Gaussian 09 GINC-KIMIK2019 CBGUSER 000201727 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 290.2081999999998 0 1 AuxInfo=1/0/N:11,23,22,19,21,20,18,16,6,7,9,10,14,15,17,13,8,12,5,4,2,3,1/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,22.1/rA:46OOO1NCCCC3CCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s4;s4;s5;s2s3s5;s8;s1s9;s1s10;s8;s13;s13;s16;s17s19;s17;s18;s21s22;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s16;s18;s19;s20;s21;s2;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10331.inp" -scrdir="/scratch/" chk=000201727.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201727 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 14 15 12 44 12 7 9 10 6 8 11 12 7 24 25 26 27 13 16 14 28 29 15 30 31 32 33 34 17 18 35 36 37 38 19 39 20 21 22 40 20 41 42 23 43 23 45 46 1.4425 1.4425 1.3811 0.9946 1.2058 1.5001 1.5002 1.5006 1.546 1.5292 1.5404 1.5406 1.5363 1.1158 1.108 1.1104 1.1142 1.4456 1.3778 1.5368 1.1112 1.111 1.5372 1.1113 1.1109 1.0964 1.0974 1.1 1.4223 1.4323 1.1044 1.1035 1.1036 1.1045 1.4236 1.0903 1.431 1.4322 1.3721 1.0969 1.3687 1.0892 1.0891 1.3711 1.0893 1.4236 1.0893 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 12 7 7 9 6 6 6 8 8 11 5 5 5 7 7 24 4 4 4 6 6 26 5 5 13 4 4 4 14 14 28 4 4 4 15 15 30 5 5 5 32 32 33 2 2 3 8 8 17 1 1 1 9 9 35 1 1 1 10 10 37 8 8 19 13 13 20 13 13 22 16 16 20 17 17 19 17 17 23 18 18 23 21 21 22 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 44 9 10 10 8 11 12 11 12 12 7 24 25 24 25 25 6 26 27 26 27 27 13 16 16 14 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 3 5 5 17 18 18 9 35 36 35 36 36 10 37 38 37 38 38 19 39 39 20 21 21 22 40 40 20 41 41 19 42 42 23 43 43 23 45 45 22 46 46 112.214 112.4216 111.2125 110.7397 109.741 111.6288 109.0267 111.4747 113.8555 106.9977 103.5895 112.5656 110.2932 109.6497 109.1218 110.7579 104.1212 108.3163 113.2658 108.954 110.7206 109.0795 106.421 121.2239 119.7408 119.035 108.5869 112.9724 108.3243 109.7433 109.8402 107.3358 108.5515 108.3085 113.04 109.6433 109.7792 107.4709 111.4683 111.3992 111.7752 106.8456 108.0454 107.0552 118.8928 111.7302 129.3457 118.8254 123.7538 117.4208 110.4982 108.9599 102.4301 111.738 112.3229 110.4727 110.6376 102.4256 108.9415 112.2673 111.681 110.4767 121.754 121.5937 116.6498 120.1476 120.0755 119.7767 121.5811 119.2449 119.1604 120.2524 118.5872 121.1579 119.9604 118.8654 121.1742 120.6786 118.4951 120.8262 120.5108 120.6736 118.8152 119.7162 121.2119 119.0715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 14 44 44 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 8 8 8 11 11 11 12 12 12 6 6 11 11 12 12 6 6 6 8 8 8 12 12 12 6 6 8 8 11 11 5 5 5 24 24 24 25 25 25 5 5 16 16 5 5 13 13 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 8 8 18 18 8 8 17 17 8 8 39 39 13 13 21 21 13 13 20 20 13 13 40 40 16 16 41 41 17 17 43 43 18 18 45 45 1 1 1 1 1 1 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 14 14 14 15 15 15 12 12 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 13 13 13 13 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 23 9 35 36 10 37 38 3 5 6 26 27 6 26 27 14 28 29 14 28 29 15 30 31 15 30 31 7 24 25 7 24 25 7 24 25 13 16 13 16 13 16 32 33 34 32 33 34 32 33 34 2 3 2 3 2 3 4 26 27 4 26 27 4 26 27 17 18 17 18 19 39 19 39 1 35 36 1 35 36 1 