Gaussian 09 GINC-KIMIK2032 CBGUSER 000099703 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.1788999999998 0 1 AuxInfo=1/0/N:15,16,22,12,10,11,17,19,18,13,9,21,6,20,14,7,8,5,2,4,1,3/CRV:7.3,8.3,9.3,10.3,12.3,15.3,18.1,19.1/rA:42OO1OOO1CCCCCCCC3C3CCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s7;s8;s10s11;s7;s1s2s8;s7;s8;s9;s13s17;s13;s3s4s18;s3s5s19;s4;s6;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8144.inp" -scrdir="/scratch/" chk=000099703.chk nprocshared=4 mem=7GB #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 000099703 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 17 17 18 19 19 20 22 22 22 9 14 14 20 21 20 22 21 7 8 9 23 10 13 15 11 14 16 17 24 12 25 26 12 27 28 29 30 18 19 31 32 33 34 35 36 18 37 20 21 38 39 40 41 42 1.4327 1.3603 1.2229 1.4413 1.3556 1.4266 1.4193 1.2259 1.568 1.5425 1.5274 1.101 1.5536 1.5413 1.5489 1.5302 1.511 1.5389 1.4931 1.0965 1.5342 1.097 1.0992 1.5287 1.0978 1.0978 1.0971 1.0964 1.4516 1.3445 1.096 1.0965 1.0963 1.0942 1.0963 1.0967 1.3397 1.0879 1.5001 1.4758 1.0836 1.0972 1.094 1.0945 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 20 20 7 7 7 8 8 9 6 6 6 10 10 13 6 6 6 11 11 14 1 1 1 6 6 17 7 7 7 12 12 25 8 8 8 12 12 27 10 10 10 11 11 29 7 7 18 1 1 2 7 7 7 31 31 32 8 8 8 34 34 35 9 9 18 13 13 17 13 13 21 3 3 3 4 4 18 3 3 5 4 4 4 40 40 41 1 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 14 21 22 8 9 23 9 23 23 10 13 15 13 15 15 11 14 16 14 16 16 6 17 24 17 24 24 12 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 18 19 19 2 8 8 31 32 33 32 33 33 34 35 36 35 36 36 18 37 37 17 20 20 21 38 38 4 18 39 18 39 39 5 19 19 40 41 42 41 42 42 111.3668 120.324 111.3397 115.9789 114.9994 106.9322 105.0283 107.0266 106.2403 106.4084 112.9754 108.9011 113.7555 107.7885 106.8404 112.8028 103.9033 111.1731 110.5461 110.8873 107.1721 106.6429 107.6305 107.5946 116.6792 109.6938 108.2396 113.8635 111.9186 108.561 109.6106 107.9576 104.4173 112.7046 110.8385 109.763 109.2038 109.3417 104.6729 113.8733 108.519 110.1095 109.6791 108.7496 105.5834 117.0634 124.36 118.5635 123.801 110.7108 125.4563 111.9682 111.2389 111.2176 107.6218 107.2925 107.2688 111.9868 111.0792 111.2401 107.7487 107.6959 106.8584 124.2482 116.4099 119.3336 122.4174 115.6534 121.9182 122.7329 122.1434 115.0029 110.8336 111.4567 106.7175 108.8027 108.8599 110.1293 122.5393 116.5127 120.8947 111.1289 111.0044 108.0572 110.3339 107.9214 108.2718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 14 14 14 9 9 21 21 21 20 20 22 22 22 20 20 20 8 8 8 9 9 9 23 23 23 7 7 7 9 9 9 23 23 23 7 7 7 8 8 8 23 23 23 6 6 6 13 13 13 15 15 15 6 6 10 10 15 15 6 6 6 10 10 10 13 13 13 6 6 6 14 14 14 16 16 16 6 6 11 11 16 16 6 6 6 11 11 11 14 14 14 1 1 6 6 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 7 7 19 19 7 7 18 18 9 9 37 37 13 13 13 17 17 17 13 13 38 38 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 19 19 19 19 9 9 9 14 14 20 20 20 21 21 20 20 20 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 6 17 24 2 8 4 18 39 5 19 3 18 39 40 41 42 10 13 15 10 13 15 10 13 15 11 14 16 11 14 16 11 14 16 1 17 24 1 17 24 1 17 24 12 25 26 12 25 26 12 25 26 18 19 18 19 18 19 31 32 33 31 32 33 31 32 33 12 27 28 12 27 28 12 27 28 1 2 1 2 1 2 34 35 36 34 35 36 34 35 36 18 37 18 37 18 37 11 29 30 11 29 30 11 29 30 10 29 30 10 29 30 10 29 30 17 20 17 20 21 38 21 38 13 20 13 20 3 4 39 3 4 39 3 5 3 5 16.189 -109.7358 133.8206 169.5884 -12.3693 -78.7456 42.5935 162.8673 162.8602 -19.7746 -57.1105 -179.9998 59.9691 67.8723 -55.3184 -173.9004 40.2659 -85.2529 156.2074 163.3229 37.8042 -80.7355 -78.9981 155.4831 36.9434 14.6282 134.3821 -110.6537 -113.5117 6.2423 121.2065 133.8407 -106.4054 8.5588 -141.9772 -21.7125 101.7853 -13.2489 107.0158 -129.4864 99.9542 -139.7811 -16.2833 -61.2807 173.7179 58.9958 63.7616 -61.2398 -175.9619 -177.9682 57.0304 -57.6918 -36.4356 144.9035 -157.8902 23.4489 83.2962 -95.3647 60.7442 -178.7917 -59.2846 175.7955 -63.7404 55.7667 -61.5799 58.8842 178.3914 -54.1919 -176.9283 67.9367 -170.0368 67.2267 -47.9082 71.2448 -51.4916 -166.6266 3.2245 -178.7726 124.5002 -57.4969 -114.5467 63.4562 60.6468 -178.8252 -59.9258 -65.6993 54.8287 173.7281 173.5637 -65.9083 52.9911 122.0649 -59.0002 2.3276 -178.7375 -121.9148 57.0202 24.5216 146.9753 -97.9154 150.7449 -86.8014 28.3079 -96.0935 26.3602 141.4695 33.993 -87.8212 157.1741 157.64 35.8259 -79.1789 -88.3729 149.813 34.8082 18.2993 -160.5173 -162.9593 18.224 -175.1581 0.643 6.1997 -177.9992 -0.2097 178.5336 -179.1155 -0.3722 -40.8314 81.6825 -159.0762 140.3455 -97.1406 22.1006 -6.4414 170.9702 177.4811 -5.1073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13559 LenP2D= 44170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.52D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00256 0.00274 0.00454 0.00620 0.01030 0.01042 0.01179 0.01338 0.01406 0.01599 0.01626 0.01683 0.01871 0.02086 0.02254 0.02380 0.02939 0.03179 0.03550 0.03631 0.03872 0.04229 0.04564 0.04597 0.04783 0.04911 0.05070 0.05203 0.05396 0.05411 0.05548 0.05570 0.05675 0.06089 0.06263 0.06422 0.06735 0.07177 0.08106 0.08166 0.08290 0.08352 0.08534 0.09115 0.09418 0.09744 0.10229 0.10338 0.10745 0.11440 0.12258 0.14895 0.15825 0.15921 0.15967 0.15988 0.16000 0.16000 0.16008 0.16026 0.16042 0.16100 0.16194 0.16438 0.16856 0.18631 0.19534 0.19897 0.20492 0.22184 0.23382 0.23853 0.24196 0.24711 0.24898 0.25716 0.26461 0.27164 0.27543 0.27848 0.27961 0.28419 0.28822 0.29292 0.29662 0.31125 0.31676 0.32297 0.33565 0.33795 0.33941 0.33966 0.33989 0.34002 0.34030 0.34036 0.34062 0.34071 0.34095 0.34102 0.34118 0.34155 0.34256 0.34308 0.34369 0.34380 0.34667 0.35075 0.35572 0.36918 0.37643 0.41628 0.43038 0.46509 0.50431 0.54124 0.54948 0.90286 0.93688 RFO step: Lambda=-2.74376887D-07. 