Gaussian 09 GINC-KIMIK2030 CBGUSER 000226173 EM64L-G09RevD.01 8-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21279999999985 0 1 AuxInfo=1/0/N:22,9,20,21,7,8,18,19,4,5,14,15,12,13,17,16,3,10,6,11,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.3,22.1/rA:44OO1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s1s2s6;s10;s10;s12;s13;s14s15;s16;s17;s17;s18;s19;s20s21;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s1;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8836.inp" -scrdir="/scratch/" chk=000226173.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 000226173 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 16 16 12 12 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 11 39 11 4 5 6 23 7 24 25 8 26 27 10 11 28 9 29 30 9 31 32 33 34 12 13 14 35 15 36 16 37 16 38 17 18 19 20 40 21 41 22 42 22 43 44 1.3784 0.9936 1.2076 1.5407 1.5419 1.5568 1.1185 1.5345 1.1061 1.1073 1.5349 1.1064 1.1067 1.5121 1.5147 1.125 1.5346 1.1061 1.1073 1.5346 1.1074 1.1061 1.1058 1.1068 1.4025 1.4034 1.3962 1.0891 1.3947 1.0936 1.4035 1.0896 1.4044 1.0899 1.4795 1.404 1.404 1.3971 1.089 1.3972 1.0887 1.3987 1.0889 1.3987 1.0888 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 11 4 4 4 5 5 6 3 3 3 7 7 24 3 3 3 8 8 26 3 3 3 10 10 11 4 4 4 9 9 29 5 5 5 9 9 31 7 7 7 8 8 33 6 6 12 1 1 2 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 39 5 6 23 6 23 23 7 24 25 24 25 25 8 26 27 26 27 27 10 11 28 11 28 28 9 29 30 29 30 30 9 31 32 31 32 32 8 33 34 33 34 34 12 13 13 2 6 6 14 35 35 15 36 36 16 37 37 16 38 38 15 17 17 18 19 19 20 40 40 21 41 41 22 42 42 22 43 43 21 44 44 112.967 110.3561 110.1783 108.7733 110.4318 108.7675 108.2774 110.8659 110.1543 110.0691 109.8117 109.7272 106.1016 110.8033 110.4669 110.1765 109.406 109.7377 106.1407 111.9026 109.5866 108.3805 109.1447 109.6266 108.1225 111.3621 109.7384 109.8179 109.9901 109.7981 105.9927 111.3992 109.7748 109.7262 109.8072 109.9874 106.0027 111.0445 110.0021 109.7973 109.9817 109.798 106.0972 119.5861 120.7824 119.6279 119.5266 109.3426 131.129 120.1677 120.2715 119.5607 120.2187 119.8051 119.9711 120.2428 119.9283 119.8268 120.2214 119.9155 119.8625 119.5205 120.2461 120.2332 120.107 120.1508 119.7422 119.9784 119.8893 120.131 119.9788 119.902 120.1177 120.2018 119.8335 119.9647 120.2007 119.8427 119.9566 119.8977 120.0479 120.0544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 39 39 5 5 5 6 6 6 23 23 23 4 4 4 6 6 6 23 23 23 4 4 4 5 5 5 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 11 11 28 28 3 3 10 10 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 13 13 6 6 12 12 10 10 35 35 10 10 36 36 12 12 37 37 13 13 38 38 14 14 15 15 16 16 19 19 16 16 18 18 17 17 40 40 17 17 41 41 18 18 42 42 19 19 43 43 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 2 6 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 10 11 28 10 11 28 10 11 28 9 29 30 9 29 30 9 29 30 9 31 32 9 31 32 9 31 32 12 13 12 13 12 13 1 2 1 2 1 2 8 33 34 8 33 34 8 33 34 7 33 34 7 33 34 7 33 34 14 35 14 35 15 36 15 36 16 37 16 37 16 38 16 38 15 17 15 17 14 17 14 17 18 19 18 19 20 40 20 40 21 41 21 41 22 42 22 42 22 43 22 43 21 44 21 44 20 44 20 44 -1.3845 179.0483 56.8314 -64.923 178.422 179.0429 57.2884 -59.3666 -62.4143 175.8313 59.1763 -56.7909 -178.2025 64.8435 -178.853 59.7354 -57.2186 62.4584 -58.9532 -175.9072 57.6349 178.8488 -63.3675 179.8016 -58.9845 58.7992 -61.2116 60.0023 177.786 -56.2865 -178.3145 65.5531 65.6684 -56.3595 -172.492 -178.0775 59.8946 -56.2379 56.2527 -65.5937 178.2936 178.2867 56.4404 -59.6723 -65.6391 172.5145 56.4019 -110.5564 68.7532 127.9746 -52.7158 9.7215 -170.969 122.056 -57.444 -115.0801 65.4198 4.1114 -175.3886 55.2542 177.2393 -66.3607 177.1364 -60.8785 55.5215 -66.597 55.3882 171.7881 -55.271 -177.2681 66.3435 66.5566 -55.4404 -171.8289 -177.1609 60.8421 -55.5464 178.9922 -1.0913 -0.3254 179.5911 -179.1781 1.6396 0.1312 -179.0512 0.237 179.7197 -179.68 -0.1974 0.1519 179.8819 179.3328 -0.9371 0.0461 179.8967 -179.4371 0.4135 -0.2405 179.9089 -179.9707 0.1787 -122.9496 57.0532 56.8999 -123.0974 179.9179 0.3219 -0.0848 -179.6808 179.9146 0.3451 -0.0827 -179.6522 0.1671 -179.8197 179.7621 -0.2247 0.1689 -179.8004 179.7374 -0.2318 -0.0814 179.9095 179.9054 -0.1037 -0.0871 179.922 179.8821 -0.1088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 13146 LenP2D= 41452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.14D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00460 0.00465 0.00564 0.00575 0.00649 0.00803 0.01505 0.01724 0.01732 0.01818 0.01864 0.01952 0.02043 0.02049 0.02068 0.02078 0.02085 0.02088 0.02095 0.02105 0.02106 0.02111 0.02112 0.02116 0.02118 0.02137 0.02242 0.03551 0.03650 0.03861 0.04106 0.04155 0.04425 0.04661 0.04766 0.04798 0.04826 0.05367 0.05488 0.05527 0.05982 0.06292 0.06548 0.08022 0.08093 0.08109 0.08118 0.08141 0.08320 0.08702 0.12028 0.12082 0.14478 0.14933 0.15386 0.15830 0.15870 0.15992 0.15994 0.15999 0.15999 0.16002 0.16006 0.16025 0.16136 0.17651 0.20562 0.20868 0.21927 0.21997 0.22014 0.23049 0.23188 0.23810 0.24581 0.24886 0.25016 0.25257 0.25422 0.26925 0.27182 0.27693 0.27847 0.28782 0.28826 0.29113 0.30824 0.31269 0.31718 0.32055 0.32876 0.32897 0.32906 0.32944 0.32982 0.33016 0.33024 0.33049 0.33070 0.33125 0.34420 0.34832 0.34873 0.34921 0.34940 0.34949 0.34957 0.35018 0.35225 0.37526 0.41573 0.41605 0.41610 0.44076 0.45060 0.45145 0.45265 0.45504 0.45586 0.45913 0.46251 0.47854 0.48919 0.50583 0.95461 RFO step: Lambda=-7.43660689D-07. 