Gaussian 09 GINC-KIMIK2131 CBGUSER 000036999 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.2267999999998 0 1 AuxInfo=1/0/N:9,17,18,23,21,22,14,15,19,20,12,13,6,10,11,16,5,8,7,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:47O1NNCC3CC3C3CCCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s2s5;s4;s3s6;s2;s5;s8;s12;s13s14;s11;s3;s3;s16;s16;s19;s20;s21s22;s6;s6;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10457.inp" -scrdir="/scratch/" chk=000036999.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000036999 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 16 14 14 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 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 2 2 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 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 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 R48 R49 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 7 7 8 11 10 17 18 5 6 7 9 8 12 10 24 25 13 26 27 28 29 30 16 31 32 14 33 15 34 15 35 36 19 20 37 38 39 40 41 42 21 43 22 44 23 45 23 46 47 1.2229 1.402 1.4007 1.4438 1.458 1.464 1.4641 1.5089 1.5283 1.5478 1.5286 1.3957 1.3854 1.5239 1.0957 1.0981 1.3845 1.0959 1.0958 1.0967 1.0957 1.0965 1.5056 1.0961 1.0978 1.3971 1.0846 1.3964 1.0818 1.4046 1.0867 1.0867 1.3878 1.3878 1.0958 1.0963 1.0957 1.0972 1.0962 1.0945 1.3949 1.0834 1.3949 1.0862 1.3949 1.0861 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 A87 7 7 8 10 10 17 5 5 5 6 6 7 4 4 8 4 4 4 10 10 24 1 1 2 2 2 5 4 4 4 26 26 27 3 3 3 6 6 29 2 2 2 16 16 31 5 5 14 8 8 15 12 12 15 13 13 14 11 11 19 3 3 3 37 37 38 3 3 3 40 40 41 16 16 21 16 16 22 19 19 23 20 20 23 21 21 22 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 11 11 17 18 18 6 7 9 7 9 9 8 12 12 10 24 25 24 25 25 2 4 4 5 13 13 26 27 28 27 28 28 6 29 30 29 30 30 16 31 32 31 32 32 14 33 33 15 34 34 15 35 35 14 36 36 19 20 20 37 38 39 38 39 39 40 41 42 41 42 42 21 43 43 22 44 44 23 45 45 23 46 46 22 47 47 111.4341 125.2975 123.2684 110.619 110.6219 110.2791 111.8144 102.1518 111.8003 109.5706 111.5036 109.584 109.7828 129.5893 120.6279 111.0913 106.5453 110.4734 111.3664 110.0446 107.2007 127.7874 125.0469 107.1657 109.4656 128.7029 121.8315 111.1848 111.4882 111.4086 107.8833 107.0811 107.5864 110.0481 108.0523 109.5126 110.3021 111.3765 107.4567 111.8692 110.7571 107.9832 111.435 108.9712 105.552 118.3152 121.2753 120.4095 117.7787 122.9728 119.2183 120.7248 119.7179 119.5572 120.7217 119.7496 119.5269 119.498 119.4895 121.0125 110.5787 112.1988 110.6057 108.3401 106.5198 108.3952 110.2808 112.6537 111.9537 107.377 104.4717 109.6922 119.4922 121.9482 118.5425 119.4953 121.1992 119.3055 120.001 120.0131 119.985 119.9995 120.0089 119.9916 119.9994 119.9964 120.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 11 7 7 11 11 7 7 7 8 8 8 17 17 17 18 18 18 10 10 10 18 18 18 10 10 10 17 17 17 6 6 7 7 9 9 5 5 5 7 7 7 9 9 9 5 5 6 6 9 9 5 5 5 6 6 6 7 7 7 4 4 12 12 4 4 8 8 4 4 4 24 24 24 25 25 25 2 2 5 5 2 2 31 31 32 32 5 5 33 33 8 8 34 34 12 12 35 35 11 11 20 20 11 11 19 19 16 16 43 43 16 16 44 44 19 19 45 45 20 20 46 46 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 7 7 7 7 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 1 4 1 4 5 13 5 13 16 31 32 16 31 32 6 29 30 6 29 30 37 38 39 37 38 39 40 41 42 40 41 42 8 12 8 12 8 12 10 24 25 10 24 25 10 24 25 1 2 1 2 1 2 26 27 28 26 27 28 26 27 28 2 13 2 13 14 33 14 33 3 29 30 3 29 30 3 29 30 15 34 15 34 19 20 19 20 19 20 15 35 15 35 14 36 14 36 13 36 13 36 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 47 179.9077 -0.0238 0.0002 -179.9313 0.0283 -179.9895 179.938 -0.0798 -89.9981 145.0253 29.9079 90.1049 -34.8717 -149.9892 178.5865 -60.9219 55.8372 56.0895 176.5811 -66.6598 58.5482 -62.5308 176.3007 -178.7548 60.1662 -61.0024 169.1827 49.2329 -74.9556 46.4875 -73.4624 162.3492 117.0876 -62.9387 0.0059 179.9795 -117.0853 62.8884 -58.3614 -179.8237 64.0593 54.1542 -67.308 176.5749 175.6488 54.1865 -61.9305 -179.9233 0.0105 61.3929 -118.6732 -61.2499 118.684 175.1894 -64.3788 55.8281 -58.8131 61.6187 -178.1743 62.6736 -176.8946 -56.6876 -0.0205 179.9958 -179.9969 0.0194 -179.9977 0.0123 -0.0265 179.9835 -179.2086 61.6656 -57.5629 -60.6122 -179.7379 61.0335 58.1226 -61.0031 179.7684 -179.9718 2.0456 0.0085 -177.9742 -90.0255 90.0001 34.5747 -145.3997 150.6494 -29.325 0.0064 179.9006 179.9965 -0.1093 -0.0286 -179.5475 178.0323 -1.4866 0.0216 179.5416 -179.8728 -0.3528 -179.9879 -1.516 -0.0139 178.458 179.9879 -0.0335 0.0139 179.9924 0.0068 179.6678 -178.5171 1.1439 -0.0068 179.9819 -179.9858 0.0029 0.0 179.9338 -179.6611 0.2727 0.0 -179.9338 -179.9887 0.0775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 282 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 15802 LenP2D= 49862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.42D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00186 0.00339 0.00373 0.00441 0.00458 0.00783 0.00831 0.00850 0.01160 0.01519 0.01687 0.01851 0.02003 0.02067 0.02093 0.02103 0.02116 0.02158 0.02165 0.02172 0.02182 0.02193 0.02210 0.02223 0.02229 0.02266 0.02354 0.02546 0.03156 0.03598 0.04397 0.04534 0.04890 0.05001 0.05509 0.05584 0.05707 0.05752 0.06699 0.07054 0.07114 0.07456 0.07512 0.08116 0.08650 0.09518 0.10388 0.11314 0.12479 0.13076 0.13638 0.15076 0.15857 0.15938 0.15973 0.15986 0.15993 0.16000 0.16000 0.16001 0.16003 0.16008 0.16017 0.16028 0.16043 0.16058 0.16090 0.16187 0.16487 0.17734 0.18894 0.19268 0.21453 0.21974 0.22003 0.22648 0.22881 0.23167 0.23553 0.23849 0.24707 0.24945 0.25400 0.25831 0.26869 0.27087 0.29367 0.29796 0.30575 0.30678 0.33169 0.33884 0.33907 0.33963 0.34026 0.34060 0.34095 0.34133 0.34162 0.34169 0.34189 0.34203 0.34275 0.34376 0.34720 0.34808 0.35193 0.35212 0.35269 0.35281 0.35302 0.35389 0.35498 0.35651 0.35890 0.36451 0.37102 0.38585 0.39361 0.39973 0.42490 0.42715 0.42992 0.43177 0.44071 0.45419 0.46017 0.46545 0.47003 0.47376 0.47576 0.48194 0.51802 0.88358 RFO step: Lambda=-3.33686492D-08. 1 2 0.00083678 0.00000035 0.00000020 0.00000002 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 R48 R49 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 A86 A87 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 2.38308 2.66179 2.68846 2.77325 2.80040 2.79258 2.79387 2.88312 2.94717 2.93791 2.93950 2.68634 2.64975 2.91375 2.09007 2.09159 2.65878 2.08707 2.08791 2.08664 2.09030 2.12312 2.88738 2.09313 2.09347 2.68526 2.07127 2.67994 2.06747 2.67343 2.06966 2.07069 2.67606 2.67774 2.08712 2.11850 2.08799 2.08747 2.11697 2.08352 2.67185 2.07449 2.66714 2.07197 2.67099 2.07090 2.67404 2.07097 2.07052 1.93674 2.14616 2.19946 1.95101 1.97673 1.94462 1.99432 1.78361 1.95642 1.92423 1.90917 1.89042 1.90915 2.28344 2.09051 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0.00002 -0.00003 0.00002 -0.00002 -0.00003 0.00004 -0.00002 0.00005 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00018 -0.00016 0.00003 0.00005 0.00016 0.00001 -0.00006 -0.00020 -0.00016 -0.00010 -0.00009 0.00008 0.00014 0.00015 0.00031 0.00028 0.00026 0.00031 0.00028 0.00026 0.00009 0.00005 0.00003 0.00002 -0.00003 -0.00004 0.00018 0.00016 0.00017 0.00016 0.00015 0.00016 0.00030 0.00044 0.00000 0.00014 0.00030 0.00044 -0.00039 -0.00037 -0.00044 -0.00020 -0.00018 -0.00025 -0.00026 -0.00024 -0.00031 0.00011 0.00009 0.00000 -0.00002 -0.00012 -0.00014 -0.00006 -0.00002 -0.00005 -0.00012 -0.00007 -0.00011 0.00011 0.00015 0.00011 -0.00009 0.00004 -0.00022 -0.00008 -0.00007 -0.00007 0.00008 0.00008 -0.00039 -0.00038 -0.00029 -0.00035 -0.00034 -0.00025 -0.00040 -0.00038 -0.00029 0.00017 0.00014 0.00001 -0.00002 -0.00023 -0.00028 -0.00032 -0.00037 -0.00032 -0.00037 -0.00001 -0.00007 -0.00001 -0.00007 0.00006 0.00003 0.00009 0.00006 -0.00006 -0.00003 0.00000 0.00003 0.00001 0.00004 0.00006 0.00010 -0.00002 -0.00017 -0.00007 -0.00022 0.00002 -0.00002 -0.00002 -0.00006 0.00000 -0.00003 0.00015 0.00012 -0.00008 0.00003 -0.00005 0.00007 0.00007 -0.00004 