Gaussian 09 GINC-KIMIK2073 CBGUSER 000287651 EM64L-G09RevD.01 15-Apr-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 300.2228999999998 0 1 AuxInfo=1/0/N:24,13,23,22,21,20,19,18,15,7,6,12,16,14,10,9,11,8,5,17,4,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:44O1OO1CC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s4;s5;s7s9;s5;s8s11;s4;s10;s9;s14;s2s3s11;s15s16;s14;s16;s19;s20s21;s2;s23;s6;s6;s7;s7;s12;s12;s13;s13;s13;s15;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31058.inp" -scrdir="/scratch/" chk=000287651.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287651 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 16 12 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R47 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 16 18 19 19 20 20 21 21 22 23 23 23 24 24 24 8 17 23 17 5 6 8 13 9 11 7 25 26 10 27 28 12 10 15 14 12 17 29 30 31 32 33 16 19 18 34 18 20 35 21 36 22 37 22 38 39 24 40 41 42 43 44 1.201 1.3787 1.4637 1.2121 1.534 1.5348 1.5527 1.5252 1.4605 1.3526 1.5341 1.1083 1.1095 1.5075 1.1139 1.112 1.5207 1.3909 1.4293 1.4407 1.5084 1.4702 1.1112 1.1074 1.098 1.0981 1.0972 1.4198 1.4333 1.3683 1.0978 1.4298 1.4323 1.0894 1.3722 1.0894 1.3712 1.0893 1.425 1.0888 1.0891 1.5142 1.1054 1.1047 1.0963 1.1008 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 17 5 5 5 6 6 8 4 4 9 4 4 4 7 7 25 6 6 6 10 10 27 1 1 4 5 5 10 7 7 9 5 5 12 8 8 8 11 11 29 4 4 4 31 31 32 10 10 16 9 9 18 14 14 18 2 2 3 15 15 16 14 14 21 16 16 22 19 19 22 20 20 21 2 2 2 24 24 40 23 23 23 42 42 43 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 6 8 13 8 13 13 9 11 11 7 25 26 25 26 26 10 27 28 27 28 28 4 12 12 10 15 15 9 14 14 12 17 17 11 29 30 29 30 30 31 32 33 32 33 33 16 19 19 18 34 34 18 20 20 3 11 11 16 35 35 21 36 36 22 37 37 22 38 38 21 39 39 24 40 41 40 41 41 42 43 44 43 44 44 117.8035 107.5307 103.5422 111.9557 111.2734 113.5031 108.6039 116.5354 110.9862 132.2167 111.7058 109.93 109.4986 110.1173 109.6543 105.76 115.724 109.0528 108.3961 107.7839 109.6381 105.7942 126.0582 126.1187 107.8228 119.3074 120.4487 120.2401 122.0941 118.2122 119.6681 112.67 129.1492 118.1336 104.5992 111.8932 111.2426 111.5176 112.4915 105.2675 111.2646 111.1371 111.8419 107.7207 106.966 107.6937 119.2692 122.5665 118.1643 120.7665 118.828 120.4048 119.5804 119.7255 120.6936 121.1967 109.1664 129.6329 120.4323 120.6793 118.8884 121.0859 119.1588 119.7548 120.5439 118.5022 120.9539 120.4149 120.8547 118.7304 120.0654 121.0686 118.8659 109.849 100.6662 108.6037 113.3645 112.6633 110.9511 111.46 111.0962 111.643 107.42 107.7953 107.2091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 17 17 17 6 6 8 8 13 13 5 5 5 8 8 8 13 13 13 5 5 6 6 13 13 5 5 5 6 6 6 8 8 8 4 4 11 11 4 4 9 9 4 4 4 25 25 25 26 26 26 6 6 27 27 28 28 1 1 1 4 4 4 5 5 15 15 5 5 10 10 7 7 9 9 5 5 5 17 17 17 5 5 12 12 10 10 19 19 10 10 16 16 9 9 34 34 14 14 20 20 14 14 18 18 14 14 36 36 16 16 37 37 19 19 38 38 2 2 2 40 40 40 41 41 41 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 17 17 23 23 23 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 15 15 15 15 14 14 14 14 12 12 12 12 12 12 17 17 17 17 16 16 16 16 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 3 11 24 40 41 9 11 9 11 9 11 7 25 26 7 25 26 7 25 26 1 12 1 12 1 12 31 32 33 31 32 33 31 32 33 10 15 10 15 12 17 12 17 10 27 28 10 27 28 10 27 28 9 14 9 14 9 14 11 29 30 11 29 30 7 14 7 14 18 34 18 34 16 19 16 19 8 29 30 8 29 30 2 3 2 3 18 20 18 20 21 36 21 36 16 35 16 35 15 35 15 35 22 37 22 37 22 38 22 38 21 39 21 39 20 39 20 39 42 43 44 42 43 44 42 43 44 0.8706 -178.4732 78.3999 -161.7964 -45.2248 53.0342 -121.8136 170.9035 -3.9444 -72.2948 112.8573 -56.6791 -179.2341 64.9884 -169.4169 68.0281 -47.7494 67.7194 -54.8356 -170.6131 -174.1901 5.9994 -58.9594 121.2301 66.6754 -113.1352 63.9415 -176.0167 -55.618 -58.0278 62.0141 -177.5872 177.6504 -62.3078 58.091 -26.8851 152.3957 146.6145 -34.1047 0.2966 177.7151 -173.4757 3.9428 36.8782 -84.7944 160.4767 159.326 37.6534 -77.0755 -84.6994 153.628 38.8991 -9.221 172.628 113.1276 -65.0234 -132.1672 49.6819 174.3096 53.4353 -63.9967 -5.88 -126.7543 115.8137 3.6536 -178.2216 -175.6288 2.496 179.0632 -1.2472 -1.6627 178.0269 176.6119 -3.3619 -1.5853 178.4409 3.5794 124.7025 -117.2893 -174.1506 -53.0274 64.9807 -139.827 40.9017 37.4717 -141.7995 -0.1699 -179.9028 179.8049 0.072 179.9026 -0.3511 -0.0714 179.6749 -0.129 179.9611 -179.8136 0.2764 1.0238 -179.0646 -179.2459 0.6656 -0.014 -179.9448 -179.7439 0.3253 0.0117 179.932 -179.733 0.1872 -0.0472 -179.9822 179.8819 -0.0531 0.0488 179.9852 -179.8731 0.0633 171.6842 -68.5512 51.0689 59.9499 179.7145 -60.6654 -67.0985 52.6661 172.2862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 17020 NPrTT= 87300 LenC2= 14750 LenP2D= 46617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.46D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00294 0.00439 0.00533 0.00578 0.00849 0.00978 0.01141 0.01287 0.01396 0.01639 0.01680 0.01706 0.01719 0.01825 0.01934 0.01941 0.01992 0.02036 0.02053 0.02063 0.02104 0.02165 0.02194 0.02274 0.02297 0.03199 0.03575 0.04312 0.04844 0.05022 0.05212 0.05577 0.05592 0.05672 0.05676 0.05731 0.05811 0.06093 0.06394 0.06875 0.07609 0.07860 0.07939 0.08777 0.09705 0.10027 0.11546 0.11671 0.13813 0.13826 0.15111 0.15983 0.15990 0.15999 0.16000 0.16000 0.16001 0.16006 0.16017 0.16024 0.16041 0.16440 0.16541 0.20075 0.21987 0.22296 0.22466 0.22563 0.23360 0.23909 0.24450 0.24540 0.24869 0.24920 0.24985 0.25307 0.25790 0.26857 0.27239 0.27745 0.28377 0.29427 0.29818 0.30782 0.30933 0.31255 0.32190 0.32286 0.32405 0.32649 0.32776 0.32847 0.33158 0.33232 0.33602 0.33765 0.33888 0.33940 0.33993 0.34071 0.34179 0.34602 0.34883 0.34888 0.34906 0.34945 0.35066 0.35550 0.36877 0.36986 0.38216 0.38638 0.39478 0.40611 0.40950 0.42651 0.44162 0.46548 0.48630 0.49534 0.50013 0.50593 0.72758 0.87294 1.02027 RFO step: Lambda=-8.03841721D-08. 