Gaussian 09 GINC-KIMIK2032 CBGUSER 000249237 EM64L-G09RevD.01 3-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 248.19139999999987 0 1 AuxInfo=1/0/N:19,20,13,14,17,18,11,12,7,8,15,16,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:40O1O1CCC3C3CCC3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6s9;s5;s6;s9;s10;s1s7;s2s8;s11s15;s12s16;s13;s14;s3;s4;s7;s7;s8;s8;s11;s12;s13;s13;s14;s14;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13137.inp" -scrdir="/scratch/" chk=000249237.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 000249237 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 17 18 19 19 19 20 20 20 15 16 4 5 7 21 6 8 22 9 11 10 12 15 23 24 16 25 26 10 13 14 17 27 18 28 19 29 30 20 31 32 17 18 33 34 35 36 37 38 39 40 1.211 1.211 1.5526 1.5161 1.5388 1.124 1.5161 1.5388 1.124 1.3577 1.4682 1.3577 1.4682 1.5149 1.1102 1.1112 1.5149 1.1102 1.1112 1.4771 1.5088 1.5088 1.3399 1.0984 1.3399 1.0984 1.5283 1.1121 1.1114 1.5283 1.1121 1.1114 1.4821 1.4821 1.0902 1.0902 1.0959 1.0973 1.0969 1.0959 1.0973 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 3 3 3 6 6 8 3 3 9 4 4 10 3 3 3 15 15 23 4 4 4 16 16 25 5 5 10 6 6 9 5 5 17 6 6 18 9 9 9 19 19 29 10 10 10 20 20 31 1 1 7 2 2 8 11 11 15 12 12 16 13 13 13 35 35 36 14 14 14 38 38 39 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 7 21 7 21 21 6 8 22 8 22 22 9 11 11 10 12 12 15 23 24 23 24 24 16 25 26 25 26 26 10 13 13 9 14 14 17 27 27 18 28 28 19 29 30 29 30 30 20 31 32 31 32 32 7 17 17 8 18 18 15 33 33 16 34 34 35 36 37 36 37 37 38 39 40 39 40 40 112.2219 109.0962 108.7635 112.0105 106.2699 108.3292 112.2219 109.0961 108.7635 112.0105 106.27 108.3291 121.2948 116.4696 122.0999 121.2949 116.4696 122.0998 112.8699 110.4459 110.6083 109.5223 107.8407 105.2425 112.87 110.4458 110.6083 109.5222 107.8407 105.2425 120.2375 121.4825 118.2586 120.2375 121.4825 118.2587 123.7302 115.9662 120.2929 123.7302 115.9661 120.293 110.6709 110.752 110.943 109.7371 109.9086 104.669 110.6708 110.752 110.943 109.7372 109.9086 104.6691 121.9412 122.843 115.1899 121.9412 122.8428 115.19 121.7376 122.9752 115.2865 121.7375 122.9751 115.2866 111.2627 111.4885 111.6346 107.588 107.6171 107.023 111.2628 111.4885 111.6346 107.5881 107.6171 107.023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 7 21 21 21 4 4 7 7 21 21 4 4 4 5 5 5 21 21 21 3 3 8 8 22 22 3 3 3 6 6 6 22 22 22 3 3 11 11 3 3 9 9 4 4 12 12 4 4 10 10 3 3 23 23 24 24 4 4 25 25 26 26 5 5 13 13 5 5 5 10 10 10 6 6 6 9 9 9 5 5 27 27 6 6 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 1 1 7 7 2 2 8 8 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 6 8 22 6 8 22 6 8 22 9 11 9 11 9 11 15 23 24 15 23 24 15 23 24 10 12 10 12 10 12 16 25 26 16 25 26 16 25 26 10 13 10 13 17 27 17 27 9 14 9 14 18 28 18 28 1 17 1 17 1 17 2 18 2 18 2 18 6 14 6 14 19 29 30 19 29 30 20 31 32 20 31 32 15 33 15 33 16 34 16 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 11 33 11 33 12 34 12 34 39.5782 164.3186 -77.7068 164.3187 -70.9409 47.0337 -77.7067 47.0337 165.0083 -27.7107 156.439 -150.8265 33.3232 91.0531 -84.7972 -173.8572 63.1648 -52.9362 -48.9931 -171.9711 71.9279 67.8954 -55.0826 -171.1835 -27.7103 156.4395 -150.8261 33.3237 91.0535 -84.7967 -173.8571 63.1649 -52.9361 -48.993 -171.9711 71.928 67.8956 -55.0825 -171.1834 0.0732 178.3601 175.6876 -6.0255 -8.2164 170.5905 175.9696 -5.2235 0.0727 178.3598 175.6872 -6.0258 -8.217 170.5899 175.9689 -5.2242 -141.64 40.1635 -18.1494 163.6541 95.8763 -82.3202 -141.6411 40.163 -18.1505 163.6536 95.8752 -82.3208 15.3574 -162.9842 -162.9841 18.6744 -90.5168 31.417 147.2008 87.8029 -150.2632 -34.4795 -90.5166 31.4172 147.2011 87.8033 -150.2629 -34.479 -1.8446 177.8219 179.3977 -0.9358 -1.8444 177.822 179.3979 -0.9357 -179.0541 60.8362 -58.808 58.4184 -61.6914 178.6644 -56.1689 -176.2787 64.0771 -179.0539 60.8363 -58.8079 58.4186 -61.6912 178.6647 -56.1688 -176.2786 64.0772 166.9611 -12.7294 -14.8604 165.449 166.9622 -12.7283 -14.86 165.4495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11773 LenP2D= 38334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.06D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00358 0.00392 0.00404 0.00616 0.00650 0.00751 0.00844 0.01029 0.01161 0.01317 0.01459 0.01650 0.01658 0.01806 0.01819 0.01857 0.01970 0.02163 0.02227 0.02881 0.03297 0.03388 0.03663 0.03845 0.04101 0.04274 0.04795 0.04824 0.05445 0.05459 0.05510 0.05516 0.05519 0.05543 0.05574 0.05593 0.05890 0.06275 0.09297 0.09325 0.09747 0.09779 0.10385 0.10749 0.12828 0.12994 0.14754 0.15526 0.15988 0.15998 0.16000 0.16000 0.16000 0.16001 0.16011 0.16076 0.16143 0.16674 0.18577 0.21313 0.21675 0.21873 0.22270 0.22382 0.22582 0.22585 0.24788 0.24851 0.24937 0.24998 0.26611 0.27545 0.27708 0.28248 0.29055 0.29438 0.29585 0.30177 0.30395 0.31163 0.31231 0.31473 0.31570 0.32034 0.32330 0.32378 0.32456 0.32470 0.32541 0.32575 0.32576 0.33016 0.33651 0.33654 0.33857 0.33981 0.34006 0.34030 0.34082 0.34100 0.34142 0.34585 0.34787 0.34797 0.35221 0.35678 0.50622 0.50935 0.53965 0.54863 0.61913 0.88873 0.99467 RFO step: Lambda=-7.55342465D-08. 