1 2 0.00097266 0.00000088 0.00000084 0.00000024 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 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 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 2.85319 2.67233 2.34459 2.81194 2.68923 2.72996 2.79332 2.36256 2.97308 2.96631 2.94712 2.09083 2.93824 2.90175 2.95067 2.93715 2.91105 2.93619 2.84099 2.08731 2.94232 2.09001 2.09377 2.93405 2.08799 2.09083 2.08971 2.08850 2.77373 2.59631 2.08776 2.08654 2.09023 2.08470 2.08614 2.08895 2.57423 2.07328 2.86287 2.78552 2.06495 2.09453 2.08584 2.09538 2.07854 1.92112 2.06150 1.97639 2.00775 2.01137 1.84646 1.84060 1.87428 1.87596 1.86208 1.97124 1.89771 1.96063 1.91471 1.85689 1.94272 1.83080 1.96906 1.91987 1.93160 1.86523 1.85526 1.86820 1.82188 2.02912 1.95558 1.91854 1.97791 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2.08614 2.08894 2.57427 2.07329 2.86306 2.78543 2.06495 2.09455 2.08590 2.09545 2.07851 1.92115 2.06177 1.97645 2.00770 2.01136 1.84652 1.84057 1.87431 1.87595 1.86204 1.97125 1.89770 1.96059 1.91482 1.85687 1.94273 1.83073 1.96905 1.91995 1.93165 1.86517 1.85516 1.86817 1.82182 2.02897 1.95574 1.91872 1.97787 1.92895 1.86285 1.92659 1.92131 1.84021 1.94337 1.90828 1.90768 1.93147 1.91290 1.85809 1.96405 1.90215 1.92541 1.92466 1.88926 1.85524 2.06652 2.14737 2.06661 2.11669 1.93535 2.23051 1.94972 1.93087 1.92014 1.87878 1.89295 1.88970 1.94077 1.91669 1.94118 1.89508 1.88543 1.88305 2.15716 2.02298 2.10303 2.13757 2.05023 2.09385 2.16026 2.13190 1.98962 1.92709 1.97204 1.79320 1.86517 1.93973 1.96796 2.06473 2.04679 2.16975 1.93486 1.93123 1.83906 1.91229 1.92683 1.91867 0.26003 -1.91915 2.33014 3.03131 -0.14564 -1.39841 0.68929 2.81484 2.83728 -0.36802 -1.09922 3.03283 0.87899 1.10558 -1.01982 -3.09289 0.67782 -1.48457 2.74181 2.82546 0.66307 -1.39374 -1.38788 2.73291 0.67611 0.34225 2.41794 -1.84151 -1.89406 0.18163 2.20537 2.39231 -1.81519 0.20855 -2.50025 -0.42364 1.80320 -0.26613 1.81048 -2.24587 1.72955 -2.47703 -0.25019 -1.11540 2.99484 1.00236 1.05356 -1.11938 -3.11186 3.11505 0.94211 -1.05037 -0.59087 2.63066 -2.69802 0.52351 1.48972 -1.57194 1.06935 -3.12112 -1.03399 3.09971 -1.09076 0.99636 -1.05864 1.03407 3.12120 -1.03340 3.11010 1.08250 -3.05491 1.08859 -0.93901 1.17111 -0.96858 -2.99618 -0.02855 3.07481 2.06241 -1.11743 -2.12289 0.98046 1.15933 -3.02594 -0.94279 -1.03043 1.06748 -3.13255 -3.12079 -1.02288 1.06028 2.14817 -0.98625 0.07866 -3.05577 -2.16629 0.98247 0.45791 2.59851 -1.65400 2.63213 -1.51046 0.52022 -1.62667 0.51392 2.54460 0.61909 -1.50880 2.75156 2.74538 0.61749 -1.40533 -1.49376 2.66154 0.63871 0.26218 -2.81967 -2.95559 0.24574 -3.11438 -0.03315 0.10715 -3.09481 0.01207 3.09247 -3.13700 -0.05660 -0.62526 1.49774 -2.64919 2.57452 -1.58568 0.55059 -0.05059 3.02309 -3.13624 -0.06256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000018 0.006379 0.000973 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.057150e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 17 17 18 19 19 20 22 22 22 9 14 14 20 21 20 22 21 7 8 9 23 10 13 15 11 14 16 17 24 12 25 26 12 27 28 29 30 18 19 31 32 33 34 35 36 18 37 20 21 38 39 40 41 42 1.5098 1.4141 1.2407 1.488 1.4231 1.4446 1.4782 1.2502 1.5733 1.5697 1.5595 1.1064 1.5548 1.5355 1.5614 1.5543 1.5405 1.5538 1.5034 1.1046 1.557 1.106 1.108 1.5526 1.1049 1.1064 1.1058 1.1052 1.4678 1.3739 1.1048 1.1041 1.1061 1.1032 1.1039 1.1054 1.3622 1.0971 1.515 1.474 1.0927 1.1084 1.1038 1.1088 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 20 20 7 7 7 8 8 9 6 6 6 10 10 13 6 6 6 11 11 14 1 1 1 6 6 17 7 7 7 12 12 25 8 8 8 12 12 27 10 10 10 11 11 29 7 7 18 1 1 2 7 7 7 31 31 32 8 8 8 34 34 35 9 9 18 13 13 17 13 13 21 3 3 3 4 4 18 3 3 5 4 4 4 40 40 41 1 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 14 21 22 8 9 23 9 23 23 10 13 15 13 15 15 11 14 16 14 16 16 6 17 24 17 24 24 12 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 18 19 19 2 8 8 31 32 33 32 33 33 34 35 36 35 36 36 18 37 37 17 20 20 21 38 38 4 18 39 18 39 39 5 19 19 40 41 42 41 42 42 110.0721 118.1155 113.2391 115.0357 115.2431 105.7945 105.4584 107.3886 107.4843 106.6896 112.9438 108.7307 112.336 109.7046 106.3919 111.3098 104.8973 112.8187 110.0002 110.6727 106.8701 106.2984 107.04 104.386 116.2603 112.0465 109.9245 113.326 110.5226 106.7365 110.3859 110.0765 105.4345 111.3507 109.3409 109.3002 110.6616 109.6041 106.4539 112.5328 108.9825 110.3234 110.2741 108.2475 106.2931 118.3998 123.0408 118.4072 121.2757 110.8857 127.8035 111.7143 110.6283 110.018 107.6468 108.4547 108.2705 111.2018 109.816 111.221 108.5776 108.0288 107.8907 123.5947 115.9116 120.4926 122.4703 117.4623 119.9805 123.776 122.1467 113.997 110.4114 112.9781 102.745 106.8825 111.1401 112.749 118.3004 117.267 124.3112 110.8523 110.6522 105.3727 109.5734 110.3967 109.9299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 14 14 14 9 9 21 21 21 20 20 22 22 22 20 20 20 8 8 8 9 9 9 23 23 23 7 7 7 9 9 9 23 23 23 7 7 7 8 8 8 23 23 23 6 6 6 13 13 13 15 15 15 6 6 10 10 15 15 6 6 6 10 10 10 13 13 13 6 6 6 14 14 14 16 16 16 6 6 11 11 16 16 6 6 6 11 11 11 14 14 14 1 1 6 6 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 7 7 19 19 7 7 18 18 9 9 37 37 13 13 13 17 17 17 13 13 38 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 19 19 19 9 9 9 14 14 20 20 20 21 21 20 20 20 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 6 17 24 2 8 4 18 39 5 19 3 18 39 40 41 42 10 13 15 10 13 15 10 13 15 11 14 16 11 14 16 11 14 16 1 17 24 1 17 24 1 17 24 12 25 26 12 25 26 12 25 26 18 19 18 19 18 19 31 32 33 31 32 33 31 32 33 12 27 28 12 27 28 12 27 28 1 2 1 2 1 2 34 35 36 34 35 36 34 