0.00010 -0.00001 0.00002 0.00003 0.00001 0.00008 -0.00002 -0.00002 0.00000 0.00003 -0.00019 -0.00008 0.00021 0.00003 -0.00001 0.00010 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00005 0.00005 -0.00010 0.00003 -0.00002 0.00002 -0.00011 0.00024 0.00007 -0.00021 -0.00002 0.00001 0.00002 -0.00010 0.00008 0.00007 -0.00001 -0.00003 -0.00001 -0.00004 0.00002 0.00001 0.00000 0.00003 -0.00003 -0.00004 -0.00004 -0.00010 0.00007 0.00007 0.00004 -0.00002 0.00001 0.00011 -0.00002 -0.00003 -0.00005 -0.00001 -0.00004 0.00007 -0.00004 0.00004 -0.00001 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-0.00036 -0.00050 -0.00048 -0.00039 0.00013 0.00008 0.00002 -0.00003 -0.00101 -0.00102 -0.00111 -0.00112 -0.00113 -0.00113 -0.00001 -0.00005 -0.00002 -0.00006 0.00004 0.00003 0.00009 0.00008 -0.00004 -0.00003 0.00000 0.00001 0.00011 0.00014 0.00011 0.00014 -0.00012 -0.00027 -0.00012 -0.00028 0.00002 -0.00003 -0.00002 -0.00007 0.00001 0.00001 0.00016 0.00016 -0.00013 0.00000 -0.00008 0.00005 0.00012 -0.00001 0.00012 -0.00001 2.38310 2.66181 2.68847 2.77333 2.80038 2.79256 2.79387 2.88315 2.94699 2.93783 2.93971 2.68636 2.64974 2.91385 2.09006 2.09158 2.65878 2.08706 2.08791 2.08662 2.09029 2.12308 2.88739 2.09311 2.09349 2.68527 2.07127 2.67995 2.06747 2.67343 2.06966 2.07069 2.67607 2.67772 2.08713 2.11849 2.08799 2.08746 2.11696 2.08354 2.67185 2.07448 2.66716 2.07195 2.67101 2.07090 2.67403 2.07098 2.07052 1.93673 2.14610 2.19951 1.95106 1.97662 1.94465 1.99429 1.78363 1.95632 1.92448 1.90924 1.89021 1.90913 2.28344 2.09053 1.99388 1.86633 1.90042 1.92863 1.89167 1.87968 2.17852 2.21742 1.88712 1.90805 2.24386 2.13126 1.91586 1.92173 1.94270 1.90005 1.89382 1.88884 1.96399 1.87815 1.94072 1.89939 1.90814 1.87047 1.99608 1.91085 1.83233 1.91759 1.92232 1.87986 2.07907 2.10544 2.09867 2.05082 2.12399 2.10819 2.10038 2.09239 2.09042 2.11430 2.08077 2.08810 2.09682 2.10832 2.07751 1.91573 1.97923 1.91343 1.88490 1.88650 1.88155 1.90934 1.97048 1.92947 1.88792 1.87988 1.88412 2.10504 2.08837 2.08977 2.10266 2.08553 2.09500 2.09531 2.09247 2.09539 2.09871 2.09111 2.09337 2.08712 2.09769 2.09837 3.13558 0.01044 0.03573 -3.08940 -0.00145 -3.13746 3.09683 -0.03918 -2.03806 2.08472 0.07087 1.15173 -1.00867 -3.02251 -2.85750 -0.76517 1.27830 1.21162 -2.97924 -0.93577 0.99356 -1.11616 3.06323 -3.05834 1.11512 -0.98867 -3.10542 1.07455 -1.03807 0.96032 -1.14290 3.02767 2.09214 -1.06381 0.01372 3.14096 -2.00646 1.12078 -0.95621 -3.09580 1.16099 1.04079 -1.09880 -3.12520 3.11773 0.97814 -1.04826 -3.13910 -0.01443 1.01709 -2.14143 -1.07141 2.05325 2.97761 -1.21409 0.88059 -1.07490 1.01659 3.11126 1.02314 3.11463 -1.07388 -0.00841 3.12803 -3.13748 -0.00105 -3.12343 0.01898 0.00256 -3.13821 3.05638 0.97640 -1.06128 -1.12152 3.08168 1.04400 0.93436 -1.14562 3.09988 3.13413 -0.02806 -0.00124 3.11976 -2.42525 0.75182 -0.26847 2.90860 1.79960 -1.30651 -0.00182 -3.14099 3.13896 -0.00022 0.00200 3.13834 -3.11919 0.01715 -0.00050 -3.13683 3.13867 0.00235 -3.10037 0.03816 0.00637 -3.13830 3.10420 -0.03859 -0.00230 3.13810 -0.00607 3.14061 3.13860 0.00209 -0.00208 3.14073 3.14071 0.00034 0.00162 -3.13768 3.13812 -0.00118 0.00243 -3.14146 -3.14038 -0.00108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.004186 0.000837 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.548522e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 7 7 8 11 10 17 18 5 6 7 9 8 12 10 24 25 13 26 27 28 29 30 16 31 32 14 33 15 34 15 35 36 19 20 37 38 39 40 41 42 21 43 22 44 23 45 23 46 47 1.2611 1.4086 1.4227 1.4675 1.4819 1.4778 1.4785 1.5257 1.5596 1.5547 1.5555 1.4215 1.4022 1.5419 1.106 1.1068 1.407 1.1044 1.1049 1.1042 1.1061 1.1235 1.5279 1.1076 1.1078 1.421 1.0961 1.4182 1.0941 1.4147 1.0952 1.0958 1.4161 1.417 1.1045 1.1211 1.1049 1.1046 1.1203 1.1026 1.4139 1.0978 1.4114 1.0964 1.4134 1.0959 1.415 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A86 A87 7 7 8 10 10 17 5 5 5 6 6 7 4 4 8 4 4 4 10 10 24 1 1 2 2 2 5 4 4 4 26 26 27 3 3 3 6 6 29 2 2 2 16 16 31 5 5 14 8 8 15 12 12 15 13 13 14 11 11 19 3 3 3 37 37 38 3 3 3 40 40 41 16 16 21 16 16 22 19 19 23 20 20 23 21 21 22 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 11 11 17 18 18 6 7 9 7 9 9 8 12 12 10 24 25 24 25 25 2 4 4 5 13 13 26 27 28 27 28 28 6 29 30 29 30 30 16 31 32 31 32 32 14 33 33 15 34 34 15 35 35 14 36 36 19 20 20 37 38 39 38 39 39 40 41 42 41 42 42 21 43 43 22 44 44 23 45 45 23 46 46 22 47 47 110.9668 122.9656 126.0199 111.7847 113.258 111.4183 114.266 102.1932 112.0949 110.2503 109.3873 108.3131 109.3863 130.8313 119.7774 114.2466 106.9285 108.8823 110.5029 108.3859 107.6982 124.822 127.0475 108.1231 109.3232 128.5621 122.1139 109.7732 110.1094 111.3143 108.8608 108.5037 108.2203 112.5291 107.6097 111.1888 108.8278 109.3303 107.1729 114.3677 109.4861 104.9806 109.8723 110.1384 107.7089 119.1223 120.6319 120.2458 117.5028 121.6972 120.7893 120.3431 119.8853 119.7714 121.1403 119.22 119.639 120.1413 120.7952 119.0329 109.7649 113.3992 109.6342 107.9952 108.088 107.8044 109.3958 112.9021 110.5496 108.1694 107.7095 107.9524 120.6085 119.6572 119.7341 120.4742 119.4931 120.0327 120.0538 119.8872 120.0583 120.2458 119.8124 119.9417 119.5838 120.1884 120.2277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 8 8 11 11 7 7 11 11 7 7 7 8 8 8 17 17 17 18 18 18 10 10 10 18 18 18 10 10 10 17 17 17 6 6 7 7 9 9 5 5 5 7 7 7 9 9 9 5 5 6 6 9 9 5 5 5 6 6 6 7 7 7 4 4 12 12 4 4 8 8 4 4 4 24 24 24 25 25 25 2 2 5 5 2 2 31 31 32 32 5 5 33 33 8 8 34 34 12 12 35 35 11 11 20 20 11 11 19 19 16 16 43 43 16 16 44 44 19 19 45 45 20 20 46 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 7 7 7 7 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 1 4 1 4 5 13 5 13 16 31 32 16 31 32 6 29 30 6 29 30 37 38 39 37 38 39 40 41 42 40 41 42 8 12 8 12 8 12 10 24 25 10 24 25 10 24 25 1 2 1 2 1 2 26 27 28 26 27 28 26 27 28 2 13 2 13 14 33 14 33 3 29 30 3 29 30 3 29 30 15 34 15 34 19 20 19 20 19 20 15 35 15 35 14 36 14 36 13 36 13 36 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 179.6748 0.61 2.0486 -177.0162 -0.0933 -179.7678 177.4443 -2.2303 -116.7447 119.4679 4.083 65.9962 -57.7912 -173.1761 -163.7384 -43.8556 73.2269 69.4048 -170.7124 -53.6298 56.9206 -63.9556 175.5063 -175.2321 63.8918 -56.6464 -177.9324 61.5624 -59.4824 55.018 -65.4872 173.468 119.8563 -60.9727 0.7888 179.9598 -114.9748 64.1962 -54.7696 -177.3597 66.5396 59.6398 -62.9503 -179.051 178.6438 56.0536 -60.047 -179.8737 -0.8355 58.2642 -122.6977 -61.3926 117.6456 170.6112 -69.5575 50.4605 -61.5772 58.2541 178.2721 58.6198 178.4511 -61.5309 -0.4775 179.2221 -179.7548 -0.0553 -178.9564 1.0902 0.1426 -179.8107 175.1462 55.9712 -60.7848 -64.2321 176.5929 59.837 53.5632 -65.6118 177.6323 179.565 -1.6122 -0.0724 178.7504 -138.8988 43.1345 -15.3186 166.7147 103.1742 -74.7925 -0.1034 -179.9627 179.8501 -0.0091 0.1124 179.8123 -178.7217 0.9782 -0.0263 -179.725 179.8331 0.1344 -177.644 2.1782 0.3584 -179.8194 177.8644 -2.1953 -0.1245 179.8158 -0.3485 179.9457 179.8295 0.1236 -0.1196 179.9501 179.9404 0.0101 0.1003 -179.776 179.8056 -0.0707 0.1321 -179.9916 -179.9377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 284.2267999999998 AuxInfo=1/0/N:9,17,18,23,21,22,14,15,19,20,12,13,6,10,11,16,5,8,7,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:47O1NNCC3CC3C3CCCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s2s5;s4;s3s6;s2;s5;s8;s12;s13s14;s11;s3;s3;s16;s16;s19;s20;s21s22;s6;s6;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358417 0.000000 4.561903 4.863668 0.000000 2.462761 2.375288 3.799872 0.000000 3.567231 2.283221 4.321329 1.508913 0.000000 3.053558 3.440546 2.443636 1.528350 2.515275 0.000000 1.222943 1.401953 4.251067 1.547793 2.378179 2.513224 0.000000 3.499539 1.400721 4.909395 2.377081 1.395738 3.454565 2.315754 0.000000 3.052933 3.441000 4.968861 1.528585 2.515261 2.526885 2.513624 3.454562 0.000000 3.447051 3.434013 1.458012 2.516803 2.974970 1.523884 2.907721 3.479339 3.876931 