1 2 0.00123598 0.00000089 0.00000277 0.00000271 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.40199 2.40199 2.92964 2.89347 2.93311 2.10893 2.89344 2.93311 2.10893 2.64941 2.74187 2.64940 2.74187 2.88900 2.08299 2.10152 2.88899 2.08299 2.10152 2.78568 2.88779 2.88779 2.61196 2.07007 2.61196 2.07007 2.93627 2.08293 2.08577 2.93626 2.08294 2.08576 2.77685 2.77685 2.07108 2.07108 2.08835 2.08760 2.08886 2.08835 2.08760 2.08886 1.94391 1.92803 1.87796 1.97180 1.85673 1.88045 1.94390 1.92802 1.87793 1.97184 1.85674 1.88046 2.09282 2.04563 2.13838 2.09280 2.04567 2.13835 2.00426 1.94285 1.89792 1.88214 1.86532 1.86497 2.00430 1.94286 1.89791 1.88211 1.86531 1.86496 2.09797 2.11536 2.06976 2.09798 2.11531 2.06980 2.16336 2.06784 2.05129 2.16337 2.06783 2.05129 1.95665 1.93717 1.92501 1.89992 1.90513 1.83579 1.95668 1.93713 1.92500 1.89994 1.90512 1.83578 2.12587 2.13593 2.01978 2.12586 2.13593 2.01979 2.12815 2.11553 2.03937 2.12814 2.11553 2.03937 1.93360 1.93266 1.94406 1.88933 1.88561 1.87642 1.93360 1.93266 1.94407 1.88933 1.88561 1.87641 0.81770 3.02398 -1.21084 3.02395 -1.05295 0.99541 -1.21086 0.99543 3.04379 -0.59081 2.66870 -2.77280 0.48671 1.45070 -1.57298 -2.93890 1.19954 -0.85047 -0.74832 -2.89306 1.34011 1.29745 -0.84730 -2.89731 -0.59106 2.66844 -2.77306 0.48644 1.45042 -1.57327 -2.93866 1.19978 -0.85022 -0.74808 -2.89283 1.34036 1.29772 -0.84703 -2.89703 0.06412 -3.09255 3.08131 -0.07537 -0.06299 3.03737 -3.08335 0.01701 0.06438 -3.09230 3.08158 -0.07509 -0.06287 3.03755 -3.08324 0.01718 -2.60432 0.59679 -0.42733 2.77378 1.57243 -1.50965 -2.60441 0.59673 -0.42739 2.77375 1.57233 -1.50972 0.22432 -2.90258 -2.90258 0.25371 -1.65978 0.46906 2.49655 1.46697 -2.68738 -0.65989 -1.65953 0.46933 2.49679 1.46722 -2.68711 -0.65965 -0.11256 3.04734 3.06990 -0.05338 -0.11249 3.04739 3.06991 -0.05340 -3.11249 1.07414 -1.01305 1.02073 -1.07583 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-0.00027 -0.00009 -0.00005 -0.00009 -0.00015 -0.00012 -0.00015 -0.00015 -0.00012 -0.00015 -0.00008 -0.00005 -0.00008 -0.00015 -0.00012 -0.00015 -0.00015 -0.00012 -0.00015 -0.00153 -0.00107 -0.00180 -0.00133 -0.00157 -0.00110 -0.00177 -0.00131 2.40198 2.40198 2.92967 2.89352 2.93310 2.10895 2.89349 2.93311 2.10895 2.64940 2.74193 2.64939 2.74193 2.88894 2.08295 2.10148 2.88894 2.08295 2.10148 2.78561 2.88772 2.88772 2.61196 2.07006 2.61195 2.07006 2.93626 2.08293 2.08578 2.93626 2.08293 2.08577 2.77685 2.77685 2.07105 2.07105 2.08831 2.08757 2.08881 2.08832 2.08757 2.08881 1.94376 1.92809 1.87790 1.97163 1.85693 1.88061 1.94374 1.92808 1.87788 1.97167 1.85693 1.88061 2.09278 2.04564 2.13841 2.09276 2.04569 2.13838 2.00384 1.94296 1.89776 1.88232 1.86545 1.86518 2.00389 1.94296 1.89776 1.88230 1.86544 1.86516 2.09794 2.11553 2.06962 2.09795 2.11548 2.06966 2.16332 2.06788 2.05129 2.16332 2.06787 2.05129 1.95664 1.93724 1.92499 1.89990 1.90508 1.83582 1.95667 1.93721 1.92499 1.89991 1.90507 1.83582 2.12599 2.13600 2.01957 2.12598 2.13600 2.01959 2.12803 2.11553 2.03949 2.12803 2.11554 2.03949 1.93354 1.93260 1.94410 1.88937 1.88563 1.87645 1.93354 1.93261 1.94411 1.88937 1.88562 1.87644 0.81822 3.02420 -1.21044 3.02416 -1.05304 0.99551 -1.21046 0.99553 3.04408 -0.59114 2.66829 -2.77295 0.48648 1.45034 -1.57342 -2.93984 1.19859 -0.85164 -0.74955 -2.89431 1.33865 1.29645 -0.84831 -2.89854 -0.59140 2.66803 -2.77321 0.48621 1.45004 -1.57372 -2.93958 1.19884 -0.85137 -0.74929 -2.89405 1.33892 1.29674 -0.84802 -2.89823 0.06400 -3.09254 3.08127 -0.07528 -0.06218 3.03819 -3.08261 0.01776 0.06427 -3.09228 3.08155 -0.07500 -0.06206 3.03838 -3.08250 0.01794 -2.60234 0.59903 -0.42537 2.77601 1.57477 -1.50704 -2.60240 0.59894 -0.42541 2.77594 1.57470 -1.50714 0.22469 -2.90234 -2.90234 0.25381 -1.66064 0.46821 2.49578 1.46624 -2.68810 -0.66053 -1.66038 0.46849 2.49602 1.46650 -2.68781 -0.66028 -0.11233 3.04709 3.07012 -0.05365 -0.11226 3.04714 3.07012 -0.05367 -3.11257 1.07409 -1.01314 1.02058 -1.07595 3.12001 -0.97446 -3.07098 1.12498 -3.11263 1.07403 -1.01319 1.02053 -1.07599 3.11996 -0.97450 -3.07102 1.12493 3.03330 -0.12538 -0.16845 2.95605 3.03319 -0.12547 -0.16853 2.95600 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000012 0.008482 0.001236 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.405755e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 17 18 19 19 19 20 20 20 15 16 4 5 7 21 6 8 22 9 11 10 12 15 23 24 16 25 26 10 13 14 17 27 18 28 19 29 30 20 31 32 17 18 33 34 35 36 37 38 39 40 1.2711 1.2711 1.5503 1.5312 1.5521 1.116 1.5311 1.5521 1.116 1.402 1.4509 1.402 1.4509 1.5288 1.1023 1.1121 1.5288 1.1023 1.1121 1.4741 1.5282 1.5282 1.3822 1.0954 1.3822 1.0954 1.5538 1.1022 1.1037 1.5538 1.1022 1.1037 1.4694 1.4694 1.096 1.096 1.1051 1.1047 1.1054 1.1051 1.1047 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 7 3 3 3 6 6 8 3 3 9 4 4 10 3 3 3 15 15 23 4 4 4 16 16 25 5 5 10 6 6 9 5 5 17 6 6 18 9 9 9 19 19 29 10 10 10 20 20 31 1 1 7 2 2 8 11 11 15 12 12 16 13 13 13 35 35 36 14 14 14 38 38 39 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 7 21 7 21 21 6 8 22 8 22 22 9 11 11 10 12 12 15 23 24 23 24 24 16 25 26 25 26 26 10 13 13 9 14 14 17 27 27 18 28 28 19 29 30 29 30 30 20 31 32 31 32 32 7 17 17 8 18 18 15 33 33 16 34 34 35 36 37 36 37 37 38 39 40 39 40 40 111.378 110.4679 107.5992 112.9761 106.3829 107.742 111.377 110.4676 107.5977 112.9782 106.3832 107.7423 119.9096 117.206 122.5199 119.9084 117.2085 122.5187 114.8355 111.3173 108.7429 