35 36 18 37 18 37 18 37 11 29 30 11 29 30 11 29 30 10 29 30 10 29 30 10 29 30 17 20 17 20 21 38 21 38 13 20 13 20 3 4 39 3 4 39 3 5 3 14.8662 -110.0066 133.4688 173.6867 -8.311 -80.0695 39.558 161.33 162.6941 -21.1361 -62.9666 173.788 50.3784 63.5314 -58.2504 -177.0288 38.8231 -85.0774 157.0747 161.8785 37.978 -79.8699 -79.5298 156.5697 38.7218 19.6164 138.5415 -105.4998 -108.5183 10.4067 126.3655 137.0724 -104.0025 11.9562 -143.2409 -24.2479 103.3255 -15.2303 103.7626 -128.664 99.1126 -141.8945 -14.3211 -63.8997 171.5959 57.4346 60.3753 -64.129 -178.2903 178.489 53.9847 -60.1767 -33.8744 150.6866 -154.6102 29.9508 85.3352 -90.1039 61.2617 -178.8329 -59.251 177.5921 -62.5025 57.0793 -60.6636 59.2418 178.8237 -59.2067 178.1972 62.0308 -175.033 62.3709 -53.7954 67.1003 -55.4958 -171.6622 -1.6557 176.1834 118.1468 -64.0141 -121.6574 56.1817 66.4226 -173.3784 -54.0241 -59.039 61.16 -179.4857 -178.8028 -58.6037 60.7505 123.0902 -56.5149 4.5013 -175.1038 -124.1105 56.2844 26.2393 148.8849 -94.7696 150.8177 -86.5368 29.8088 -93.1992 29.4464 145.792 35.4643 -86.452 157.654 157.2975 35.3812 -80.5129 -85.5957 152.4881 36.594 15.0643 -161.5406 -169.282 14.1131 -178.4397 -1.8956 6.1216 -177.3344 0.6626 177.1847 -179.7496 -3.2276 -35.879 85.7598 -151.8324 147.4276 -90.9335 31.4743 -2.8695 173.0472 -179.6669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 0 284.1788999999998 AuxInfo=1/0/N:15,16,22,12,10,11,17,19,18,13,9,21,6,20,14,7,8,5,2,4,1,3/CRV:7.3,8.3,9.3,10.3,12.3,15.3,18.1,19.1/rA:42OO1OOO1CCCCCCCC3C3CCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s7;s8;s10s11;s7;s1s2s8;s7;s8;s9;s13s17;s13;s3s4s18;s3s5s19;s4;s6;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279675 0.000000 5.522572 6.507352 0.000000 5.614160 7.282030 2.361168 0.000000 6.981210 7.526006 2.264572 4.067980 0.000000 2.374684 3.595873 5.122453 5.078440 6.032236 0.000000 3.706658 4.827416 4.351717 4.318182 4.899408 1.568005 0.000000 2.363774 2.433636 5.655689 6.152050 6.358558 1.542510 2.637597 0.000000 1.432715 3.470896 4.861333 4.569534 6.299580 1.527400 2.610720 2.436002 0.000000 4.700467 5.203340 5.208083 5.575181 5.115770 2.499697 1.553573 2.861134 3.889056 0.000000 3.483390 3.019121 5.153920 6.172755 5.405225 2.559386 2.845154 1.530212 3.497894 2.566931 0.000000 4.676122 4.504891 5.340619 6.269609 5.080201 3.008710 2.587610 2.546464 4.292618 1.534164 1.528750 0.000000 3.972666 5.116818 2.812188 3.118388 3.571767 2.592513 1.541342 3.421512 2.958181 2.592020 3.226090 3.165649 0.000000 1.360306 1.222935 5.804246 6.323881 6.892873 2.404704 3.708247 1.511018 2.307215 4.269488 2.499539 3.866148 4.106818 0.000000 4.620579 6.101203 5.039247 4.284524 5.633631 2.535965 1.548880 3.914835 3.283737 2.506569 4.352874 3.910014 2.481537 4.910673 0.000000 3.364560 2.999910 7.151622 7.535571 7.688663 2.542106 3.637355 1.538902 3.556818 3.442906 2.527631 3.142524 4.749033 2.454477 4.632280 0.000000 2.361721 4.250979 3.595087 3.258511 5.347978 2.571008 2.908378 3.451191 1.493069 4.340326 4.022409 4.738194 2.446869 3.242523 3.532220 4.814952 0.000000 3.447272 4.955911 2.430893 2.380113 4.062607 2.944509 2.553238 3.820914 2.505081 3.885163 3.928030 4.325760 1.451649 3.978190 3.232124 5.266090 1.339692 0.000000 5.162700 5.993955 2.408668 3.331196 2.353495 3.797164 2.553903 4.369383 4.270823 2.986532 3.727282 3.344535 1.344453 5.123898 3.360557 5.650635 3.624630 2.404404 0.000000 4.692698 6.115562 1.441287 1.426617 3.549015 4.443492 3.881362 5.242642 3.889129 5.090133 5.144164 5.472336 2.498588 5.272217 4.353056 6.724069 2.483947 1.500068 2.778220 0.000000 5.875962 6.648397 1.355573 3.077517 1.225948 4.981250 3.922057 5.445502 5.131311 4.427822 4.703375 4.543855 2.476151 5.918018 4.666100 6.839940 4.137193 2.839997 1.475809 2.426471 0.000000 6.847349 8.437730 2.767400 1.419251 4.310568 6.470660 5.679527 7.470859 5.905512 6.846846 7.375867 7.462562 4.384552 7.562430 5.633192 8.892986 4.515069 3.661498 4.306452 2.350126 3.619163 0.000000 2.923416 4.157767 6.100416 5.778157 6.964817 1.101019 2.162516 2.141536 2.117976 2.854581 3.346182 3.588675 3.470542 3.015921 2.550212 2.457586 3.365933 3.849329 4.656774 5.330646 5.925771 7.194835 0.000000 2.050544 4.220141 5.614254 4.883920 7.137846 2.159642 3.199371 3.242956 1.096500 4.518392 4.467086 5.140513 3.714264 3.104421 3.392990 4.045574 2.111018 3.199911 5.057197 4.471395 5.942072 6.212931 2.224735 0.000000 5.688761 6.230898 5.243121 5.607046 4.771308 3.482872 2.211216 3.938117 4.772971 1.097033 3.449454 2.164920 2.884679 5.312777 2.740926 4.502674 5.004956 4.308321 2.852950 5.292630 4.264408 6.773771 3.801809 5.360903 0.000000 4.967634 5.441474 6.238148 6.389440 6.199508 2.690566 2.170021 3.030567 4.192878 1.099200 3.093045 2.145169 3.518699 4.512827 2.695672 3.115894 4.933109 4.694205 4.046661 5.990115 5.504000 7.709251 2.613363 4.635855 1.735569 0.000000 4.038656 2.888322 5.947493 7.161167 6.067588 3.511596 3.929756 2.177584 4.357661 3.469415 1.097793 2.155523 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7.012270 8.101657 8.389701 6.630503 8.685304 7.208831 5.774404 5.898397 7.279860 9.523044 10.043261 9.795794 5.108428 5.212827 3.027324 0.000000 6.829886 8.558558 3.322491 2.137896 5.210593 6.891448 6.398129 7.813971 6.023252 7.669330 7.716711 8.096810 5.123826 7.719339 6.456011 9.304143 4.565896 4.050625 5.239298 2.709062 4.503643 1.108826 7.652919 6.290505 7.754739 8.517904 8.550497 6.792564 9.201749 7.892783 5.799057 6.442522 7.491629 9.648577 9.973630 9.588911 4.195207 6.215693 2.440730 1.807726 0.000000 7.503151 9.378248 3.902106 2.063200 5.263042 7.032826 6.274802 8.192178 6.395761 7.506107 8.148983 8.229395 5.160281 8.379811 5.937719 9.574663 5.103586 