0.000000 2.993072 1.443820 5.840096 3.783299 3.664768 4.747434 2.527708 2.503087 4.747158 4.503588 0.000000 4.911274 3.593130 4.820292 2.619293 1.385430 3.245760 3.747787 2.416152 3.245259 3.705933 4.891690 0.000000 4.803331 2.510823 5.849675 3.700288 2.429704 4.678389 3.662246 1.384535 4.678272 4.507779 3.061093 2.831842 0.000000 5.910775 4.144292 5.765025 3.844966 2.389053 4.512994 4.694170 2.759341 4.512604 4.672659 5.195822 1.397121 2.434570 0.000000 5.866442 3.727935 6.219384 4.262793 2.771941 5.098674 4.660420 2.380986 5.098544 5.009844 4.446843 2.435212 1.396425 1.404640 0.000000 3.654309 2.443528 5.558592 4.556633 4.439271 5.123098 3.344251 3.319561 5.770842 4.431066 1.505585 5.594561 3.694083 5.822750 5.014641 0.000000 5.388809 5.435069 1.464049 4.919056 5.207618 3.752182 5.097601 5.503655 6.237291 2.402634 6.151804 5.693388 6.230787 6.390525 6.634312 5.515844 0.000000 4.485992 5.463004 1.464057 4.233734 5.154711 2.822849 4.545442 5.781833 5.127846 2.402683 6.386639 5.802912 6.893169 6.905817 7.385979 6.163268 2.402647 0.000000 4.888443 3.269732 5.951118 5.315034 4.846611 5.804218 4.368272 3.647614 6.629723 4.909599 2.500126 5.760988 3.540308 5.688628 4.702534 1.387845 5.670962 6.796755 0.000000 3.565351 3.269366 5.420599 5.004322 5.247351 5.299356 3.680995 4.354389 6.191764 4.526645 2.499977 6.481764 4.954931 6.901608 6.242446 1.387797 5.279149 5.757314 2.415944 0.000000 5.824185 4.499336 6.196548 6.338627 5.937875 6.563388 5.429220 4.864430 7.738333 5.427490 3.781864 6.780257 4.737996 6.686924 5.748481 2.403707 5.589233 7.039361 1.394862 2.789679 0.000000 4.768240 4.499083 5.688973 6.080457 6.269254 6.121471 4.893309 5.414648 7.366589 5.083711 3.781781 7.402451 5.870799 7.745113 7.063955 2.403704 5.191266 6.041814 2.789721 1.394862 2.415944 0.000000 5.774151 5.001939 6.072196 6.673787 6.570036 6.705956 5.648701 5.627557 8.064649 5.507058 4.281141 7.534959 5.780564 7.650370 6.851125 2.775556 5.351103 6.686291 2.415983 2.415946 1.394861 1.394839 0.000000 2.848735 3.966611 2.723230 2.119005 3.431266 1.095701 2.759043 4.275970 2.672264 2.177027 5.159743 4.244108 5.582450 5.550486 6.109747 5.536037 4.076415 2.492233 6.392832 5.476710 7.109893 6.298948 7.067875 0.000000 4.090047 4.289146 2.684825 2.171603 2.806509 1.098146 3.477058 4.001759 2.796190 2.162244 5.662631 3.054680 5.082956 4.357715 5.212996 6.066583 4.057183 3.158632 6.617132 6.327421 7.357339 7.097914 7.578091 1.765822 0.000000 2.869875 3.981823 5.098322 2.179094 3.469222 2.781346 2.788008 4.296775 1.095942 4.172140 5.161955 4.282864 5.596992 5.578929 6.128897 6.126216 6.412135 4.939861 7.133029 6.322465 8.180304 7.484047 8.335638 2.468712 3.153622 0.000000 4.090429 4.298468 5.169686 2.182744 2.822907 2.807912 3.483086 4.015210 1.095760 4.237070 5.669706 3.073265 5.097405 4.375399 5.229475 6.651005 6.507694 5.389158 7.388862 7.124917 8.470557 8.241336 8.855087 3.049807 2.631034 1.771811 0.000000 3.305600 3.382620 5.903591 2.182464 2.755874 3.487482 2.743138 3.400491 1.096700 4.690268 4.541372 3.486968 4.493904 4.546842 4.965875 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2.320171 4.451550 1.525680 0.000000 3.122722 3.530351 2.514845 1.559578 2.591473 0.000000 1.261074 1.408557 4.470510 1.554676 2.397220 2.554944 0.000000 3.541865 1.422670 5.143623 2.405893 1.421547 3.560826 2.332838 0.000000 3.102965 3.459128 5.055242 1.555514 2.555905 2.542146 2.521182 3.489624 0.000000 3.635913 3.676148 1.481910 2.604756 3.099393 1.541889 3.080390 3.696279 3.948853 0.000000 2.934042 1.467541 6.202714 3.817404 3.739747 4.853379 2.527310 2.575505 4.744268 4.804733 0.000000 5.000390 3.640414 4.898717 2.662952 1.402188 3.345252 3.786396 2.442698 3.322328 3.794186 4.983772 0.000000 4.859018 2.549321 6.114482 3.752560 2.475244 4.817753 3.700716 1.406964 4.734102 4.752510 3.164232 2.865978 0.000000 6.010286 4.207166 5.902643 3.910895 2.434070 4.651006 4.751649 2.799740 4.601378 4.820879 5.315058 1.420981 2.467325 0.000000 5.946033 3.783280 6.433708 4.323299 2.818078 5.244635 4.711350 2.415280 5.169852 5.218123 4.568719 2.460025 1.418166 1.414720 0.000000 4.001239 2.517654 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6.017155 6.076683 5.801050 6.257499 5.164677 4.823857 7.514689 5.193240 3.858848 6.688951 4.882837 6.735402 5.915990 2.455291 5.653053 6.618322 2.820126 1.411392 2.444372 0.000000 6.490879 5.171674 7.392847 7.135026 6.702921 7.497089 6.158555 5.548160 8.509449 6.512378 4.370173 7.530243 5.314050 7.363778 6.334825 2.842795 6.992026 8.030225 2.449184 2.450789 1.413427 1.415041 0.000000 2.880258 4.017118 2.819456 2.158719 3.505369 1.106015 2.774606 4.357095 2.699804 2.189819 5.199872 4.359757 5.696542 5.694702 6.244447 5.954310 4.240262 2.828875 7.357909 5.569385 8.263873 6.715878 7.988781 0.000000 4.148880 4.383631 2.704573 2.185086 2.889194 1.106820 3.508582 4.121973 2.764104 2.163110 5.782713 3.178106 5.248956 4.529419 5.392396 6.447000 3.983586 3.413982 7.777811 6.063406 8.634784 7.123484 8.350260 1.786790 0.000000 2.846377 3.940071 5.194917 2.191291 3.498953 2.788545 2.739709 4.296490 1.104432 4.226642 5.070663 4.371273 5.619661 5.672555 6.185586 6.319644 6.559071 5.301755 7.577933 6.492062 8.770646 7.847155 8.892070 2.483269 3.134767 0.000000 4.130138 4.344863 5.141084 2.195943 2.889059 2.766259 3.491638 4.089725 1.104876 4.226824 5.707674 3.192185 5.206144 4.518245 5.358218 6.838933 6.419495 5.634704 8.044283 6.975261 9.184916 8.259502 9.283408 3.023154 2.527053 1.797072 0.000000 3.406988 3.405994 6.017978 2.210776 2.758575 3.517281 2.787279 3.405263 1.104202 4.796465 4.544306 3.496232 4.501785 4.559912 4.970533 5.885712 7.206317 6.485201 6.963064 6.351512 8.236326 7.721701 8.571837 3.730766 3.774126 1.792511 1.789675 0.000000 4.226665 3.602533 2.100338 2.810720 2.712119 2.168366 3.396529 3.248961 4.246129 1.106140 4.754642 3.158720 4.061548 3.974227 4.355497 4.840970 2.549755 3.397772 6.083380 4.137306 6.655949 4.933728 6.163682 3.092189 2.518842 4.767965 4.441788 4.957605 0.000000 3.062797 3.247669 2.159137 2.863314 3.440538 2.187813 2.723384 3.637069 4.269861 1.123505 4.120050 4.407833 4.713306 5.328638 5.450433 4.239665 2.843743 2.713773 5.610990 3.424424 6.225373 4.352809 5.702039 2.527618 3.094018 4.421954 4.793668 5.003803 1.794344 0.000000 3.689832 2.113054 7.163037 4.384722 4.121634 5.621472 3.237143 2.877836 5.078261 5.723642 1.107636 5.242775 3.154616 5.401659 4.524218 2.170719 7.698078 7.736849 2.639147 3.457040 4.048230 4.620740 4.860813 6.001738 6.467455 5.477230 6.022805 4.638272 5.586632 5.138568 0.000000 2.415277 2.054610 6.327929 4.031403 4.344616 4.960214 2.524091 3.409618 4.806104 5.005472 1.107815 5.688460 4.205124 6.205045 5.584475 2.174254 6.952314 6.606093 3.166816 2.973449 4.400761 4.261674 4.845504 5.068213 5.973852 4.887428 5.855743 4.660097 5.191500 4.204082 1.789023 0.000000 5.471961 4.495754 4.820827 2.965802 2.175699 3.312179 4.355546 3.442409 3.328316 3.953408 5.906771 1.096071 3.962032 2.188518 3.453028 6.569711 5.586953 5.952569 7.612165 6.542839 8.504394 7.555822 8.481777 4.272930 2.792085 4.329249 2.846788 3.679453 3.440347 4.768335 6.210804 6.509101 0.000000 5.237199 2.874537 6.832753 4.592636 3.471497 5.664938 4.218477 2.189545 5.581311 5.472467 2.949440 3.959894 1.094059 3.459486 2.190112 2.946950 7.044805 7.864189 3.183554 3.695477 4.071755 4.478410 4.644359 6.471717 6.205219 6.383208 6.160909 5.269703 4.818017 5.245315 2.764135 4.054136 5.055922 0.000000 7.047169 5.301301 6.515834 4.830647 3.427272 5.428897 5.795257 3.894909 5.388573 5.595122 6.399503 2.183933 3.454185 1.095215 2.177070 6.744981 6.823218 7.851569 7.399989 6.874941 8.112348 7.629961 8.220162 6.484298 5.123111 6.473491 5.120175 5.359460 4.705628 6.215499 6.448923 7.299171 2.518792 4.357616 0.000000 6.951531 4.704131 7.350646 5.417469 3.913789 6.313736 5.738085 3.410785 6.234844 6.193112 5.284782 3.449567 2.174644 2.176091 1.095762 5.328711 7.461258 8.641346 5.574115 5.728412 6.181998 6.315745 