1 2 3 0.00184595 0.00000204 0.00000000 0.00000141 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.64933 1.88330 2.36513 2.92802 2.93136 2.95844 2.09838 2.92451 2.10034 2.08998 2.92361 2.09247 2.09945 2.89989 2.88335 2.08890 2.92271 2.09254 2.09726 2.92237 2.09690 2.09255 2.09250 2.09771 2.67580 2.68133 2.66501 2.07215 2.66119 2.07082 2.68587 2.07082 2.68860 2.07079 2.81784 2.68903 2.68841 2.66645 2.07110 2.66677 2.07112 2.67260 2.07089 2.67289 2.07093 2.07031 1.90453 1.92379 1.94016 1.89601 1.93959 1.88605 1.87629 1.94668 1.90187 1.92275 1.90531 1.92115 1.86403 1.94998 1.92392 1.90166 1.91176 1.90609 1.86852 1.97739 1.92308 1.89704 1.89457 1.89638 1.87238 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0.00039 0.00043 -0.00058 -0.00062 -0.00101 -0.00105 0.00120 0.00163 0.00125 0.00168 0.00027 -0.00012 -0.00014 -0.00053 -0.00017 -0.00029 0.00024 0.00012 -0.00002 0.00027 0.00034 0.00063 -0.00018 0.00031 -0.00008 0.00041 0.00009 0.00002 -0.00020 -0.00027 0.00001 0.00008 -0.00048 -0.00041 2.64983 1.88348 2.36553 2.92815 2.93151 2.95783 2.09835 2.92455 2.10040 2.08994 2.92362 2.09239 2.09954 2.90013 2.88356 2.08894 2.92279 2.09249 2.09728 2.92251 2.09690 2.09249 2.09246 2.09772 2.67573 2.68128 2.66496 2.07218 2.66120 2.07085 2.68597 2.07077 2.68865 2.07078 2.81845 2.68902 2.68850 2.66646 2.07106 2.66677 2.07109 2.67258 2.07091 2.67282 2.07094 2.07038 1.90363 1.92375 1.94005 1.89602 1.93971 1.88600 1.87636 1.94678 1.90169 1.92276 1.90526 1.92114 1.86418 1.95002 1.92380 1.90140 1.91188 1.90602 1.86882 1.97758 1.92335 1.89744 1.89408 1.89615 1.87221 1.94787 1.91635 1.90399 1.92587 1.90456 1.86309 1.94389 1.90438 1.91769 1.90646 1.92628 1.86323 1.93554 1.92485 1.90629 1.92514 1.90541 1.86510 2.10367 2.11434 2.06513 2.12351 1.94741 2.21219 2.11124 2.08582 2.08605 2.10597 2.08739 2.08978 2.11314 2.08192 2.08755 2.11821 2.08015 2.08454 2.05265 2.11627 2.11424 2.11002 2.11342 2.05975 2.11247 2.08646 2.08378 2.11234 2.08635 2.08405 2.09956 2.08876 2.09481 2.09962 2.08890 2.09461 2.08263 2.10035 2.10020 -0.02964 3.09909 0.96744 -1.13711 3.10638 3.12616 1.02161 -1.01809 -1.09590 3.08273 1.04304 -0.97015 -3.10024 1.13721 -3.12906 1.02404 -1.02170 1.09934 -1.03075 -3.07649 0.99781 3.12378 -1.11215 -3.13579 -1.00982 1.03743 -1.07516 1.05080 3.09806 -0.97335 -3.11456 1.13255 1.12911 -1.01211 -3.04818 -3.11321 1.02875 -1.00732 0.97412 -1.13188 3.11409 3.11104 1.00504 -1.03218 -1.13055 3.04664 1.00942 -2.02483 1.10714 2.11611 -1.03511 0.08587 -3.06535 2.31443 -0.84082 -1.79401 1.33392 0.25160 -2.90365 0.95972 3.09751 -1.14095 3.09548 -1.04992 0.99482 -1.14584 0.99195 3.03668 -0.95832 -3.09594 1.14286 1.14645 -0.99117 -3.03555 -3.09334 1.05222 -0.99216 3.12645 -0.02797 -0.00579 3.12298 -3.12477 0.02762 0.00741 -3.12338 0.00159 3.10685 -3.12718 -0.02192 -0.00489 3.11078 3.12588 -0.04162 0.00110 3.13446 -3.10405 0.02932 0.00055 -3.13282 -3.11506 0.03475 -2.56426 0.57502 0.56881 -2.57509 3.14008 0.03155 0.00073 -3.10780 -3.13825 0.03552 0.00109 -3.10833 -0.00181 -3.13266 3.10678 -0.02407 -0.00185 -3.13286 3.10761 -0.02340 0.00105 -3.14063 3.13186 -0.00982 0.00076 -3.14074 3.13174 -0.00977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000391 0.000041 0.008160 0.001846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.429915e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 11 39 11 4 5 6 23 7 24 25 8 26 27 10 11 28 9 29 30 9 31 32 33 34 12 13 14 35 15 36 16 37 16 38 17 18 19 20 40 21 41 22 42 22 43 44 1.402 0.9966 1.2516 1.5494 1.5512 1.5655 1.1104 1.5476 1.1115 1.106 1.5471 1.1073 1.111 1.5346 1.5258 1.1054 1.5466 1.1073 1.1098 1.5465 1.1096 1.1073 1.1073 1.1101 1.416 1.4189 1.4103 1.0965 1.4082 1.0958 1.4213 1.0958 1.4227 1.0958 1.4911 1.423 1.4226 1.411 1.096 1.4112 1.096 1.4143 1.0959 1.4144 1.0959 1.0956 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-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 = 0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 11 4 4 4 5 5 6 3 3 3 7 7 24 3 3 3 8 8 26 3 3 3 10 10 11 4 4 4 9 9 29 5 5 5 9 9 31 7 7 7 8 8 33 6 6 12 1 1 2 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 39 5 6 23 6 23 23 7 24 25 24 25 25 8 26 27 26 27 27 10 11 28 11 28 28 9 29 30 29 30 30 9 31 32 31 32 32 8 33 34 33 34 34 12 13 13 2 6 6 14 35 35 15 36 36 16 37 37 16 38 38 15 17 17 18 19 19 20 40 40 21 41 41 22 42 42 22 43 43 21 44 44 109.1214 110.2251 111.163 108.6333 111.1303 108.0629 107.5036 111.5368 108.9693 110.1654 109.1661 110.0739 106.8013 111.7255 110.2323 108.9573 109.5358 109.211 107.0583 113.2959 110.1844 108.6926 108.5511 108.6543 107.2793 111.6061 109.8001 109.0991 110.3402 109.1316 106.731 111.3763 109.1166 109.8818 109.2378 110.3656 106.7414 110.9015 110.2873 109.2259 110.3003 109.1788 106.8485 120.5429 121.154 118.3011 121.6861 111.5561 126.7533 120.9729 119.5176 119.5059 120.6714 119.6012 119.7243 121.09 119.245 119.6321 121.3804 119.1429 119.4598 117.5831 121.2684 121.1468 120.8964 121.1154 117.9881 121.0515 119.5777 119.3434 121.0434 119.5648 119.3662 120.3058 119.6638 120.0277 120.31 119.6717 120.0157 119.3012 120.356 120.3428 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 39 39 5 5 5 6 6 6 23 23 23 4 4 4 6 6 6 23 23 23 4 4 4 5 5 5 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 11 11 28 28 3 3 10 10 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 13 13 6 6 12 12 10 10 35 35 10 10 36 36 12 12 37 37 13 13 38 38 14 14 15 15 16 16 19 19 16 16 18 18 17 17 40 40 17 17 41 41 18 18 42 42 19 19 43 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 2 6 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 10 11 28 10 11 28 10 11 28 9 29 30 9 29 30 9 29 30 9 31 32 9 31 32 9 31 32 12 13 12 13 12 13 1 2 1 2 1 2 8 33 34 8 33 34 8 33 34 7 33 34 7 33 34 7 33 34 14 35 14 35 15 36 15 36 16 37 16 37 16 38 16 38 15 17 15 17 14 17 14 17 18 19 18 19 20 40 20 40 21 41 21 41 22 42 22 42 22 43 22 43 21 44 21 44 20 44 20 -1.6847 177.5855 55.4388 -65.1499 177.988 179.1213 58.5326 -58.3295 -62.7865 176.6248 59.7627 -55.5946 -177.6337 65.162 -179.296 58.6649 -58.5394 62.9807 -59.0585 -176.2627 57.1933 179.0197 -63.6921 -179.6419 -57.8155 59.4727 -61.5796 60.2467 177.5349 -55.7683 -178.4479 64.9075 64.7051 -57.9745 -174.6191 -178.37 58.9504 -57.6942 55.8112 -64.8627 178.4238 178.2497 57.5759 -59.1377 -64.7974 174.5287 57.8151 -115.9959 63.4822 121.2689 -59.253 4.9112 -175.6107 132.3754 -48.3997 -103.0263 76.1986 14.2141 -166.561 54.9835 177.4707 -65.3885 177.3536 -60.1592 56.9816 -65.6733 56.8138 173.9546 -54.901 -177.3806 65.499 65.7016 -56.778 -173.8984 -177.235 60.2854 -56.8351 179.1765 -1.5161 -0.3163 178.9911 -179.0853 1.5514 0.4042 -178.9591 0.1052 178.0093 -179.2023 -1.2982 -0.2848 178.2066 179.0776 -2.431 0.0249 179.5509 -177.8712 1.6548 0.0646 -179.462 -178.4221 2.0513 -146.9902 32.8529 32.5189 -147.6381 179.8981 1.8144 0.0503 -178.0334 -179.7988 2.0516 0.0486 -178.101 -0.1025 -179.5034 177.9856 -1.4153 -0.0959 -179.5177 178.0573 -1.3645 0.0547 -179.9457 179.4534 -0.5471 0.0434 -179.9562 179.4632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:22,9,20,21,7,8,18,19,4,5,14,15,12,13,17,16,3,10,6,11,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.3,22.1/rA:44OO1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s1s2s6;s10;s10;s12;s13;s14s15;s16;s17;s17;s18;s19;s20s21;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s1;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.235819 