1 2 0.00063953 0.00000037 0.00000023 0.00000004 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 R47 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 A83 A84 A85 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 2.36973 2.66678 2.82213 2.38272 2.89938 2.92448 2.90789 2.94713 2.79686 2.63283 2.91047 2.08824 2.09231 2.88692 2.09657 2.09133 2.87884 2.69317 2.72720 2.73253 2.88349 2.79589 2.08872 2.09438 2.08435 2.08733 2.08792 2.73814 2.71872 2.62189 2.06132 2.70600 2.70684 2.07163 2.64026 2.06707 2.63857 2.07196 2.70176 2.07043 2.07017 2.89435 2.08261 2.08618 2.08999 2.08387 2.08592 2.02875 1.90079 1.82205 1.95535 1.95500 1.95042 1.87677 2.02285 1.92206 2.33714 1.92600 1.91538 1.89932 1.93434 1.91580 1.87193 1.99796 1.91540 1.89560 1.89576 1.91040 1.84238 2.18072 2.20572 1.89671 2.08063 2.12408 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0.00020 0.00027 -0.00009 -0.00017 -0.00005 -0.00013 0.00001 0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00004 0.00004 -0.00005 0.00001 -0.00005 0.00001 0.00003 -0.00003 0.00003 -0.00002 -0.00040 -0.00033 -0.00054 -0.00018 -0.00011 -0.00032 -0.00022 -0.00015 -0.00037 2.36959 2.66672 2.82210 2.38265 2.89942 2.92444 2.90784 2.94723 2.79679 2.63286 2.91038 2.08825 2.09232 2.88689 2.09657 2.09134 2.87879 2.69313 2.72723 2.73257 2.88357 2.79578 2.08867 2.09445 2.08434 2.08731 2.08792 2.73811 2.71873 2.62185 2.06133 2.70599 2.70684 2.07162 2.64024 2.06707 2.63854 2.07195 2.70176 2.07041 2.07017 2.89441 2.08256 2.08619 2.09000 2.08385 2.08592 2.02883 1.90091 1.82207 1.95522 1.95517 1.95043 1.87658 2.02292 1.92200 2.33713 1.92603 1.91537 1.89926 1.93440 1.91586 1.87184 1.99795 1.91538 1.89561 1.89582 1.91037 1.84236 2.18080 2.20569 1.89666 2.08073 2.12405 2.07760 2.13674 2.05625 2.09020 1.95076 2.28397 2.04715 1.82125 1.94204 1.92831 1.96708 1.97334 1.83462 1.94054 1.90738 1.93875 1.90605 1.87833 1.89182 2.09463 2.13439 2.05414 2.12038 2.06612 2.09658 2.07207 2.09159 2.11953 2.11128 1.90847 2.26335 2.11142 2.09370 2.07806 2.11819 2.09192 2.07306 2.11028 2.06990 2.10300 2.10281 2.09297 2.08740 2.08933 2.10223 2.09163 1.93340 1.80680 1.89660 1.95512 1.94164 1.92519 1.91430 1.93387 1.93580 1.88786 1.88808 1.90271 0.01059 -3.11775 1.50606 -2.67848 -0.63196 0.89020 -2.20740 2.98135 -0.11625 -1.27641 1.90917 -1.06126 3.08526 1.04193 -3.06783 1.07868 -0.96465 1.10819 -1.02848 -3.07181 -3.00272 0.14760 -0.94848 2.20184 1.20095 -1.93191 1.08757 -3.09029 -1.00377 -1.05115 1.05418 3.14070 3.07970 -1.09816 0.98836 -0.33442 2.76371 2.74983 -0.43523 0.04094 3.12512 -3.04571 0.03847 0.70184 -1.43481 2.84240 2.82730 0.69065 -1.31532 -1.39136 2.75517 0.74920 -0.14391 2.99837 2.00333 -1.13758 -2.27645 0.86583 3.02551 0.89949 -1.13154 -0.12497 -2.25099 2.00117 -0.05480 3.08610 3.12909 -0.01320 -3.08798 0.06948 0.01022 -3.11551 -3.13373 0.01531 0.00853 -3.12562 0.05301 2.16243 -2.04314 -3.03973 -0.93031 1.14731 -2.91397 0.24239 0.16762 -2.95921 -0.00051 -3.13993 3.13397 -0.00545 3.13702 0.00108 0.00271 -3.13323 -0.00219 3.13728 3.12327 -0.02045 -0.00267 3.14103 3.13671 -0.00277 0.00351 -3.13895 -3.13585 0.00487 0.00206 -3.14004 3.13807 -0.00403 0.00133 -3.14131 -3.13938 0.00117 -0.00415 3.13848 3.13795 -0.00261 3.05124 -1.14893 0.96676 1.04348 3.12649 -1.04100 -1.12036 0.96265 3.07834 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000013 0.004087 0.000640 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.295365e-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 R47 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 16 18 19 19 20 20 21 21 22 23 23 23 24 24 24 8 17 23 17 5 6 8 13 9 11 7 25 26 10 27 28 12 10 15 14 12 17 29 30 31 32 33 16 19 18 34 18 20 35 21 36 22 37 22 38 39 24 40 41 42 43 44 1.254 1.4112 1.4934 1.2609 1.5343 1.5476 1.5388 1.5596 1.48 1.3932 1.5402 1.105 1.1072 1.5277 1.1095 1.1067 1.5234 1.4252 1.4432 1.446 1.5259 1.4795 1.1053 1.1083 1.103 1.1046 1.1049 1.449 1.4387 1.3874 1.0908 1.432 1.4324 1.0963 1.3972 1.0938 1.3963 1.0964 1.4297 1.0956 1.0955 1.5316 1.1021 1.104 1.106 1.1027 1.1038 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A83 A84 A85 17 5 5 5 6 6 8 4 4 9 4 4 4 7 7 25 6 6 6 10 10 27 1 1 4 5 5 10 7 7 9 5 5 12 8 8 8 11 11 29 4 4 4 31 31 32 10 10 16 9 9 18 14 14 18 2 2 3 15 15 16 14 14 21 16 16 22 19 19 22 20 20 21 2 2 2 24 24 40 23 23 23 42 42 43 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 6 8 13 8 13 13 9 11 11 7 25 26 25 26 26 10 27 28 27 28 28 4 12 12 10 15 15 9 14 14 12 17 17 11 29 30 29 30 30 31 32 33 32 33 33 16 19 19 18 34 34 18 20 20 3 11 11 16 35 35 21 36 36 22 37 37 22 38 38 21 39 39 24 40 41 40 41 41 42 43 44 43 44 44 116.2391 108.9073 104.396 112.0334 112.013 111.7507 107.5308 115.901 110.1257 133.9081 110.3514 109.743 108.8228 110.8297 109.7674 107.2539 114.4744 109.7441 108.6097 108.6192 109.4577 105.5605 124.946 126.3785 108.6733 119.2114 121.7009 119.0412 122.4282 117.8142 119.7575 111.7718 130.8607 117.2929 104.3507 111.2519 110.4929 112.6975 113.0812 105.1149 111.1855 109.2874 111.0824 109.206 107.6212 108.3912 120.0139 122.2897 117.6951 121.4871 118.3786 120.1279 118.7213 119.8386 121.4399 120.9636 109.3473 129.684 120.9751 119.9611 119.0636 121.3622 119.8588 118.7782 120.9101 118.5957 120.4942 120.4833 119.9181 119.5987 119.7098 120.4498 119.8403 110.771 103.5334 108.6628 112.0223 111.2454 110.3036 109.6613 110.8085 110.9147 108.1706 108.1821 109.0226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 23 23 17 17 17 6 6 8 8 13 13 5 5 5 8 8 8 13 13 13 5 5 6 6 13 13 5 5 5 6 6 6 8 8 8 4 4 11 11 4 4 9 9 4 4 4 25 25 25 26 26 26 6 6 27 27 28 28 1 1 1 4 4 4 5 5 15 15 5 5 10 10 7 7 9 9 5 5 5 17 17 17 5 5 12 12 10 10 19 19 10 10 16 16 9 9 34 34 14 14 20 20 14 14 18 18 14 14 36 36 16 16 37 37 19 19 38 38 2 2 2 40 40 40 41 41 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 17 17 23 23 23 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 