4.435709 5.167756 3.342622 4.632434 1.099916 7.632462 6.526557 7.401432 8.282034 9.107149 7.361732 9.303904 8.044717 5.267151 5.699668 6.933149 9.746727 10.380016 9.820612 4.993153 5.968459 3.634859 1.809528 1.808528 0.000000 0.4878591 0.2176099 0.1919787 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= 252 253 253 253 253 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13512 LenP2D= 43912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.17D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 253 253 253 253 253 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1034.12163259263 -1033.98984507371 0.131787518922 -1034.34579386451 -0.355948790803 -1034.48482147657 -0.139027612066 -1034.56866023269 -0.083838756118 -1034.57606357252 -0.007403339825 -1034.57767585685 -0.001612284335 -1034.57787460326 -0.000198746410 -1034.57789217734 -0.000017574079 -1034.57789589180 -0.000003714457 -1034.57796945007 -0.000073558272 -1034.57797018448 -0.000000734407 -1034.57797003371 0.000000150762 -1034.57797034108 -0.000000307364 -1034.57797038276 -0.000000041685 -1034.57797038516 -0.000000002397 -1034.57797038534 -0.000000000176 -1034.57797038531 0.000000000025 -1034.57797038533 -0.000000000020 -1034.57797039 19 1.031149011749e+03 -6.384633530620e+03 2.334136738683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.61439692e-01 8.73368756e-02 2.27244095e+00 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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006457597 0.040476096 -0.010733936 0.016422220 0.010320079 -0.026446565 -0.021796081 0.024464138 -0.028139897 0.021344688 -0.007968363 0.016971872 -0.025779785 -0.022474984 -0.024061706 -0.006022051 -0.011297869 0.009283633 0.001847991 -0.007434774 0.003481731 0.002343302 -0.009315143 0.004571662 -0.021213332 0.001996110 0.022299492 -0.001057148 0.001754127 -0.000390573 -0.004117915 -0.001366650 -0.009544383 0.000227183 -0.007983805 -0.002213511 0.028431884 0.005763166 0.011457779 0.007202413 -0.022522590 -0.002184018 -0.002868513 0.003220400 0.002130902 0.006497329 -0.000860496 -0.000993912 0.001612381 0.013172154 0.002037055 -0.008558303 -0.009821006 0.000829751 -0.009007569 -0.013240844 -0.003529058 0.016197644 0.014324659 0.007899741 0.030454053 -0.017001787 0.030966079 -0.028019115 0.003012421 0.002911443 -0.000130196 -0.003561300 0.004018465 0.001924489 0.006505470 0.002985313 -0.006337286 -0.001900916 0.002255707 0.002767176 0.004096250 0.006370854 0.005152895 0.001866550 -0.002399107 -0.005753626 0.003515070 -0.001289315 0.004660694 -0.004119388 0.000501701 -0.003865946 -0.001954279 -0.004355223 -0.003227788 0.005512007 0.000735864 -0.004369130 -0.002932771 -0.000164633 0.006371232 -0.001670492 0.002144351 -0.002116806 -0.005275904 0.003813790 0.001995740 -0.000613366 -0.005043101 0.002050482 0.004344554 0.004168040 0.000719033 0.007070732 -0.002009067 -0.000208217 -0.006155227 -0.000180200 -0.003443170 0.003298187 -0.010141093 -0.003958440 -0.003291500 -0.006306382 -0.002615318 0.007090655 -0.007786033 -0.000214696 0.000960629 0.006076489 0.040476096 0.011135237 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1034.60014980103 -1034.60016198056 -0.000012179525 -1034.60016000888 0.000001971678 -1034.60016219587 -0.000002186992 -1034.60016225386 -0.000000057986 -1034.60016225889 -0.000000005029 -1034.60016226069 -0.000000001799 -1034.60016226083 -0.000000000141 -1034.60016226081 0.000000000017 -1034.60016226 9 1.029691781433e+03 -6.327613437439e+03 2.306714034505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.813716 -18.804790 -18.790680 -18.767059 -18.761711 -10.033783 -10.030582 -10.027753 -9.989861 -9.957477 -9.952949 -9.951930 -9.947823 -9.946823 -9.943937 -9.940161 -9.932159 -9.917001 -9.912615 -9.911036 -9.909642 -9.905378 -1.012123 -1.011501 -0.965577 -0.946937 -0.923811 -0.821029 -0.779250 -0.748894 -0.729059 -0.709371 -0.691609 -0.653953 -0.638963 -0.632256 -0.609097 -0.603778 -0.582325 -0.561118 -0.548323 -0.504372 -0.500656 -0.490487 -0.477176 -0.467667 -0.457421 -0.451355 -0.440647 -0.432939 -0.419388 -0.409417 -0.405312 -0.396515 -0.392861 -0.388609 -0.385764 -0.380778 -0.377262 -0.374490 -0.364666 -0.360428 -0.356838 -0.355056 -0.344632 -0.338044 -0.328507 -0.324244 -0.318033 -0.312757 -0.306307 -0.297623 -0.289909 -0.283651 -0.277401 -0.266242 -0.260217 -0.246910 -0.234608 -0.229843 -0.225461 -0.120534 -0.055454 -0.046894 0.011226 0.036846 0.045052 0.051864 0.060817 0.065829 0.075061 0.080751 0.088555 0.091410 0.096385 0.103223 0.103842 0.106013 0.112814 0.113666 0.119007 0.124813 0.133973 0.137071 0.143347 0.150349 0.152005 0.158156 0.158508 0.166972 0.169101 0.170447 0.173757 0.178950 0.184052 0.190313 0.193896 0.200842 0.207741 0.212844 0.218167 0.223248 0.231788 0.237759 0.242229 0.243737 0.250906 0.256167 0.261664 0.263859 0.267193 0.282909 0.286445 0.296437 0.297405 0.301143 0.305536 0.322420 0.328588 0.331744 0.338790 0.345205 0.359984 0.361010 0.367482 0.375802 0.379559 0.380253 0.389742 0.393485 0.405589 0.407230 0.415327 0.427053 0.432822 0.443237 0.454899 0.460261 0.470333 0.475244 0.480983 0.489239 0.503772 0.507788 0.515359 0.521110 0.530662 0.538377 0.559155 0.565766 0.580756 0.604286 0.612349 0.627502 0.647974 0.654251 0.661171 0.685364 0.700197 0.718830 0.734454 0.760873 0.772545 0.774253 0.789459 0.805446 0.809753 0.814314 0.835791 0.845752 0.857724 0.864878 0.872562 0.879235 0.889288 0.913287 0.923062 0.942956 0.951903 0.959428 0.973788 1.002414 1.006895 1.017616 1.020744 1.032368 1.050284 1.057400 1.060411 1.061494 1.081068 1.098053 1.104162 1.113049 1.125609 1.129847 1.155383 1.161506 1.172141 1.182629 1.192544 1.210410 1.223639 1.241525 1.254890 1.283248 1.292233 