0.000000 3.476150 3.091384 0.000000 4.719254 4.542959 1.540732 0.000000 3.521027 3.515956 1.541852 2.530588 0.000000 2.361664 2.481680 1.556807 2.540134 2.544967 0.000000 5.926237 5.526249 2.532357 1.534520 2.959918 3.907459 0.000000 5.024767 4.718476 2.532615 2.958839 1.534869 3.910465 2.530097 0.000000 5.961008 5.773055 2.968670 2.534853 2.535654 4.402282 1.534637 1.534579 0.000000 3.375484 3.107119 2.542877 2.987012 3.896235 1.512069 4.415648 5.074898 5.315067 0.000000 1.378418 1.207560 2.509781 3.872216 2.962090 1.514705 5.042045 4.382096 5.285512 2.466361 0.000000 4.162963 4.395417 3.545250 3.490619 4.834515 2.519422 4.971618 5.991885 5.967187 1.402509 3.602743 0.000000 4.125068 3.068485 3.190576 3.735084 4.599358 2.535334 4.917906 5.602434 5.927013 1.403401 2.974535 2.425421 0.000000 5.368325 5.356308 4.720878 4.514011 6.115133 3.806168 5.872831 7.176742 7.047399 2.425843 4.751752 1.396249 2.798000 0.000000 5.336458 4.331938 4.460941 4.707105 5.930759 3.815845 5.829406 6.855407 7.014716 2.425906 4.292917 2.798750 1.394711 2.425784 0.000000 5.872300 5.337766 5.101886 5.042600 6.587866 4.319868 6.260762 7.560834 7.521115 2.807939 5.038133 2.427590 2.426799 1.403469 1.404393 0.000000 7.279749 6.690362 6.532938 6.361315 8.038101 5.799356 7.477790 8.947529 8.822032 4.287447 6.472693 3.782265 3.781231 2.500109 2.500742 1.479508 0.000000 7.786278 7.083995 7.468378 7.502735 8.938473 6.620869 8.640468 9.912623 9.936252 5.137476 7.027778 4.787558 4.439395 3.592151 3.113743 2.498849 1.404033 0.000000 8.308067 7.801487 7.174437 6.708109 8.692622 6.612085 7.690063 9.470724 9.122138 5.138033 7.493958 4.442209 4.787955 3.115196 3.594122 2.499363 1.403990 2.428655 0.000000 9.170214 8.458304 8.802127 8.744180 10.290965 7.997046 9.819055 11.218450 11.170194 6.502782 8.424467 6.069295 5.799605 4.787244 4.441332 3.780301 2.425618 1.397130 2.798675 0.000000 9.616326 9.065578 8.554475 8.074388 10.078473 7.989854 8.995857 10.830477 10.454186 6.503276 8.815958 5.802269 6.069222 4.442515 4.788665 3.780691 2.425637 2.798692 1.397190 2.421331 0.000000 10.002562 9.357905 9.285292 8.997468 10.806825 8.601655 9.979602 11.637026 11.406321 7.089762 9.228691 6.499211 6.497795 5.134131 5.134249 4.281823 2.802314 2.423720 2.423717 1.398702 1.398654 0.000000 3.955776 2.867855 1.118544 2.175833 2.176735 2.183354 2.785739 2.786051 3.348514 2.787503 2.735516 3.995614 2.906341 4.974591 4.151172 5.044993 6.411738 7.255121 7.108401 8.567809 8.443467 9.097721 0.000000 4.727578 5.053894 2.184440 1.106131 2.817481 2.760349 2.174595 3.382256 2.827214 3.299429 4.169310 3.453391 4.342329 4.564028 5.270012 5.368706 6.679522 7.866259 6.959202 9.096922 8.327501 9.302378 3.098410 0.000000 5.124339 4.766189 2.184262 1.107348 3.494935 2.776449 2.174421 3.963840 3.492067 2.614190 4.167312 2.942884 3.190266 3.709988 3.911381 4.138692 5.375386 6.568222 5.646901 7.760228 6.999559 7.948865 2.505223 1.768944 0.000000 3.059564 2.925457 2.189647 3.497012 1.106439 2.791110 3.964039 2.169918 3.489228 4.199027 2.595382 5.284741 4.754349 6.561576 6.141564 6.932696 8.392782 9.153032 9.189368 10.530574 10.561724 11.172305 2.510277 3.829561 4.345487 0.000000 3.465145 4.107973 2.186104 2.817637 1.106657 2.766318 3.382817 2.174346 2.827055 4.178288 3.297141 4.864831 5.140118 6.219861 6.437101 6.905190 8.363563 9.308587 8.971700 10.660645 10.368688 11.141252 3.099879 2.653349 3.827986 1.769091 0.000000 2.334235 3.313479 2.189488 2.795595 2.762380 1.125016 4.201954 4.179811 4.539827 2.166744 2.149440 2.594527 3.450029 3.987963 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4.959404 3.835433 2.466984 2.818565 1.411195 2.441063 0.000000 9.950633 9.583991 9.481625 9.228030 11.009561 8.757163 10.247084 11.879311 11.674387 7.222652 9.364495 6.609769 6.607858 5.230864 5.229112 4.349805 2.858671 2.450543 2.450879 1.414277 1.414433 0.000000 4.059617 2.766381 1.110416 2.175601 2.169657 2.174774 2.811856 2.809525 3.379537 2.822996 2.748184 4.088719 2.920101 5.088425 4.203687 5.164270 6.549541 7.227175 7.467010 8.588166 8.791704 9.298269 0.000000 4.871726 5.023046 2.180756 1.111454 2.815202 2.786461 2.181688 3.388115 2.835507 3.366866 4.200298 3.640553 4.356872 4.757284 5.321445 5.520313 6.853183 7.990672 7.249322 9.254586 8.622515 9.542759 3.090735 0.000000 5.218809 4.752403 2.192128 1.105971 3.507535 2.801286 2.189320 3.988265 3.516608 2.680941 4.207000 3.138560 3.176427 3.919185 3.945198 4.293951 5.552603 6.598968 6.046286 7.839678 7.380813 8.189661 2.511618 1.780206 0.000000 3.304041 2.803513 2.195527 3.508804 1.107289 2.806484 3.981711 2.182964 3.510347 4.240856 2.618332 5.356407 4.807041 6.648365 6.211277 7.042017 8.514753 9.215096 9.425621 10.618956 10.802606 11.351705 2.501458 3.827425 4.357428 0.000000 3.722563 4.041377 2.181797 2.815331 1.110984 2.787080 3.382797 2.181505 2.831971 4.223659 3.328892 4.960369 5.180078 6.326124 6.496417 7.018837 8.491473 9.424051 9.170414 10.798303 10.577747 11.329117 3.086049 2.630709 3.824694 1.783846 0.000000 2.399846 3.309751 2.186795 2.826580 2.792180 1.105400 4.246835 4.225765 4.597133 2.159148 2.133528 2.615173 3.461674 4.023574 4.615257 4.871395 6.335634 7.302372 7.023016 8.661557 8.427131 9.167074 3.084336 2.588642 3.180731 3.133528 2.549633 0.000000 6.988508 6.471211 3.517416 2.186813 3.980773 4.750947 1.107322 3.511186 2.192903 5.111872 6.026037 5.546836 5.568724 6.330934 6.346339 6.718657 7.848451 8.893797 8.157967 10.043717 9.398775 10.279393 3.820019 2.502114 2.519646 5.029555 4.207838 4.923724 0.000000 6.445004 5.388855 2.836034 2.179608 3.389973 4.275384 1.109825 2.828494 2.179198 4.672644 5.264363 5.511986 4.778075 6.304883 5.670855 6.398747 7.578312 8.404347 8.167206 9.613769 9.408017 10.076529 2.633385 3.093991 2.502011 4.217570 4.067519 4.812851 1.779169 0.000000 5.618549 4.478761 2.840056 3.396038 2.179274 4.277550 2.830193 1.109630 2.180275 5.331031 4.592998 6.470502 5.547723 7.572077 6.797317 7.742418 9.102023 9.791219 9.929399 11.122770 11.245449 11.799350 2.631238 4.072796 4.226185 2.493366 3.093574 4.793353 3.841574 2.658866 0.000000 5.699326 5.210289 3.521412 3.986215 2.187450 4.752876 3.511392 1.107329 2.193075 6.075778 5.045170 7.041232 6.635357 8.300003 7.955393 8.733488 10.161035 