941 2.873304 3.140157 4.407345 3.316713 3.533747 4.217911 4.393046 4.681687 2.813223 3.839152 4.046812 4.225611 3.084436 2.478458 1.779940 0.000000 4.561097 8.112419 2.185782 4.322617 2.844874 3.491350 5.051506 4.754213 1.107155 2.188479 4.903727 3.931174 3.499834 6.313490 4.505387 7.186372 5.650377 6.901617 2.449437 4.951354 3.114255 2.633105 5.208089 6.100416 5.622769 5.044617 0.000000 3.805205 8.980307 2.173161 4.124601 2.680060 2.912228 4.436664 4.216304 1.108911 2.172587 5.182483 3.116606 2.819171 6.502750 5.266653 7.619838 6.589846 7.655998 3.078814 4.649143 2.353669 2.997416 4.242542 5.541467 4.875728 4.873834 1.779189 0.000000 2.957911 8.555033 2.855435 5.450027 4.324927 3.253570 5.633699 4.635658 2.187919 1.110550 5.819438 3.004802 2.144888 7.044303 5.424047 7.784447 6.342386 7.471053 2.750490 6.383969 4.729510 4.563956 5.934934 6.594512 5.215087 4.736845 2.521424 3.095362 0.000000 2.595891 9.993875 3.538456 6.100233 4.743364 3.950310 6.255680 5.464886 2.209504 1.103943 6.814106 3.445366 2.155961 8.117901 6.568350 9.028908 7.654596 8.820363 3.905059 6.855633 4.753571 4.958415 6.249774 7.314565 5.950639 5.874744 2.559846 2.517508 1.780054 0.000000 2.628738 9.148377 3.539997 4.967657 4.607123 2.150820 4.019514 2.751569 3.954397 3.533376 5.770615 1.097812 2.191402 6.522275 6.279960 7.566817 7.359841 7.939819 4.062007 5.833764 4.630761 5.572312 4.010249 4.715727 2.393766 3.383547 5.026095 4.099912 3.927780 4.323781 0.000000 8.624172 4.557097 5.050881 2.751059 4.277489 4.983485 2.850000 3.793142 6.543457 7.549857 2.184317 6.246730 7.487007 1.096361 3.423017 2.154460 3.905615 3.420269 4.983151 2.819220 4.859492 4.731082 3.677216 2.161837 4.357109 3.499871 6.894152 6.815997 7.613149 8.572236 6.534104 0.000000 6.929182 4.631426 2.872127 2.836332 2.618109 4.018685 4.094343 4.213908 3.819281 4.888335 2.183771 5.217963 5.678305 3.426333 1.094370 3.910974 2.155657 3.422616 2.213533 3.487480 3.683407 2.175795 4.855682 4.684464 5.309301 3.872944 3.543517 4.530116 4.674742 5.730369 6.108241 4.345821 0.000000 10.249793 2.597709 6.627022 4.747654 6.068584 6.726371 5.115373 5.639511 8.104551 8.998073 3.472475 7.968857 9.102281 2.187620 3.911099 1.094017 3.430836 2.166769 6.164546 4.924580 6.888625 6.234672 6.075675 4.507219 6.220098 4.925521 8.255920 8.616382 8.780428 10.042016 8.287671 2.498082 5.004636 0.000000 8.850759 2.749547 5.144569 4.781967 5.021486 6.026474 5.881953 5.911659 6.102181 6.900129 3.461197 7.170241 7.663720 3.907652 2.179734 3.444546 1.098126 2.184745 4.234466 5.321470 6.098230 4.592861 6.834471 6.114492 6.901023 5.180153 5.745718 6.931602 6.386099 7.741068 7.935243 5.003671 2.474013 4.340104 0.000000 10.746544 0.989320 7.149807 6.267690 6.940585 7.736664 7.132590 7.235408 8.297415 9.032753 4.739860 8.895245 9.593232 4.419501 3.948815 3.245167 2.547212 1.987448 6.266795 6.681044 7.994491 6.662416 8.171797 