107.8387 106.8751 106.8549 114.8382 111.3174 108.7425 107.8372 106.8745 106.8543 120.2049 121.2011 118.5885 120.2054 121.1986 118.5905 123.9513 118.4785 117.5302 123.9517 118.4779 117.5305 112.1078 110.9916 110.2949 108.8575 109.1557 105.1832 112.1096 110.9896 110.2946 108.8585 109.1555 105.1827 121.8032 122.38 115.7248 121.8026 122.38 115.7253 121.9338 121.2109 116.8475 121.9335 121.2112 116.8475 110.7873 110.733 111.3863 108.2509 108.0377 107.5108 110.7874 110.7332 111.3867 108.2508 108.0374 107.5105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 7 7 21 21 21 4 4 7 7 21 21 4 4 4 5 5 5 21 21 21 3 3 8 8 22 22 3 3 3 6 6 6 22 22 22 3 3 11 11 3 3 9 9 4 4 12 12 4 4 10 10 3 3 23 23 24 24 4 4 25 25 26 26 5 5 13 13 5 5 5 10 10 10 6 6 6 9 9 9 5 5 27 27 6 6 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 1 1 7 7 2 2 8 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 6 8 22 6 8 22 6 8 22 9 11 9 11 9 11 15 23 24 15 23 24 15 23 24 10 12 10 12 10 12 16 25 26 16 25 26 16 25 26 10 13 10 13 17 27 17 27 9 14 9 14 18 28 18 28 1 17 1 17 1 17 2 18 2 18 2 18 6 14 6 14 19 29 30 19 29 30 20 31 32 20 31 32 15 33 15 33 16 34 16 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 11 33 11 33 12 34 12 46.8506 173.2614 -69.376 173.2595 -60.3297 57.0329 -69.3771 57.0337 174.3963 -33.8509 152.9053 -158.8698 27.8863 83.119 -90.1249 -168.3864 68.7288 -48.7283 -42.8754 -165.7602 76.7826 74.3383 -48.5465 -166.0036 -33.865 152.8905 -158.8844 27.8711 83.1027 -90.1418 -168.3729 68.742 -48.7142 -42.8618 -165.7469 76.7969 74.3536 -48.5314 -165.9876 3.6738 -177.1903 176.5459 -4.3183 -3.6091 174.0282 -176.6629 0.9745 3.6884 -177.1757 176.5615 -4.3026 -3.6023 174.0391 -176.6568 0.9846 -149.2166 34.1935 -24.4839 158.9262 90.0933 -86.4966 -149.2215 34.1903 -24.4879 158.9239 90.0877 -86.5006 12.8527 -166.3055 -166.3055 14.5363 -95.0985 26.875 143.0417 84.0509 -153.9756 -37.8088 -95.0841 26.8906 143.0554 84.0654 -153.9599 -37.7951 -6.4493 174.5998 175.8926 -3.0583 -6.4452 174.6026 175.8928 -3.0595 -178.3323 61.5436 -58.0436 58.4835 -61.6405 178.7722 -55.8236 -175.9476 64.4651 -178.3356 61.5404 -58.0469 58.4808 -61.6432 178.7694 -55.8261 -175.9501 64.4625 173.8829 -7.1228 -9.5488 169.4455 173.8789 -7.1254 -9.5545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 AuxInfo=1/0/N:19,20,13,14,17,18,11,12,7,8,15,16,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:40O1O1CCC3C3CCC3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6s9;s5;s6;s9;s10;s1s7;s2s8;s11s15;s12s16;s13;s14;s3;s4;s7;s7;s8;s8;s11;s12;s13;s13;s14;s14;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.157549 0.000000 3.596393 4.857377 0.000000 4.857375 3.596398 1.552580 0.000000 4.128454 6.123669 1.516084 2.547438 0.000000 6.123665 4.128457 2.547437 1.516084 2.861729 0.000000 2.388023 5.166065 1.538828 2.518282 2.532826 3.863651 0.000000 5.166060 2.388022 2.518281 1.538828 3.863650 2.532825 3.065761 0.000000 5.486003 6.366354 2.506029 2.889104 1.357676 2.458639 3.755087 4.311391 0.000000 6.366350 5.486005 2.889104 2.506030 2.458639 1.357676 4.311393 3.755085 1.477099 0.000000 3.560870 7.352094 2.537430 3.855009 1.468233 4.328804 2.859453 5.050257 2.473368 3.826924 0.000000 7.352091 3.560871 3.855011 2.537429 4.328804 1.468234 5.050257 2.859453 3.826923 2.473368 5.796005 0.000000 6.396952 7.807044 3.907641 4.364082 2.501852 3.793361 4.979126 5.813512 1.508785 2.562917 2.929169 5.013504 0.000000 7.807039 6.396952 4.364082 3.907641 3.793362 2.501852 5.813514 4.979123 2.562918 1.508785 5.013506 2.929169 2.937599 0.000000 1.211038 6.620992 2.544565 3.888291 2.935379 5.058934 1.514883 4.472550 4.290462 5.208788 2.466029 6.361370 5.220395 6.646004 0.000000 6.620989 1.211038 3.888291 2.544566 5.058935 2.935380 4.472550 1.514883 5.208788 4.290462 6.361370 2.466029 6.646003 5.220393 5.932808 0.000000 2.368551 7.564867 2.903570 4.353225 2.477097 5.178855 2.530342 5.291244 3.705191 4.935702 1.339939 6.610221 4.263275 6.229389 1.482085 6.714550 0.000000 7.564864 2.368549 4.353226 2.903570 5.178856 2.477098 5.291244 2.530344 4.935702 3.705192 6.610221 1.339940 6.229388 4.263275 6.714551 1.482085 7.229097 0.000000 6.921656 8.211231 4.642966 4.889326 3.319277 4.403572 5.453866 6.421531 2.497979 3.338250 3.612072 5.519670 1.528257 3.668094 5.750412 7.123429 4.813662 6.693103 0.000000 8.211220 6.921640 4.889324 4.642962 4.403577 3.319275 6.421530 5.453855 3.338254 2.497979 5.519680 3.612070 3.668101 1.528257 7.123428 5.750400 6.693108 4.813655 4.761885 0.000000 3.714573 5.015566 1.123990 2.190095 2.125252 2.941769 2.172371 2.642388 2.998088 3.266015 2.968451 4.104928 4.359772 4.589531 2.849808 4.057799 3.241395 4.539644 5.359646 4.758068 0.000000 5.015569 3.714585 2.190095 1.123990 2.941770 2.125253 2.642389 2.172371 3.266020 2.998093 4.104925 2.968447 4.589536 4.359778 4.057800 2.849810 4.539642 3.241393 4.758076 5.359647 3.103568 0.000000 2.547750 4.613932 2.189572 2.789978 3.489692 4.256351 1.110238 2.734304 4.639625 4.958667 3.902282 5.221548 5.962161 6.443169 2.156751 4.119465 3.452642 5.189619 6.482036 6.960465 2.479704 2.981034 0.000000 2.937317 5.226652 2.192395 2.708914 2.896762 4.039194 1.111235 3.415183 3.965197 4.501797 3.212265 5.169933 5.086455 5.995461 2.135697 4.608322 2.952848 5.395127 5.243718 6.833651 3.102843 2.348702 1.765271 