35 36 1 37 38 1 37 38 1 37 38 20 21 20 21 22 40 22 40 20 41 20 41 19 42 19 42 23 43 23 43 23 45 23 45 17 42 17 42 22 46 22 46 21 46 21 46 58.6025 -64.5257 178.4462 -58.5286 -178.3703 64.6072 -1.0654 -179.2208 81.1773 -42.0537 -160.284 -156.5201 80.249 -37.9814 -177.8939 60.1244 -58.647 59.2274 -62.7543 178.4743 177.7866 58.8045 -60.1664 -59.0557 -178.0379 62.9912 -51.7323 70.3998 -175.5061 74.919 -162.949 -48.8548 -171.3309 -49.1989 64.8953 -62.0599 118.1721 173.9671 -5.8009 60.1495 -119.6185 -62.6521 56.5947 176.3144 62.7148 -178.0384 -58.3187 178.5473 -62.2059 57.5138 2.7389 -175.1726 -119.567 62.5215 119.8371 -58.0744 -179.9379 -55.1824 61.6031 57.2704 -177.9741 -61.1886 -56.7811 67.9744 -175.2401 -177.9313 2.157 1.8383 -178.0734 178.8301 -0.5714 -0.9429 179.6555 -58.149 63.35 -171.8471 65.7806 -172.7203 -47.9174 -176.4408 -54.9417 69.8612 57.9013 171.6463 -63.6325 176.0403 -70.2147 54.5065 -66.1124 47.6326 172.3538 -1.4728 178.6713 178.4444 -1.4114 -178.7861 2.5724 1.3011 -177.3404 -0.3733 -179.8081 179.0563 -0.3785 0.1796 -179.8931 -179.9641 -0.0368 0.5421 -179.3453 -179.3143 0.7983 -0.2928 179.932 178.3498 -1.4254 0.76 -179.1656 -179.82 0.2544 0.5043 -179.7137 -179.611 0.1711 -0.636 179.5773 179.1433 -0.6434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 276 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 86457 LenC2= 14997 LenP2D= 47300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.57D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00262 0.00278 0.00336 0.00546 0.00583 0.00743 0.01029 0.01173 0.01325 0.01668 0.01699 0.01839 0.01891 0.01939 0.01953 0.01971 0.01998 0.02048 0.02105 0.02109 0.02130 0.02177 0.02254 0.02281 0.03082 0.03545 0.03830 0.04245 0.04283 0.04431 0.04702 0.04923 0.05020 0.05218 0.05364 0.05398 0.05452 0.05666 0.05764 0.06001 0.06207 0.06263 0.07323 0.08489 0.08675 0.08726 0.08859 0.09008 0.09249 0.10808 0.11613 0.11713 0.12430 0.12715 0.13263 0.14840 0.15009 0.15249 0.15764 0.15904 0.16000 0.16000 0.16000 0.16004 0.16022 0.16049 0.16084 0.16145 0.16214 0.17865 0.18262 0.21469 0.21768 0.21937 0.22071 0.22448 0.22612 0.23514 0.23886 0.24639 0.24901 0.25431 0.26755 0.27549 0.27954 0.28778 0.28787 0.29111 0.30234 0.30545 0.31374 0.32112 0.32209 0.32365 0.32451 0.32472 0.32498 0.32587 0.32597 0.32768 0.33185 0.33200 0.33290 0.33296 0.33671 0.33842 0.33963 0.34166 0.34537 0.34866 0.34893 0.34902 0.34915 0.34971 0.36167 0.37242 0.37724 0.38168 0.38665 0.39815 0.40427 0.41265 0.41906 0.45385 0.47329 0.48538 0.48632 0.48871 0.50077 0.53015 0.93604 RFO step: Lambda=-9.57424478D-08. 1 2 0.00078830 0.00000035 0.00000024 0.00000007 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.78254 2.78360 2.66206 1.88345 2.35931 2.80609 2.80801 2.81029 2.96186 2.93157 2.95811 2.91720 2.91886 2.08250 2.08763 2.11684 2.08915 2.74599 2.64608 2.90508 2.11789 2.08828 2.90453 2.09087 2.11651 2.08336 2.08785 2.08414 2.74703 2.71772 2.10031 2.08377 2.08371 2.10027 2.69942 2.06506 2.70785 2.71072 2.63898 2.06544 2.62974 2.06985 2.07196 2.63537 2.07250 2.69957 2.07028 2.06989 1.90956 1.88891 1.97650 1.95930 1.91630 1.94321 1.90159 1.96100 1.96683 1.90313 1.78308 1.99118 1.93485 1.87838 1.87050 1.92959 1.85504 1.94491 1.93858 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-0.00007 -0.00015 -0.00013 -0.00012 -0.00013 -0.00011 -0.00010 -0.00003 -0.00010 0.00008 0.00002 0.00014 0.00015 0.00002 0.00003 -0.00006 -0.00007 -0.00015 -0.00016 0.00005 -0.00002 0.00012 0.00005 -0.00003 -0.00002 -0.00009 -0.00008 -0.00005 0.00003 -0.00006 0.00002 -0.00001 0.00006 0.00001 0.00008 0.00000 0.00006 -0.00001 0.00005 0.00004 -0.00002 -0.00004 -0.00010 2.78257 2.78362 2.66235 1.88343 2.35916 2.80615 2.80800 2.81038 2.96192 2.93153 2.95836 2.91720 2.91878 2.08243 2.08769 2.11682 2.08916 2.74619 2.64608 2.90504 2.11790 2.08828 2.90449 2.09084 2.11651 2.08334 2.08781 2.08411 2.74699 2.71777 2.10030 2.08377 2.08372 2.10026 2.69940 2.06504 2.70786 2.71072 2.63898 2.06540 2.62971 2.06984 2.07196 2.63535 2.07249 2.69955 2.07028 2.06989 1.90963 1.88882 1.97639 1.95944 1.91636 1.94328 1.90147 1.96102 1.96696 1.90311 1.78299 1.99106 1.93477 1.87849 1.87044 1.92971 1.85507 1.94479 1.93852 1.87756 1.93706 1.90024 1.86239 2.11523 2.09835 2.06887 1.92213 1.93968 1.91380 1.90432 1.89989 1.88319 1.91942 1.89976 1.94860 1.90946 1.90067 1.88536 1.94008 1.91024 1.93926 1.87624 1.90455 1.89177 2.11100 1.97723 2.19227 2.07739 2.15911 2.04665 1.94305 1.91419 1.84066 1.90937 1.94016 1.91543 1.94054 1.84162 1.91394 1.94139 1.90986 1.91551 2.13363 2.09479 2.05475 2.09320 2.09164 2.09834 2.12313 2.09877 2.06127 2.09640 2.08265 2.10414 2.09684 2.07658 2.10975 2.11411 2.06700 2.10206 2.10591 2.08921 2.08806 2.08490 2.10405 2.09423 1.00688 -1.10875 3.11301 -1.01168 -3.11850 1.10277 0.00113 -3.06591 1.30927 -0.86012 -2.89231 -2.79153 1.32226 -0.70992 -3.07540 1.09538 -0.98515 1.00235 -1.11006 3.09260 3.06127 0.96964 -1.11005 -1.00692 -3.09854 1.10495 -0.91710 1.19613 -3.06514 1.26282 -2.90714 -0.88522 -3.05765 -0.94443 1.07749 -1.16946 1.93017 2.97097 -0.21258 1.00405 -2.17951 -1.01771 1.05219 3.14081 1.14827 -3.06502 -0.97639 -3.09528 -1.02539 1.06324 -0.22201 2.99823 -2.38506 0.83518 1.81302 -1.24993 -3.08973 -0.91951 1.12539 1.04488 -3.06809 -1.02318 -0.96977 1.20044 -3.03784 3.09072 -0.06014 -0.00960 3.12272 -3.09280 0.05491 0.00794 -3.12754 -1.01318 1.10527 -3.05979 1.12026 -3.04448 -0.92635 -3.11185 -0.99340 1.12473 1.02228 3.06927 -1.09455 3.10800 -1.12819 0.99117 -1.11812 0.92887 3.04823 0.00384 3.13998 -3.12908 0.00706 -3.13779 -0.00309 -0.00531 3.12938 -0.00013 -3.13905 3.13548 -0.00343 0.00398 3.13902 -3.13213 0.00291 -0.00266 -3.13993 3.13346 -0.00381 -0.00096 3.13884 -3.13579 0.00400 -0.00594 -3.14085 3.13295 -0.00197 -0.00374 -3.14012 3.13344 -0.00294 0.00561 -3.14117 -3.13418 0.00222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000015 0.003155 0.000788 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.263143e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 14 15 12 44 12 7 9 10 6 8 11 12 7 24 25 26 27 13 16 14 28 29 15 30 31 32 33 34 17 18 35 36 37 38 19 39 20 21 22 40 20 41 42 23 43 23 45 46 1.4725 1.473 1.4087 0.9967 1.2485 1.4849 1.4859 1.4871 1.5674 1.5513 1.5654 1.5437 1.5446 1.102 1.1047 1.1202 1.1055 1.4531 1.4002 1.5373 1.1207 1.1051 1.537 1.1064 1.12 1.1025 1.1048 1.1029 1.4537 1.4382 1.1114 1.1027 1.1027 1.1114 1.4285 1.0928 1.4329 1.4345 1.3965 1.093 1.3916 1.0953 1.0964 1.3946 1.0967 1.4286 1.0955 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 14 12 7 7 9 6 6 6 8 8 11 5 5 5 7 7 24 4 4 4 6 6 26 5 5 13 4 4 4 14 14 28 4 4 4 15 15 30 5 5 5 32 32 