10.975098 10.900030 12.335192 12.268977 12.939485 3.816683 4.212725 5.035301 2.514107 2.502374 4.890976 4.358236 3.840444 1.779138 0.000000 7.235379 6.564652 4.006769 3.519516 3.516532 5.505729 2.192213 2.192223 1.107305 6.402703 6.336483 7.174927 6.839830 8.207350 7.912623 8.566020 9.837116 10.748503 10.357501 11.994341 11.645866 12.414789 4.199406 3.846303 4.357593 4.351196 3.843687 5.699400 2.538686 2.499952 2.501321 2.539920 0.000000 6.265611 6.159802 3.420721 2.841332 2.836859 4.646811 2.180595 2.179827 1.110058 5.664305 5.614051 6.225639 6.442659 7.379993 7.560326 8.007165 9.344390 10.388890 9.786977 11.665467 11.132994 12.012552 4.069187 2.665971 3.844460 3.839216 2.661497 4.523059 2.503422 3.092497 3.092700 2.501988 1.780698 0.000000 3.997318 4.905880 3.871268 3.785876 4.935303 2.760783 5.304874 6.180348 6.131919 2.176543 3.847452 1.096535 3.430214 2.171283 3.905269 3.452569 4.708364 5.891074 5.093620 7.111785 6.465799 7.365858 4.553359 3.430286 3.464770 5.405954 4.704740 2.349200 5.614247 5.843545 6.681210 6.978550 7.186525 6.003947 0.000000 4.163675 2.637828 3.097286 3.899559 4.381791 2.777736 4.875614 5.270628 5.777350 2.179500 2.907384 3.429639 1.095831 3.910475 2.171247 3.455676 4.708277 5.076942 5.902877 6.450518 7.119786 7.362110 2.475620 4.688857 3.525966 4.389849 5.109934 3.833019 5.653203 4.547992 4.986723 6.229623 6.578691 6.399743 4.340053 0.000000 5.947982 6.433856 5.728763 5.444087 7.063675 4.730112 6.822747 8.176286 7.980738 3.443913 5.658645 2.167877 3.910056 1.095833 3.431106 2.181993 2.756145 4.063469 2.775915 5.036827 4.068353 5.046939 6.079615 5.328976 4.671660 7.521717 7.024853 4.689189 6.938043 7.129744 8.486338 9.101888 8.935354 7.993089 2.485777 5.005661 0.000000 6.082466 4.941782 5.217118 5.490450 6.673464 4.736749 6.452817 7.487144 7.676763 3.441843 5.078802 3.904332 2.164943 3.429822 1.095815 2.181412 2.752141 2.764141 4.062932 4.057404 5.034106 5.039997 4.705004 6.185988 4.677644 6.821320 7.290024 5.581183 6.922665 6.066849 7.200972 8.519434 8.415061 8.262591 5.000844 2.485571 4.344672 0.000000 0.996601 2.389198 4.373370 5.724958 4.385977 3.287879 6.898331 5.834104 6.908877 4.104198 1.968268 4.873007 4.688177 5.967676 5.815887 6.404573 7.747098 8.225522 8.789729 9.580112 10.068716 10.431753 4.652463 5.805435 6.081311 3.717943 4.438155 3.385833 7.825143 7.142491 6.072084 6.167076 7.895458 7.029264 4.907671 4.575157 6.698304 6.486513 0.000000 7.370077 6.608728 7.246777 7.492408 8.690732 6.464807 8.575691 9.642010 9.824010 5.041307 6.671807 5.021513 4.048720 4.055992 2.762766 2.749300 2.183029 1.095977 3.435890 2.169747 3.914132 3.438041 6.860501 8.021728 6.624369 8.781504 9.186891 7.132089 8.958474 8.271769 9.417703 10.652320 10.608363 10.316265 6.024491 4.533404 4.559985 2.274244 7.670881 0.000000 8.006390 8.059239 7.144378 6.580640 8.609945 6.474648 7.678345 9.478590 9.060810 5.060403 7.481537 4.070412 5.039464 2.775555 4.064294 2.753315 2.182603 3.435881 1.095987 3.914424 2.170159 3.438541 7.286135 6.634708 5.580737 9.164715 8.712108 6.619340 7.574889 7.802611 9.649527 10.497529 9.861583 9.187290 4.564351 6.047298 2.291464 4.563376 8.732611 4.348178 0.000000 9.778535 9.097756 9.595474 9.651211 11.081973 8.851277 10.657526 11.970551 12.010514 7.370403 9.140466 7.109666 6.452569 5.895625 5.085479 4.707101 3.454916 2.173125 3.914644 1.095870 3.436655 2.179971 9.217729 10.136011 8.682843 11.234858 11.550423 9.444093 10.885351 10.328806 11.734080 13.011617 12.740790 12.488767 8.022351 6.960977 6.039537 4.549412 10.076509 2.490568 5.010286 0.000000 10.257345 10.199692 9.526322 8.974263 11.025435 8.858855 9.968068 11.851546 11.410571 7.383793 9.744122 6.468484 7.120839 5.094236 5.900286 4.709708 3.454749 3.914413 2.173384 3.436570 1.095891 2.179999 9.549703 9.086931 7.929862 11.541216 11.180285 9.060142 9.799383 9.978531 11.935599 12.896193 12.145195 11.586969 6.984859 8.036671 4.562989 6.038726 10.895839 5.010017 2.491262 4.346237 0.000000 11.020363 10.646875 10.566174 10.285647 12.097512 9.852718 11.269682 12.947139 12.715374 8.318203 10.447946 7.689424 7.687135 6.301607 6.299719 5.445365 3.954231 3.444300 3.444530 2.183232 2.183231 1.095560 10.367495 10.596968 9.235292 12.441596 12.419162 10.256182 11.264366 11.080242 12.851603 14.012863 13.432828 13.056466 8.419273 8.414866 6.054197 6.047044 11.482936 4.342434 4.342848 2.516354 2.516103 0.000000 0.5717817 0.1189578 0.1076100 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= 250 250 251 251 252 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 13051 LenP2D= 41031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.12D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 250 250 250 251 251 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -924.124615156440 -924.198597063809 -0.073981907369 -924.463183052445 -0.264585988635 -923.476182527970 0.987000524474 -924.447061024471 -0.970878496501 -924.560516837401 -0.113455812930 -924.561086821059 -0.000569983658 -924.561374382235 -0.000287561175 -924.561395192999 -0.000020810764 -924.561428308893 -0.000033115894 -924.561428053552 0.000000255341 -924.561428746175 -0.000000692623 -924.561428855391 -0.000000109216 -924.561428886048 -0.000000030657 -924.561428888463 -0.000000002415 -924.561428888630 -0.000000000166 -924.561428888674 -0.000000000044 -924.561428888711 -0.000000000038 -924.561428889 18 9.206748484605e+02 -5.532508559865e+03 1.996953351602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.46818330e-01 2.83423826e-01 4.33666994e-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 37 38 39 40 41 42 43 44 8 8 6 6 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 1 1 0.007703281 -0.011415706 0.028139576 -0.007190716 -0.009799413 -0.069813109 -0.000313264 -0.001437807 0.000616026 -0.006843430 0.002363424 -0.004007482 0.001661991 -0.003135346 -0.004300336 0.004031202 0.003024849 0.005153268 -0.001565136 0.007441417 0.001858589 0.008316354 -0.001395135 -0.000797714 0.004303448 0.005567635 -0.002297041 0.006247386 -0.002593997 0.004894745 0.007112646 0.009389814 0.052731611 0.000982997 0.000473786 0.004423109 0.004671540 -0.001960957 -0.009239492 -0.001665585 0.004350865 0.006025288 -0.001409238 -0.003018761 -0.005457971 -0.009914891 0.001750388 -0.000953096 0.009903747 -0.001866868 0.000963468 0.000621566 -0.004629208 -0.004563133 0.001237918 0.004090774 0.004656658 -0.006146483 -0.007456089 -0.004487010 -0.003816981 0.009204817 0.003575860 -0.010540065 0.001879215 -0.000968829 0.001011256 -0.000344237 0.004808518 0.001997850 -0.001218578 0.002489384 0.000748610 -0.000444741 -0.000062594 -0.000267044 -0.000998418 -0.000762476 -0.001107251 0.001049218 0.002397975 -0.002536206 -0.000973086 -0.012729435 -0.000363756 0.001196101 0.000564911 0.000040095 -0.001397456 -0.001500760 -0.001583283 0.000246939 -0.001024930 0.001347658 -0.000196213 0.000097220 0.000820344 0.001009155 -0.000717687 -0.000457518 -0.001079102 0.002116792 0.003153712 -0.000378016 0.003898742 0.000742447 -0.000417373 -0.000663891 -0.003115644 0.000714950 0.002918436 -0.002413947 0.000332318 -0.003132001 -0.001054817 0.000981236 -0.004589292 0.002331424 -0.003899723 -0.000732052 0.003548741 0.003063136 0.001343179 -0.003071821 -0.003428512 -0.001621472 -0.001966605 0.004409032 0.001206640 -0.005192532 0.000945671 -0.000458192 0.069813109 0.008975744 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -924.573488251049 -924.573836214131 -0.000347963081 -924.573834067719 0.000002146412 -924.573837545300 -0.000003477581 -924.573924507415 -0.000086962115 -924.573924610990 -0.000000103575 -924.573924791287 -0.000000180297 -924.573925015784 -0.000000224497 -924.573925039362 -0.000000023578 -924.573925040869 -0.000000001507 -924.573925041051 -0.000000000181 -924.573925041063 -0.000000000012 -924.573925041 12 9.197552899301e+02 -5.489729723327e+03 1.976065816649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812336 -18.767495 -10.037393 -9.924949 -9.920947 -9.918742 -9.918569 -9.908254 -9.908084 -9.907880 -9.907462 -9.907351 -9.906499 -9.906408 -9.906092 -9.905586 -9.904432 -9.888367 -9.887248 -9.886985 -9.886893 -9.886026 -1.017579 -0.937009 -0.792912 -0.776109 -0.757194 -0.725348 -0.693981 -0.680303 -0.672746 -0.664294 -0.656785 -0.634813 -0.573702 -0.562445 -0.553483 -0.542012 -0.535076 -0.524654 -0.509285 -0.490783 -0.476236 -0.449530 -0.442074 -0.426272 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5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13239 0.85933 0.95676 0.88814 1.25037 1.01649 1.17282 0.49912 0.23072 0.40109 1.13253 0.85915 0.97537 0.85574 1.03430 1.26799 1.07523 0.37930 0.41919 0.23960 1.17435 0.81409 0.72287 0.58759 0.85695 0.85050 0.89785 0.00454 0.01540 0.11425 1.17429 0.81418 0.72111 0.64503 0.91289 0.85368 0.89300 0.18086 0.07389 0.16968 1.17429 0.81418 0.72033 0.64944 0.85663 0.90170 0.90160 0.07995 0.16279 0.18070 1.17426 0.81388 0.71982 0.69625 0.87502 0.84325 0.93343 0.05149 0.05838 0.19054 1.17430 0.81423 0.72222 0.63186 0.85780 0.89368 0.90123 0.06613 0.15833 0.18973 1.17430 0.81423 0.72199 0.63359 0.90076 0.85500 0.89758 0.16767 0.06247 0.18726 1.17431 0.81428 0.72354 0.62174 0.86934 0.87438 0.90814 0.10024 0.10821 0.18984 1.17440 0.81390 0.75222 0.42327 0.88035 0.77971 0.91924 -0.14080 0.20634 -0.30741 1.17471 0.81376 0.80731 0.28967 0.70686 0.88582 0.81768 0.18751 0.12681 0.06189 1.17439 0.81398 0.75023 0.56720 0.91828 0.76982 0.92616 0.12287 0.23768 0.18373 1.17436 0.81395 0.74890 0.57106 0.92400 0.76649 0.92876 0.09041 0.23202 0.14275 1.17437 0.81397 0.74883 0.57278 0.92091 0.76901 0.92435 0.11591 0.24552 0.11491 1.17437 0.81395 0.74838 0.58087 0.91958 0.76536 0.92929 0.08356 0.24158 0.15422 1.17437 0.81386 0.75416 0.45946 0.90334 0.77772 0.91762 -0.10754 0.21663 -0.25800 1.17437 0.81386 0.75496 0.44826 0.90206 0.84029 0.85465 -0.10936 -0.01940 -0.00019 1.17438 0.81401 0.75126 0.55986 0.91765 0.84758 0.84648 0.07248 0.21292 0.19971 1.17438 0.81401 0.75112 0.55882 0.91919 0.84197 0.85085 0.08677 0.18287 0.21824 1.17442 0.81412 0.75466 0.52786 0.91572 0.83562 0.85249 0.03450 0.15197 0.17541 1.17442 0.81412 0.75462 0.52768 0.91351 0.84091 0.84931 0.02523 0.18889 0.14779 1.17442 0.81416 0.75551 0.53161 0.93209 0.82803 0.84146 0.15070 0.11492 0.09961 0.51465 0.24888 0.51279 0.30297 0.51458 0.25809 0.51597 0.26518 0.51292 0.29558 0.51196 0.23619 0.51494 0.28606 0.51325 0.29113 0.51321 0.28864 0.51499 0.28563 0.51528 0.28398 0.51338 0.29836 0.51641 0.24910 0.51279 0.22674 0.51657 0.24578 0.51653 0.24631 0.47352 0.15222 0.51678 0.24408 0.51696 0.24562 0.51616 0.25820 0.51621 0.25864 0.51588 0.25444 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O C C 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 H H -0.407230 -0.238398 -0.038400 -0.438603 -0.441605 -0.356327 -0.409518 -0.414854 -0.384020 0.498784 0.127984 -0.464341 -0.392700 -0.400576 -0.411171 0.348368 0.340491 -0.396325 -0.398210 -0.236773 -0.236481 -0.242518 0.236472 0.184241 0.227331 0.218849 0.191499 0.251844 0.198996 0.195619 0.198149 0.199377 0.200745 0.188259 0.234486 0.260467 0.237654 0.237155 0.374256 0.239142 0.237415 0.225639 0.225151 0.229681 0.00000 -2.19601157e-03 2.78957611e-01 4.28024824e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0056 0.7090 1.0879 1.2986 -118.4389 -127.8250 -128.2595 -1.1390 4.4619 1.6405 6.4022 -2.9839 -3.4183 -1.1390 4.4619 1.6405 -106.6252 -59.9351 -10.3226 5.5275 6.2537 -7.8131 -29.9399 5.2510 12.0353 -34.5023 -10239.5497 -1597.2332 -717.0097 -210.6922 136.3253 -207.5507 -44.7818 17.0145 34.2815 -2080.1722 -1961.2888 -460.1254 90.1821 29.8339 21.2746 0 -924.573925 5.579E-9 7.408E-5 4.7598969,-2.218441,-2.541456,-0.8468466,3.3173458,1.21967 C01 [X(C20H22O2)] -0.002196 0.2789576 0.4280248 @ 0.000027702 -0.000098926 0.000253457 0.000058927 -0.000144286 -0.000354511 -0.000066780 -0.000112544 0.000037097 -0.000060202 0.000017506 -0.000018426 0.000078396 -0.000045160 -0.000037644 0.000111830 0.000203887 -0.000077044 -0.000019779 0.000065057 -0.000005114 0.000053307 -0.000032223 -0.000008157 0.000040588 0.000059127 -0.000018584 -0.000134518 -0.000031333 -0.000000060 -0.000124741 0.000225416 0.000246526 0.000015148 0.000054517 -0.000025348 0.000031790 -0.000009053 0.000023321 0.000042971 0.000003241 0.000147885 0.000046745 0.000001572 -0.000098442 0.000223712 -0.000018196 0.000010069 -0.000236473 -0.000009254 -0.000064714 -0.000049504 -0.000069661 -0.000062357 -0.000022703 0.000107487 0.000076894 -0.000031712 0.000027640 -0.000012950 -0.000043151 -0.000020357 0.000000947 0.000126731 0.000000661 0.000030524 -0.000001492 -0.000007503 0.000008981 0.000024739 -0.000009212 0.000011960 0.000007367 -0.000002508 -0.000012603 -0.000018557 0.000022968 -0.000006220 -0.000013857 0.000027523 0.000027053 -0.000014255 -0.000010925 0.000009193 0.000001396 -0.000020444 0.000003730 0.000007632 -0.000036668 -0.000014223 -0.000025464 -0.000000523 -0.000002066 -0.000018594 -0.000008387 0.000014125 -0.000014233 -0.000013645 -0.000015746 -0.000013031 -0.000019283 0.000005960 0.000023843 -0.000033599 0.000009338 0.000018679 -0.000004930 0.000007181 -0.000045215 0.000004549 -0.000049177 -0.000062760 -0.000016112 0.000035668 0.000008316 -0.000054845 -0.000080230 0.000070459 0.000028769 0.000040675 0.000055232 -0.000031654 -0.000025141 -0.000022414 -0.000007034 0.000014512 -0.000014035 0.000016689 -0.000020745 -0.000022039 0.000001660 -0.000005593 272.21279999999985 AuxInfo=1/0/N:22,9,20,21,7,8,18,19,4,5,14,15,12,13,17,16,3,10,6,11,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.3,22.1/rA:44OO1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s1s2s6;s10;s10;s12;s13;s14s15;s16;s17;s17;s18;s19;s20s21;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s1;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000226173 EM64L-G09RevD.01 8-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:22,9,20,21,7,8,18,19,4,5,14,15,12,13,17,16,3,10,6,11,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.3,22.1/rA:44OO1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s1s2s6;s10;s10;s12;s13;s14s15;s16;s17;s17;s18;s19;s20s21;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s1;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2851.inp" -scrdir="/scratch/" chk=000226173-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226173 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 16 16 12 12 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000354 0.000077 0.045233 0.014091 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.263940e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1669.3346277533 264 616 264 79 79 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:22,9,20,21,7,8,18,19,4,5,14,15,12,13,17,16,3,10,6,11,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.3,22.1/rA:44OO1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s1s2s6;s10;s10;s12;s13;s14s15;s16;s17;s17;s18;s19;s20s21;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s1;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318460 0.000000 3.619935 3.021870 0.000000 4.865512 4.500960 1.549440 0.000000 3.758554 3.414577 1.551206 2.543390 0.000000 2.421871 2.485935 1.565540 2.569659 2.570610 0.000000 6.115356 5.462322 2.560527 1.547582 2.975968 3.950150 0.000000 5.277048 4.607896 2.564462 2.981807 1.547107 3.952442 2.547586 0.000000 6.202513 5.689948 3.004538 2.559257 2.555224 4.452053 1.546632 1.546453 0.000000 3.326903 3.171720 2.589592 3.054559 3.952272 1.534556 4.499538 5.153403 5.404252 0.000000 1.401964 1.251573 2.535233 3.912368 2.994312 1.525804 5.095747 4.430203 5.342555 2.484512 0.000000 4.037319 4.454773 3.653442 3.670602 4.944700 2.562870 5.172589 6.145127 6.158085 1.415974 3.593901 0.000000 4.130620 3.201712 3.212791 3.736552 4.642850 2.573137 4.929755 5.649580 5.962425 1.418901 3.058703 2.433791 0.000000 5.231040 5.450645 4.840890 4.700651 6.237772 3.865265 6.091505 7.345618 7.254869 2.459502 4.766140 1.410262 2.814743 0.000000 5.301058 4.482756 4.513778 4.748225 5.997931 3.868366 5.882902 6.933032 7.085957 2.456624 4.373950 2.808823 1.408244 2.432479 0.000000 5.797680 5.491085 5.222152 5.188773 6.715213 4.407374 6.431250 7.718110 7.694393 2.872905 5.112913 2.465565 2.468593 1.421299 1.422747 0.000000 7.196093 6.859375 6.668677 6.527492 8.180331 5.898511 7.674166 9.124046 9.019155 4.364025 6.556497 3.835136 3.835581 2.538439 2.538175 1.491139 0.000000 7.819766 7.245916 7.510672 7.547821 9.006091 6.740007 8.637633 9.939365 9.963936 5.235674 7.154555 4.951512 4.417555 3.770089 3.035503 2.535240 1.422975 0.000000 8.154512 8.026824 7.462310 7.065629 8.967958 6.745259 8.165758 9.860936 9.562634 5.245919 7.587488 4.429259 4.961113 3.042824 3.774412 2.537696 1.422646 2.439020 0.000000 9.191989 8.639531 8.880317 8.831654 10.389137 8.132386 9.868763 11.286207 11.243905 6.617382 8.560485 6.233316 5.816412 4.956887 4.422251 3.833770 2.467219 1.411022 2.818820 0.000000 9.478309 9.304811 8.839865 8.423558 10.356467 8.136850 9.459039 11.217779 10.890352 6.625589 8.925737 5.826596 6.239910 4.428268 4.959404 3.835433 2.466985 2.818565 1.411195 2.441063 0.000000 9.950633 9.583991 9.481625 9.228029 11.009561 8.757163 10.247083 11.879311 11.674387 7.222651 9.364495 6.609769 6.607858 5.230863 5.229112 4.349805 2.858671 2.450543 2.450880 1.414277 1.414433 0.000000 4.059617 2.766381 1.110416 2.175601 2.169658 2.174774 2.811856 2.809525 3.379537 2.822996 2.748184 4.088718 2.920100 5.088424 4.203686 5.164269 6.549540 7.227175 7.467009 8.588166 8.791703 9.298269 0.000000 4.871726 5.023047 2.180756 1.111455 2.815201 2.786461 2.181688 3.388115 2.835507 3.366867 4.200298 3.640553 4.356872 4.757284 5.321446 5.520314 6.853183 7.990673 7.249322 9.254586 8.622515 9.542759 3.090735 0.000000 5.218809 4.752404 2.192127 1.105970 3.507535 2.801286 2.189320 3.988265 3.516609 2.680941 4.207000 3.138560 3.176427 3.919185 3.945198 4.293951 5.552602 6.598969 6.046286 7.839677 7.380812 8.189661 2.511617 1.780207 0.000000 3.304041 2.803514 2.195527 3.508805 1.107289 2.806484 3.981711 2.182965 3.510347 4.240856 2.618331 5.356407 4.807041 6.648365 6.211277 7.042017 8.514752 9.215097 9.425621 10.618955 10.802605 11.351705 2.501459 3.827425 4.357428 0.000000 3.722563 4.041377 2.181797 2.815332 1.110983 2.787080 3.382797 2.181505 2.831971 4.223660 3.328891 4.960369 5.180077 6.326124 6.496416 7.018837 8.491472 9.424051 9.170413 10.798303 10.577746 11.329117 3.086049 2.630709 3.824694 1.783846 0.000000 2.399846 3.309752 2.186796 2.826581 2.792180 1.105401 4.246836 4.225765 4.597134 2.159149 2.133528 2.615173 3.461674 4.023574 4.615258 4.871396 6.335634 7.302373 7.023016 8.661558 8.427131 9.167075 3.084336 2.588642 3.180732 3.133528 2.549633 0.000000 6.988509 6.471212 3.517416 2.186812 3.980773 4.750947 1.107322 3.511186 2.192903 5.111873 6.026037 5.546836 5.568724 6.330934 6.346339 6.718658 7.848452 8.893798 8.157967 10.043718 9.398775 10.279393 3.820019 2.502114 2.519646 5.029555 4.207838 4.923725 0.000000 6.445004 5.388855 2.836034 2.179608 3.389973 4.275384 1.109825 2.828494 2.179198 4.672644 5.264363 5.511986 4.778074 6.304883 5.670855 6.398747 7.578311 8.404347 8.167206 9.613769 9.408016 