0.000000 4.613930 2.547751 2.789977 2.189572 4.256351 3.489691 2.734304 1.110237 4.958666 4.639624 5.221548 3.902280 6.443168 5.962158 4.119465 2.156750 5.189619 3.452641 6.960470 6.482026 2.981035 2.479703 2.077371 3.024000 0.000000 5.226640 2.937309 2.708912 2.192395 4.039193 2.896762 3.415181 1.111236 4.501792 3.965193 5.169933 3.212271 5.995455 5.086449 4.608318 2.135697 5.395126 2.952854 6.833648 5.243704 2.348700 3.102843 3.023998 4.049320 1.765271 0.000000 4.474145 8.281758 3.514502 4.714432 2.185058 4.924030 3.950291 5.997882 2.677337 4.145647 1.098420 6.376207 2.522845 5.081983 3.468053 7.239181 2.118205 7.327292 3.193514 5.546778 3.881095 4.941534 5.000372 4.215093 6.256214 6.093002 0.000000 8.281754 4.474146 4.714433 3.514500 4.924030 2.185058 5.997881 3.950292 4.145645 2.677336 6.376206 1.098420 5.081978 2.522846 7.239181 3.468053 7.327291 2.118206 5.546760 3.193520 4.941539 3.881088 6.256214 6.092999 5.000371 4.215101 6.806391 0.000000 6.107288 8.509131 4.176379 4.966702 2.681187 4.607897 5.092281 6.361847 2.168475 3.448953 2.555425 5.912557 1.112110 3.888789 5.006581 7.360148 3.828302 7.079384 2.172621 4.335404 4.503669 5.252257 6.112181 5.304180 6.894593 6.441952 1.812411 6.054988 0.000000 7.339129 8.182701 4.639486 4.932867 3.358091 4.059102 5.870267 6.297016 2.170319 2.707697 3.901868 5.071269 1.111366 2.486649 6.171723 6.988873 5.240089 6.368278 2.174264 2.994873 4.932985 5.267534 6.785166 6.046082 7.055604 6.382835 3.451652 4.922028 1.760086 0.000000 8.509126 6.107292 4.966702 4.176378 4.607896 2.681187 6.361848 5.092279 3.448952 2.168475 5.912555 2.555425 3.888785 1.112109 7.360147 5.006581 7.079382 3.828303 4.335391 2.172620 5.252253 4.503673 6.894593 6.441955 6.112180 5.304178 6.054988 1.812409 4.908090 3.469313 0.000000 8.182697 7.339135 4.932867 4.639488 4.059102 3.358092 6.297019 5.870265 2.707696 2.170320 5.071268 3.901869 2.486647 1.111366 6.988873 6.171725 6.368277 5.240090 2.994866 2.174263 5.267526 4.932995 7.055605 6.382843 6.785166 6.046076 4.922027 3.451651 3.469313 1.839307 1.760085 0.000000 2.614201 8.603856 3.988197 5.441195 3.480561 6.248036 3.491134 6.347038 4.610035 5.923666 2.138742 7.688313 4.922234 7.146279 2.183009 7.783920 1.090224 8.319238 5.394760 7.562762 4.245491 5.587041 4.320932 3.834575 6.181288 6.418443 2.487664 8.380286 4.297169 5.887292 8.038966 7.191057 0.000000 8.603852 2.614198 5.441195 3.988197 6.248036 3.480561 6.347038 3.491136 5.923665 4.610035 7.688313 2.138742 7.146276 4.922233 7.783920 2.183009 8.319237 1.090224 7.562754 5.394753 5.587044 4.245487 6.181288 6.418443 4.320931 3.834583 8.380287 2.487665 8.038967 7.191058 4.297169 5.887292 9.409366 0.000000 7.745794 9.286416 5.673840 5.976886 4.281660 5.428208 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4.316444 5.890792 8.104524 7.284183 0.000000 8.737076 2.649895 5.460473 4.022813 6.293154 3.491929 6.379003 3.522386 5.965160 4.661616 7.712335 2.163690 7.214628 4.983165 7.846877 2.194323 8.366924 1.095970 7.623646 5.605484 5.554628 4.325273 6.261457 6.405186 4.312623 3.896687 8.439251 2.457210 8.104556 7.284189 4.316394 5.890837 9.462538 0.000000 8.046425 9.498672 5.819244 6.087127 4.400528 5.536306 6.736921 7.634521 3.514578 4.313622 4.495109 6.573993 2.203264 4.302432 6.860911 8.322035 5.764233 7.807181 1.105105 5.163875 6.396632 5.884104 7.776193 6.638869 8.163566 8.048822 3.816812 6.541120 2.515788 2.504395 5.023885 3.406404 6.167445 8.602157 0.000000 6.628730 8.332256 4.603106 4.894951 3.296678 4.736539 5.278504 6.429624 2.833438 3.814721 3.367636 5.917488 2.202276 4.398689 5.458107 7.230759 4.515540 6.977224 1.104708 5.500999 5.393422 4.508115 6.341723 5.019827 6.787641 6.963149 2.965322 6.164095 2.535141 3.102595 5.070738 3.825391 5.021062 7.866336 1.790616 0.000000 7.793211 7.974872 5.002006 4.853551 3.869209 4.177242 6.034121 6.353150 2.816445 3.130209 4.482706 5.054550 2.211059 3.173963 6.547092 6.832126 5.772143 6.234371 1.105377 4.439390 5.677800 4.557850 6.985360 5.833390 6.934638 6.896541 4.216149 5.020387 3.105601 2.568917 3.658433 2.404691 6.443569 6.971844 1.788745 1.782434 0.000000 9.498924 8.046154 6.087310 5.819215 5.536471 4.400400 7.634697 6.736988 4.313808 3.514600 6.574156 4.494665 4.302717 2.203263 8.322257 6.860680 7.807359 5.763776 5.163847 1.105106 5.884494 6.396441 8.163811 8.048833 7.776265 6.639288 6.541247 3.816073 5.024407 3.406776 2.515785 2.504403 8.602319 6.166815 5.514031 6.129018 4.878118 0.000000 8.332514 6.628426 4.895158 4.603086 4.736711 3.296476 6.429859 5.278591 3.814917 2.833449 5.917621 3.366974 4.398971 2.202276 7.230991 5.457824 6.977373 4.514919 5.500971 1.104709 4.508533 5.393268 6.787956 6.963271 6.341866 5.020276 6.164162 2.964236 5.071288 3.825711 2.535174 3.102589 7.866445 5.020231 6.129032 6.257969 5.283061 1.790616 0.000000 7.975249 7.793066 4.853843 5.002092 4.177517 3.869118 6.353473 6.034278 3.130519 2.816512 5.054790 4.482281 3.174430 2.211063 6.832473 6.546956 6.234637 5.771750 4.439650 1.105378 4.558288 5.677782 6.935048 6.896710 6.985603 5.833779 5.020541 4.215428 3.659172 2.405113 3.105614 2.568898 6.972069 6.443014 4.878416 5.283382 4.505823 1.788742 1.782432 0.000000 0.3595526 0.3111704 0.1818028 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= 234 234 234 234 234 