15 15 15 15 14 14 14 14 12 12 12 12 12 12 17 17 17 17 16 16 16 16 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 3 11 24 40 41 9 11 9 11 9 11 7 25 26 7 25 26 7 25 26 1 12 1 12 1 12 31 32 33 31 32 33 31 32 33 10 15 10 15 12 17 12 17 10 27 28 10 27 28 10 27 28 9 14 9 14 9 14 11 29 30 11 29 30 7 14 7 14 18 34 18 34 16 19 16 19 8 29 30 8 29 30 2 3 2 3 18 20 18 20 21 36 21 36 16 35 16 35 15 35 15 35 22 37 22 37 22 38 22 38 21 39 21 39 20 39 20 39 42 43 44 42 43 44 42 43 0.6202 -178.6331 86.2712 -153.4785 -36.2198 51.0362 -126.4407 170.835 -6.6419 -73.1017 109.4215 -60.8152 176.7675 59.6849 -175.7727 61.8101 -55.2725 63.4896 -58.9277 -176.0103 -172.1022 8.4108 -54.4163 126.0966 68.7375 -110.7496 62.3321 -177.0426 -57.4944 -60.2041 60.4213 179.9694 176.4814 -62.8932 56.6549 -19.1907 158.3057 157.5202 -24.9834 2.3624 179.0751 -174.4867 2.226 40.202 -82.2156 162.8492 161.9788 39.5612 -75.374 -79.7303 157.8521 42.9168 -8.2329 171.8199 114.7937 -65.1534 -130.4193 49.6335 173.4164 51.6231 -64.7388 -7.1058 -128.8991 114.739 -3.1321 176.8141 179.3042 -0.7496 -176.9167 3.9992 0.5839 -178.5002 -179.5682 0.8634 0.4831 -179.0852 2.993 123.8274 -117.1287 -174.2098 -53.3754 65.6685 -166.9775 13.8546 9.5871 -169.5809 -0.0296 -179.903 179.5583 -0.3151 179.7374 0.0617 0.1595 -179.5162 -0.1295 179.7443 178.9389 -1.1873 -0.1478 179.9773 179.7235 -0.1514 0.2009 -179.8491 -179.669 0.2811 0.1162 -179.9124 179.7953 -0.2333 0.0786 -179.9842 -179.8705 0.0667 -0.2391 179.8233 179.7894 -0.1481 174.8462 -65.8104 55.422 59.7974 179.1409 -59.6267 -64.1792 55.1642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2228999999998 AuxInfo=1/0/N:24,13,23,22,21,20,19,18,15,7,6,12,16,14,10,9,11,8,5,17,4,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:44O1OO1CC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s4;s5;s7s9;s5;s8s11;s4;s10;s9;s14;s2s3s11;s15s16;s14;s16;s19;s20s21;s2;s23;s6;s6;s7;s7;s12;s12;s13;s13;s13;s15;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.086027 0.000000 5.946556 2.258611 0.000000 2.459419 4.581488 4.604794 0.000000 3.592546 3.548903 3.175724 1.534010 0.000000 3.080378 5.363070 5.559018 1.534757 2.475276 0.000000 4.563945 6.065082 5.798738 2.539777 2.907872 1.534092 0.000000 1.201002 4.156108 4.801102 1.552744 2.424812 2.548676 3.909545 0.000000 4.899152 4.392326 3.457433 2.547164 1.460495 2.926656 2.536759 3.792675 0.000000 5.263956 5.528301 4.796969 2.893992 2.460950 2.575565 1.507500 4.334021 1.390878 0.000000 3.563164 2.322346 2.429866 2.380988 1.352644 3.440851 4.147427 2.396666 2.572460 3.715833 0.000000 2.430647 2.766606 3.649963 2.483740 2.382766 3.594308 4.743134 1.520695 3.820732 4.742710 1.508370 0.000000 3.076153 5.717466 5.346433 1.525232 2.535571 2.559078 3.134067 2.499687 3.191221 3.442733 3.418403 3.479053 0.000000 6.694371 6.571687 5.566849 4.317463 3.784487 3.892280 2.530152 5.773489 2.448248 1.440714 4.966308 6.117737 4.675539 0.000000 6.087246 4.526223 2.939725 3.825825 2.508364 4.355450 3.844308 4.922311 1.429349 2.445412 3.169996 4.616802 4.259033 2.824421 0.000000 7.591366 6.639867 5.244333 5.163274 4.284082 5.042701 3.833034 6.554968 2.823704 2.468160 5.282409 6.625475 5.454314 1.419837 2.428705 0.000000 4.892158 1.378698 1.212132 3.824261 2.549946 4.762429 5.266494 3.784746 3.263628 4.537440 1.470210 2.555003 4.780814 5.548128 3.270324 5.532724 0.000000 7.305179 5.701598 4.021907 4.942128 3.763146 5.211737 4.335940 6.171965 2.432310 2.830089 4.513413 5.959987 5.256367 2.462669 1.368284 1.429847 4.513388 0.000000 7.458063 7.817456 6.965752 5.219949 4.980930 4.449178 2.928324 6.683776 3.775252 2.520564 6.207162 7.227673 5.507698 1.433340 4.256821 2.447764 6.877952 3.760052 0.000000 8.987674 7.918665 6.440210 6.557000 5.716246 6.329004 4.995856 7.972390 4.255943 3.779805 6.692171 8.052458 6.769223 2.466603 3.736322 1.432295 6.841599 2.487304 2.806643 0.000000 8.822808 8.876824 7.856007 6.550643 6.203637 5.821031 4.300016 8.025185 4.891006 3.770874 7.390188 8.499553 6.763641 2.443002 5.073347 2.813026 7.916758 4.242864 1.372158 2.422554 0.000000 9.520934 8.924433 7.627174 7.136768 6.519744 6.648002 5.179577 8.603808 5.089779 4.274028 7.604231 8.870033 7.323673 2.833646 4.863147 2.434733 7.902971 3.739569 2.427606 1.371225 1.425007 0.000000 6.505975 1.463693 2.701674 6.013205 4.872739 6.762683 7.351177 5.608345 5.508594 6.668547 3.697569 4.179764 7.103092 7.546912 5.345122 7.406306 2.434286 6.360032 8.813180 8.562101 9.754226 9.642174 0.000000 7.002582 2.437300 3.141152 6.695489 5.612605 7.682147 8.338049 6.162637 6.344658 7.624279 4.353172 4.648528 7.568131 8.533036 6.061056 8.303952 3.112319 7.116216 9.871583 9.463983 10.813386 10.628874 1.514239 0.000000 2.958491 6.249606 6.568243 2.177958 3.451393 1.108321 2.179772 2.860294 3.961481 3.489279 4.334639 4.186548 2.778099 4.693817 5.385005 5.933856 5.722977 6.203176 5.019612 7.154698 6.373763 7.337995 7.678962 8.546782 0.000000 3.192056 4.925985 5.485748 2.173307 2.746515 1.109517 2.174730 2.691794 3.285079 3.039031 3.401260 3.488333 3.500538 4.297363 4.651157 5.397249 4.577919 5.526598 4.843404 6.668867 6.183384 6.995032 6.280483 7.334071 1.768446 0.000000 4.931234 6.978558 6.554017 2.991214 3.599786 2.170245 1.113929 4.410423 3.191620 2.130534 4.902226 5.413579 3.043824 2.827457 4.390838 4.133342 6.087881 4.758361 2.951204 5.165976 4.243986 5.211164 8.288888 9.180938 2.376991 3.054291 0.000000 5.215559 6.561450 6.461483 3.463871 3.765977 2.160264 1.112014 4.659785 3.317791 2.153115 4.892932 5.466541 4.196353 2.748352 4.527759 4.121115 5.906842 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6.471259 4.242686 5.966912 4.706583 6.310330 5.483598 7.128426 3.461707 3.956638 5.316614 6.812816 6.264801 3.471002 2.155457 2.185731 5.121645 1.096258 4.653767 2.724450 4.907305 4.115504 6.926767 7.300606 7.338420 6.485961 5.925192 5.924869 7.448654 