6.530881 7.325210 6.433167 7.258195 6.395002 5.971804 5.268108 6.399636 5.119669 6.353290 4.353794 2.513215 2.500432 0.000000 6.204504 5.754043 2.123083 5.041340 4.934489 4.009734 5.576161 5.401151 6.377561 2.679270 6.699318 5.031264 5.926845 5.578537 5.993998 6.398971 1.104457 3.397572 7.505041 5.329889 7.700419 5.594827 6.840155 4.678841 4.050509 6.792180 6.403237 7.183865 2.301047 3.217895 7.598177 7.104076 5.088760 6.558177 6.015047 6.683138 0.000000 5.741833 5.706771 2.180926 5.347589 5.571923 4.287068 5.438388 5.787571 6.736546 2.797209 6.384592 6.072607 6.467546 6.720305 6.895822 5.951128 1.121063 2.787890 7.084365 4.690933 7.188794 4.841312 6.189151 4.634099 4.699008 6.922744 6.999451 7.554940 2.935491 2.737487 7.413652 6.570295 6.271770 6.916766 7.350086 7.631290 1.800455 0.000000 6.774200 6.894327 2.121778 5.949504 6.225517 4.608881 6.431829 6.788538 7.137351 3.403984 7.799659 6.443048 7.504266 7.185763 7.673983 7.546471 1.104917 2.666332 8.725024 6.372186 8.893154 6.594716 7.922843 4.915086 4.628172 7.310996 7.139372 8.080809 3.572416 3.840691 8.790363 7.990136 6.340267 8.128057 7.624574 8.422740 1.788418 1.798644 0.000000 5.943557 6.868024 2.119145 5.559252 6.392682 4.051483 5.973374 7.098983 6.416726 3.417862 7.800003 6.886958 8.158821 7.972981 8.540356 7.893899 2.650012 1.104640 9.228863 6.870213 9.640845 7.409572 8.822127 3.795096 4.168434 6.237953 6.468520 7.465109 4.208350 3.739561 8.819597 7.689636 6.670147 8.833074 8.549349 9.468291 3.646544 3.086154 2.393429 0.000000 4.580198 5.646990 2.174826 4.824086 5.747820 3.574809 4.793134 6.161878 5.836377 2.797913 6.366437 6.561588 7.272879 7.616781 7.923997 6.423615 2.793178 1.120251 7.754635 5.415543 8.190678 6.019028 7.426745 3.225991 4.160701 5.596435 6.192407 6.775234 3.741996 2.565999 7.430790 6.140794 6.609074 7.799440 8.378674 8.868067 3.811574 2.674263 3.123641 1.801929 0.000000 4.499486 5.736884 2.132093 4.200924 5.314891 2.762444 4.625767 6.093161 4.848307 2.738169 6.746224 5.984448 7.322559 7.231043 7.810019 7.150399 3.400754 1.102553 8.552573 6.380415 9.203247 7.224530 8.617327 2.179065 3.035148 4.533701 4.982994 5.902727 3.766106 3.047020 7.700735 6.542305 5.778922 8.040060 7.911612 8.831282 4.232291 3.818135 3.651746 1.782362 1.797773 0.000000 5.633395 4.010255 8.413987 6.403049 5.912190 7.419755 5.256978 4.506635 7.332206 7.099482 2.751498 6.852862 4.181667 6.647799 5.440381 2.179199 8.571750 9.051974 1.097775 3.437348 2.178026 3.917895 3.441864 7.874110 8.284227 7.756275 8.227371 6.963436 6.801411 6.378986 2.383669 3.344971 7.912159 3.251833 7.597368 5.650887 8.389412 8.057340 9.651668 10.064699 8.589546 9.254793 0.000000 3.458965 2.749310 4.330818 4.058289 4.123541 4.183162 3.149277 3.427882 5.488917 3.293967 2.762702 5.217703 4.077844 5.668637 5.181131 2.177118 4.434976 4.863554 3.434841 1.096439 3.920234 2.177898 3.443917 4.565562 5.136968 5.739646 6.252120 5.828033 3.295430 2.351624 3.811577 3.009052 5.970487 4.101281 6.660483 5.917369 4.550913 3.844452 5.473460 5.808166 4.354855 5.284636 4.342863 0.000000 7.400496 5.838958 9.170322 8.112522 7.533007 8.818658 7.043447 6.177506 9.292318 8.092202 4.728869 8.329327 5.655996 7.954932 6.692367 3.448471 8.926797 9.845495 2.178107 3.919660 1.095875 3.439311 2.179538 9.328955 9.669174 9.729731 10.122264 9.096312 7.689925 7.316804 4.729606 5.265236 9.382215 4.687523 8.789179 6.675502 8.694123 8.216504 9.916593 10.724226 9.276308 10.298769 2.504422 5.016098 0.000000 5.914872 5.054181 5.655460 6.421612 6.224023 6.337032 5.645063 5.436743 7.916469 5.086374 4.734623 7.040138 5.575213 7.151097 6.478009 3.445732 5.079607 6.212078 3.916031 2.175094 3.438303 1.095913 2.179769 6.769409 7.154111 8.210829 8.590767 8.257274 4.864842 4.281259 5.586826 5.058949 7.809169 5.308428 7.987084 6.897144 5.082057 4.159646 5.920655 6.883050 5.584675 6.948771 5.013802 2.505001 4.346480 0.000000 7.517478 6.238916 8.047039 8.127364 7.664710 8.392304 7.199977 6.548447 9.537126 7.300326 5.465796 8.413550 6.234726 8.176155 7.145241 3.938469 7.475696 8.679423 3.443072 3.443951 2.180767 2.182641 1.095674 8.891603 9.213309 9.922709 10.279952 9.630890 6.921415 6.513417 5.935865 5.918011 9.345345 5.554119 8.965615 7.242547 7.303445 6.612377 8.325614 9.386828 8.050951 9.352956 4.347491 4.349352 2.513285 2.513636 0.000000 0.3025083 0.1997655 0.1649596 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= 270 270 271 271 272 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 15514 LenP2D= 48753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.61D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 271 271 271 272 272 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -959.506569465135 -959.530484703731 -0.023915238595 -959.790629550645 -0.260144846914 -959.751954472420 0.038675078225 -959.929454715413 -0.177500242993 -959.948293641284 -0.018838925871 -959.949381500101 -0.001087858817 -959.949541769132 -0.000160269031 -959.949554329089 -0.000012559957 -959.949612236373 -0.000057907284 -959.949612168762 0.000000067611 -959.949612978287 -0.000000809526 -959.949613196926 -0.000000218638 -959.949613272921 -0.000000075995 -959.949613276205 -0.000000003284 -959.949613276432 -0.000000000227 -959.949613276462 -0.000000000030 -959.949613276487 -0.000000000025 -959.949613276 18 9.565139896025e+02 -6.182805565159e+03 2.291180477681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115439. IVT= 254388 IEndB= 254388 NGot= 4160749568 MDV= 3408492810 LenX= 3408492810 LenY= 3408415085 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.57820294e-01 6.18319135e-01 -5.76102042e-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 45 46 47 8 7 7 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 1 1 -0.025644155 -0.025268994 0.039929787 0.002357098 0.002598820 0.007360034 0.003275322 -0.010191750 -0.007799300 0.002132992 0.009537439 -0.002182150 0.010538579 -0.008948220 0.003653912 -0.002455943 0.002293469 0.004224233 0.023957225 0.020608462 -0.031982794 -0.002726285 -0.003079087 0.002204610 0.004342749 0.001255380 0.007774336 0.011533008 -0.003689951 -0.007267631 -0.009691457 -0.000515164 0.014980680 0.004524838 -0.004406733 0.001260013 -0.007581618 0.011789360 -0.001777595 0.004302727 0.009697076 -0.011757723 0.006837409 0.004634692 -0.007119294 0.014729064 0.014025834 0.011832721 0.005071779 -0.001181182 -0.009575552 0.006693781 -0.015168832 -0.006357420 -0.007027041 0.006342656 -0.012715494 -0.005870475 -0.013411639 0.007335853 -0.003692190 0.004624666 -0.011005052 -0.004917292 -0.010547413 0.003713810 -0.009510948 -0.005666185 -0.007672152 -0.001757613 -0.004031729 0.003192612 0.003932767 0.000289263 -0.003734636 -0.001963964 -0.005203361 0.003230635 0.004717280 -0.000761586 -0.004152403 0.000171263 0.005416296 0.001768173 0.000704750 0.005649911 -0.003580975 -0.011499286 0.003975218 0.010751860 0.003424363 0.005372596 -0.003556057 0.001423870 -0.002982949 0.005557140 0.006197667 -0.004324548 -0.000300495 -0.007555742 0.003140053 0.001271005 0.003794635 0.002014291 -0.004381180 -0.001107876 0.004713105 -0.003499219 0.000156072 0.006024181 -0.002703851 -0.013986198 0.000717359 0.005795148 0.000657742 -0.005982933 -0.001367360 -0.002783418 -0.003707576 -0.004971174 -0.008599773 0.001480888 0.011510768 0.004009079 0.002690152 0.004164990 0.005138664 0.006132868 -0.000575183 0.004312765 -0.000696520 0.005688919 -0.002136955 0.002697494 -0.005824616 -0.003261339 -0.005287628 0.002259208 -0.005167921 -0.002667549 -0.003601139 0.039929787 0.008566983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -959.971137980930 -959.971178794096 -0.000040813166 -959.971178947522 -0.000000153426 -959.971178199681 0.000000747841 -959.971179890365 -0.000001690684 -959.971180134057 -0.000000243692 -959.971180236715 -0.000000102658 -959.971180241730 -0.000000005015 -959.971180242057 -0.000000000327 -959.971180242060 -0.000000000003 -959.971180242100 -0.000000000040 -959.971180242 11 9.549934377375e+02 -6.073364594913e+03 