33 2 2 3 8 8 17 1 1 1 9 9 35 1 1 1 10 10 37 8 8 19 13 13 20 13 13 22 16 16 20 17 17 19 17 17 23 18 18 23 21 21 22 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 44 9 10 10 8 11 12 11 12 12 7 24 25 24 25 25 6 26 27 26 27 27 13 16 16 14 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 3 5 5 17 18 18 9 35 36 35 36 36 10 37 38 37 38 38 19 39 39 20 21 21 22 40 40 20 41 41 19 42 42 23 43 43 23 45 45 22 46 46 109.4099 108.2266 113.245 112.2598 109.7961 111.3379 108.9528 112.3569 112.6909 109.0413 102.163 114.086 110.8587 107.6235 107.1716 110.5576 106.2858 111.4354 111.0722 107.5702 110.9878 108.8693 106.7063 121.19 120.2228 118.5443 110.1314 111.1313 109.6561 109.1104 108.8544 107.8989 109.9756 108.8498 111.6433 109.4049 108.9026 108.0206 111.1571 109.4499 111.1167 107.4997 109.1234 108.3855 120.9497 113.2903 125.6038 119.0243 123.7074 117.2663 111.3314 109.6746 105.4614 109.3992 111.1621 109.7445 111.1859 105.5165 109.6607 111.2314 109.4287 109.7503 122.2436 120.023 117.7325 119.9305 119.8396 120.2292 121.6471 120.2494 118.1023 120.1143 119.3281 120.5574 120.1403 118.979 120.8796 121.1305 118.4304 120.4386 120.6587 119.6996 119.6416 119.4561 120.5501 119.9931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 14 14 14 44 44 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 8 8 8 11 11 11 12 12 12 6 6 11 11 12 12 6 6 6 8 8 8 12 12 12 6 6 8 8 11 11 5 5 5 24 24 24 25 25 25 5 5 16 16 5 5 13 13 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 8 8 18 18 8 8 17 17 8 8 39 39 13 13 21 21 13 13 20 20 13 13 40 40 16 16 41 41 17 17 43 43 18 18 45 1 1 1 1 1 1 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 14 14 14 15 15 15 12 12 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 13 13 13 13 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 9 35 36 10 37 38 3 5 6 26 27 6 26 27 14 28 29 14 28 29 15 30 31 15 30 31 7 24 25 7 24 25 7 24 25 13 16 13 16 13 16 32 33 34 32 33 34 32 33 34 2 3 2 3 2 3 4 26 27 4 26 27 4 26 27 17 18 17 18 19 39 19 39 1 35 36 1 35 36 1 35 36 1 37 38 1 37 38 1 37 38 20 21 20 21 22 40 22 40 20 41 20 41 19 42 19 42 23 43 23 43 23 45 23 45 17 42 17 42 22 46 22 46 21 46 21 57.6875 -63.5317 178.3598 -57.9649 -178.6743 63.1869 0.0605 -175.6433 75.0468 -49.2609 -165.6938 -159.9176 75.7748 -40.6581 -176.2174 62.7512 -56.4537 57.4285 -63.6029 177.1922 175.3962 55.5524 -63.6012 -57.6939 -177.5377 63.3087 -52.6149 68.4767 -175.6796 72.2777 -166.6308 -50.7871 -175.2574 -54.1659 61.6778 -67.0028 110.5803 170.2262 -12.1907 57.5268 -124.8901 -58.3625 60.2325 179.8995 65.7339 -175.6711 -56.0041 -177.4031 -58.8081 60.8589 -12.7663 171.7658 -136.6953 47.8368 103.8426 -71.6253 -177.0331 -52.6779 64.483 59.8496 -175.7952 -58.6343 -55.5775 68.7777 -174.0613 177.0742 -3.4498 -0.5485 178.9276 -177.1958 3.1492 0.4506 -179.2044 -58.0498 63.3301 -175.3122 64.1837 -174.4365 -53.0787 -178.2983 -56.9185 64.4392 58.5783 175.8609 -62.7095 178.0843 -64.6332 56.7965 -64.0561 53.2265 174.6562 0.2218 179.9128 -179.2878 0.4032 -179.79 -0.1856 -0.3054 179.2989 -0.0041 -179.8499 179.6584 -0.1874 0.2252 179.8538 -179.4646 0.164 -0.1509 -179.9035 179.5392 -0.2134 -0.052 179.8406 -179.6645 0.2281 -0.3397 -179.9611 179.5042 -0.1172 -0.2144 -179.9189 179.5332 -0.1713 0.3191 -179.9747 -179.5735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.2081999999998 