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11704 LenP2D= 37994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.97D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 233 233 233 233 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -846.792230819883 -846.927957587277 -0.135726767394 -847.040918528668 -0.112960941391 -844.878439216912 2.162479311756 -846.993282722447 -2.114843505535 -847.168897579694 -0.175614857248 -847.182497923014 -0.013600343319 -847.186185789073 -0.003687866059 -847.186439227729 -0.000253438655 -847.186442824847 -0.000003597118 -847.186260896289 0.000181928558 -847.186261252552 -0.000000356263 -847.186261339639 -0.000000087087 -847.186261590832 -0.000000251193 -847.186261625343 -0.000000034511 -847.186261627998 -0.000000002655 -847.186261628033 -0.000000000035 -847.186261628073 -0.000000000039 -847.186261628099 -0.000000000026 -847.186261628 19 8.438933381277e+02 -5.044830554309e+03 1.816756299855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.48426573e-04 -2.99395319e+00 1.12337830e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.043932894 0.069852544 0.018728701 -0.043967748 0.069816980 -0.018780966 -0.006051763 -0.000795688 -0.001300866 0.006047720 -0.000795989 0.001298888 0.025002879 0.022418865 0.001189127 -0.025011696 0.022405825 -0.001206292 -0.007463688 0.007642591 0.000051212 0.007461412 0.007646103 -0.000056914 -0.017991575 -0.020610957 0.003229947 0.018003264 -0.020602162 -0.003213832 -0.024405102 -0.033261322 -0.004603140 0.024422544 -0.033244077 0.004628207 0.006738342 -0.008550558 0.014690912 -0.006734611 -0.008565293 -0.014683447 -0.033387592 -0.059368187 -0.016835459 0.033414492 -0.059339790 0.016879978 0.016782424 0.029776424 0.002097477 -0.016795407 0.029765913 -0.002119982 0.002042687 -0.003815967 -0.007233892 -0.002040973 -0.003810944 0.007236607 -0.001000148 0.000707440 -0.005436539 0.001000707 0.000711884 0.005437046 0.005317897 -0.002920035 0.000811855 -0.000087540 -0.003933586 0.000050772 -0.005316967 -0.002923441 -0.000809385 0.000089487 -0.003933842 -0.000048072 0.002777442 0.004033331 -0.000557318 -0.002780517 0.004032116 0.000554790 -0.004768722 -0.001538693 -0.003337231 0.003929052 0.003613037 -0.002417682 0.004770680 -0.001534128 0.003338431 -0.003930846 0.003612058 0.002414725 0.004052450 -0.001563336 0.002160609 -0.004052038 -0.001566920 -0.002159450 0.002639104 -0.005731913 -0.000994897 0.002674762 0.004167370 -0.001105117 -0.005494875 -0.000117123 -0.002148594 -0.002636176 -0.005732330 0.000999411 -0.002676940 0.004166693 0.001101204 0.005494684 -0.000112890 0.002149177 0.069852544 0.017189617 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -847.207228715632 -847.207263350577 -0.000034634944 -847.207261671318 0.000001679258 -847.207263699876 -0.000002028558 -847.207263742279 -0.000000042403 -847.207263761634 -0.000000019355 -847.207263763311 -0.000000001677 -847.207263763387 -0.000000000076 -847.207263763418 -0.000000000031 -847.207263763 9 8.428599250626e+02 -5.001323650336e+03 1.795561751242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.748166 -18.748166 -9.984451 -9.984443 -9.943057 -9.942887 -9.939543 -9.939529 -9.936765 -9.936761 -9.933392 -9.933312 -9.921485 -9.921476 -9.920967 -9.920965 -9.911348 -9.911342 -9.906192 -9.906191 -0.939328 -0.939269 -0.818176 -0.776505 -0.762329 -0.725786 -0.720639 -0.696121 -0.679823 -0.671606 -0.638993 -0.595746 -0.594043 -0.578665 -0.559920 -0.539941 -0.535807 -0.485532 -0.483005 -0.468337 -0.451554 -0.433675 -0.429209 -0.415901 -0.414016 -0.412766 -0.394842 -0.394625 -0.388124 -0.378434 -0.374736 -0.373287 -0.366776 -0.357562 -0.357168 -0.345854 -0.343038 -0.341120 -0.335851 -0.327713 -0.325809 -0.322882 -0.316940 -0.315677 -0.293927 -0.289482 -0.287420 -0.276278 -0.248454 -0.198515 -0.197572 -0.193701 -0.133287 -0.090913 -0.056279 -0.005392 0.025256 0.027266 0.060260 0.071030 0.077040 0.085484 0.094814 0.096993 0.101392 0.105055 0.114202 0.115981 0.120270 0.129505 0.132441 0.134606 0.138675 0.145124 0.145954 0.151166 0.151502 0.162490 0.165307 0.168697 0.173028 0.176964 0.182806 0.185934 0.194515 0.201617 0.207456 0.216626 0.217198 0.220154 0.229720 0.241849 0.243146 0.252605 0.262403 0.266592 0.269691 0.280511 0.282854 0.292231 0.292302 0.302056 0.304304 0.307268 0.314508 0.318431 0.330483 0.337578 0.347664 0.349738 0.354930 0.358678 0.361029 0.366751 0.377660 0.378787 0.380560 0.389126 0.399709 0.404285 0.405528 0.412991 0.427117 0.431012 0.438889 0.442590 0.454866 0.462323 0.470187 0.478799 0.485355 0.488582 0.490935 0.497217 0.518017 0.538904 0.539654 0.547342 0.562664 0.568078 0.571814 0.580499 0.593505 0.617004 0.624512 0.626234 0.659345 0.670574 0.694784 0.718951 0.732302 0.770674 0.772037 0.781045 0.789370 0.806210 0.833043 0.853020 0.869732 0.875336 0.878896 0.903173 0.913241 0.913628 0.930279 0.952357 0.966763 0.971555 0.971804 0.989056 0.999453 1.013187 1.016333 1.054954 1.060640 1.066626 1.075732 1.086176 1.089315 1.101141 1.114533 1.134298 1.159829 1.183143 1.188543 1.218835 1.219061 1.252643 1.267639 1.314651 1.327297 1.331741 1.363324 1.392541 1.414362 1.424235 1.430444 1.644126 1.680390 1.687666 22.309264 22.443822 22.486491 22.538760 22.543791 22.570385 22.575700 22.602067 22.622685 22.633092 22.653643 22.656072 22.668063 