1.330832 1.359218 1.365096 1.423443 1.539041 1.588013 1.634396 1.692852 1.707562 1.767105 1.804395 22.319220 22.425008 22.478897 22.508261 22.542017 22.553018 22.571756 22.594888 22.602726 22.624034 22.635836 22.641315 22.684618 22.700169 22.722157 22.736196 22.743157 41.491897 41.496015 41.521895 41.559094 41.567446 29.115496 29.115168 29.117435 29.116643 29.116907 15.956605 15.955098 15.959569 15.957998 15.953253 15.958536 15.951670 15.958407 15.957561 15.953257 15.956211 15.952260 15.956951 15.956813 15.957946 15.955509 15.955768 2.459641 2.418948 2.557057 2.721114 2.804370 1.453181 1.497447 1.593151 1.532600 1.554317 1.627516 1.639642 1.385449 1.461782 1.830726 1.560527 1.434756 1.502647 1.610807 1.476638 1.682288 1.514798 1.410783 1.430959 1.354475 1.260048 1.238316 1.187903 1.321671 1.281152 1.228177 1.424482 1.448985 1.412318 1.482541 1.983599 1.655047 1.424833 1.479783 1.275427 1.402478 1.648695 1.229474 1.456223 1.410447 1.623573 1.416943 1.655103 1.571074 1.761097 1.702087 1.687121 1.552460 2.375919 2.316183 1.988589 1.948835 2.310853 2.333774 1.710014 2.220618 2.052728 1.965260 1.935539 1.818495 1.596363 1.785052 1.550844 1.304626 1.214166 1.290911 1.479551 1.525755 1.476923 1.352210 1.468626 1.470476 1.525546 1.583484 1.195072 1.382923 1.419770 1.769880 1.310847 1.342409 1.381017 1.465263 1.446620 1.399359 1.439817 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2.899828 2.975377 2.837422 2.925085 2.973086 3.150777 3.228180 3.060787 3.517807 3.398984 5.158779 5.064141 4.996240 5.188750 5.261862 57.409214 57.404746 57.405396 57.391709 57.409028 57.408134 57.398063 57.397941 57.395231 57.399776 57.398449 57.395811 57.393182 57.406891 57.400104 57.395671 57.390686 105.847058 105.847600 105.848728 105.839357 105.839913 1.029691781433D+03 PT4795S 2017-06-28T00:50:31.000+02:00 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 O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.169519 -0.194520 -0.181113 -0.217453 -0.206175 -0.299858 0.214338 0.196281 -0.169246 -0.553888 -0.538462 -0.425227 0.471632 0.141926 -0.768305 -0.798051 -0.416734 0.374244 -0.601839 -0.314587 0.193237 -0.522658 0.263226 0.255963 0.224028 0.220616 0.250521 0.235920 0.221645 0.234373 0.239918 0.236930 0.220675 0.231023 0.251607 0.228444 0.253604 0.275151 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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 1.13249 0.85916 0.96106 0.89565 1.10760 1.16422 1.11696 0.31514 0.34810 0.30527 1.13254 0.85911 0.97991 0.84973 1.04874 1.28758 1.03766 0.31289 0.43099 0.26288 1.13244 0.85922 0.95465 0.89145 1.25138 0.97409 1.18302 0.44386 0.13421 0.39301 1.13243 0.85931 0.94934 0.90531 0.98811 1.31441 1.10200 0.20536 0.44886 0.34183 1.13255 0.85911 0.97980 0.86092 1.12164 1.15884 1.08526 0.33656 0.32194 0.36118 1.17433 0.81390 0.71485 0.66230 0.87376 0.83937 0.90464 0.09733 0.05272 0.13428 1.17436 0.81384 0.71928 0.56922 0.84478 0.87086 0.86028 0.03193 0.00187 -0.06216 1.17434 0.81389 0.72094 0.56358 0.86821 0.86380 0.85439 0.01472 -0.00993 -0.04997 1.17444 0.81391 0.74068 0.63868 0.82137 0.90132 0.83053 0.04066 0.10061 0.11503 1.17429 0.81413 0.71963 0.66872 0.90729 0.86936 0.88061 0.23279 0.12481 0.14226 1.17429 0.81411 0.72066 0.67630 0.92031 0.85164 0.88747 0.23245 0.09265 0.14812 1.17428 0.81422 0.72023 0.63830 0.91925 0.88094 0.85768 0.17498 0.13619 0.09499 1.17445 0.81366 0.75889 0.42899 0.87259 0.91418 0.77624 -0.08912 -0.18434 0.07047 1.17467 0.81375 0.80422 0.26919 0.76369 0.85358 0.81041 0.10558 0.15304 0.09948 1.17425 0.81417 0.72289 0.73542 0.92533 0.93406 0.84442 0.20896 0.25037 0.13620 1.17424 0.81423 0.72392 0.72711 0.86351 0.91851 0.92816 0.15085 0.22361 0.25299 1.17440 0.81390 0.75180 0.59981 0.88508 0.95120 0.75744 0.09699 0.14855 0.18964 1.17433 0.81374 0.75379 0.42543 0.89688 0.91990 0.79314 -0.16386 -0.12305 0.16147 1.17430 0.81395 0.74480 0.62000 0.85529 0.96040 0.82392 0.08903 0.24341 0.22716 1.17456 0.81383 0.75090 0.69523 0.84677 0.84243 0.79526 0.06572 0.18777 0.11433 1.17460 0.81389 0.80115 0.24969 0.85106 0.79480 0.80518 0.13792 0.01647 0.16441 1.17437 0.81431 0.74969 0.67650 0.71828 0.94404 0.96729 0.07553 0.18342 0.20106 0.51707 0.23727 0.51505 0.23226 0.51511 0.26799 0.51552 0.26535 0.51203 0.24180 0.51530 0.24928 0.51503 0.26693 0.51470 0.25315 0.51059 0.25009 0.51007 0.25475 0.51066 0.27384 0.51292 0.25738 0.50787 0.24162 0.51095 0.26381 0.51187 0.23421 0.51197 0.22299 0.51359 0.24795 0.51015 0.23662 0.51229 0.27997 0.51332 0.25090 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 O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.205660 -0.202026 -0.217340 -0.246960 -0.217812 -0.267472 0.175748 0.186031 -0.177239 -0.533894 -0.517994 -0.411062 0.463988 0.152406 -0.746057 -0.777131 -0.368814 0.348237 -0.552268 -0.286806 0.190827 -0.504486 0.245657 0.252687 0.216897 0.219129 0.246177 0.235422 0.218039 0.232149 0.239325 0.235186 0.215500 0.229698 0.250514 0.225240 0.253915 0.265045 0.238458 0.253225 0.207739 0.235782 0.00000 2.79246914e-01 8.20772925e-02 2.17612506e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7098 0.2086 5.5312 5.5804 -141.8500 -131.6586 -135.7804 -27.1250 4.5766 -0.4666 -5.4204 4.7711 0.6493 -27.1250 4.5766 -0.4666 -52.5949 26.1373 -2.4415 -12.6879 36.3521 64.2940 2.3882 3.9781 13.6491 43.5632 -4967.5048 -1887.0595 -1111.2290 -384.1848 -21.5959 -115.1927 -4.8533 9.3528 25.3832 -1239.5866 -1143.5912 -511.1946 10.7565 -2.0066 -44.7332 0 -1034.6001623 6.879E-9 4.612E-5 -4.0299007,3.5471899,0.4827108,-20.1667883,3.4025757,-0.3469333 C01 [X(C17H20O5)] 0.2792469 0.0820773 2.1761251 @ 0.000034262 0.000028578 0.000007828 0.000014986 0.000009961 -0.000043618 -0.000099247 0.000091270 