7.310043 5.682307 7.307748 6.355911 2.482524 0.000000 7.052563 8.687842 7.544600 5.022544 5.170603 4.052799 2.555757 6.458065 4.184716 2.769282 6.523885 7.302724 5.181241 2.198474 4.943190 3.469584 7.480717 4.670121 1.093848 3.924053 2.149436 3.437612 9.850959 10.663657 4.432377 4.496471 2.396720 2.164710 7.907714 8.125511 4.427778 5.512635 6.111142 6.018182 5.620807 0.000000 9.806856 8.747122 6.614498 7.341727 6.393802 7.259421 6.012754 8.721809 4.935359 4.685552 7.314919 8.732203 7.499106 3.478332 4.098991 2.181129 7.375674 2.716476 3.926886 1.096435 3.444292 2.169211 9.292641 9.761468 8.158438 7.502954 6.239685 6.147877 9.379978 9.338856 6.668679 8.389659 7.828504 4.795806 2.481173 5.020482 0.000000 9.474559 10.531328 9.007274 7.311483 7.191100 6.473598 4.948536 8.795726 5.931807 4.687337 8.506296 9.491075 7.355056 3.463094 6.188370 3.936290 9.228223 5.368148 2.163201 3.432156 1.095622 2.189028 11.522590 12.271753 6.902041 6.843611 4.756912 4.539849 10.110993 10.282080 6.447980 7.764311 8.159707 7.260526 5.985507 2.470241 4.345758 0.000000 10.649938 10.577117 8.653933 8.253668 7.687382 7.766466 6.284545 9.744280 6.232602 5.412512 8.843231 10.098344 8.313866 3.966626 5.890346 3.456126 9.206698 4.663533 3.441296 2.167952 2.191537 1.095488 11.309123 11.911778 8.448783 8.071638 6.277610 6.109367 10.743195 10.807258 7.367787 8.979196 8.883541 6.809175 4.820957 4.332094 2.507834 2.515963 0.000000 6.740177 2.053076 3.724077 6.642600 5.709105 7.544959 8.403403 5.960090 6.591503 7.858447 4.384822 4.484629 7.694299 8.894961 6.519271 8.824361 3.289224 7.689955 10.211690 10.065586 11.265439 11.203118 1.102071 2.196883 8.296666 7.057021 9.256977 8.943858 3.952938 4.501254 8.327757 8.415481 7.354341 5.705447 7.898851 10.502780 10.210242 12.256162 12.152768 0.000000 7.126241 2.122293 2.399839 6.370752 5.121581 7.229078 7.778334 6.109783 5.642496 6.952141 4.000031 4.704858 7.385648 7.781331 5.246965 7.483684 2.581438 6.262800 9.146490 8.622884 10.064859 9.832925 1.103959 2.188608 8.144923 6.799348 8.646099 8.306050 4.478957 4.888318 7.800269 8.271724 7.088976 4.361220 6.325066 9.594457 8.652377 11.096657 10.722056 1.810421 0.000000 8.279891 3.442748 4.115164 7.869616 6.768086 9.021708 9.673189 7.386413 7.451084 8.855170 5.518965 5.878287 8.568057 9.722455 6.984224 9.348876 4.214742 8.012014 11.139032 10.469931 12.057769 11.755657 2.170010 1.105977 9.837870 8.763134 10.394889 10.364380 5.742052 5.561005 9.068861 9.403669 7.972063 5.951783 7.937079 11.600485 10.396350 13.119299 12.625361 2.535024 2.552897 0.000000 7.306976 2.801762 2.853491 6.560812 5.407295 7.804066 8.329499 6.296718 6.011784 7.436272 4.292001 4.883560 7.091527 8.275158 5.497581 7.889551 3.060568 6.545587 9.703730 9.030257 10.614712 10.315133 2.182179 1.102737 8.649057 7.712309 8.958796 9.109663 5.065069 4.555307 7.498533 7.992831 6.451236 4.449281 6.507111 10.190831 8.986352 11.682043 11.197868 3.110006 2.511521 1.788818 0.000000 6.882436 2.721600 4.001030 6.773155 5.918492 8.053200 8.871433 6.101245 6.865963 8.246299 4.605587 4.622815 7.351164 9.288962 6.682004 9.132986 3.639446 7.884841 10.672677 10.380987 11.720140 11.591981 2.184339 1.103820 8.746204 7.904202 9.499912 9.655546 4.571017 4.078103 7.985118 8.080343 6.674993 5.733236 8.012020 11.008037 10.461837 12.749232 12.539309 2.551888 3.106183 1.789826 1.796645 0.000000 0.3835352 0.1535383 0.1148829 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= 271 271 271 271 271 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 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= 17020 NPrTT= 87300 LenC2= 14602 LenP2D= 46063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.46D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 269 269 269 270 270 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1036.12364226738 -1036.14548439800 -0.021842130622 -1036.39285746588 -0.247373067883 -1035.66863024039 0.724227225490 -1036.49554626657 -0.826916026173 -1036.55369460638 -0.058148339815 -1036.55730342185 -0.003608815469 -1036.55738155286 -0.000078131005 -1036.55742201507 -0.000040462214 -1036.55742677732 -0.000004762252 -1036.55741957711 0.000007200210 -1036.55743219659 -0.000012619478 -1036.55742909258 0.000003104014 -1036.55743251529 -0.000003422714 -1036.55743263271 -0.000000117415 -1036.55743263398 -0.000000001278 -1036.55743263426 -0.000000000279 -1036.55743263438 -0.000000000120 -1036.55743263436 0.000000000027 -1036.55743263 19 1.032606686129e+03 -6.420014718435e+03 2.348432379937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 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. 3.00312390e-01 5.54895933e-01 2.43454669e-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 8 6 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 -0.026669808 -0.074263409 0.010820134 -0.007771418 -0.016863056 0.011737096 0.024383798 0.055284803 -0.037428451 -0.008660955 0.008263531 0.007463191 0.014892018 -0.017778693 -0.003978574 -0.000730059 -0.008569754 0.008161430 0.006332815 -0.009586001 0.004264384 0.029014062 0.067786897 -0.011046146 -0.011880786 0.007317926 -0.003948353 0.014067416 -0.005058807 0.004494532 -0.015744968 0.004389718 -0.003295789 -0.010820362 0.005102504 0.005841019 0.006650821 -0.004633601 -0.008444286 -0.003186858 -0.011549739 0.003618654 -0.015148824 0.004720518 -0.005763209 0.004162330 0.017280624 -0.005662737 -0.012560178 -0.041930060 0.025698932 0.012616226 0.005630041 0.000158228 -0.014909292 -0.010612017 0.000763438 -0.014611207 0.006187384 -0.006381377 0.015402445 0.006323044 0.000876397 0.016162245 -0.005036035 0.006073401 -0.001438181 0.001223129 0.010396018 -0.003654004 0.004401145 -0.009318593 0.000194734 0.001026065 -0.000456164 -0.000197426 0.001595380 -0.001730736 -0.000048438 0.001142303 0.002309453 -0.001196808 -0.001181153 -0.003108315 0.001424789 -0.002200169 -0.002459393 -0.000820492 -0.001877568 -0.000968340 