AuxInfo=1/0/N:11,23,22,19,21,20,18,16,6,7,9,10,14,15,17,13,8,12,5,4,2,3,1/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,22.1/rA:46OOO1NCCCC3CCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s4;s4;s5;s2s3s5;s8;s1s9;s1s10;s8;s13;s13;s16;s17s19;s17;s18;s21s22;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s16;s18;s19;s20;s21;s2;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.417625 0.000000 8.930894 2.229529 0.000000 2.858496 4.865716 6.179628 0.000000 6.659559 2.420001 2.486543 3.859784 0.000000 5.226057 2.623349 3.722384 2.461520 1.546045 0.000000 4.264444 4.146160 5.014999 1.500085 2.563886 1.536329 0.000000 7.194314 3.446851 3.053462 4.362469 1.529156 2.543891 2.970053 0.000000 2.448533 5.346208 6.708472 1.500229 4.505115 3.136364 2.475786 5.343475 0.000000 2.450890 6.207328 7.391015 1.500620 4.994715 3.764712 2.469093 5.132996 2.454255 0.000000 7.027059 3.409672 2.957619 4.463497 1.540360 2.513110 3.164814 2.572209 4.706509 5.588384 0.000000 7.747556 1.381117 1.205815 5.007459 1.540584 2.550994 3.921376 2.467603 5.562617 6.254158 2.421006 0.000000 7.491432 3.672700 3.606234 4.720240 2.592267 3.168927 3.593927 1.445590 5.935047 5.333360 3.923670 3.054921 0.000000 1.442538 6.399665 8.009208 2.466217 5.900078 4.430573 3.816300 6.700292 1.536808 2.871619 6.207335 6.834161 7.103708 0.000000 1.442502 7.119547 8.576790 2.466303 6.273792 4.885710 3.812171 6.538661 2.869411 1.537198 6.884336 7.395922 6.623099 2.394815 0.000000 7.777976 4.683993 3.834796 5.079859 2.515364 3.586448 3.609500 1.377816 5.984673 5.633023 2.846608 3.526418 2.433409 7.410732 7.137125 0.000000 8.358989 5.039038 4.683254 5.720880 3.881888 4.494873 4.628540 2.468834 7.033177 6.037682 5.033400 4.351184 1.422264 8.160878 7.343182 2.800618 0.000000 7.308846 3.132642 3.776184 4.650463 3.036701 3.161172 3.869135 2.538109 5.863494 5.381482 4.559771 3.082362 1.432283 6.833319 6.436626 3.769031 2.439368 0.000000 8.606587 5.826339 4.880210 6.015239 3.842966 4.801646 4.639288 2.447319 7.070367 6.294396 4.262540 4.708280 2.829182 8.422022 7.798560 1.423561 2.424331 4.259331 0.000000 8.877193 5.971978 5.228884 6.297900 4.366727 5.167188 5.069018 2.838265 7.534630 6.483531 5.158819 5.035636 2.472840 8.762246 7.900151 2.421395 1.431001 3.759789 1.368703 0.000000 8.996290 5.769538 5.630454 6.516622 5.064518 5.487059 5.645752 3.785043 7.916108 6.713668 6.344243 5.325060 2.472945 8.878760 7.854489 4.232732 1.432156 2.799928 3.726177 2.476772 0.000000 8.009417 4.188571 4.870593 5.572901 4.408222 4.425823 5.004880 3.787663 6.867451 6.105763 5.928311 4.317669 2.447936 7.654150 6.998219 4.880627 2.807525 1.372075 5.071944 4.238336 2.416967 0.000000 8.846579 5.430969 5.709679 6.460754 5.275489 5.465518 5.807141 4.289658 7.851147 6.751158 6.715223 5.315190 2.844959 8.662130 7.706558 5.075784 2.436123 2.427490 4.859702 3.733816 1.371085 1.423625 0.000000 5.339933 2.373099 3.908443 2.673639 2.198151 1.115801 2.174491 2.889836 3.562147 3.895120 3.472749 2.724870 2.987723 4.581747 4.840473 4.138027 4.323630 2.499528 5.186754 5.265941 5.065054 3.611435 4.791295 0.000000 5.112777 2.634862 3.970206 2.692013 2.184008 1.107971 2.189635 3.496912 2.818055 4.160235 2.658950 2.835155 4.204253 4.067878 5.069003 4.462613 5.564570 4.064753 5.765514 6.221406 6.540763 