2.237327335485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115439. IVT= 254388 IEndB= 254388 NGot= 4160749568 MDV= 3408492810 LenX= 3408492810 LenY= 3408415085 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= 38781 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.743135 -14.047807 -13.985999 -9.999316 -9.949732 -9.945934 -9.931766 -9.922453 -9.913953 -9.913506 -9.912099 -9.911570 -9.910885 -9.910796 -9.910590 -9.910473 -9.910429 -9.907963 -9.906445 -9.905833 -9.903982 -9.896963 -9.892501 -0.957231 -0.886779 -0.831161 -0.789099 -0.775805 -0.748983 -0.709426 -0.679706 -0.679221 -0.672916 -0.656788 -0.639079 -0.630929 -0.594657 -0.578593 -0.559682 -0.550914 -0.535757 -0.523176 -0.513600 -0.504312 -0.472364 -0.456336 -0.451035 -0.428636 -0.422480 -0.418459 -0.409025 -0.406886 -0.405080 -0.399157 -0.394440 -0.386876 -0.378668 -0.376811 -0.371385 -0.365345 -0.364034 -0.355755 -0.339258 -0.337468 -0.333986 -0.332028 -0.326191 -0.320072 -0.318379 -0.316694 -0.312967 -0.308148 -0.303700 -0.298229 -0.290977 -0.283433 -0.266550 -0.231227 -0.227946 -0.225576 -0.209822 -0.190993 -0.157228 -0.050988 -0.044480 -0.042544 -0.039668 -0.011733 0.064652 0.074116 0.081353 0.083299 0.092983 0.095702 0.099547 0.104881 0.109573 0.112810 0.117051 0.122231 0.124070 0.126995 0.129961 0.135206 0.135685 0.141858 0.146529 0.149629 0.151149 0.159743 0.165157 0.169050 0.171463 0.172308 0.175944 0.187307 0.189582 0.193139 0.196314 0.199363 0.206405 0.213897 0.217878 0.220055 0.221985 0.234832 0.240908 0.243222 0.247493 0.255112 0.256009 0.262367 0.268206 0.271156 0.273735 0.277828 0.289711 0.290347 0.298347 0.302003 0.306900 0.313212 0.316526 0.326926 0.329984 0.336853 0.340939 0.347016 0.352858 0.353717 0.359174 0.363609 0.367043 0.369896 0.373615 0.379960 0.380920 0.387413 0.393814 0.396843 0.400817 0.406391 0.411030 0.416103 0.424168 0.429355 0.430115 0.433761 0.441011 0.448190 0.456472 0.462572 0.472439 0.479659 0.491619 0.499697 0.503691 0.508086 0.512259 0.522445 0.527220 0.541865 0.559186 0.566060 0.593244 0.600328 0.605640 0.609270 0.622556 0.627348 0.628959 0.646372 0.650947 0.669472 0.674510 0.684085 0.698452 0.713653 0.719833 0.728380 0.731912 0.784640 0.797472 0.821715 0.835219 0.849933 0.861839 0.877895 0.888973 0.905018 0.913564 0.919897 0.925295 0.938712 0.948997 0.955246 0.961085 0.982110 0.996097 1.001333 1.013623 1.014988 1.031180 1.034675 1.048158 1.055234 1.060307 1.082767 1.101862 1.113045 1.117846 1.126376 1.137843 1.154952 1.161197 1.172488 1.192117 1.196178 1.213546 1.225451 1.241529 1.258498 1.278833 1.293808 1.300730 1.334196 1.356245 1.390930 1.418718 1.440579 1.484078 1.519367 1.543428 1.585411 1.764762 22.303889 22.335083 22.488044 22.526277 22.536375 22.543059 22.555807 22.592962 22.600373 22.612658 22.618469 22.630364 22.653836 22.672202 22.683633 22.686436 22.707175 22.747900 22.779224 22.801077 31.533540 31.560122 41.584259 29.117049 22.044060 22.050013 15.955389 15.953453 15.956906 15.956725 15.955391 15.957744 15.952171 15.955819 15.954998 15.955731 15.954699 15.954760 15.955964 15.956273 15.954241 15.957670 15.956170 15.957593 15.956564 15.956162 2.386112 2.101029 1.742782 1.486462 1.544327 1.464113 1.543086 1.611804 1.593810 1.658331 1.495993 1.619881 1.417813 1.507749 1.500087 1.556236 1.468639 1.573395 1.490743 1.432180 1.340036 1.118182 1.216886 1.269651 1.198448 1.180112 1.178700 1.348496 1.148944 1.477986 1.228091 1.238116 1.394475 1.221407 1.219337 1.299326 1.106207 1.328816 1.640545 1.094905 1.332724 1.233392 1.276946 1.261138 1.236156 1.161958 1.302570 1.370096 1.463115 1.375128 1.261409 1.456681 1.358330 1.484145 1.137461 1.210660 1.255767 2.233875 1.657597 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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 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 45 H 1S 2S 46 H 1S 2S 47 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13251 0.85916 0.97353 0.85385 1.22761 1.11333 1.03837 0.40207 0.35940 0.26989 1.15919 0.83094 0.82034 0.73329 1.00549 1.05284 1.02825 0.15944 0.22470 0.20611 1.15940 0.83091 0.83205 0.74041 1.18679 0.89177 0.92728 0.38405 0.05916 0.07072 1.17431 0.81377 0.71572 0.60790 0.86171 0.87663 0.86010 0.02713 -0.00867 0.00108 1.17431 0.81383 0.74626 0.44116 0.88893 0.84723 0.87583 -0.09211 0.00356 0.00502 1.17431 0.81409 0.72422 0.65568 0.89652 0.84270 0.91630 0.15824 0.10914 0.13910 1.17457 0.81387 0.78629 0.30581 0.86623 0.78327 0.82311 0.13786 0.14172 0.11193 1.17435 0.81384 0.76219 0.34944 0.87837 0.88312 0.82710 -0.00723 0.03455 0.03065 1.17426 0.81422 0.72484 0.72104 0.87122 0.93224 0.89844 0.16592 0.24093 0.18557 1.17434 0.81411 0.72826 0.65779 0.89643 0.81432 0.91609 0.15935 0.04397 0.15070 1.17424 0.81417 0.72694 0.71314 0.78852 0.94854 0.92894 0.06811 0.24615 0.16039 1.17436 0.81402 0.74948 0.56346 0.90568 0.85160 0.86277 0.21733 0.17607 0.11342 1.17432 0.81405 0.74732 0.53871 0.91582 0.85404 0.86391 0.15620 0.17374 0.10084 1.17439 0.81416 0.75182 0.53093 0.89028 0.84340 0.87458 0.09475 0.10893 0.17554 1.17442 0.81413 0.75430 0.54761 0.88023 0.85419 0.86519 0.02262 0.17550 0.13882 1.17441 0.81400 0.75729 0.38170 0.86251 0.90146 0.81753 -0.04629 -0.23175 0.05778 1.17431 0.81431 0.73457 0.68275 0.88356 0.94302 0.84443 0.17651 0.23329 0.13237 1.17429 0.81433 0.73345 0.69415 0.93462 0.86489 0.87631 0.21875 0.15406 0.15821 1.17439 0.81406 0.75033 0.55989 0.87766 0.90855 0.82827 0.12279 0.20566 0.21101 1.17438 0.81398 0.75177 0.56056 0.88905 0.90350 0.82287 0.13890 0.15159 0.14219 1.17442 0.81415 0.75583 0.52219 0.88049 0.90635 0.81590 0.13340 0.07904 0.13594 1.17442 0.81412 0.75569 0.52699 0.86957 0.91223 0.82160 0.03921 0.13456 0.18287 1.17442 0.81417 0.75538 0.53574 0.88549 0.88966 0.82688 0.15428 0.01171 0.19692 0.51297 0.25937 0.51087 0.27189 0.50807 0.25051 0.51044 0.27315 0.51024 0.26139 0.51536 0.25333 0.51194 0.30694 0.51220 0.25555 0.50265 0.23153 0.51568 0.23983 0.51375 0.23054 0.51573 0.25792 0.51570 0.25914 0.51373 0.25713 0.50870 0.30795 0.51335 0.26551 0.51333 0.26830 0.50796 0.30183 0.51548 0.25223 0.51602 0.25167 0.51498 0.24927 0.51602 0.25676 0.51594 0.25694 0.51572 0.25460 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 45 46 47 O N N 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 H H -0.229719 -0.220595 -0.082548 0.070333 0.295979 -0.430302 0.055346 0.253613 -0.728673 -0.355338 -0.569159 -0.428205 -0.338947 -0.258783 -0.227005 0.511357 -0.619117 -0.623060 -0.452609 -0.348781 -0.217719 -0.231257 -0.244654 0.227662 0.217244 0.241420 0.216404 0.228371 0.231310 0.181122 0.232247 0.265819 0.244482 0.255714 0.226354 0.225161 0.229132 0.183342 0.221136 0.218364 0.190203 0.232289 0.232313 0.235745 0.227215 0.227122 0.229672 0.00000 -2.25503400e-01 5.76824737e-01 -8.57669134e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5732 1.4661 -2.1800 2.6889 -128.3763 -128.1006 -143.9781 -2.8807 3.5069 3.7907 5.1087 5.3844 -10.4931 -2.8807 3.5069 3.7907 -8.3956 15.3873 -24.5245 -31.7672 29.2148 -17.4034 6.3782 28.3300 -2.5277 -19.8708 -4560.4662 -3659.4739 -1751.5563 442.4167 84.3689 446.7567 -23.4096 -96.7500 -0.1966 -1432.6977 -1037.4341 -872.4499 -46.2371 -16.2220 208.7806 0 -959.9711802 4.204E-9 1.733E-5 3.7982243,4.0031473,-7.8013715,-2.1417051,2.6072646,2.8182626 C01 [X(C20H24N2O1)] -0.2255034 0.5768247 -0.8576691 @ -0.000001791 -0.000001414 0.000004855 0.000012801 -0.000007971 -0.000029675 0.000006238 0.000000126 -0.000028710 -0.000065832 -0.000088598 -0.000038782 0.000018218 0.000017235 -0.000017037 0.000048607 0.000071720 0.000032814 0.000024051 0.000007309 0.000008018 -0.000009570 0.000006810 0.000010146 0.000044786 0.000023780 0.000052481 -0.000039700 -0.000029834 -0.000009113 -0.000037713 -0.000008506 0.000028416 0.000000385 -0.000004485 0.000003150 0.000006399 0.000001488 -0.000006261 -0.000003195 0.000005259 -0.000001130 -0.000005818 0.000006213 0.000001751 -0.000002904 -0.000010278 -0.000002614 -0.000001987 0.000005556 