10.076528 2.633385 3.093991 2.502011 4.217570 4.067519 4.812851 1.779169 0.000000 5.618549 4.478762 2.840056 3.396038 2.179275 4.277551 2.830193 1.109631 2.180275 5.331032 4.592998 6.470503 5.547723 7.572077 6.797317 7.742418 9.102022 9.791219 9.929399 11.122770 11.245448 11.799349 2.631238 4.072796 4.226185 2.493367 3.093574 4.793353 3.841574 2.658865 0.000000 5.699326 5.210290 3.521412 3.986216 2.187451 4.752876 3.511392 1.107329 2.193075 6.075779 5.045170 7.041232 6.635357 8.300003 7.955393 8.733488 10.161035 10.975099 10.900030 12.335192 12.268976 12.939485 3.816683 4.212724 5.035301 2.514108 2.502374 4.890976 4.358236 3.840444 1.779138 0.000000 7.235379 6.564653 4.006769 3.519517 3.516533 5.505730 2.192214 2.192223 1.107305 6.402704 6.336483 7.174928 6.839831 8.207350 7.912624 8.566021 9.837116 10.748504 10.357501 11.994342 11.645866 12.414789 4.199406 3.846304 4.357593 4.351196 3.843687 5.699401 2.538686 2.499953 2.501320 2.539920 0.000000 6.265612 6.159803 3.420721 2.841333 2.836859 4.646811 2.180595 2.179827 1.110058 5.664305 5.614051 6.225640 6.442659 7.379994 7.560326 8.007166 9.344390 10.388891 9.786978 11.665467 11.132994 12.012552 4.069187 2.665971 3.844460 3.839216 2.661497 4.523059 2.503422 3.092497 3.092700 2.501988 1.780698 0.000000 3.997318 4.905881 3.871268 3.785876 4.935302 2.760783 5.304874 6.180348 6.131919 2.176543 3.847452 1.096535 3.430215 2.171284 3.905269 3.452570 4.708364 5.891075 5.093620 7.111785 6.465799 7.365858 4.553359 3.430286 3.464770 5.405954 4.704740 2.349200 5.614247 5.843544 6.681210 6.978550 7.186526 6.003947 0.000000 4.163675 2.637828 3.097285 3.899559 4.381791 2.777736 4.875614 5.270628 5.777349 2.179500 2.907384 3.429639 1.095831 3.910474 2.171247 3.455676 4.708277 5.076942 5.902877 6.450517 7.119786 7.362109 2.475620 4.688857 3.525965 4.389849 5.109933 3.833020 5.653203 4.547991 4.986723 6.229623 6.578692 6.399743 4.340052 0.000000 5.947981 6.433856 5.728763 5.444086 7.063675 4.730111 6.822747 8.176286 7.980738 3.443913 5.658644 2.167877 3.910056 1.095833 3.431106 2.181993 2.756145 4.063470 2.775915 5.036827 4.068353 5.046940 6.079615 5.328977 4.671661 7.521717 7.024853 4.689190 6.938044 7.129744 8.486338 9.101888 8.935355 7.993090 2.485778 5.005660 0.000000 6.082466 4.941782 5.217118 5.490451 6.673464 4.736750 6.452817 7.487144 7.676763 3.441843 5.078802 3.904332 2.164943 3.429822 1.095815 2.181412 2.752141 2.764141 4.062932 4.057404 5.034106 5.039996 4.705004 6.185989 4.677644 6.821320 7.290024 5.581184 6.922666 6.066849 7.200973 8.519435 8.415062 8.262591 5.000844 2.485572 4.344673 0.000000 0.996601 2.389198 4.373371 5.724958 4.385978 3.287879 6.898332 5.834105 6.908878 4.104198 1.968268 4.873008 4.688177 5.967676 5.815887 6.404574 7.747097 8.225522 8.789729 9.580112 10.068716 10.431753 4.652463 5.805435 6.081312 3.717943 4.438156 3.385833 7.825143 7.142491 6.072085 6.167077 7.895459 7.029265 4.907671 4.575157 6.698304 6.486512 0.000000 7.370077 6.608728 7.246777 7.492408 8.690732 6.464807 8.575691 9.642011 9.824010 5.041307 6.671807 5.021513 4.048720 4.055992 2.762766 2.749300 2.183028 1.095976 3.435890 2.169746 3.914132 3.438040 6.860501 8.021728 6.624369 8.781504 9.186891 7.132089 8.958474 8.271769 9.417703 10.652320 10.608364 10.316266 6.024491 4.533404 4.559985 2.274244 7.670881 0.000000 8.006390 8.059239 7.144378 6.580639 8.609945 6.474648 7.678344 9.478590 9.060810 5.060403 7.481537 4.070411 5.039464 2.775554 4.064294 2.753315 2.182603 3.435882 1.095987 3.914424 2.170158 3.438541 7.286134 6.634708 5.580737 9.164715 8.712107 6.619341 7.574889 7.802611 9.649527 10.497529 9.861583 9.187290 4.564352 6.047298 2.291465 4.563376 8.732611 4.348178 0.000000 9.778535 9.097755 9.595473 9.651210 11.081972 8.851277 10.657526 11.970551 12.010514 7.370402 9.140466 7.109665 6.452569 5.895625 5.085478 4.707101 3.454916 2.173124 3.914644 1.095870 3.436655 2.179971 9.217728 10.136012 8.682843 11.234858 11.550423 9.444094 10.885351 10.328805 11.734079 13.011617 12.740790 12.488767 8.022351 6.960976 6.039537 4.549411 10.076509 2.490568 5.010286 0.000000 10.257345 10.199693 9.526322 8.974263 11.025436 8.858855 9.968068 11.851547 11.410572 7.383793 9.744122 6.468484 7.120840 5.094236 5.900286 4.709708 3.454750 3.914414 2.173384 3.436570 1.095892 2.179999 9.549702 9.086932 7.929862 11.541216 11.180286 9.060143 9.799384 9.978531 11.935599 12.896193 12.145196 11.586970 6.984859 8.036671 4.562989 6.038727 10.895839 5.010017 2.491262 4.346237 0.000000 11.020364 10.646875 10.566174 10.285646 12.097512 9.852719 11.269682 12.947139 12.715374 8.318203 10.447946 7.689424 7.687136 6.301606 6.299719 5.445365 3.954231 3.444300 3.444530 2.183233 2.183231 1.095560 10.367495 10.596968 9.235292 12.441596 12.419162 10.256183 11.264366 11.080242 12.851603 14.012863 13.432829 13.056466 8.419274 8.414866 6.054197 6.047044 11.482936 4.342434 4.342848 2.516355 2.516103 0.000000 C20H22O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:22,9,20,21,7,8,18,19,4,5,14,15,12,13,17,16,3,10,6,11,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.3,22.1/rA:44OO1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s1s2s6;s10;s10;s12;s13;s14s15;s16;s17;s17;s18;s19;s20s21;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s1;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5717816 0.1189578 0.1076100 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= 15576 NPrTT= 79134 LenC2= 13051 LenP2D= 41031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.12D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 249 250 251 251 251 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -924.151988166354 -924.181457237009 -0.029469070655 -924.430476031557 -0.249018794548 -923.270154841761 1.160321189796 -924.448142343605 -1.177987501845 -924.570442189418 -0.122299845812 -924.573238474843 -0.002796285426 -924.573723311456 -0.000484836612 -924.573793602863 -0.000070291407 -924.573802387099 -0.000008784237 -924.573892997378 -0.000090610278 -924.573897650078 -0.000004652700 -924.573893855883 0.000003794195 -924.573898879587 -0.000005023704 -924.573899053153 -0.000000173566 -924.573899055886 -0.000000002733 -924.573899056148 -0.000000000261 -924.573899056189 -0.000000000041 -924.573899056 18 9.197554101760e+02 -5.489729754981e+03 1.976065817996e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231334 IEndB= 231334 NGot= 402653184 MDV= 402508451 LenX= 402508451 LenY= 402438314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652476 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 5.84D+02 1.74D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.03D+02 3.11D+00. 