5.290412 6.434076 1.753810 0.000000 4.546446 4.715332 5.240196 2.190712 2.790462 2.191014 1.110425 3.232765 2.652530 2.937109 2.825866 4.264342 4.180052 4.122589 4.306130 3.494206 5.122505 4.713402 4.580730 5.282529 6.290029 5.918302 6.628452 3.105533 2.595423 0.000000 4.772181 4.531837 5.191205 2.139512 2.817151 2.172762 1.114216 2.611920 3.409477 2.544989 3.641314 4.180162 2.969873 4.590074 4.006016 3.156231 3.771793 3.425228 3.917568 4.182467 4.748662 4.442546 5.031312 2.507040 3.100894 1.781585 0.000000 2.757453 5.996857 7.075473 2.187842 4.802168 3.661238 2.776860 5.585944 1.111182 2.770542 4.693189 6.001233 6.362461 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AuxInfo=1/0/N:11,23,22,19,21,20,18,16,6,7,9,10,14,15,17,13,8,12,5,4,2,3,1/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,22.1/rA:46OOO1NCCCC3CCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s4;s4;s5;s2s3s5;s8;s1s9;s1s10;s8;s13;s13;s16;s17s19;s17;s18;s21s22;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s16;s18;s19;s20;s21;s2;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.556981 0.000000 9.072197 2.313476 0.000000 2.912261 5.025544 6.271104 0.000000 6.758853 2.467213 2.487141 3.917168 0.000000 5.310233 2.718477 3.776546 2.503427 1.567350 0.000000 4.319076 4.261926 5.067365 1.484918 2.611194 1.544592 0.000000 7.330750 3.658106 2.982013 4.440015 1.551322 2.575393 3.038375 0.000000 2.485608 5.303764 6.775817 1.485933 4.531029 3.140993 2.480852 5.402968 0.000000 2.483668 6.421889 7.476336 1.487142 5.059938 3.808506 2.467711 5.236439 2.432362 0.000000 7.078156 3.297062 3.025662 4.486009 1.565365 2.549643 3.198813 2.594323 4.725192 5.588454 0.000000 7.854553 1.408699 1.248493 5.087675 1.543714 2.584629 3.974282 2.520368 5.566517 6.353073 2.419027 0.000000 7.750563 4.012145 3.449747 4.904663 2.617823 3.243360 3.735597 1.453116 6.070765 5.583030 3.952739 3.099810 0.000000 1.472454 6.412543 8.105915 2.478650 5.944713 4.458472 3.826297 6.775986 1.537302 2.865394 6.237219 6.868710 7.269251 0.000000 1.473017 7.349626 8.689783 2.477037 6.349673 4.942760 3.816012 6.642669 2.865349 1.537010 6.905551 7.509431 6.867888 2.404056 0.000000 7.786180 4.882109 3.867979 5.038705 2.560104 3.581333 3.584741 1.400245 5.965842 5.584235 2.883288 3.637247 2.452908 7.394034 7.091790 0.000000 8.556697 5.443867 4.607320 5.839933 3.939348 4.552738 4.719754 2.504880 7.129999 6.216633 5.091182 4.469958 1.453665 8.277998 7.511264 2.827819 0.000000 7.771441 3.500317 3.504316 5.023323 3.058354 3.321940 4.136935 2.549375 6.138079 5.848045 4.588966 3.046390 1.438153 7.166091 6.916878 3.796736 2.469198 0.000000 8.582453 6.099564 4.918660 5.946803 3.892862 4.789986 4.596390 2.476999 7.031289 6.216066 4.304413 4.846990 2.857550 8.378013 7.713226 1.428472 2.447934 4.293531 0.000000 8.934048 6.330685 5.224973 6.295419 4.423828 5.179705 5.074475 2.873799 7.544615 6.502227 5.215158 5.179933 2.499015 8.773930 7.903736 2.443728 1.432935 3.787576 1.391601 0.000000 9.263903 6.219005 5.520954 6.685776 5.116503 5.556034 5.762932 3.817798 8.046558 6.973138 6.400039 5.431244 2.499176 9.041502 8.107902 4.262255 1.434451 2.826485 3.756589 2.486091 0.000000 8.537417 4.615079 4.628605 5.975792 4.454571 4.590201 5.279290 3.822681 7.171807 6.635217 5.983023 4.325328 2.475073 8.031059 7.555407 4.926727 