0.004163013 0.001491584 -0.001000255 -0.001253173 -0.004706752 0.001697360 -0.003483773 0.002285903 -0.003317828 0.003705408 -0.002102861 0.002151968 0.000534993 0.003902632 -0.002161746 0.000949109 -0.002821718 0.000978878 0.000318569 0.004348267 -0.001862355 0.003183828 -0.002875287 0.002131361 0.003624120 0.002837626 -0.000330518 -0.001422749 0.007224342 -0.001587400 -0.001947434 0.002047459 0.000152792 -0.002637530 0.004911106 0.002667029 0.002106840 0.000979759 -0.000527557 -0.003094858 -0.004057010 0.002322427 0.074263409 0.013740844 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1036.57436408562 -1036.57437736138 -0.000013275765 -1036.57438284209 -0.000005480706 -1036.57460179516 -0.000218953078 -1036.57460829568 -0.000006500512 -1036.57460213618 0.000006159494 -1036.57460974697 -0.000007610785 -1036.57461001675 -0.000000269778 -1036.57461001872 -0.000000001971 -1036.57461001913 -0.000000000409 -1036.57461001921 -0.000000000080 -1036.57461001921 -0.000000000001 -1036.57461002 12 1.031396216439e+03 -6.362582860645e+03 2.320474184707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802326 -18.763077 -18.758567 -10.030182 -9.990928 -9.955642 -9.939978 -9.932732 -9.930027 -9.927787 -9.925895 -9.920859 -9.920267 -9.912830 -9.912425 -9.912208 -9.911504 -9.911130 -9.910580 -9.908297 -9.903400 -9.898736 -9.897188 -9.894504 -1.002368 -0.958895 -0.924829 -0.813585 -0.793751 -0.754119 -0.737775 -0.712556 -0.697890 -0.689043 -0.672966 -0.652741 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6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13254 0.85912 0.97957 0.85356 1.30846 1.09693 0.96269 0.40384 0.23341 0.34456 1.13241 0.85927 0.95002 0.90704 1.04292 1.13189 1.23465 0.23198 0.33658 0.45562 1.13251 0.85917 0.97080 0.87012 1.22811 1.10299 1.05144 0.40411 0.25887 0.39432 1.17430 0.81381 0.71866 0.58972 0.87955 0.86195 0.86390 0.00718 0.01386 0.02052 1.17446 0.81358 0.75250 0.50468 0.92359 0.90281 0.72431 -0.12103 -0.07964 0.19409 1.17428 0.81412 0.72011 0.66816 0.84901 0.92330 0.89127 0.06156 0.24022 0.17165 1.17422 0.81413 0.71815 0.66927 0.89266 0.87153 0.92190 0.16172 0.13549 0.21144 1.17470 0.81368 0.79346 0.37799 0.91931 0.87535 0.63926 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1.17440 0.81409 0.75293 0.54011 0.93648 0.90414 0.76551 0.11295 0.03030 0.23294 1.17441 0.81413 0.75450 0.54052 0.94024 0.90263 0.76151 0.11464 0.01748 0.22429 1.17444 0.81419 0.75118 0.60069 0.89707 0.75099 0.92533 0.12369 0.09311 0.12296 1.17423 0.81439 0.72797 0.67440 0.92195 0.91954 0.87568 0.21172 0.20613 0.14113 0.51149 0.23811 0.51341 0.25365 0.51123 0.24989 0.51190 0.25097 0.50129 0.21704 0.50232 0.23056 0.51110 0.24193 0.50836 0.24561 0.51012 0.26164 0.50569 0.18533 0.51557 0.24524 0.51976 0.23138 0.51585 0.23961 0.51610 0.25596 0.51588 0.25367 0.51597 0.26209 0.51003 0.25555 0.50713 0.27532 0.50851 0.24163 0.50872 0.26558 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 O C 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 -0.174676 -0.282377 -0.272440 0.056564 0.210664 -0.513661 -0.570509 0.068548 0.196167 0.133942 0.034742 -0.602177 -0.756986 0.186826 -0.396353 0.418093 0.151266 -0.524155 -0.376226 -0.437073 -0.263856 -0.244338 -0.253653 -0.667147 0.250396 0.232935 0.238882 0.237135 0.281674 0.267119 0.246970 0.246027 0.228243 0.308978 0.239193 0.248854 0.244544 0.227940 0.230456 0.221937 0.234420 0.217549 0.249859 0.225703 0.00000 4.34649109e-01 5.09362083e-01 -8.68553332e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1048 1.2947 -0.2208 1.7162 -120.2167 -144.9476 -140.3108 -15.9891 0.9898 -0.0352 14.9416 -9.7893 -5.1524 -15.9891 0.9898 -0.0352 37.7491 72.0542 14.6154 62.9783 84.1238 11.8882 -14.1314 -7.8672 -5.2231 -23.6460 -7530.5481 -3481.3134 -469.9537 -159.2660 41.3630 -110.9370 60.3669 39.8916 52.1227 -1871.2154 -1545.0835 -614.1352 20.8361 -5.9360 31.3207 0 -1036.57461 5.628E-9 2.729E-5 11.1087498,-7.2780777,-3.8306721,-11.8875279,0.7358686,-0.0262021 C01 [X(C21H20O3)] 0.4346491 0.5093621 -0.0868553 @ 0.000036667 0.000142589 -0.000001574 0.000042713 -0.000014907 -0.000025181 0.000006894 -0.000041260 -0.000018537 -0.000035412 0.000003670 0.000052838 0.000056829 0.000008677 -0.000011219 0.000060568 0.000014558 -0.000008924 -0.000033243 -0.000004028 0.000001921 -0.000046996 -0.000126106 -0.000043537 -0.000030699 -0.000061069 -0.000001057 -0.000013296 0.000014506 -0.000018368 -0.000018267 0.000077203 -0.000021661 0.000011553 -0.000073456 0.000052876 0.000009228 -0.000006109 -0.000024138 0.000008283 0.000008972 -0.000001262 0.000019013 0.000024083 0.000019168 0.000001270 -0.000014445 0.000003486 -0.000038253 0.000017060 0.000067202 -0.000009553 -0.000002269 -0.000004708 0.000014252 0.000002001 -0.000003193 0.000006437 -0.000004937 0.000001352 0.000000552 -0.000015063 0.000002742 -0.000004616 -0.000000528 -0.000003701 0.000016158 -0.000001262 0.000023662 -0.000030809 0.000020264 0.000046824 -0.000011320 -0.000010013 0.000002256 -0.000013442 -0.000008737 -0.000001593 -0.000005923 -0.000006264 0.000000213 0.000003934 -0.000002589 -0.000003641 -0.000013830 0.000019462 -0.000013227 -0.000004951 0.000012433 -0.000019971 -0.000007900 0.000007052 -0.000003170 -0.000006399 0.000004148 0.000005434 -0.000005385 0.000002475 -0.000003130 -0.000000705 0.000002401 -0.000009793 0.000000459 0.000002429 0.000011423 -0.000002246 -0.000002258 -0.000000326 0.000004194 -0.000002402 0.000002397 -0.000001661 -0.000004956 -0.000002759 0.000001831 -0.000002344 -0.000000026 0.000022949 -0.000011714 -0.000014683 0.000002717 0.000009249 0.000002653 -0.000000388 0.000016768 -0.000034880 0.000005119 0.000002941 0.000004625 0.000003674 0.000003777 -0.000006812 300.2228999999998 