22.707084 22.707311 22.726939 22.756810 22.816148 41.553494 41.555099 29.117283 29.117288 15.955779 15.956552 15.954830 15.953871 15.952789 15.954340 15.953604 15.953977 15.957660 15.956360 15.956132 15.957038 15.953489 15.953770 15.954503 15.955237 15.957426 15.957530 2.616124 2.618858 1.413698 1.509719 1.414482 1.539622 1.448455 1.441387 1.546863 1.631988 1.614965 1.421637 1.489086 1.421419 1.472363 1.470419 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2.558875 1.801108 1.825264 1.996686 2.112077 2.291992 2.182905 2.122053 2.720936 2.199554 2.155043 2.265916 2.193562 1.946964 2.341576 2.286038 2.734536 2.198070 2.642031 2.226907 1.698664 2.278814 2.172697 2.309733 2.199191 2.507068 2.376199 2.477373 2.496478 2.439970 2.250250 2.934187 2.517194 2.534586 2.895387 2.760719 2.611388 2.767048 2.945558 2.949509 2.991692 2.946158 3.056421 3.020255 2.862597 2.935283 2.689933 2.665828 2.968436 2.681960 2.584371 2.753718 2.726828 2.582285 2.886421 2.694649 2.984589 2.841376 2.588203 2.678550 2.766641 3.070637 3.220132 2.834798 2.805775 2.922740 2.879428 2.844315 2.830165 2.823201 3.197179 5.181005 5.155011 57.414878 57.415021 57.414622 57.402089 57.398207 57.405093 57.403453 57.405673 57.407713 57.385748 57.382753 57.397416 57.402940 57.397620 57.387995 57.390190 57.403139 57.396860 105.843623 105.843339 8.428599250626D+02 PT4162.899S Sat Feb 3 21:33:55 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13256 0.85913 0.97794 0.86782 1.25814 1.13970 0.95938 0.37676 0.29154 0.34931 1.13256 0.85913 0.97794 0.86783 1.25802 1.13986 0.95934 0.37665 0.29170 0.34925 1.17430 0.81397 0.71848 0.61821 0.86540 0.85723 0.90590 0.09107 -0.00002 0.17261 1.17430 0.81397 0.71848 0.61821 0.86541 0.85723 0.90591 0.09108 -0.00003 0.17258 1.17439 0.81372 0.75068 0.46027 0.90624 0.91046 0.76129 -0.12603 -0.15133 0.19982 1.17439 0.81372 0.75068 0.46027 0.90625 0.91042 0.76133 -0.12601 -0.15127 0.19972 1.17424 0.81410 0.72268 0.66112 0.87050 0.90264 0.91571 0.10044 0.18621 0.22640 1.17424 0.81410 0.72268 0.66112 0.87047 0.90261 0.91576 0.10036 0.18615 0.22655 1.17442 0.81371 0.74779 0.52143 0.90317 0.91058 0.74816 -0.04029 -0.14332 0.20785 1.17442 0.81371 0.74779 0.52143 0.90318 0.91054 0.74820 -0.04026 -0.14333 0.20781 1.17443 0.81389 0.75704 0.57703 0.92131 0.95338 0.72441 0.06466 0.10215 0.23883 1.17443 0.81389 0.75704 0.57704 0.92130 0.95334 0.72445 0.06463 0.10221 0.23881 1.17422 0.81416 0.71564 0.72052 0.92565 0.88204 0.87470 0.20534 0.15660 0.11123 1.17422 0.81416 0.71564 0.72053 0.92567 0.88204 0.87468 0.20535 0.15663 0.11118 1.17462 0.81385 0.78870 0.36488 0.89717 0.88012 0.68870 0.08138 0.04721 0.16525 1.17462 0.81385 0.78870 0.36489 0.89716 0.88012 0.68870 0.08137 0.04728 0.16520 1.17441 0.81398 0.75350 0.58269 0.94562 0.90627 0.75115 0.14441 0.02154 0.23982 1.17441 0.81398 0.75350 0.58270 0.94564 0.90624 0.75116 0.14439 0.02163 0.23974 1.17426 0.81435 0.72590 0.68729 0.92494 0.92220 0.85114 0.23119 0.22492 0.12251 1.17426 0.81435 0.72590 0.68729 0.92494 0.92223 0.85112 0.23121 0.22495 0.12247 0.50902 0.22825 0.50902 0.22826 0.51114 0.22167 0.50538 0.25570 0.51114 0.22168 0.50538 0.25569 0.51736 0.26390 0.51736 0.26387 0.51802 0.26216 0.51564 0.25185 0.51802 0.26216 0.51565 0.25183 0.51015 0.23988 0.51015 0.23988 0.51078 0.26444 0.51001 0.25932 0.51089 0.26680 0.51078 0.26444 0.51001 0.25932 0.51088 0.26680 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 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.212275 -0.212274 -0.217149 -0.217130 0.300494 0.300514 -0.574027 -0.574029 0.156506 0.156514 -0.327128 -0.327142 -0.580094 -0.580105 0.098131 0.098113 -0.333399 -0.333406 -0.678704 -0.678716 0.262728 0.262721 0.267183 0.238923 0.267175 0.238929 0.218746 0.218771 0.219819 0.232507 0.219819 0.232521 0.249974 0.249977 0.224775 0.230666 0.222317 0.224775 0.230665 0.222317 0.00000 9.08381321e-04 -3.34745747e+00 1.31073099e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0023 -8.5084 0.0033 8.5084 -135.7444 -134.2140 -119.8145 -0.0044 -7.1315 0.0049 -5.8201 -4.2897 10.1098 -0.0044 -7.1315 0.0049 0.0647 -100.6070 0.0382 -0.0740 -130.3143 0.0907 0.0057 11.2310 0.0557 -21.3675 -4131.0801 -3767.0037 -507.2695 0.1249 -87.6319 -0.4998 0.5989 -16.2460 0.5544 -1669.4245 -783.8676 -672.1772 0.3791 -97.8504 0.0366 0 -847.2072638 7.934E-9 1.907E-5 -4.3271189,-3.1892687,7.5163877,-0.0032961,-5.3020982,0.0036315 C01 [X(C18H20O2)] 0.0009084 -3.3474575 0.0013107 @ -0.000035355 -0.000036169 -0.000010011 0.000035253 -0.000036246 0.000009383 -0.000001601 0.000002552 0.000011223 0.000001420 0.000002684 -0.000011226 0.000003076 -0.000011481 -0.000011657 -0.000003126 -0.000011388 0.000011636 0.000046209 0.000050567 -0.000049417 -0.000046115 0.000050148 0.000048503 -0.000041937 -0.000008418 -0.000004682 0.000042143 -0.000008359 0.000004694 0.000008255 0.000003253 0.000012371 -0.000008324 0.000002996 -0.000012223 -0.000022615 0.000025938 -0.000008167 0.000022642 0.000025793 0.000008264 0.000004789 -0.000031211 0.000032365 -0.000005287 -0.000031449 -0.000030637 0.000005436 0.000042661 -0.000024694 -0.000005447 0.000042361 0.000023944 -0.000022627 -0.000008604 -0.000012940 0.000022764 -0.000008641 0.000012976 -0.000006238 -0.000003258 0.000012914 0.000006282 -0.000003368 -0.000012920 -0.000000592 -0.000002018 -0.000011011 -0.000019764 -0.000017001 0.000010233 0.000000457 -0.000002016 0.000010891 0.000019415 -0.000016865 -0.000010386 0.000002694 0.000005349 -0.000021637 -0.000002593 0.000005133 0.000021740 0.000006020 -0.000003514 -0.000006981 -0.000000995 -0.000007557 0.000000041 -0.000005885 -0.000003623 0.000006930 0.000001190 -0.000007605 0.000000120 -0.000016315 -0.000011744 -0.000008945 0.000016251 -0.000011972 0.000008950 -0.000010548 0.000015205 0.000003771 -0.000009985 -0.000005366 0.000004472 0.000018507 0.000001715 0.000006928 0.000010762 0.000015157 -0.000003628 0.000010122 -0.000005414 -0.000004356 -0.000018339 0.000001774 -0.000006830 248.19139999999987 AuxInfo=1/0/N:19,20,13,14,17,18,11,12,7,8,15,16,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:40O1O1CCC3C3CCC3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6s9;s5;s6;s9;s10;s1s7;s2s8;s11s15;s12s16;s13;s14;s3;s4;s7;s7;s8;s8;s11;s12;s13;s13;s14;s14;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000249237 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:19,20,13,14,17,18,11,12,7,8,15,16,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:40O1O1CCC3C3CCC3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6s9;s5;s6;s9;s10;s1s7;s2s8;s11s15;s12s16;s13;s14;s3;s4;s7;s7;s8;s8;s11;s12;s13;s13;s14;s14;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13832.inp" -scrdir="/scratch/" chk=000249237-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 000249237 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000050 0.000020 0.022987 0.005064 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.530773e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1515.6947225230 240 560 240 72 72 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 40 40 40 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 0 248.19139999999987 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5.141890 3.915713 2.539655 1.103738 7.094945 6.214782 6.478681 5.280064 2.889265 2.181290 5.234372 4.845374 7.143433 6.525422 6.821644 6.213480 5.048090 3.518598 3.565837 2.006172 1.752261 0.000000 2.649894 8.737163 4.022752 5.460517 3.491926 6.293128 3.522389 6.378954 4.661637 5.965147 2.163689 7.712284 4.983298 7.214642 2.194324 7.846906 1.095971 8.366920 5.606062 7.623780 4.324972 5.554811 4.312643 3.896692 6.261593 6.404805 2.457201 8.439153 4.316445 5.890792 8.104524 7.284183 0.000000 8.737075 2.649895 5.460473 4.022813 6.293154 3.491929 6.379003 3.522386 5.965160 4.661615 7.712334 2.163689 7.214628 4.983165 7.846877 2.194322 8.366923 1.095970 7.623646 5.605484 5.554628 4.325272 6.261457 6.405186 4.312622 3.896687 8.439251 2.457210 8.104556 7.284189 4.316395 5.890836 9.462538 0.000000 8.046425 9.498672 5.819244 6.087127 4.400528 5.536306 6.736921 7.634521 3.514579 4.313622 4.495109 6.573993 2.203265 4.302432 6.860912 8.322036 5.764233 7.807181 1.105105 5.163874 6.396632 5.884105 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6.639289 6.541247 3.816074 5.024407 3.406776 2.515785 2.504403 8.602320 6.166815 5.514031 6.129018 4.878118 0.000000 8.332514 6.628426 4.895159 4.603086 4.736711 3.296476 6.429859 5.278591 3.814917 2.833448 5.917620 3.366974 4.398970 2.202275 7.230991 5.457824 6.977372 4.514920 5.500970 1.104709 4.508533 5.393268 6.787956 6.963272 6.341866 5.020277 6.164162 2.964236 5.071288 3.825710 2.535174 3.102589 7.866445 5.020231 6.129031 6.257969 5.283061 1.790616 0.000000 7.975248 7.793065 4.853842 5.002092 4.177517 3.869118 6.353473 6.034277 3.130518 2.816511 5.054790 4.482281 3.174430 2.211062 6.832473 6.546956 6.234636 5.771750 4.439650 1.105378 4.558288 5.677782 6.935047 6.896710 6.985603 5.833779 5.020540 4.215428 3.659172 2.405112 3.105614 2.568899 6.972068 6.443014 4.878415 5.283382 4.505822 1.788743 1.782432 0.000000 C18H20O2 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 0 248.19139999999987 AuxInfo=1/0/N:19,20,13,14,17,18,11,12,7,8,15,16,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:40O1O1CCC3C3CCC3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6s9;s5;s6;s9;s10;s1s7;s2s8;s11s15;s12s16;s13;s14;s3;s4;s7;s7;s8;s8;s11;s12;s13;s13;s14;s14;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3595526 0.3111704 0.1818028 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= 12880 NPrTT= 65460 LenC2= 11704 LenP2D= 37994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.97D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 233 233 233 233 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -846.826715598184 -846.876772737802 -0.050057139618 -846.561751093559 0.315021644243 -847.002246331370 -0.440495237811 -847.093730864641 -0.091484533271 -847.166072683799 -0.072341819158 -847.202570485363 -0.036497801564 -847.206698253174 -0.004127767811 -847.207336559363 -0.000638306188 -847.207348157024 -0.000011597661 -847.207351634774 -0.000003477750 -847.207271368749 0.000080266025 -847.207271357669 0.000000011080 -847.207271581346 -0.000000223677 -847.207271921425 -0.000000340079 -847.207271942250 -0.000000020825 -847.207271944936 -0.000000002686 -847.207271945192 -0.000000000255 -847.207271945314 -0.000000000122 -847.207271945267 0.000000000047 -847.207271945 20 8.428598826451e+02 -5.001323578848e+03 1.795561701734e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 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= 28920 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208002. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 2.61D+03 4.31D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 6.00D+02 5.74D+00. 120 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 2.17D+00 1.22D-01. 120 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 1.19D-03 3.19D-03. 72 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.73D-07 4.30D-05. 5 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.09D-11 2.74D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 3.20D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 559 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.751 0.008 266.956 -11.879 -0.003 119.782 903.934 0.043 619.968 -72.321 -0.013 209.308 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4052.300S Sat Feb 3 21:51:07 2018 -18.74817 -18.74817 -9.98445 -9.98444 -9.94306 -9.94289 -9.93954 -9.93953 -9.93677 -9.93676 -9.93339 -9.93331 -9.92149 -9.92148 -9.92097 -9.92096 -9.91135 -9.91134 -9.90619 -9.90619 -0.93933 -0.93927 -0.81818 -0.77651 -0.76233 -0.72579 -0.72064 -0.69612 -0.67982 -0.67161 -0.63899 -0.59575 -0.59404 -0.57867 -0.55992 -0.53994 -0.53581 -0.48553 -0.48301 -0.46834 -0.45155 -0.43368 -0.42921 -0.41590 -0.41402 -0.41277 -0.39484 -0.39463 -0.38812 -0.37843 -0.37474 -0.37329 -0.36678 -0.35756 -0.35717 -0.34585 -0.34304 -0.34112 -0.33585 -0.32771 -0.32581 -0.32288 -0.31694 -0.31568 -0.29393 -0.28948 -0.28742 -0.27628 -0.24845 -0.19852 -0.19757 -0.19370 -0.13329 -0.09091 -0.05628 -0.00539 0.02525 0.02726 0.06026 0.07103 0.07704 0.08548 0.09481 0.09699 0.10139 0.10505 0.11420 0.11598 0.12027 0.12950 0.13244 0.13461 0.13867 0.14512 0.14595 0.15117 0.15150 0.16249 0.16531 0.16870 0.17303 0.17696 0.18280 0.18593 0.19451 0.20162 0.20746 0.21663 0.21720 0.22015 0.22972 0.24185 0.24315 0.25260 0.26240 0.26659 0.26969 0.28051 0.28285 0.29223 0.29230 0.30205 0.30430 0.30727 0.31450 0.31843 0.33048 0.33757 0.34766 0.34974 0.35493 0.35867 0.36103 0.36675 0.37766 0.37878 0.38056 0.38912 0.39971 0.40428 0.40553 0.41299 0.42711 0.43101 0.43889 0.44259 0.45487 0.46232 0.47019 0.47880 0.48535 0.48858 0.49093 0.49722 0.51802 0.53890 0.53965 0.54734 0.56266 0.56808 0.57181 0.58050 0.59351 0.61700 0.62451 0.62623 0.65934 0.67058 0.69479 0.71895 0.73230 0.77068 0.77203 0.78105 0.78937 0.80621 0.83304 0.85301 0.86973 0.87534 0.87889 0.90317 0.91324 0.91363 0.93028 0.95236 0.96676 0.97155 0.97180 0.98906 0.99945 1.01319 1.01633 1.05495 1.06064 1.06662 1.07573 1.08617 1.08931 1.10114 1.11453 1.13430 1.15983 1.18314 1.18854 1.21883 1.21906 1.25264 1.26764 1.31465 1.32729 1.33174 1.36332 1.39254 1.41436 1.42424 1.43044 1.64412 1.68039 1.68767 22.30926 22.44382 22.48649 22.53876 22.54379 22.57038 22.57570 22.60207 22.62268 22.63309 22.65364 22.65607 22.66806 22.70708 22.70731 22.72694 22.75681 22.81615 41.55349 41.55510 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 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.212272 -0.212271 -0.217191 -0.217174 0.300489 0.300512 -0.574005 -0.574007 0.156523 0.156524 -0.327119 -0.327133 -0.580112 -0.580125 0.098126 0.098107 -0.333406 -0.333412 -0.678699 -0.678710 0.262742 0.262736 0.267180 0.238922 0.267172 0.238927 0.218748 0.218773 0.219824 0.232510 0.219826 0.232524 0.249977 0.249980 0.224775 0.230666 0.222317 0.224776 0.230664 0.222318 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 O O C C C C C C C C C C C C C C C C C C -0.212272 -0.212271 0.045551 0.045562 0.300489 0.300512 -0.067903 -0.067909 0.156523 0.156524 -0.108371 -0.108360 -0.127779 -0.127775 0.098126 0.098107 -0.083429 -0.083432 -0.000940 -0.000953 0.00000 -5.06539187e-04 3.34745619e+00 -5.41869023e-05 3.28750517e+02 8.07216116e-03 2.66955945e+02 -1.18790904e+01 -3.22476433e-03 1.19781560e+02 -12.7809 0.0004 0.0008 0.0008 6.1989 11.1720 32.0028 46.9328 53.1220 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.9811 46.8015 52.8758 59.9852 69.6476 91.8680 112.7935 130.3511 155.0425 205.7902 206.9621 219.5659 241.1933 293.5171 304.7648 316.4331 330.5940 352.2453 379.4205 386.0832 426.6598 450.6895 460.5450 492.7445 499.4819 525.9396 543.2853 560.9703 590.3510 613.9529 646.7955 657.9653 714.4226 734.8559 743.7619 751.4463 785.1344 810.5258 818.9386 828.4100 859.4732 883.2759 887.6988 933.6645 960.7663 978.6074 983.2371 985.2651 1002.6922 1030.8842 1039.5066 1055.8544 1056.7866 1080.7967 1098.3794 1101.0792 1134.2537 1136.0969 1140.0417 1178.7719 1184.4540 1206.2943 1236.1478 1252.1580 1260.2057 1263.8975 1270.4293 1277.8023 1287.2079 1296.3132 1300.4673 1306.5714 1309.7734 1319.3033 1334.7117 1355.7085 1390.7449 1391.6897 1395.3287 1411.8055 1437.0606 1440.7296 1471.7162 1472.7955 1480.4435 1481.3237 1489.8816 1496.7353 1539.8563 1542.7929 1562.2145 1579.1222 1588.1842 1591.6766 2895.2136 2915.0273 2956.0867 2956.4954 2981.2130 2981.3918 3027.4040 3030.4596 3061.7241 3063.3577 3068.2584 3078.9672 3081.4957 3081.8155 3087.5183 3089.6647 3129.9587 3130.1974 3156.9918 3157.2020 4.1254 2.8909 3.4171 3.9947 4.5457 2.9467 3.0580 3.6017 7.3647 1.0586 1.4960 1.7976 3.7533 3.9214 4.0008 2.5671 4.2711 4.3251 4.3599 3.6430 5.3533 2.4309 3.9868 4.1163 3.1274 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