7.004649 8.062339 6.336515 8.060648 9.101520 8.477762 9.947123 9.479377 5.365725 4.649728 3.569748 2.393920 0.000000 C16H18O2 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 0 224.1699999999999 AuxInfo=1/0/N:7,8,14,15,9,16,17,10,5,12,11,4,3,6,18,13,2,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,18.1/rA:36O1OCCCC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s3;s9;s4;s6;s1s10s12;s11;s11;s14;s15;s2s16s17;s3;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9408193 0.1971337 0.1866252 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= 10440 NPrTT= 53082 LenC2= 9405 LenP2D= 31070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.27D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 211 211 211 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -769.589997715867 -769.706590505423 -0.116592789557 -769.796129656621 -0.089539151198 -767.312936216627 2.483193439994 -769.630106679760 -2.317170463133 -769.914074040052 -0.283967360293 -769.923265808458 -0.009191768406 -769.924730546309 -0.001464737851 -769.925308400899 -0.000577854590 -769.925312105783 -0.000003704885 -769.924939358583 0.000372747200 -769.924940390263 -0.000001031679 -769.924940360674 0.000000029588 -769.924941312965 -0.000000952291 -769.924941337673 -0.000000024708 -769.924941340935 -0.000000003262 -769.924941341609 -0.000000000675 -769.924941341678 -0.000000000068 -769.924941341684 -0.000000000006 -769.924941342 19 7.659769863274e+02 -4.308166393750e+03 1.514129923883e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754402. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.82D-15 1.00D-09 XBig12= 4.69D+02 1.38D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.82D-15 1.00D-09 XBig12= 1.91D+02 3.10D+00. 108 vectors produced by pass 2 Test12= 9.82D-15 1.00D-09 XBig12= 4.46D-01 5.27D-02. 108 vectors produced by pass 3 Test12= 9.82D-15 1.00D-09 XBig12= 2.01D-04 8.76D-04. 63 vectors produced by pass 4 Test12= 9.82D-15 1.00D-09 XBig12= 1.45D-08 8.21D-06. 5 vectors produced by pass 5 Test12= 9.82D-15 1.00D-09 XBig12= 2.30D-12 2.39D-07. 3 vectors produced by pass 6 Test12= 9.82D-15 1.00D-09 XBig12= 1.70D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 503 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.327 -1.583 163.911 6.466 -3.265 123.587 426.497 -3.670 312.232 13.633 -1.948 218.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2802.600S Fri Feb 9 04:51:33 2018 -18.79876 -18.73711 -9.97424 -9.97360 -9.93210 -9.92018 -9.91954 -9.91806 -9.91703 -9.91529 -9.91258 -9.91063 -9.90774 -9.90745 -9.90667 -9.90569 -9.90071 -9.90004 -0.97601 -0.92888 -0.79421 -0.77915 -0.73682 -0.71061 -0.68773 -0.68104 -0.66644 -0.64066 -0.58216 -0.57311 -0.56036 -0.55099 -0.52844 -0.50164 -0.49632 -0.46741 -0.44070 -0.43753 -0.42517 -0.41154 -0.40764 -0.39287 -0.38821 -0.38658 -0.38288 -0.37812 -0.36293 -0.35736 -0.35062 -0.34300 -0.34113 -0.32988 -0.32755 -0.31791 -0.31062 -0.29985 -0.29704 -0.29443 -0.28956 -0.27794 -0.27083 -0.23568 -0.22666 -0.19960 -0.18467 -0.08285 -0.04828 -0.03374 0.01688 0.02605 0.06766 0.07256 0.08797 0.09373 0.09822 0.10120 0.10824 0.11623 0.12437 0.12695 0.13459 0.14033 0.14458 0.14924 0.15196 0.16321 0.16809 0.17025 0.17291 0.17692 0.18079 0.18509 0.19017 0.19162 0.20226 0.21005 0.21715 0.22467 0.22648 0.23459 0.25686 0.26169 0.26860 0.27569 0.28020 0.28610 0.29128 0.29639 0.30364 0.31282 0.32459 0.33079 0.33225 0.34230 0.34548 0.35316 0.35726 0.36671 0.37110 0.37735 0.38001 0.38642 0.39477 0.40144 0.40895 0.41226 0.42153 0.42260 0.43769 0.44262 0.45314 0.46140 0.46817 0.47107 0.48674 0.49459 0.50134 0.50713 0.51357 0.52975 0.53330 0.54302 0.55530 0.56543 0.58461 0.61002 0.61362 0.62196 0.63914 0.65425 0.68123 0.69414 0.69941 0.70979 0.71631 0.73614 0.76256 0.77662 0.80547 0.81953 0.84432 0.85609 0.87059 0.87881 0.90158 0.90416 0.91333 0.93438 0.95659 0.96092 0.96954 1.00194 1.00899 1.02714 1.03169 1.04646 1.05799 1.06491 1.08631 1.11804 1.13624 1.13873 1.14931 1.18266 1.20797 1.22239 1.23520 1.26909 1.29785 1.30867 1.34234 1.38073 1.42554 1.44740 1.49133 1.53362 1.70317 1.71639 22.30458 22.38373 22.51795 22.53735 22.56825 22.58452 22.59179 22.62767 22.64477 22.66031 22.66934 22.69742 22.70090 22.71085 22.74170 22.77768 41.51238 41.56826 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.237256 -0.433010 -0.194273 -0.191292 -0.508383 0.517847 -0.440619 -0.598279 -0.435718 -0.529974 0.469591 -0.567104 0.184476 -0.368641 -0.382195 -0.374146 -0.424648 0.283180 0.249472 0.226763 0.217816 0.212574 0.213768 0.213397 0.230479 0.237482 0.209298 0.208326 0.224529 0.245236 0.256485 0.227348 0.233096 0.251190 0.219095 0.354091 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 O O C C C C C C C C C C C C C C C C -0.237256 -0.078920 0.055199 0.035471 -0.077993 0.517847 -0.013454 -0.130319 -0.018094 -0.060208 0.469591 -0.310619 0.184476 -0.141292 -0.149099 -0.122956 -0.205552 0.283180 0.00000 -1.65110966e+00 -3.61580984e-01 9.11051923e-01 2.38327203e+02 -1.58264710e+00 1.63910967e+02 6.46626114e+00 -3.26499949e+00 1.23586911e+02 -20.8392 -12.8097 -1.4343 -0.0009 -0.0008 -0.0006 19.5047 34.4081 67.9240 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1111 34.2042 67.8618 76.2179 137.3944 171.3693 187.4379 221.4498 260.3917 286.9587 314.1895 340.2159 354.9877 363.8190 389.1413 410.1480 421.7801 441.8529 469.0036 481.4384 491.4512 520.2921 527.2672 613.1091 635.7981 653.3792 657.9430 701.1471 727.7507 769.6101 775.9392 805.9708 813.9403 836.7294 849.1967 858.4032 887.4975 906.6776 917.4686 929.5325 961.1966 971.4318 986.9998 1002.9958 1018.5391 1047.1542 1061.4170 1083.3950 1099.2003 1121.0758 1124.8465 1144.1295 1147.6385 1157.8011 1177.0037 1185.8544 1188.5982 1205.1916 1229.4840 1251.6924 1260.8230 1268.4664 1283.6462 