AuxInfo=1/0/N:24,13,23,22,21,20,19,18,15,7,6,12,16,14,10,9,11,8,5,17,4,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:44O1OO1CC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s4;s5;s7s9;s5;s8s11;s4;s10;s9;s14;s2s3s11;s15s16;s14;s16;s19;s20s21;s2;s23;s6;s6;s7;s7;s12;s12;s13;s13;s13;s15;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000287651 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C21H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2228999999998 0 1 AuxInfo=1/0/N:24,13,23,22,21,20,19,18,15,7,6,12,16,14,10,9,11,8,5,17,4,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:44O1OO1CC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s4;s5;s7s9;s5;s8s11;s4;s10;s9;s14;s2s3s11;s15s16;s14;s16;s19;s20s21;s2;s23;s6;s6;s7;s7;s12;s12;s13;s13;s13;s15;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31923.inp" -scrdir="/scratch/" chk=000287651-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 000287651 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 16 12 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000357 0.000070 0.051054 0.013522 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.983036e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1974.1377706965 280 656 280 85 85 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 0 300.2228999999998 AuxInfo=1/0/N:24,13,23,22,21,20,19,18,15,7,6,12,16,14,10,9,11,8,5,17,4,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:44O1OO1CC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s4;s5;s7s9;s5;s8s11;s4;s10;s9;s14;s2s3s11;s15s16;s14;s16;s19;s20s21;s2;s23;s6;s6;s7;s7;s12;s12;s13;s13;s13;s15;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.089451 0.000000 6.097077 2.326423 0.000000 2.480128 4.666623 4.657988 0.000000 3.640497 3.713248 3.206520 1.534288 0.000000 3.073782 5.692967 5.585506 1.547567 2.507550 0.000000 4.543219 6.522081 5.859051 2.534735 2.967524 1.540153 0.000000 1.254010 4.135895 4.889692 1.538787 2.428141 2.558903 3.912114 0.000000 4.944692 4.702494 3.458561 2.555073 1.480036 2.942640 2.588427 3.805648 0.000000 5.275299 5.989869 4.841685 2.882319 2.506074 2.579814 1.527690 4.340910 1.425164 0.000000 3.628776 2.358785 2.482185 2.401283 1.393232 3.529304 4.277576 2.408614 2.644174 3.838366 0.000000 2.481835 2.656340 3.778201 2.487925 2.417942 3.657267 4.827919 1.523419 3.881598 4.829800 1.525879 0.000000 3.097607 5.664594 5.480543 1.559554 2.565454 2.572143 3.065559 2.499163 3.223893 3.386129 3.436902 3.470843 0.000000 6.703717 7.110283 5.619061 4.307379 3.833014 3.901011 2.546807 5.783272 2.483474 1.445994 5.100626 6.216856 4.597474 0.000000 6.184166 4.799945 2.932841 3.875783 2.553049 4.382792 3.896287 4.977095 1.443171 2.471982 3.248137 4.708828 4.366365 2.843482 0.000000 7.657631 7.159474 5.298398 5.199075 4.357252 5.082862 3.886587 6.606469 2.878203 2.507281 5.428034 6.752940 5.458002 1.448962 2.453676 0.000000 4.957166 1.411199 1.260883 3.859764 2.612888 4.883015 5.463345 3.799250 3.388252 4.739387 1.479518 2.566642 4.807883 5.785395 3.392927 5.774662 0.000000 7.398743 6.092876 4.049993 4.992276 3.825874 5.244582 4.387374 6.232869 2.469696 2.860390 4.627060 6.075960 5.331850 2.478733 1.387446 1.431953 4.699440 0.000000 7.435851 8.429938 7.034837 5.194377 5.031723 4.457917 2.930541 6.681468 3.815284 2.526524 6.355408 7.330206 5.364801 1.438682 4.281104 2.471233 7.144113 3.777713 0.000000 9.042607 8.486788 6.508304 6.585203 5.789369 6.363606 5.039386 8.018642 4.310547 3.813924 6.844626 8.184293 6.748835 2.493311 3.766512 1.432396 7.104551 2.498400 2.830495 0.000000 8.827103 9.546989 7.951447 6.552981 6.281143 5.853986 4.327283 8.050196 4.955899 3.803644 7.567206 8.633094 6.646642 2.472683 5.117418 2.840687 8.221228 4.272536 1.397167 2.443844 0.000000 9.559096 9.577086 7.726557 7.161513 6.607758 6.688978 5.221165 8.649610 5.162426 4.317044 7.784776 9.017242 7.260999 2.871201 4.914543 2.460917 8.208810 3.774245 2.454141 1.396271 1.429711 0.000000 6.553491 1.493408 2.732446 6.115395 5.035229 7.106680 7.832954 5.627686 5.815136 7.148721 3.747494 4.137174 7.070524 8.126026 5.608863 7.962348 2.466834 6.764601 9.488844 9.188530 10.502610 10.371365 0.000000 7.223785 2.489674 3.312194 6.793665 5.735245 7.985941 8.668383 6.311728 6.499533 7.903071 4.470686 4.814166 7.471881 8.839012 6.144066 8.560974 3.239674 7.263283 10.247196 9.749833 11.221846 11.000532 1.531625 0.000000 2.869318 6.477274 6.588091 2.184369 3.471320 1.105047 2.191710 2.820143 3.992692 3.509355 4.379333 4.184821 2.805124 4.721814 5.435551 5.998231 5.794714 6.262394 5.041367 7.213417 6.420291 7.397505 7.931720 8.783966 0.000000 3.265235 5.369237 5.421761 2.174061 2.727446 1.107204 2.179775 2.754674 3.214509 2.998700 3.482205 3.597416 3.519818 4.268541 4.566745 5.367228 4.687152 5.457179 4.858242 6.643226 6.216643 7.005009 6.728124 7.778065 1.781244 0.000000 4.852489 7.306689 6.618027 2.967031 3.638332 2.181160 1.109458 4.363242 3.258116 2.155696 4.980811 5.431601 2.928012 2.854364 4.480078 4.214421 6.229858 4.850554 2.933322 5.234186 4.257411 5.259674 8.647138 9.362237 2.412591 3.071325 0.000000 5.214272 7.175500 6.515132 3.467838 3.834634 2.164412 1.106684 4.692186 3.352948 2.164475 5.062907 5.599746 4.129287 2.757918 4.543770 4.147616 6.160732 4.851340 2.742757 5.125498 4.062978 5.100312 8.439549 9.397129 2.616619 2.393297 1.764762 0.000000 2.811843 2.478946 4.094455 3.303473 3.206158 4.170273 5.433027 2.182472 4.596411 5.504838 2.202629 1.105305 4.458444 6.881041 5.387054 7.421014 2.844284 6.738734 7.965879 8.840988 9.269655 9.666586 3.865925 4.762668 4.647873 3.830815 6.147111 6.052516 0.000000 2.872735 2.797299 4.100272 3.201450 3.170623 4.541933 5.675363 2.175158 4.600733 5.624156 2.209658 1.108295 3.771999 6.979558 5.279038 7.429925 2.937144 6.655821 8.125482 8.850421 9.406945 9.736777 4.141860 4.486597 4.969786 4.623765 6.148827 6.531907 1.757519 0.000000 4.133250 6.276591 5.688053 2.211810 2.853406 2.839693 2.732663 3.476730 2.971457 2.864946 3.976982 4.343121 1.102991 3.845070 4.011242 4.698404 5.235227 4.742106 4.538390 5.896195 