2.838723 1.396488 5.120621 4.271574 2.438235 0.000000 9.260847 5.891521 5.540885 6.752024 5.330893 5.581215 6.005242 4.331955 8.072427 7.166142 6.778466 5.384800 2.879523 8.938172 8.133187 5.124004 2.463925 2.454686 4.911476 3.766964 1.394579 1.428551 0.000000 5.432185 2.664932 3.974891 2.716219 2.213829 1.102014 2.145991 2.903142 3.548376 3.951812 3.508661 2.804308 3.052751 4.604276 4.913590 4.113972 4.361816 2.701130 5.151705 5.250851 5.121164 3.806858 4.909202 0.000000 5.193413 2.542117 4.035325 2.736886 2.173814 1.104729 2.191931 3.509026 2.821549 4.191307 2.671837 2.813483 4.254996 4.103177 5.128480 4.451632 5.612318 4.188073 5.750328 6.230138 6.599763 5.430802 6.534551 1.765690 0.000000 4.579855 4.750753 5.290060 2.157757 2.830403 2.209073 1.120184 3.281605 2.686115 2.878762 2.844973 4.298283 4.292589 4.147091 4.273028 3.443674 5.192023 4.933470 4.511212 5.269238 6.385062 6.153485 6.800062 3.091445 2.612828 0.000000 4.811396 4.743643 5.235830 2.101976 2.883192 2.170822 1.105529 2.713508 3.398247 2.545210 3.695899 4.266951 3.152207 4.575831 3.988551 3.154598 3.889255 3.725720 3.892106 4.204418 4.889407 4.742439 5.254564 2.453167 3.092120 1.785777 0.000000 2.773162 5.883331 7.112227 2.159812 4.808549 3.652390 2.789070 5.641080 1.120739 2.734870 4.669810 5.970726 6.501308 2.178872 3.303683 5.961157 7.493116 6.781447 7.020891 7.707969 8.531187 7.897033 8.715840 4.294647 3.345779 2.525348 3.693952 0.000000 3.427455 4.501926 6.147838 2.129288 4.132065 2.792093 2.710517 5.259881 1.105070 3.394929 4.285862 4.935401 5.972447 2.163903 3.854563 5.967501 7.183245 5.914851 7.166935 7.695518 8.116148 7.009719 8.049621 3.228244 2.123923 2.949280 3.754805 1.799587 0.000000 3.432094 6.549190 7.411304 2.121094 5.073053 3.968285 2.674188 4.940745 3.389524 1.106440 5.804540 6.361578 5.059881 3.856311 2.171782 5.269605 5.495905 5.362676 5.691699 5.793141 6.134393 6.005129 6.370076 3.945495 4.594535 3.237449 2.278282 3.747820 4.228228 0.000000 2.766102 6.966535 7.826088 2.166716 5.345099 4.277859 2.786610 5.483201 2.740008 1.120008 5.594622 6.756311 6.032100 3.301021 2.175360 5.568684 6.589131 6.513471 6.167568 6.641350 7.477013 7.392912 7.843375 4.658179 4.624246 2.750954 2.891568 2.564744 3.758427 1.801487 0.000000 6.561570 4.229918 4.066361 4.130016 2.216200 2.787122 2.862632 2.908333 4.344791 5.039910 1.102465 3.416374 4.323276 5.881182 6.405852 2.824051 5.302721 5.128973 4.165023 5.220899 6.667776 6.502022 7.179625 3.847225 2.974107 2.165525 3.360143 4.076240 4.124101 5.311972 4.856924 0.000000 7.020374 3.067010 3.301218 4.642980 2.196090 2.777448 3.600873 3.537922 4.562701 5.888542 1.104840 2.614387 4.783637 6.008731 7.055828 3.979452 6.032369 5.174689 5.404157 6.271237 7.274850 6.559589 7.505660 3.719847 2.437754 3.277171 4.330873 4.522588 3.916191 6.267593 5.929678 1.780066 0.000000 8.152368 3.766788 2.779140 5.537086 2.215998 3.523589 4.184008 2.831908 5.820442 6.572466 1.102877 2.656760 4.174577 7.337006 7.938852 2.848578 5.167450 4.931302 4.162350 5.146184 6.498150 6.284216 6.974704 4.378718 3.705746 3.791004 4.518046 5.714830 5.379485 6.704956 6.527802 1.796781 1.790437 0.000000 2.122589 6.168989 8.037188 2.752935 6.039466 4.487437 4.113716 6.877991 2.175687 3.282000 6.555077 6.788835 7.185966 1.111436 2.680862 7.671089 8.228178 6.868362 