0.000008196 0.000002764 0.000019090 -0.000002218 -0.000000811 -0.000008036 0.000008169 0.000007505 -0.000023542 0.000010717 -0.000011167 0.000017465 0.000000814 0.000001557 0.000008776 0.000000532 -0.000009206 -0.000022596 -0.000002739 0.000002894 -0.000002286 -0.000005625 -0.000004622 -0.000005019 -0.000002265 -0.000004603 0.000000993 -0.000004761 -0.000002813 0.000004534 -0.000003629 -0.000010773 -0.000000360 -0.000008123 -0.000004625 0.000006202 0.000003367 0.000019380 0.000012481 -0.000008607 -0.000001254 -0.000008850 0.000007132 -0.000007428 0.000003017 0.000015889 -0.000001951 0.000009438 -0.000001085 -0.000005300 0.000002353 0.000005878 -0.000003022 0.000008201 0.000002026 -0.000006615 0.000004296 0.000004692 0.000008363 0.000005707 -0.000006496 0.000009078 -0.000000357 -0.000004909 0.000011465 0.000004516 -0.000003638 0.000009451 -0.000001514 -0.000002018 0.000006936 -0.000001667 -0.000008445 0.000011058 -0.000003263 0.000000316 -0.000002913 -0.000009218 -0.000002603 0.000000869 0.000013521 -0.000009136 -0.000005483 -0.000011950 0.000002355 0.000000072 -0.000008120 -0.000001496 -0.000001782 -0.000008223 -0.000000601 284.2267999999998 AuxInfo=1/0/N:9,17,18,23,21,22,14,15,19,20,12,13,6,10,11,16,5,8,7,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:47O1NNCC3CC3C3CCCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s2s5;s4;s3s6;s2;s5;s8;s12;s13s14;s11;s3;s3;s16;s16;s19;s20;s21s22;s6;s6;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000036999 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2267999999998 0 1 AuxInfo=1/0/N:9,17,18,23,21,22,14,15,19,20,12,13,6,10,11,16,5,8,7,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:47O1NNCC3CC3C3CCCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s2s5;s4;s3s6;s2;s5;s8;s12;s13s14;s11;s3;s3;s16;s16;s19;s20;s21s22;s6;s6;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12933.inp" -scrdir="/scratch/" chk=000036999-Freq.chk nprocshared=8 mem=31GB #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 000036999 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 16 14 14 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 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 2 2 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 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 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| 0.000249 0.000062 0.097224 0.025205 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.965882e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1921.0727044343 278 648 278 83 83 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 47 47 47 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 0 0 0 284.2267999999998 AuxInfo=1/0/N:9,17,18,23,21,22,14,15,19,20,12,13,6,10,11,16,5,8,7,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:47O1NNCC3CC3C3CCCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s2s5;s4;s3s6;s2;s5;s8;s12;s13s14;s11;s3;s3;s16;s16;s19;s20;s21s22;s6;s6;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.367060 0.000000 4.825069 5.143156 0.000000 2.523828 2.400707 3.916381 0.000000 3.631933 2.320170 4.451550 1.525680 0.000000 3.122722 3.530351 2.514845 1.559578 2.591474 0.000000 1.261074 1.408557 4.470510 1.554676 2.397220 2.554944 0.000000 3.541865 1.422669 5.143622 2.405893 1.421547 3.560826 2.332837 0.000000 3.102965 3.459128 5.055241 1.555514 2.555905 2.542145 2.521182 3.489623 0.000000 3.635914 3.676148 1.481909 2.604756 3.099394 1.541890 3.080390 3.696280 3.948853 0.000000 2.934041 1.467541 6.202713 3.817403 3.739747 4.853379 2.527309 2.575505 4.744268 4.804733 0.000000 5.000390 3.640413 4.898717 2.662952 1.402188 3.345252 3.786396 2.442698 3.322328 3.794186 4.983772 0.000000 4.859017 2.549320 6.114481 3.752559 2.475243 4.817753 3.700715 1.406964 4.734102 4.752510 3.164232 2.865978 0.000000 6.010286 4.207166 5.902643 3.910895 2.434070 4.651006 4.751649 2.799740 4.601378 4.820880 5.315058 1.420981 2.467325 0.000000 5.946032 3.783280 6.433707 4.323299 2.818078 5.244635 4.711349 2.415280 5.169852 5.218124 4.568719 2.460025 1.418165 1.414720 0.000000 4.001239 2.517654 6.293839 4.773944 4.500172 5.520160 3.608177 3.251149 5.955680 5.034251 1.527936 5.597629 3.440078 5.713078 4.791757 0.000000 5.854299 5.818856 1.477771 5.028736 5.242882 3.812356 5.437221 5.719124 6.321590 2.450573 6.717237 5.559119 6.439244 6.289816 6.687650 6.472654 0.000000 4.852611 5.789771 1.478454 4.545002 5.438084 3.093437 4.876315 6.090066 5.467946 2.472278 6.724293 6.067892 7.204275 7.183990 7.679781 6.892498 2.442398 0.000000 5.303393 3.720926 7.614812 6.061168 5.610444 6.890315 4.924142 4.246373 7.168943 6.381275 2.552041 6.574993 4.020870 6.435849 5.292843 1.416109 7.663576 8.253952 0.000000 4.126414 3.011155 5.361028 4.792175 4.626153 5.136168 3.781807 3.637753 6.174868 4.300790 2.561130 5.670149 3.961954 5.886821 5.145713 1.416999 5.337474 5.947523 2.441501 0.000000 6.414059 4.901460 8.094662 7.124984 6.618070 7.766899 6.055256 5.303206 8.355155 7.018508 3.855992 7.477190 4.936450 7.226202 6.050343 2.458323 7.891088 8.753455 1.413881 2.823796 0.000000 5.477594 4.382247 6.017154 6.076682 5.801050 6.257499 5.164676 4.823857 7.514688 5.193239 3.858847 6.688950 4.882837 6.735402 5.915990 2.455291 5.653053 6.618321 2.820125 1.411391 2.444372 0.000000 6.490879 5.171674 7.392846 7.135025 6.702921 7.497090 6.158554 5.548160 8.509449 6.512377 4.370173 7.530243 5.314051 7.363779 6.334825 2.842795 6.992026 8.030225 2.449184 2.450788 1.413427 1.415041 0.000000 2.880258 4.017117 2.819455 2.158719 3.505369 1.106015 2.774606 4.357095 2.699804 2.189819 5.199872 4.359757 5.696541 5.694702 6.244446 5.954310 4.240262 2.828875 7.357908 5.569384 8.263872 6.715877 7.988781 0.000000 4.148879 4.383631 2.704573 2.185085 2.889194 1.106819 3.508582 4.121973 2.764103 2.163111 5.782713 3.178105 5.248955 4.529419 5.392395 6.446999 3.983586 3.413982 7.777810 6.063406 8.634784 7.123483 8.350259 1.786789 0.000000 2.846377 3.940071 5.194916 2.191291 3.498953 2.788545 2.739709 4.296490 1.104432 4.226642 5.070663 4.371273 5.619661 5.672555 6.185585 6.319644 6.559071 5.301755 7.577933 6.492062 8.770646 7.847154 8.892070 2.483269 3.134766 0.000000 4.130138 4.344863 5.141084 2.195943 2.889058 2.766258 3.491638 4.089724 1.104876 4.226825 5.707674 3.192185 5.206143 4.518244 5.358217 6.838933 6.419495 5.634704 8.044283 6.975261 9.184916 8.259501 9.283408 3.023155 2.527053 1.797071 0.000000 3.406987 3.405994 6.017978 2.210776 2.758575 3.517280 2.787279 3.405263 1.104202 4.796466 4.544306 3.496233 4.501785 4.559913 4.970533 5.885712 7.206317 6.485201 6.963064 6.351513 8.236327 7.721701 8.571838 3.730766 3.774125 1.792511 1.789674 0.000000 4.226665 3.602533 2.100338 2.810719 2.712119 2.168367 3.396528 3.248961 4.246128 1.106141 4.754642 3.158719 4.061547 3.974227 4.355497 4.840970 2.549755 3.397772 6.083379 4.137306 6.655949 4.933728 6.163682 3.092189 2.518842 4.767964 4.441788 4.957604 0.000000 3.062798 3.247669 2.159136 2.863315 3.440538 2.187814 2.723384 3.637069 4.269861 1.123504 4.120050 4.407833 4.713306 5.328638 5.450433 4.239665 2.843743 2.713773 5.610989 3.424424 6.225373 4.352809 5.702039 2.527618 3.094017 4.421954 4.793668 5.003803 1.794344 0.000000 3.689832 2.113054 7.163037 4.384721 4.121634 5.621472 3.237143 2.877836 5.078261 5.723642 1.107636 5.242775 3.154616 5.401659 4.524218 2.170718 7.698078 7.736849 2.639146 3.457039 4.048230 4.620739 4.860813 6.001738 6.467454 5.477231 6.022805 4.638273 5.586632 5.138568 0.000000 2.415276 2.054610 6.327928 4.031403 4.344616 4.960213 2.524090 3.409618 4.806103 5.005472 1.107815 5.688460 4.205124 6.205045 5.584474 2.174254 6.952313 6.606092 3.166817 2.973449 4.400761 4.261674 4.845504 5.068212 5.973851 4.887428 5.855743 4.660097 5.191499 4.204082 1.789023 0.000000 5.471960 4.495753 4.820827 2.965802 2.175699 3.312179 4.355545 3.442409 3.328316 3.953408 5.906770 1.096070 3.962031 2.188518 3.453028 6.569710 5.586953 5.952569 7.612164 6.542839 8.504394 7.555821 