5.745004 6.342718 7.614725 7.997113 3.172050 3.860531 2.364881 3.811289 5.334127 4.694556 0.000000 2.874092 6.435630 6.490619 2.188669 3.510160 2.813004 3.462380 2.747363 4.211374 4.155984 4.293044 4.002673 1.104567 5.332932 5.427268 6.336458 5.719310 6.345900 5.885392 7.575040 7.177680 7.942568 7.882796 8.299037 2.593421 3.796887 3.131749 4.408683 4.890004 4.250318 1.799508 0.000000 3.375927 5.345138 5.229784 2.211928 2.814899 3.534949 4.059454 2.722438 3.610184 4.101883 3.340814 3.322614 1.104883 5.264044 4.497771 5.901489 4.563746 5.545288 6.169892 7.196672 7.388664 7.849220 6.684375 6.877924 3.819207 4.362497 3.959562 5.145184 4.398873 3.308550 1.781908 1.791906 0.000000 6.308589 4.078512 2.004725 4.226895 2.756751 4.990654 4.767509 5.059409 2.183809 3.450375 2.968093 4.472767 4.746576 3.934092 1.090801 3.442799 2.698731 2.152703 5.371813 4.648606 6.182007 5.884006 4.727049 5.143786 6.039677 5.097919 5.375047 5.461881 5.108103 4.903581 4.570202 5.838560 4.652216 0.000000 8.327757 6.471259 4.242686 5.966911 4.706583 6.310330 5.483598 7.128425 3.461707 3.956638 5.316614 6.812816 6.264801 3.471002 2.155456 2.185730 5.121645 1.096257 4.653767 2.724450 4.907305 4.115504 6.926767 7.300605 7.338419 6.485960 5.925192 5.924869 7.448653 7.310043 5.682307 7.307747 6.355911 2.482524 0.000000 7.052563 8.687842 7.544601 5.022545 5.170603 4.052799 2.555757 6.458065 4.184717 2.769283 6.523886 7.302724 5.181241 2.198474 4.943190 3.469584 7.480717 4.670122 1.093848 3.924053 2.149437 3.437613 9.850959 10.663658 4.432377 4.496472 2.396719 2.164709 7.907714 8.125511 4.427778 5.512635 6.111143 6.018183 5.620807 0.000000 9.806857 8.747122 6.614498 7.341727 6.393802 7.259421 6.012755 8.721809 4.935359 4.685552 7.314920 8.732204 7.499106 3.478332 4.098990 2.181129 7.375674 2.716476 3.926886 1.096435 3.444292 2.169210 9.292641 9.761468 8.158438 7.502954 6.239685 6.147877 9.379977 9.338856 6.668679 8.389659 7.828504 4.795806 2.481173 5.020483 0.000000 9.474559 10.531329 9.007274 7.311483 7.191100 6.473598 4.948536 8.795726 5.931807 4.687338 8.506297 9.491076 7.355056 3.463094 6.188370 3.936290 9.228223 5.368148 2.163201 3.432156 1.095623 2.189029 11.522590 12.271754 6.902041 6.843612 4.756912 4.539849 10.110993 10.282080 6.447980 7.764311 8.159707 7.260526 5.985508 2.470241 4.345759 0.000000 10.649938 10.577117 8.653933 8.253668 7.687382 7.766466 6.284545 9.744280 6.232602 5.412512 8.843231 10.098344 8.313866 3.966626 5.890346 3.456126 9.206698 4.663532 3.441296 2.167953 2.191536 1.095488 11.309123 11.911778 8.448783 8.071638 6.277610 6.109367 10.743195 10.807258 7.367787 8.979196 8.883541 6.809175 4.820957 4.332094 2.507834 2.515963 0.000000 6.740177 2.053075 3.724077 6.642600 5.709104 7.544960 8.403403 5.960089 6.591503 7.858446 4.384821 4.484629 7.694299 8.894961 6.519271 8.824361 3.289224 7.689956 10.211689 10.065585 11.265439 11.203118 1.102071 2.196883 8.296666 7.057021 9.256977 8.943858 3.952938 4.501255 8.327758 8.415481 7.354341 5.705446 7.898851 10.502780 10.210242 12.256162 12.152768 0.000000 7.126242 2.122293 2.399839 6.370751 5.121581 7.229078 7.778334 6.109782 5.642496 6.952140 4.000031 4.704858 7.385648 7.781332 5.246965 7.483684 2.581438 6.262800 9.146489 8.622883 10.064859 9.832925 1.103959 2.188608 8.144923 6.799348 8.646100 8.306050 4.478956 4.888319 7.800270 8.271724 7.088976 4.361220 6.325066 9.594457 8.652377 11.096657 10.722057 1.810421 0.000000 8.279891 3.442748 4.115165 7.869615 6.768086 9.021709 9.673189 7.386413 7.451084 8.855170 5.518964 5.878287 8.568057 9.722456 6.984224 9.348877 4.214743 8.012015 11.139032 10.469932 12.057770 11.755657 2.170011 1.105977 9.837870 8.763134 10.394889 10.364380 5.742052 5.561005 9.068862 9.403670 7.972063 5.951783 7.937079 11.600486 10.396350 13.119300 12.625362 2.535024 2.552897 0.000000 7.306977 2.801762 2.853492 6.560812 5.407295 7.804066 8.329499 6.296718 6.011785 7.436272 4.292001 4.883560 7.091527 8.275158 5.497582 7.889551 3.060568 6.545587 9.703729 9.030257 10.614713 10.315134 2.182179 1.102736 8.649057 7.712309 8.958797 9.109663 5.065069 4.555307 7.498534 7.992832 6.451236 4.449281 6.507112 10.190831 8.986352 11.682044 11.197869 3.110005 2.511521 1.788818 0.000000 6.882437 2.721600 4.001030 6.773155 5.918493 8.053201 8.871434 6.101245 6.865964 8.246299 4.605587 4.622815 7.351164 9.288963 6.682005 9.132987 3.639446 7.884842 10.672677 10.380987 11.720141 11.591981 2.184339 1.103821 8.746204 7.904203 9.499913 9.655547 4.571018 4.078104 7.985119 8.080344 6.674994 5.733236 8.012020 11.008038 10.461837 12.749232 12.539309 2.551887 3.106184 1.789825 1.796644 0.000000 C21H20O3 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 0 300.2228999999998 AuxInfo=1/0/N:24,13,23,22,21,20,19,18,15,7,6,12,16,14,10,9,11,8,5,17,4,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:44O1OO1CC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s4;s5;s7s9;s5;s8s11;s4;s10;s9;s14;s2s3s11;s15s16;s14;s16;s19;s20s21;s2;s23;s6;s6;s7;s7;s12;s12;s13;s13;s13;s15;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3835351 0.1535383 0.1148829 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= 17020 NPrTT= 87300 LenC2= 14602 LenP2D= 46063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.46D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 270 270 270 270 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1036.15222142746 -1036.28312065568 -0.130899228220 -1036.34051810999 -0.057397454307 -1035.78011365463 0.560404455351 -1036.53159435766 -0.751480703022 -1036.56654096979 -0.034946612133 -1036.57382282818 -0.007281858394 -1036.57426630867 -0.000443480487 -1036.57430377584 -0.000037467165 -1036.57431203682 -0.000008260985 -1036.57450329278 -0.000191255957 -1036.57451381600 -0.000010523225 -1036.57451057415 0.000003241848 -1036.57451427141 -0.000003697253 -1036.57451438541 -0.000000114004 -1036.57451438753 -0.000000002122 -1036.57451438790 -0.000000000365 -1036.57451438790 0.000000000000 -1036.57451438796 -0.000000000065 -1036.57451439 19 1.031396903876e+03 -6.362583930767e+03 2.320474741807e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257662 IEndB= 257662 NGot= 402653184 MDV= 402490843 LenX= 402490843 LenY= 402412002 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= 402652460 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= 750000000 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= 1.66D-14 1.00D-09 XBig12= 1.29D+03 2.13D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 2.75D+02 2.74D+00. 