0.000046271 0.000002028 0.000026250 0.000115513 -0.000146733 -0.000083770 0.000033817 0.000000255 -0.000027605 0.000015055 0.000025092 0.000032970 -0.000028950 -0.000070894 -0.000034027 -0.000025077 -0.000027276 0.000035112 0.000042865 0.000008536 -0.000014570 0.000011725 0.000010723 0.000018439 -0.000043075 0.000001289 -0.000040327 -0.000021896 -0.000003814 -0.000024288 0.000028471 0.000000438 -0.000021670 0.000004790 -0.000013453 0.000008697 0.000037381 0.000057645 0.000006146 -0.000000876 -0.000029091 -0.000021589 -0.000000578 0.000033537 0.000015541 0.000015270 -0.000113269 0.000013967 0.000054444 0.000052736 -0.000060884 -0.000122118 0.000335658 0.000022805 -0.000108311 -0.000053055 0.000018399 0.000031159 0.000002437 0.000002933 -0.000003571 0.000006760 0.000002417 -0.000025903 -0.000011180 0.000013996 0.000004270 -0.000001912 0.000004007 -0.000005074 -0.000002992 0.000001007 0.000006995 0.000004344 -0.000012739 0.000025030 -0.000003715 0.000015108 0.000002279 0.000002287 0.000006569 0.000000195 0.000002030 -0.000006042 -0.000011095 0.000005977 0.000002220 -0.000002913 0.000002558 -0.000002661 -0.000012931 -0.000007634 -0.000003996 -0.000004182 -0.000009251 -0.000000854 0.000000500 -0.000012098 -0.000003864 -0.000005208 0.000001900 -0.000001586 -0.000002245 -0.000002004 -0.000000056 0.000001134 -0.000017278 -0.000016479 0.000002466 0.000002183 0.000002019 -0.000017005 0.000004415 0.000009762 0.000002428 0.000012820 -0.000011165 -0.000005260 284.1788999999998 AuxInfo=1/0/N:15,16,22,12,10,11,17,19,18,13,9,21,6,20,14,7,8,5,2,4,1,3/CRV:7.3,8.3,9.3,10.3,12.3,15.3,18.1,19.1/rA:42OO1OOO1CCCCCCCC3C3CCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s7;s8;s10s11;s7;s1s2s8;s7;s8;s9;s13s17;s13;s3s4s18;s3s5s19;s4;s6;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000099703 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H20O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.1788999999998 0 1 AuxInfo=1/0/N:15,16,22,12,10,11,17,19,18,13,9,21,6,20,14,7,8,5,2,4,1,3/CRV:7.3,8.3,9.3,10.3,12.3,15.3,18.1,19.1/rA:42OO1OOO1CCCCCCCC3C3CCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s7;s8;s10s11;s7;s1s2s8;s7;s8;s9;s13s17;s13;s3s4s18;s3s5s19;s4;s6;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8828.inp" -scrdir="/scratch/" chk=000099703-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000099703 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000326 0.000056 0.027301 0.005761 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.565255e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1956.6075177986 260 608 260 81 81 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 42 42 42 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 0 284.1788999999998 AuxInfo=1/0/N:15,16,22,12,10,11,17,19,18,13,9,21,6,20,14,7,8,5,2,4,1,3/CRV:7.3,8.3,9.3,10.3,12.3,15.3,18.1,19.1/rA:42OO1OOO1CCCCCCCC3C3CCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s7;s8;s10s11;s7;s1s2s8;s7;s8;s9;s13s17;s13;s3s4s18;s3s5s19;s4;s6;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315358 0.000000 5.724820 6.824491 0.000000 5.614378 7.389655 2.408432 0.000000 7.262094 7.983826 2.296770 4.132820 0.000000 2.456309 3.680220 5.224457 5.080934 6.160319 0.000000 3.804517 4.949004 4.428164 4.378684 4.966821 1.573285 0.000000 2.434345 2.501080 5.758017 6.156313 6.541242 1.569705 2.651299 0.000000 1.509843 3.572530 4.982397 4.511807 6.453848 1.559550 2.645781 2.490212 0.000000 4.781564 5.294266 5.240597 5.650342 5.158908 2.509545 1.554847 2.853895 3.925572 0.000000 3.512296 3.140522 5.122466 6.097902 5.527330 2.579342 2.842880 1.554274 3.498907 2.586069 0.000000 4.752545 4.619305 5.300723 6.271233 5.126542 3.049680 2.599810 2.565856 4.334518 1.557010 1.552632 0.000000 4.071975 5.281080 2.893057 3.187526 3.656589 2.591645 1.535537 3.423580 2.982139 2.567124 3.153746 3.105399 0.000000 1.414137 1.240705 6.031742 6.379409 7.219671 2.465827 3.788636 1.540461 2.396867 4.315672 2.535074 3.919303 4.207899 0.000000 4.716005 6.210471 5.095079 4.354153 5.613727 2.547743 1.561429 3.947814 3.308945 2.548091 4.377727 3.960477 2.479756 4.991812 0.000000 3.499456 3.020286 7.239336 7.570927 7.807568 2.601903 3.637142 1.553766 3.682511 3.378352 2.556379 3.112403 4.736684 2.485241 4.673777 0.000000 2.422834 4.367928 3.701726 3.193069 5.479687 2.601365 2.954487 3.473208 1.503386 4.367340 3.945747 4.721287 2.481319 3.327084 3.588001 4.896241 0.000000 3.528120 5.098358 2.503867 2.377652 4.144067 2.960591 2.579974 3.820988 2.526290 3.881837 3.811351 4.256435 1.467795 4.068572 3.278451 5.293672 1.362223 0.000000 5.330386 6.267733 2.473856 3.419477 2.411096 3.838438 2.558523 4.436631 4.340984 2.965334 3.736552 3.312596 1.373906 5.308451 3.317196 5.665621 3.694398 2.441472 0.000000 4.763493 6.271296 1.488014 1.444630 3.615935 4.475219 3.932864 5.254223 3.909204 5.113127 5.028285 5.407280 2.549604 5.369000 4.423551 6.758596 2.492643 1.514963 2.840638 0.000000 6.093729 7.005492 1.423079 3.148195 1.250211 5.048964 3.936486 5.546668 5.236083 4.403276 4.716956 4.497664 2.512405 6.163844 4.620859 6.890288 4.237427 2.895536 1.474032 2.497028 0.000000 6.876006 8.611661 2.924744 1.478161 4.529618 6.540642 5.828477 7.554302 5.885334 7.032278 7.400887 7.579310 4.559250 7.678849 5.765961 9.002762 4.488101 3.735152 4.534931 2.440703 3.850096 0.000000 3.010079 4.206725 6.201228 5.793844 7.058028 1.106420 2.155689 2.173982 2.166380 2.856963 3.395249 3.646739 3.465776 3.060243 2.551118 2.543993 3.421908 3.884914 4.671381 5.381590 5.967396 7.265583 0.000000 2.080472 4.270519 5.748402 4.839694 7.285433 2.223833 3.277397 3.316127 1.104556 4.604296 4.501677 5.228548 3.771417 3.164717 3.469657 4.216381 2.147556 3.259290 5.141695 4.520941 