8.481777 4.272930 2.792085 4.329248 2.846787 3.679453 3.440347 4.768334 6.210804 6.509100 0.000000 5.237199 2.874537 6.832752 4.592635 3.471496 5.664938 4.218476 2.189545 5.581311 5.472467 2.949440 3.959894 1.094060 3.459486 2.190112 2.946949 7.044805 7.864189 3.183553 3.695478 4.071755 4.478410 4.644359 6.471716 6.205218 6.383208 6.160908 5.269703 4.818017 5.245314 2.764134 4.054136 5.055921 0.000000 7.047168 5.301301 6.515834 4.830647 3.427272 5.428897 5.795257 3.894909 5.388574 5.595122 6.399503 2.183933 3.454184 1.095215 2.177070 6.744981 6.823217 7.851569 7.399988 6.874941 8.112348 7.629961 8.220161 6.484298 5.123111 6.473491 5.120174 5.359461 4.705627 6.215499 6.448923 7.299171 2.518792 4.357616 0.000000 6.951531 4.704131 7.350646 5.417469 3.913789 6.313737 5.738085 3.410786 6.234845 6.193113 5.284783 3.449568 2.174645 2.176092 1.095762 5.328711 7.461258 8.641346 5.574115 5.728413 6.181998 6.315745 6.530882 7.325210 6.433167 7.258196 6.395002 5.971805 5.268109 6.399636 5.119669 6.353291 4.353794 2.513215 2.500432 0.000000 6.204504 5.754043 2.123082 5.041340 4.934490 4.009734 5.576161 5.401151 6.377561 2.679270 6.699318 5.031264 5.926844 5.578538 5.993998 6.398971 1.104457 3.397572 7.505040 5.329889 7.700419 5.594827 6.840155 4.678840 4.050509 6.792179 6.403236 7.183865 2.301047 3.217895 7.598177 7.104076 5.088759 6.558177 6.015046 6.683139 0.000000 5.741833 5.706770 2.180926 5.347589 5.571923 4.287068 5.438387 5.787571 6.736546 2.797208 6.384592 6.072607 6.467546 6.720306 6.895821 5.951128 1.121063 2.787890 7.084364 4.690933 7.188793 4.841311 6.189150 4.634098 4.699008 6.922744 6.999450 7.554940 2.935492 2.737487 7.413652 6.570294 6.271769 6.916765 7.350086 7.631290 1.800455 0.000000 6.774201 6.894327 2.121779 5.949505 6.225518 4.608882 6.431829 6.788539 7.137351 3.403984 7.799659 6.443048 7.504266 7.185763 7.673983 7.546471 1.104916 2.666332 8.725023 6.372185 8.893154 6.594716 7.922843 4.915086 4.628173 7.310996 7.139372 8.080809 3.572417 3.840691 8.790362 7.990135 6.340267 8.128057 7.624574 8.422740 1.788417 1.798644 0.000000 5.943558 6.868024 2.119145 5.559252 6.392683 4.051483 5.973374 7.098983 6.416727 3.417862 7.800003 6.886958 8.158821 7.972982 8.540356 7.893899 2.650012 1.104640 9.228863 6.870213 9.640845 7.409572 8.822127 3.795096 4.168434 6.237953 6.468520 7.465108 4.208350 3.739561 8.819597 7.689635 6.670147 8.833074 8.549349 9.468292 3.646544 3.086155 2.393430 0.000000 4.580198 5.646991 2.174826 4.824086 5.747821 3.574810 4.793134 6.161879 5.836378 2.797913 6.366436 6.561589 7.272879 7.616781 7.923997 6.423616 2.793178 1.120252 7.754635 5.415543 8.190678 6.019028 7.426745 3.225991 4.160701 5.596435 6.192407 6.775234 3.741997 2.566000 7.430790 6.140793 6.609074 7.799440 8.378674 8.868068 3.811574 2.674264 3.123642 1.801929 0.000000 4.499487 5.736885 2.132093 4.200925 5.314891 2.762444 4.625767 6.093162 4.848307 2.738169 6.746224 5.984448 7.322559 7.231044 7.810019 7.150400 3.400754 1.102553 8.552573 6.380415 9.203247 7.224530 8.617327 2.179065 3.035149 4.533701 4.982995 5.902727 3.766107 3.047021 7.700735 6.542304 5.778922 8.040060 7.911612 8.831283 4.232291 3.818135 3.651746 1.782361 1.797773 0.000000 5.633395 4.010256 8.413987 6.403049 5.912191 7.419755 5.256978 4.506636 7.332206 7.099483 2.751498 6.852863 4.181668 6.647800 5.440381 2.179199 8.571751 9.051974 1.097775 3.437348 2.178027 3.917895 3.441864 7.874110 8.284227 7.756276 8.227371 6.963436 6.801411 6.378986 2.383669 3.344972 7.912159 3.251834 7.597369 5.650887 8.389413 8.057340 9.651668 10.064699 8.589547 9.254794 0.000000 3.458966 2.749310 4.330817 4.058289 4.123541 4.183162 3.149276 3.427883 5.488916 3.293966 2.762701 5.217703 4.077844 5.668637 5.181130 2.177119 4.434976 4.863554 3.434841 1.096439 3.920235 2.177898 3.443917 4.565561 5.136967 5.739646 6.252120 5.828033 3.295429 2.351623 3.811577 3.009052 5.970486 4.101281 6.660483 5.917369 4.550912 3.844451 5.473459 5.808165 4.354855 5.284636 4.342863 0.000000 7.400496 5.838958 9.170322 8.112521 7.533006 8.818658 7.043447 6.177506 9.292318 8.092201 4.728868 8.329326 5.655996 7.954932 6.692366 3.448471 8.926797 9.845495 2.178108 3.919660 1.095875 3.439311 2.179538 9.328955 9.669173 9.729731 10.122264 9.096312 7.689925 7.316804 4.729605 5.265236 9.382214 4.687523 8.789179 6.675502 8.694123 8.216504 9.916592 10.724225 9.276308 10.298769 2.504421 5.016098 0.000000 5.914872 5.054182 5.655459 6.421612 6.224023 6.337032 5.645063 5.436744 7.916469 5.086374 4.734623 7.040138 5.575213 7.151098 6.478009 3.445732 5.079607 6.212078 3.916031 2.175095 3.438304 1.095913 2.179769 6.769409 7.154111 8.210829 8.590767 8.257274 4.864842 4.281259 5.586825 5.058949 7.809168 5.308428 7.987084 6.897144 5.082057 4.159646 5.920655 6.883049 5.584675 6.948771 5.013802 2.505001 4.346480 0.000000 7.517478 6.238915 8.047038 8.127363 7.664710 8.392304 7.199976 6.548447 9.537126 7.300326 5.465795 8.413549 6.234726 8.176155 7.145241 3.938468 7.475696 8.679423 3.443072 3.443950 2.180766 2.182641 1.095674 8.891603 9.213308 9.922709 10.279951 9.630890 6.921414 6.513416 5.935865 5.918011 9.345344 5.554118 8.965614 7.242547 7.303444 6.612377 8.325613 9.386828 8.050951 9.352956 4.347491 4.349352 2.513285 2.513636 0.000000 C20H24N2O 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 0 0 0 284.2267999999998 AuxInfo=1/0/N:9,17,18,23,21,22,14,15,19,20,12,13,6,10,11,16,5,8,7,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:47O1NNCC3CC3C3CCCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s2s5;s4;s3s6;s2;s5;s8;s12;s13s14;s11;s3;s3;s16;s16;s19;s20;s21s22;s6;s6;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3025083 0.1997656 0.1649596 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= 17391 NPrTT= 88126 LenC2= 15514 LenP2D= 48753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.61D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 271 271 271 271 272 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -959.553958668896 -959.514159872792 0.039798796103 -959.796823550706 -0.282663677914 -959.834992866445 -0.038169315739 -959.964682654039 -0.129689787594 -959.970484421594 -0.005801767555 -959.971083543923 -0.000599122329 -959.971209553738 -0.000126009816 -959.971217517666 -0.000007963927 -959.971170494538 0.000047023128 -959.971170357106 0.000000137432 -959.971171071201 -0.000000714096 -959.971171293350 -0.000000222148 -959.971171392935 -0.000000099585 -959.971171396896 -0.000000003962 -959.971171397035 -0.000000000139 -959.971171397065 -0.000000000030 -959.971171397056 0.000000000010 -959.971171397 18 9.549933314822e+02 -6.073364442511e+03 2.237327235198e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115903. IVT= 254852 IEndB= 254852 NGot= 4160749568 MDV= 3408492346 LenX= 3408492346 LenY= 3408414621 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 4160748816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762874789. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 4.21D+02 7.23D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.01D+02 1.48D+00. 141 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 3.61D-01 4.58D-02. 141 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 7.63D-05 5.41D-04. 81 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 1.99D-08 1.20D-05. 5 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 1.52D-12 8.37D-08. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 1.04D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 653 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.653 -1.208 209.028 -15.463 8.916 202.937 466.908 -18.606 353.512 -34.166 36.818 402.604 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4372.700S Thu May 4 17:57:42 2017 -18.74314 -14.04782 -13.98600 -9.99933 -9.94972 -9.94593 -9.93177 -9.92246 -9.91395 -9.91350 -9.91210 -9.91158 -9.91090 -9.91079 -9.91059 -9.91047 -9.91043 -9.90797 -9.90645 -9.90583 -9.90399 -9.89696 -9.89250 -0.95723 -0.88678 -0.83116 -0.78910 -0.77581 -0.74898 -0.70943 -0.67970 -0.67922 -0.67291 -0.65679 -0.63908 -0.63093 -0.59466 -0.57859 -0.55968 -0.55092 -0.53576 -0.52318 -0.51360 -0.50432 -0.47237 -0.45634 -0.45103 -0.42864 -0.42248 -0.41846 -0.40903 -0.40689 -0.40507 -0.39916 -0.39444 -0.38687 -0.37867 -0.37681 -0.37138 -0.36534 -0.36404 -0.35576 -0.33926 -0.33747 -0.33399 -0.33203 -0.32619 -0.32007 -0.31838 -0.31669 -0.31297 -0.30815 -0.30370 -0.29823 -0.29098 -0.28343 -0.26655 -0.23123 -0.22794 -0.22558 -0.20982 -0.19099 -0.15723 -0.05099 -0.04448 -0.04254 -0.03966 -0.01173 0.06465 0.07411 0.08134 0.08329 0.09297 0.09570 0.09955 0.10488 0.10957 0.11281 0.11705 0.12223 0.12408 0.12699 0.12996 0.13521 0.13569 0.14186 0.14653 0.14963 0.15115 0.15974 0.16517 0.16905 0.17147 0.17231 0.17595 0.18733 0.18959 0.19315 0.19631 0.19936 0.20642 0.21392 0.21790 0.22005 0.22200 0.23485 0.24091 0.24324 0.24749 0.25511 0.25601 0.26238 0.26821 0.27115 0.27374 0.27784 0.28970 0.29036 0.29834 0.30201 0.30691 0.31323 0.31656 0.32692 0.33001 0.33686 0.34089 0.34700 0.35283 0.35372 0.35918 0.36359 0.36703 0.36989 0.37361 0.37993 0.38092 0.38741 0.39379 0.39682 0.40081 0.40638 0.41104 0.41607 0.42417 0.42934 0.43010 0.43376 0.44099 0.44817 0.45645 0.46255 0.47242 0.47964 0.49160 0.49968 0.50371 0.50808 0.51224 0.52246 0.52722 0.54185 0.55920 0.56603 0.59326 0.60033 0.60563 0.60927 0.62255 0.62738 0.62897 0.64633 0.65104 0.66943 0.67451 0.68409 0.69845 0.71364 0.71985 0.72837 0.73192 0.78463 0.79746 0.82170 0.83522 0.84993 0.86181 0.87788 0.88896 0.90502 0.91357 0.91990 0.92530 0.93870 0.94899 0.95525 0.96110 0.98213 0.99606 1.00134 1.01362 1.01499 1.03114 1.03468 1.04818 1.05524 1.06031 1.08277 1.10187 1.11305 1.11785 1.12639 1.13784 1.15496 1.16121 1.17250 1.19214 1.19618 1.21356 1.22548 1.24156 1.25851 1.27885 1.29382 1.30073 1.33420 1.35623 1.39093 1.41873 1.44059 1.48409 1.51937 1.54344 1.58542 1.76476 22.30389 22.33509 22.48803 22.52627 22.53637 22.54306 22.55580 22.59297 22.60036 22.61265 22.61847 22.63037 22.65383 22.67221 22.68363 22.68644 22.70718 22.74790 22.77922 22.80108 31.53354 31.56011 41.58425 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 45 46 47 O N N 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 H H -0.229709 -0.220529 -0.082585 0.070516 0.296309 -0.430440 0.055095 0.253215 -0.728731 -0.355125 -0.568939 -0.428315 -0.338838 -0.258765 -0.227027 0.511224 -0.619111 -0.623029 -0.452489 -0.348698 -0.217732 -0.231338 -0.244634 0.227698 0.217237 0.241440 0.216415 0.228390 0.231278 0.181065 0.232231 0.265761 0.244489 0.255719 0.226347 0.225152 0.229132 0.183339 0.221144 0.218366 0.190186 0.232281 0.232281 0.235663 0.227234 0.227153 0.229673 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 O N N C C C C C C C C C C C C C C C C C C C C -0.229709 -0.220529 -0.082585 0.070516 0.296309 0.014495 0.055095 0.253215 -0.042486 0.057219 -0.070948 -0.183826 -0.083119 -0.032417 -0.001874 0.511224 0.014503 0.017804 -0.220208 -0.113034 0.009502 -0.004185 -0.014960 0.00000 5.28242172e-01 -2.73153785e-01 -8.75059076e-01 2.60653242e+02 -1.20843164e+00 2.09028013e+02 -1.54630998e+01 8.91559555e+00 2.02937397e+02 -20.4901 -7.0051 -0.0007 -0.0004 -0.0003 7.8122 8.7263 19.2598 27.8643 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.8507 19.2080 27.6977 34.3582 43.9967 58.1807 87.6958 110.4138 128.1782 153.9091 169.5862 188.6738 211.5416 214.3324 221.1151 231.9616 239.3429 249.2796 274.1409 291.6369 327.6170 342.9482 360.7899 377.3674 403.3656 430.0309 448.7514 459.5860 478.6752 480.2825 545.2421 564.5823 586.9819 613.5244 621.5157 646.5541 692.9999 703.8614 719.5124 744.0424 754.5131 758.0455 767.3848 800.5415 815.8528 829.2099 853.2292 862.6895 864.8832 915.7651 935.7959 940.3905 976.8916 977.3905 990.0968 990.7719 997.1805 1012.3547 1017.5579 1024.3567 1026.7113 1032.2233 1037.3579 1071.5204 1078.5730 1085.6091 1091.0796 1104.1166 1112.2448 1132.7853 1154.2824 1164.6355 1172.6082 1172.9543 1186.8688 1192.6020 1209.0697 1241.5975 1249.7901 1265.1002 1273.6315 1300.3044 1303.2244 1318.7060 1331.7985 1334.2629 1363.0894 1373.3071 1386.0018 1388.9660 1408.0752 1417.7013 1439.8017 1443.1346 1449.7347 1451.1118 1459.9672 1460.7708 1464.4959 1470.1090 1474.0563 1474.5204 1477.9730 1484.3122 1485.0040 1485.5665 1595.6400 1600.0520 1615.6541 1620.5062 1646.4541 2818.1917 2843.3048 2861.2163 2978.5783 2983.4385 2993.7658 3018.4110 3020.3438 3032.1464 3032.3981 3059.9906 3078.4039 3085.9653 3090.5574 3091.4829 3111.5377 3123.0314 3125.9751 3134.8325 3136.8262 3145.5885 3155.1200 3163.5911 3168.5905 2.5400 3.9005 4.3345 4.3322 4.6838 4.5569 2.7869 3.3026 3.4057 3.3826 4.3448 2.8018 1.3306 2.1060 1.7124 1.9679 1.7492 1.4794 3.7383 2.5547 3.7308 2.7824 3.2571 3.3379 2.8036 3.0888 2.5379 3.2674 5.7031 3.9735 5.2323 4.0444 3.9840 5.2215 4.6682 4.4203 5.7011 1.9777 3.2604 1.9177 3.4723 1.3063 2.4737 3.5058 3.5883 2.2104 1.2513 2.0513 1.5878 1.4621 1.4258 1.9140 1.3364 1.3651 3.8653 3.0113 1.4720 2.7701 2.2612 1.6263 2.0132 1.6529 2.8139 2.9127 1.9798 1.5489 1.5085 2.0834 1.9762 1.7248 1.9837 1.8226 1.0989 1.1530 1.1118 1.9650 2.8244 1.8414 2.3811 2.3929 1.4465 1.4406 1.3892 1.5360 3.1445 1.4832 1.8347 1.3025 1.3330 3.7171 3.9503 1.1463 1.1641 2.0783 1.0868 1.9191 1.0580 1.3241 1.0616 1.1522 1.1139 1.0552 1.0798 2.4208 1.0759 2.2038 6.2278 7.2794 6.1061 7.5623 9.9691 1.0688 1.0578 1.0574 1.0588 1.0344 1.0585 1.0713 1.0867 1.1008 1.0743 1.1033 1.1011 1.1006 1.1007 1.0998 1.0880 1.0859 1.0865 1.0908 1.0898 1.0959 1.0944 1.1014 1.0994 0.0005 0.0008 0.0020 0.0030 0.0053 0.0091 0.0126 0.0237 0.0330 0.0472 0.0736 0.0588 0.0351 0.0570 0.0493 0.0624 0.0590 0.0542 0.1655 0.1280 0.2359 0.1928 0.2498 0.2801 0.2688 0.3365 0.3011 0.4066 0.7699 0.5400 0.9165 0.7595 0.8088 1.1580 1.0624 1.0887 1.6132 0.5773 0.9945 0.6255 1.1647 0.4423 0.8583 1.3237 1.4072 0.8955 0.5367 0.8995 0.6998 0.7224 0.7357 0.9973 0.7514 0.7683 2.2325 1.7416 0.8624 1.6727 1.3794 1.0054 1.2503 1.0376 1.7841 1.9704 1.3569 1.0755 1.0580 1.4964 1.4404 1.3040 1.5573 1.4566 0.8903 0.9347 0.9228 1.6467 2.4326 1.6725 2.1913 2.2565 1.3825 1.4351 1.3901 1.5738 3.2860 1.5557 2.0085 1.4473 1.5088 4.2251 4.6146 1.3575 1.4219 2.5502 1.3458 2.3810 1.3287 1.6647 1.3415 1.4672 1.4260 1.3517 1.3897 3.1424 1.3980 2.8655 9.3423 10.9804 9.3910 11.7005 15.9223 5.0013 5.0387 5.1002 5.5344 5.4246 5.5897 5.7504 5.8407 5.9631 5.8205 6.0868 6.1477 6.1752 6.1943 6.1927 6.2060 6.2400 6.2554 6.3159 6.3180 6.3889 6.4186 6.4946 6.5031 0.3987 0.0205 0.0533 0.3600 1.4437 0.1939 1.4328 1.3515 0.3244 2.1698 1.2277 1.4791 0.5209 0.3504 0.2123 1.4095 0.8835 0.7670 1.9774 3.4461 13.0798 4.4791 1.3545 0.8932 0.2579 3.2509 0.1126 7.5256 4.3693 10.3222 12.5891 1.3520 8.8060 6.7467 9.0775 9.8468 2.6187 41.5153 5.8270 39.1538 1.1383 84.5226 7.9363 10.9401 14.9999 8.1344 0.3067 2.6600 2.3963 3.1390 1.8677 6.9643 0.0892 0.2390 7.7381 11.1439 2.3593 24.8868 7.7714 5.7852 10.2154 16.9640 21.2331 8.6269 13.2175 17.4381 3.3665 4.9052 11.6392 7.3826 10.8301 33.6586 0.7797 1.4161 1.3346 60.1881 1.4849 2.7523 3.0977 6.7463 1.6737 7.7235 22.0008 2.8776 98.8752 23.6812 4.2982 12.2382 10.3616 1.7692 1.8740 3.3718 2.6084 10.1714 4.1155 20.4757 12.2074 41.8157 13.3815 8.0505 6.1790 13.0218 18.8387 43.6834 27.8951 62.7281 2.7074 52.7517 8.6800 115.9990 157.4344 112.1009 84.3078 178.7777 34.5788 24.2316 29.5127 43.2814 14.2769 10.3101 49.6722 19.5314 37.0080 21.2703 37.4235 24.3742 9.4529 0.8401 2.3501 9.4027 10.9176 33.0691 27.9274 25.1441 15.8842 8 7 7 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 1 1 0.02 -0.02 0.03 0.00 -0.01 0.01 0.05 -0.02 -0.05 0.00 0.00 0.02 0.00 0.01 0.01 0.02 0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 0.06 0.05 0.09 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 -0.01 0.18 0.05 0.07 -0.22 -0.09 -0.12 0.00 0.00 -0.03 -0.01 0.00 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.03 -0.04 -0.02 0.01 0.05 0.03 -0.05 0.00 0.00 0.02 -0.02 0.03 0.01 -0.02 -0.01 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