1295.0791 1308.7239 1319.2868 1321.3703 1324.4126 1343.7858 1349.1457 1353.6528 1368.3229 1385.4298 1422.6421 1441.8329 1452.1097 1463.4765 1472.6076 1482.2816 1507.4427 1584.9345 1593.8205 1627.6544 1630.0718 2933.0243 2947.3107 2954.3404 2970.3097 2974.7395 2980.7810 2993.1320 3027.8993 3037.3122 3042.8808 3052.1253 3067.1586 3111.4411 3123.1266 3128.3687 3152.2120 3168.7191 3581.6226 4.8259 4.5556 4.0570 5.2007 5.5548 3.3007 3.1352 3.4381 3.3746 4.9091 2.4575 2.4101 1.1158 3.3536 3.7927 3.1251 4.3193 3.1409 3.9363 3.2648 3.2985 2.5576 2.6619 3.4410 5.9417 4.4707 3.3789 3.1097 2.7343 2.6278 2.0820 1.7586 2.5390 1.7178 2.5369 1.8993 1.8733 2.0738 1.6491 1.3826 1.3693 2.2718 1.8637 2.8921 2.0610 2.0505 2.1860 1.8777 1.7701 1.5907 1.9275 1.3538 1.2528 1.6515 1.6512 1.4405 1.2536 1.3828 1.3724 2.2577 1.3536 1.8509 1.3549 1.5498 1.5564 1.5703 1.4309 1.4738 1.5939 1.4379 1.5298 1.8355 4.3554 3.1414 1.0832 1.0905 1.0879 1.0889 1.0899 2.5976 9.8518 6.3970 6.3792 7.7345 1.0790 1.0799 1.0656 1.0673 1.0604 1.0612 1.0646 1.1014 1.1009 1.0939 1.1004 1.0950 1.0891 1.0914 1.0885 1.0933 1.0954 1.0660 0.0010 0.0031 0.0110 0.0178 0.0618 0.0571 0.0649 0.0993 0.1348 0.2382 0.1429 0.1644 0.0828 0.2615 0.3384 0.3097 0.4527 0.3613 0.5101 0.4458 0.4694 0.4079 0.4360 0.7621 1.4151 1.1245 0.8618 0.9007 0.8532 0.9170 0.7386 0.6731 0.9911 0.7086 1.0779 0.8246 0.8693 1.0044 0.8179 0.7038 0.7454 1.2631 1.0697 1.7142 1.2597 1.3248 1.4510 1.2985 1.2601 1.1779 1.4369 1.0441 0.9722 1.3044 1.3478 1.1935 1.0435 1.1833 1.2223 2.0841 1.2678 1.7547 1.3154 1.5315 1.5706 1.6103 1.4720 1.5231 1.6958 1.5420 1.6515 2.0248 4.9255 3.7459 1.3267 1.3548 1.3727 1.3913 1.4108 3.4778 14.5811 9.5743 9.9572 12.1087 5.4687 5.5269 5.4796 5.5482 5.5289 5.5552 5.6193 5.9493 5.9840 5.9674 6.0397 6.0692 6.2122 6.2719 6.2767 6.4007 6.4802 8.0571 1.5395 1.5741 1.8237 2.3121 0.5100 2.3284 1.3386 0.9635 1.0071 0.6796 1.2678 2.3551 143.4461 3.2052 13.1815 0.5850 8.1804 2.1058 3.9996 5.1352 2.8375 5.2612 21.1134 5.4786 0.2800 2.6102 13.9765 0.8442 5.1662 9.4981 2.2697 26.0061 11.7436 47.7699 5.3114 13.2096 6.9453 8.5438 20.7298 0.2063 0.5351 1.8324 7.8736 4.9248 1.5049 7.7277 0.4603 4.6608 43.5272 33.8707 1.4382 179.3803 28.1714 18.4821 2.3972 16.8061 6.0664 21.1209 3.5909 18.6069 24.7799 43.2300 3.3159 2.9532 9.1546 10.9141 4.3758 5.9913 11.7625 2.6178 26.4370 7.5947 11.9394 5.1140 14.2200 14.2613 0.5606 22.9944 24.3285 105.1846 182.0587 12.4479 45.4211 177.8554 7.9833 14.6974 9.9675 10.8025 8.8205 70.8401 62.8126 10.7234 59.7333 36.1219 47.9905 23.6752 22.4459 9.2048 14.2052 20.1706 5.5822 41.2452 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.11 0.08 0.12 -0.13 0.07 0.09 0.04 -0.04 -0.03 0.00 -0.03 -0.08 -0.01 -0.04 -0.06 0.04 -0.05 -0.04 -0.01 -0.07 -0.13 0.01 -0.11 -0.10 0.05 0.02 0.03 0.11 0.04 0.08 -0.03 -0.02 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