132 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 1.16D+00 7.34D-02. 132 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 3.23D-04 1.06D-03. 87 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 6.44D-08 2.41D-05. 12 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 7.28D-12 2.58D-07. 2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 2.95D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 629 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 407.070 -4.946 247.068 -2.270 -11.149 130.846 788.345 8.832 496.612 -7.373 -43.011 220.912 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7843.800S 2018-04-15T06:51:26.000+02:00 -18.80232 -18.76307 -18.75856 -10.03018 -9.99092 -9.95564 -9.93998 -9.93273 -9.93001 -9.92779 -9.92590 -9.92085 -9.92025 -9.91282 -9.91242 -9.91220 -9.91150 -9.91112 -9.91057 -9.90829 -9.90339 -9.89873 -9.89718 -9.89450 -1.00236 -0.95889 -0.92482 -0.81358 -0.79374 -0.75411 -0.73777 -0.71256 -0.69789 -0.68904 -0.67296 -0.65274 -0.63771 -0.62429 -0.59179 -0.57095 -0.56615 -0.56026 -0.52954 -0.51102 -0.49442 -0.47410 -0.46412 -0.45651 -0.44836 -0.42942 -0.42621 -0.42521 -0.41325 -0.40464 -0.40314 -0.39630 -0.39159 -0.38704 -0.38393 -0.37139 -0.36883 -0.36190 -0.35963 -0.35827 -0.34896 -0.34702 -0.34227 -0.34096 -0.33599 -0.32812 -0.31914 -0.31758 -0.31003 -0.30576 -0.29897 -0.29340 -0.29165 -0.27702 -0.25713 -0.25443 -0.24489 -0.22905 -0.21357 -0.20182 -0.19498 -0.10343 -0.07321 -0.06673 -0.03855 -0.01090 0.01974 0.05328 0.06110 0.07505 0.08534 0.09181 0.10138 0.10357 0.10718 0.11108 0.11529 0.12211 0.12590 0.12662 0.13238 0.13669 0.14133 0.14592 0.14805 0.15207 0.15691 0.16216 0.16686 0.16998 0.17595 0.18068 0.18313 0.19073 0.19274 0.20013 0.20157 0.20372 0.20646 0.21295 0.21857 0.22581 0.22735 0.23363 0.23552 0.24364 0.24889 0.25313 0.26039 0.26575 0.27108 0.27783 0.27909 0.28554 0.29037 0.29262 0.29749 0.30185 0.31242 0.31431 0.31747 0.32376 0.33139 0.34064 0.34377 0.34858 0.35192 0.35628 0.36479 0.36758 0.37023 0.37689 0.37990 0.38050 0.38762 0.39530 0.40063 0.40069 0.40769 0.41712 0.41884 0.42619 0.43072 0.44052 0.44681 0.44842 0.46058 0.46765 0.47347 0.47653 0.49156 0.49570 0.49803 0.50541 0.51081 0.51364 0.52487 0.53038 0.55358 0.56661 0.57776 0.58143 0.58570 0.59419 0.60953 0.61021 0.61755 0.63702 0.65014 0.66197 0.67895 0.68286 0.69990 0.72302 0.73035 0.73685 0.75039 0.77892 0.80288 0.82709 0.83342 0.83975 0.85008 0.86007 0.87923 0.88281 0.88634 0.91013 0.91362 0.93400 0.94396 0.94909 0.95762 0.96607 0.97129 0.97287 0.99763 1.00388 1.00520 1.02493 1.03451 1.04738 1.07431 1.08326 1.09186 1.09410 1.10520 1.12056 1.12687 1.13913 1.14450 1.15470 1.16769 1.18341 1.19839 1.21132 1.23332 1.25083 1.27947 1.29502 1.30331 1.32419 1.34047 1.35848 1.37610 1.43837 1.46007 1.46834 1.53379 1.72215 1.73044 1.78088 22.28462 22.44841 22.48892 22.49042 22.51324 22.56398 22.56841 22.60081 22.60530 22.61589 22.62585 22.65612 22.66606 22.68266 22.69922 22.71463 22.71649 22.76822 22.78438 22.80543 22.82129 41.51705 41.55780 41.57084 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 O C 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 -0.174657 -0.282389 -0.272476 0.056941 0.210636 -0.513578 -0.570594 0.068426 0.195814 0.133780 0.034665 -0.602091 -0.757005 0.187111 -0.396064 0.418217 0.151349 -0.524180 -0.376265 -0.437120 -0.263857 -0.244365 -0.253611 -0.667164 0.250374 0.232872 0.238871 0.237125 0.281653 0.267095 0.246946 0.246010 0.228205 0.308929 0.239195 0.248833 0.244546 0.227928 0.230450 0.221931 0.234413 0.217543 0.249854 0.225704 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C C C C C C C C C C C C C C C -0.174657 -0.282389 -0.272476 0.056941 0.210636 -0.030331 -0.094598 0.068426 0.195814 0.133780 0.034665 -0.053343 -0.035844 0.187111 -0.087135 0.418217 0.151349 -0.284985 -0.127432 -0.192574 -0.035928 -0.013915 0.202733 0.025936 0.00000 4.00820889e-01 -5.39924502e-01 6.38827889e-02 4.07070430e+02 -4.94648319e+00 2.47068475e+02 -2.26963290e+00 -1.11489440e+01 1.30845730e+02 -6.9398 -6.1811 -3.4431 0.0001 0.0003 0.0006 21.9503 30.4321 46.6005 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 21.8069 30.4167 46.5841 62.0352 73.5773 104.7596 113.6616 124.4945 149.9643 166.8989 183.1092 214.9599 219.5169 234.1661 240.8671 259.6563 269.9955 279.2239 314.7538 327.5352 344.4891 369.3606 407.0844 411.9768 431.4946 442.5726 470.8040 503.0324 521.3850 538.6501 554.3513 565.6705 588.5980 615.0012 636.9393 645.4313 688.1633 696.2923 718.5807 737.5247 754.5436 766.5369 788.5396 798.8269 818.1318 839.6627 843.2084 843.8700 879.7806 891.5167 905.1775 912.1136 947.8923 961.2569 969.2794 982.4128 991.2958 1000.8255 1017.2307 1026.3433 1034.0380 1057.5662 1075.6732 1093.2467 1095.7530 1100.2432 1136.1716 1152.3896 1157.3072 1172.2316 1176.0279 1181.9644 1207.0532 1221.5193 1236.0239 1241.0732 1246.2214 1268.5178 1275.6206 1279.5786 1307.8931 1326.5401 1347.2333 1356.1899 1374.3708 1379.0582 1390.2719 1404.0323 1409.1843 1416.4187 1431.1525 1448.8844 1455.8380 1462.1669 1464.4671 1466.4592 1475.1778 1485.4114 1486.7135 1515.1189 1556.0090 1566.3941 1594.3095 1607.6176 1627.9708 1665.2841 2966.8477 2985.9741 2990.5620 2990.9564 2992.4300 3020.4813 3029.4789 3045.5710 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