6.050464 6.173947 2.321296 0.000000 5.778899 6.352325 5.258969 5.703683 4.767191 3.487909 2.201474 3.945042 4.803243 1.105987 3.487868 2.201635 2.861419 5.379529 2.745790 4.440150 5.032719 4.307849 2.802648 5.323244 4.201602 6.995048 3.786998 5.435138 0.000000 5.002578 5.449756 6.279432 6.464702 6.245480 2.661688 2.153453 2.979979 4.199407 1.107977 3.117519 2.199155 3.492139 4.494082 2.738090 3.002439 4.946080 4.689971 4.028464 6.017584 5.484612 7.886821 2.573055 4.697263 1.761554 0.000000 4.016893 2.939578 5.881073 7.057238 6.197413 3.532222 3.938040 2.184979 4.342120 3.511088 1.104916 2.200489 4.206284 2.787620 5.458277 2.752785 4.824214 4.767740 4.667682 5.892769 5.505273 8.302897 4.250884 5.331160 4.358068 3.913167 0.000000 3.400967 3.337770 4.153371 5.320581 4.770841 2.828209 2.913245 2.185566 3.344469 3.045888 1.106420 2.188053 2.665984 2.717935 4.458626 3.507301 3.369491 3.083854 3.183041 4.127177 3.915423 6.536768 3.845523 4.434798 3.799100 3.816215 1.771309 0.000000 5.420240 4.946043 6.380407 7.359033 6.041254 3.752848 3.478691 3.040421 5.138619 2.183403 2.196224 1.105826 4.180884 4.411548 4.691913 3.038410 5.706195 5.335645 4.346731 6.512198 5.521446 8.674439 4.125719 5.964844 2.708570 2.357462 2.409342 3.066370 0.000000 5.439528 5.293323 4.845405 6.158661 4.314933 3.875330 3.145551 3.475911 4.993488 2.200237 2.169496 1.105187 3.170392 4.664223 4.463160 4.173673 5.076614 4.356387 2.924837 5.250919 3.893720 7.342435 4.589383 5.949378 2.386456 3.054326 2.655242 2.363020 1.769191 0.000000 4.529038 6.352450 5.005893 3.793255 5.904975 2.816107 2.221511 4.359429 3.028417 3.524292 4.951018 4.805048 2.742064 5.112442 1.104797 5.216845 3.140243 3.031562 3.726505 4.066472 4.819070 5.182027 2.835067 2.950398 3.787805 3.742783 6.037270 4.875669 5.612302 5.286339 0.000000 5.695272 7.114314 5.003090 4.314114 5.163959 3.520888 2.207257 4.798894 4.285170 2.817405 4.949486 4.263311 2.713528 5.918051 1.104148 5.526569 4.305331 3.685574 3.095069 4.555985 4.331090 5.607121 3.604098 4.499093 2.561211 3.141730 6.025024 4.961011 4.987187 4.545539 1.783063 0.000000 5.021639 6.396189 6.175971 5.414245 6.607890 2.774177 2.200899 4.084125 3.723509 2.764432 4.724847 4.238581 3.456092 5.206718 1.106104 4.443793 4.352295 4.257325 4.289971 5.485715 5.657638 6.820967 2.326925 3.706277 3.028357 2.491041 5.733648 5.035112 4.749766 4.914015 1.793798 1.791194 0.000000 4.400492 4.063762 7.429890 7.779917 7.706030 2.919247 3.534693 2.207032 4.283483 2.876060 2.809059 2.768090 4.781974 3.467225 4.446571 1.103176 5.420449 5.606837 5.553614 7.061138 6.879180 9.227416 2.720041 4.790065 3.821206 2.265778 3.086793 3.849972 2.451410 3.855784 5.178665 5.165442 4.092486 0.000000 3.957662 2.759473 7.779478 8.342273 8.302124 3.548582 4.560460 2.189935 4.461661 4.175073 2.805417 3.531645 5.495370 2.701381 5.714611 1.103939 5.595641 5.999298 6.328821 7.400608 7.452853 9.733481 3.616737 5.061156 5.200054 3.881489 2.545793 3.768785 3.272138 4.487994 6.258720 6.529519 5.529611 1.792110 0.000000 3.453622 3.285079 7.847223 7.878979 8.594803 2.823250 4.079721 2.208972 3.672056 4.072055 3.526531 4.098960 5.281345 2.741360 4.842073 1.105423 5.071867 5.683969 6.352592 7.182546 7.599223 9.325116 2.407206 3.924795 5.123318 3.539729 3.780412 4.362984 4.062046 5.178514 5.240883 5.799466 4.456197 1.787121 1.786173 0.000000 2.714348 4.723601 4.035612 3.319531 6.077876 3.581100 4.045451 4.334106 2.214815 5.462882 4.845393 5.750097 3.477957 3.848926 4.552512 5.728214 1.097134 2.139181 4.575271 2.701731 4.863489 4.374100 4.312208 2.545686 6.119394 6.024156 5.617557 4.192111 6.727563 6.066905 3.939759 5.246799 5.295437 6.358361 6.351139 5.809222 0.000000 6.037501 6.773685 3.424774 4.368063 2.624226 4.244793 2.816161 4.743729 5.049344 2.668576 3.921608 3.063215 2.163172 5.838555 3.475893 5.754188 4.627380 3.457000 1.092723 3.919999 2.162621 5.429061 4.942916 5.825782 2.151751 3.702127 4.793192 3.610841 3.943410 2.546414 4.136448 3.048668 4.293350 5.439128 6.404983 6.506613 5.574966 0.000000 4.758923 6.226698 2.042153 2.114330 4.336252 5.024008 4.764553 5.651526 4.185612 5.967907 5.477005 6.099472 3.457604 5.465073 5.339657 7.191998 2.695666 2.195961 3.824346 1.108376 3.330214 2.648753 5.957370 4.770770 6.285967 6.847822 6.223583 4.500156 7.190193 5.961103 4.894008 5.583849 6.356767 7.634902 7.741478 7.575903 2.484021 4.911699 0.000000 7.467854 9.007282 2.627196 2.136547 3.843808 7.003943 6.138607 7.902770 6.513010 7.164939 7.533989 7.602158 4.752650 8.117394 6.192084 9.361382 5.109358 4.144446 4.408389 2.750323 3.436052 1.103780 7.795219 6.933338 7.012270 8.101657 8.389702 6.630503 8.685304 7.208832 5.774405 5.898397 7.279860 9.523044 10.043261 9.795794 5.108429 5.212827 3.027324 0.000000 6.829886 8.558558 3.322491 2.137897 5.210593 6.891448 6.398128 7.813971 6.023252 7.669330 7.716712 8.096810 5.123826 7.719339 6.456011 9.304143 4.565896 4.050624 5.239298 2.709062 4.503643 1.108827 7.652919 6.290505 7.754739 8.517903 8.550496 6.792563 9.201748 7.892783 5.799058 6.442522 7.491629 9.648576 9.973630 9.588910 4.195207 6.215693 2.440729 1.807726 0.000000 7.503152 9.378248 3.902106 2.063200 5.263042 7.032826 6.274803 8.192178 6.395762 7.506107 8.148984 8.229394 5.160281 8.379812 5.937720 9.574664 5.103587 4.435709 5.167756 3.342622 4.632434 1.099916 7.632462 6.526558 7.401432 8.282034 9.107150 7.361732 9.303904 8.044718 5.267152 5.699668 6.933150 9.746727 10.380016 9.820612 4.993154 5.968459 3.634859 1.809528 1.808529 0.000000 C17H20O5 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 0 284.1788999999998 