132 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 3.04D-01 4.72D-02. 132 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.62D-04 9.20D-04. 79 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 3.40D-08 2.38D-05. 6 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 4.47D-12 1.53D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 2.49D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 615 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.582 -22.477 171.358 -8.325 -19.151 179.843 512.756 -54.704 278.146 -22.189 -63.832 402.500 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5775.300S Fri Dec 8 23:00:25 2017 -18.81234 -18.76750 -10.03739 -9.92495 -9.92095 -9.91874 -9.91857 -9.90825 -9.90808 -9.90788 -9.90746 -9.90735 -9.90650 -9.90641 -9.90609 -9.90558 -9.90443 -9.88837 -9.88725 -9.88698 -9.88689 -9.88603 -1.01758 -0.93701 -0.79291 -0.77611 -0.75719 -0.72535 -0.69398 -0.68030 -0.67275 -0.66429 -0.65678 -0.63481 -0.57370 -0.56244 -0.55348 -0.54201 -0.53507 -0.52465 -0.50929 -0.49078 -0.47623 -0.44953 -0.44207 -0.42627 -0.42288 -0.41491 -0.40836 -0.39406 -0.39282 -0.38960 -0.38487 -0.38099 -0.37827 -0.37280 -0.36960 -0.35460 -0.34415 -0.33763 -0.33464 -0.32811 -0.32254 -0.31318 -0.31172 -0.30941 -0.29821 -0.29446 -0.29409 -0.28835 -0.27666 -0.27029 -0.26123 -0.25439 -0.24774 -0.23271 -0.22876 -0.22708 -0.20093 -0.06798 -0.04915 -0.04272 -0.03620 -0.00780 0.03766 0.08151 0.08737 0.09030 0.09350 0.10031 0.10291 0.10567 0.11452 0.11786 0.12184 0.12267 0.13095 0.13156 0.13924 0.14072 0.14432 0.15487 0.15935 0.16581 0.17272 0.17618 0.18143 0.18631 0.18964 0.19278 0.19890 0.20359 0.20683 0.21090 0.21375 0.21514 0.21590 0.21850 0.21998 0.22913 0.24176 0.24624 0.25324 0.26371 0.26502 0.27829 0.27902 0.28065 0.29236 0.29732 0.30444 0.30602 0.31460 0.31689 0.31995 0.32955 0.33547 0.33658 0.34018 0.34890 0.35512 0.36264 0.36390 0.36755 0.37410 0.37748 0.38255 0.38860 0.39209 0.39343 0.39480 0.40787 0.41547 0.41590 0.42813 0.43467 0.43640 0.44368 0.44579 0.44862 0.45586 0.46139 0.46934 0.47504 0.48149 0.48702 0.49238 0.49916 0.50270 0.51577 0.52282 0.53095 0.53931 0.54844 0.56822 0.58423 0.59142 0.60727 0.61766 0.62068 0.62819 0.63497 0.64057 0.65055 0.66134 0.66424 0.69415 0.70184 0.71625 0.73933 0.75437 0.76653 0.77129 0.78382 0.80568 0.83702 0.84201 0.85032 0.86220 0.88110 0.89695 0.90511 0.92662 0.93200 0.94711 0.96098 0.96820 0.97707 0.99040 1.00371 1.01313 1.02543 1.02989 1.04286 1.05618 1.06736 1.08222 1.10675 1.11254 1.12392 1.13166 1.15235 1.16760 1.17171 1.19510 1.20334 1.20594 1.21936 1.23019 1.25690 1.26849 1.27394 1.31499 1.33769 1.38713 1.42187 1.47293 1.48283 1.48780 1.54498 1.64834 1.74082 22.29224 22.41876 22.46884 22.50460 22.54697 22.55413 22.58108 22.59563 22.61489 22.61751 22.64095 22.67434 22.67853 22.68556 22.70252 22.70933 22.71936 22.74411 22.77301 22.80133 41.46006 41.55354 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O C C 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 H H -0.407232 -0.238401 -0.038408 -0.438585 -0.441586 -0.356210 -0.409471 -0.414837 -0.384058 0.498724 0.127965 -0.464339 -0.392669 -0.400569 -0.411195 0.348375 0.340502 -0.396319 -0.398206 -0.236773 -0.236474 -0.242528 0.236463 0.184229 0.227321 0.218839 0.191486 0.251810 0.198990 0.195603 0.198141 0.199375 0.200745 0.188265 0.234485 0.260457 0.237648 0.237162 0.374257 0.239138 0.237409 0.225637 0.225147 0.229686 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C C C C C C C C C C C C C C C -0.032975 -0.238401 0.198056 -0.027035 -0.031261 -0.104400 -0.014877 -0.017320 0.004952 0.498724 0.127965 -0.229855 -0.132211 -0.162921 -0.174034 0.348375 0.340502 -0.157181 -0.160798 -0.011136 -0.011327 -0.012842 0.00000 1.96086979e-03 -2.68963872e-01 4.34359878e-01 3.31581721e+02 -2.24766973e+01 1.71358175e+02 -8.32491670e+00 -1.91512240e+01 1.79842816e+02 -3.2125 -0.0008 -0.0004 0.0004 6.1425 8.8217 26.5333 31.5880 41.3747 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5056 31.5286 41.2199 48.8724 72.0115 77.7211 84.4266 102.4346 126.1429 167.2602 201.9938 210.3098 226.0357 289.7076 291.7425 322.7774 340.0010 356.6873 405.2552 410.0126 414.5694 424.9336 428.9562 461.6940 497.4688 538.2796 549.5901 588.6651 611.7438 617.8661 629.1665 642.0362 689.9178 702.5019 734.9394 746.5387 770.9858 782.5776 797.2498 825.2510 841.7289 848.3013 850.1836 854.5668 884.0545 894.4360 901.6728 920.4665 936.1613 956.0130 966.5990 974.3661 975.4929 988.7376 993.8802 996.3218 1018.7302 1039.6606 1041.5073 1053.2827 1057.2086 1072.2215 1080.7690 1084.9154 1113.7468 1118.0153 1137.9645 1173.3332 1185.3725 1190.6023 1193.1973 1209.0746 1211.2314 1236.0948 1257.6132 1258.2900 1269.9610 1290.2435 1296.5019 1305.3524 1309.6520 1324.4957 1331.6040 1334.6392 1338.4493 1342.5481 1344.1841 1361.5456 1372.0592 1376.5214 1413.6921 1438.9903 1457.3638 1461.8353 1463.5260 1468.7511 1476.1802 1476.5262 1515.0545 1567.4742 1588.7001 1612.9659 1619.2258 1653.2466 2952.1682 2954.9344 2965.1157 2967.1689 2968.3455 2974.5695 3023.7432 3026.7235 3029.3310 3032.3790 3036.1451 3043.9597 3120.3913 3122.6070 3126.5882 3129.2016 3140.3668 3144.8378 3148.9811 3152.1818 3165.0289 3499.3678 4.6504 4.2229 6.2517 3.1972 4.0994 4.3230 5.1781 4.1647 5.8918 3.8985 4.6794 2.9509 2.3359 4.7376 4.2242 2.0999 5.4761 4.5580 2.8583 2.9544 3.5775 2.4163 2.9018 2.4650 3.1084 2.1909 2.8404 2.9161 4.2558 3.4904 2.3060 5.6825 3.3422 1.7427 3.6809 4.2985 2.0080 1.4815 2.3324 2.6848 1.7908 1.4657 1.3226 2.0494 2.6593 1.6302 1.6796 1.4592 2.5061 1.7685 1.8536 1.4380 1.4395 4.7956 1.3143 6.5914 2.7907 2.1463 2.0765 1.8851 1.1726 2.6669 1.4130 1.6190 2.3737 1.6060 1.9464 1.0528 1.5641 1.1353 1.5038 1.2566 1.5422 1.5900 1.2713 1.2971 1.3198 2.9911 1.3530 1.4076 1.3723 1.3045 1.4466 1.4259 1.6011 1.6316 1.5029 1.4695 3.1116 4.7041 3.3463 2.3832 1.0896 1.0900 1.0921 1.0805 1.9544 1.1585 2.8199 5.9104 6.4809 6.0329 6.3225 8.1607 1.0657 1.0659 1.0618 1.0626 1.0642 1.0784 1.0963 1.0954 1.0978 1.0888 1.0982 1.1011 1.0873 1.0846 1.0875 1.0872 1.0920 1.0956 1.0961 1.0967 1.1016 1.0638 0.0019 0.0025 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