AuxInfo=1/0/N:15,16,22,12,10,11,17,19,18,13,9,21,6,20,14,7,8,5,2,4,1,3/CRV:7.3,8.3,9.3,10.3,12.3,15.3,18.1,19.1/rA:42OO1OOO1CCCCCCCC3C3CCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s7;s8;s10s11;s7;s1s2s8;s7;s8;s9;s13s17;s13;s3s4s18;s3s5s19;s4;s6;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4878591 0.2176099 0.1919787 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= 14878 NPrTT= 75988 LenC2= 13512 LenP2D= 43912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.17D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 252 253 253 253 253 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1034.16269792224 -1034.27597503038 -0.113277108141 -1034.28159756183 -0.005622531449 -1033.80376239935 0.477835162477 -1034.57158584519 -0.767823445836 -1034.58049631010 -0.008910464911 -1034.59892764479 -0.018431334692 -1034.59980305527 -0.000875410474 -1034.59988271781 -0.000079662545 -1034.59989714097 -0.000014423158 -1034.60015903182 -0.000261890855 -1034.60015902153 0.000000010294 -1034.60015959770 -0.000000576169 -1034.60016013073 -0.000000533030 -1034.60016023926 -0.000000108528 -1034.60016024394 -0.000000004681 -1034.60016024477 -0.000000000831 -1034.60016024493 -0.000000000162 -1034.60016024491 0.000000000017 -1034.60016024496 -0.000000000051 -1034.60016024 20 1.029691828646e+03 -6.327613732310e+03 2.306714225620e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 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= 33930 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541420. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 3.80D+02 9.25D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 1.26D+02 2.95D+00. 126 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 5.25D-01 5.83D-02. 126 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 3.67D-04 1.28D-03. 82 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 6.09D-08 1.56D-05. 8 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 5.52D-12 2.54D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 2.73D-15 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 597 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.495 16.949 195.185 -3.930 -8.167 155.490 383.697 102.202 432.719 -24.862 -47.000 292.555 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5182.100S 2017-06-28T01:12:37.000+02:00 -18.81371 -18.80478 -18.79067 -18.76706 -18.76171 -10.03378 -10.03058 -10.02775 -9.98986 -9.95748 -9.95295 -9.95193 -9.94782 -9.94682 -9.94394 -9.94016 -9.93216 -9.91700 -9.91261 -9.91104 -9.90964 -9.90538 -1.01212 -1.01150 -0.96558 -0.94694 -0.92381 -0.82103 -0.77925 -0.74889 -0.72906 -0.70937 -0.69161 -0.65395 -0.63896 -0.63226 -0.60910 -0.60378 -0.58232 -0.56112 -0.54832 -0.50437 -0.50066 -0.49049 -0.47718 -0.46767 -0.45742 -0.45135 -0.44065 -0.43294 -0.41939 -0.40942 -0.40531 -0.39651 -0.39286 -0.38861 -0.38576 -0.38078 -0.37726 -0.37449 -0.36467 -0.36043 -0.35684 -0.35506 -0.34463 -0.33804 -0.32851 -0.32424 -0.31803 -0.31276 -0.30631 -0.29762 -0.28991 -0.28365 -0.27740 -0.26624 -0.26022 -0.24691 -0.23461 -0.22984 -0.22546 -0.12053 -0.05545 -0.04689 0.01123 0.03685 0.04505 0.05187 0.06082 0.06583 0.07506 0.08075 0.08856 0.09141 0.09638 0.10322 0.10384 0.10601 0.11282 0.11367 0.11901 0.12481 0.13397 0.13707 0.14335 0.15035 0.15201 0.15816 0.15851 0.16697 0.16910 0.17045 0.17375 0.17895 0.18405 0.19031 0.19390 0.20084 0.20774 0.21284 0.21817 0.22325 0.23181 0.23776 0.24223 0.24374 0.25091 0.25617 0.26166 0.26386 0.26719 0.28292 0.28645 0.29645 0.29741 0.30114 0.30553 0.32242 0.32859 0.33174 0.33879 0.34521 0.35999 0.36104 0.36748 0.37580 0.37957 0.38026 0.38974 0.39349 0.40559 0.40723 0.41533 0.42706 0.43284 0.44324 0.45490 0.46026 0.47034 0.47525 0.48099 0.48924 0.50377 0.50778 0.51538 0.52112 0.53067 0.53838 0.55916 0.56576 0.58075 0.60428 0.61235 0.62751 0.64798 0.65427 0.66117 0.68538 0.70020 0.71883 0.73445 0.76088 0.77255 0.77426 0.78945 0.80544 0.80976 0.81431 0.83579 0.84575 0.85772 0.86488 0.87256 0.87923 0.88929 0.91328 0.92305 0.94295 0.95190 0.95943 0.97379 1.00242 1.00689 1.01762 1.02075 1.03237 1.05028 1.05740 1.06041 1.06150 1.08107 1.09805 1.10416 1.11305 1.12561 1.12985 1.15539 1.16151 1.17214 1.18263 1.19255 1.21041 1.22364 1.24152 1.25489 1.28325 1.29223 1.33083 1.35922 1.36510 1.42344 1.53904 1.58802 1.63439 1.69286 1.70757 1.76711 1.80442 22.31922 22.42501 22.47890 22.50826 22.54202 22.55302 22.57176 22.59489 22.60273 22.62403 22.63584 22.64132 22.68462 22.70017 22.72216 22.73620 22.74316 41.49190 41.49602 41.52190 41.55910 41.56745 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 O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.205659 -0.202025 -0.217400 -0.247015 -0.217824 -0.267402 0.175637 0.186060 -0.177284 -0.533882 -0.517904 -0.411085 0.463971 0.152394 -0.746073 -0.777146 -0.368807 0.348188 -0.552222 -0.286693 0.190863 -0.504510 0.245637 0.252681 0.216897 0.219149 0.246159 0.235395 0.218047 0.232146 0.239330 0.235197 0.215507 0.229698 0.250519 0.225241 0.253926 0.265047 0.238477 0.253223 0.207752 0.235787 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O C C C C C C C C C C C C C C C C C -0.205659 -0.202025 -0.217400 -0.247015 -0.217824 -0.021765 0.175637 0.186060 0.075397 -0.097836 -0.036350 0.039108 0.463971 0.152394 -0.056038 -0.071688 -0.114881 0.348188 -0.287175 -0.048216 0.190863 0.192252 0.00000 -2.83601398e-01 -3.64618569e-02 2.17684996e+00 2.27494711e+02 1.69492540e+01 1.95184872e+02 -3.93006863e+00 -8.16740800e+00 1.55490058e+02 -4.8691 0.0004 0.0007 0.0010 2.7871 10.7109 30.0385 49.7838 71.2323 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6765 49.7737 71.2219 88.3422 107.3607 115.2306 155.6284 170.2394 177.3453 195.4101 201.5418 216.9149 230.6393 241.3774 248.9454 256.3292 271.9984 294.9283 308.8815 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