8.644597 8.891820 8.853767 7.608508 8.583869 4.377576 4.137778 4.677451 4.792199 3.098156 2.473792 4.078469 3.993279 6.362022 6.309018 7.654170 0.000000 2.061488 6.936725 8.686540 3.442449 6.608543 5.191367 4.659197 7.572035 2.191608 3.846385 6.704760 7.464357 8.173207 1.102685 3.331775 8.152491 9.235771 8.075977 9.206199 9.695215 10.052566 8.992672 9.950549 5.435983 4.652987 4.810472 5.505484 2.484177 2.545320 4.887841 4.084129 6.337680 6.329050 7.790491 1.810873 0.000000 2.062675 8.378069 9.605449 3.442434 7.226502 5.895678 4.647474 7.369738 3.849553 2.192197 7.747684 8.455905 7.557869 3.332156 1.102652 7.682848 8.038752 7.695995 8.155513 8.319735 8.584064 8.257503 8.689700 5.881759 6.153048 4.999186 4.661830 4.092169 4.888455 2.556267 2.482203 7.158663 7.968762 8.744989 3.667386 4.112269 0.000000 2.122888 7.158811 8.636522 2.745848 6.443989 4.976428 4.098301 6.737196 3.274683 2.175797 7.206308 7.448721 6.761918 2.677874 1.111416 7.366267 7.427495 6.594628 7.977532 8.003157 7.863612 7.084272 7.711446 4.705033 5.177383 4.787705 4.212223 3.989703 4.068841 2.482368 3.095757 6.858558 7.335196 8.243712 2.472388 3.666475 1.810894 0.000000 7.778789 5.127075 4.129788 5.162296 2.756940 3.790836 3.707867 2.164736 5.866396 5.733256 2.449144 3.897341 3.452063 7.357091 7.252065 1.092781 3.919935 4.703804 2.165066 3.414316 5.354292 5.918543 6.199637 4.554682 4.469878 3.243735 3.524159 5.677797 5.847584 5.597973 5.543581 2.154508 3.531107 2.314980 7.764352 8.003280 7.841496 7.656857 0.000000 7.428888 2.530230 3.107956 4.718586 2.713855 2.804172 3.932752 2.807674 5.641217 5.763683 4.243015 2.427369 2.201503 6.647145 6.744733 4.191900 3.471087 1.092984 4.970795 4.690298 3.918815 2.140735 3.431861 2.092978 3.463092 4.760134 3.815333 6.351528 5.255875 5.466227 6.473727 4.899038 4.615997 4.695780 6.292204 7.483195 7.631530 6.392515 4.928400 0.000000 9.113146 7.029963 5.749504 6.626261 4.744452 5.646756 5.299412 3.454189 7.641255 6.764851 4.872352 5.741702 3.952563 8.998438 8.275425 2.184717 3.446855 5.388792 1.095315 2.164745 4.647792 6.190877 5.887884 6.112508 6.551373 5.025810 4.627831 7.488790 7.840199 6.270692 6.550610 4.575625 5.972540 4.623696 9.366682 9.782966 8.626197 8.648753 2.473520 6.049737 0.000000 9.701817 7.388632 6.218075 7.182276 5.520168 6.235584 6.034199 3.970216 8.477147 7.232318 6.275408 6.243870 3.486670 9.653438 8.591775 3.445626 2.185829 4.653546 2.169081 1.096435 2.700913 4.891993 4.091899 6.261563 7.298974 6.214842 5.095863 8.620738 8.695796 6.434524 7.337540 6.230185 7.343776 6.156810 9.773366 10.599297 8.902811 8.689352 4.324514 5.630238 2.511192 0.000000 9.999235 7.293439 6.462823 7.518682 6.077604 6.543987 6.611307 4.684154 8.917159 7.648853 7.271211 6.448491 3.483415 9.891266 8.774641 4.880801 2.181376 3.923132 4.078642 2.691960 1.096718 3.439531 2.167333 6.153114 7.609584 7.166906 5.661794 9.349459 9.061923 6.735559 8.086476 7.461896 8.201005 7.303546 9.737759 10.919773 9.143932 8.561383 5.948088 5.015512 4.784422 2.440904 0.000000 8.468883 0.996678 2.365775 6.000328 3.319066 3.713716 5.257006 4.390035 6.228633 7.401347 4.021886 1.963693 4.629647 7.278182 8.288350 5.589487 6.002229 4.002505 6.755781 6.929729 6.673682 4.957848 6.248987 3.591517 3.493854 5.725954 5.707940 6.813357 5.370884 7.512975 7.961205 5.032567 3.722139 4.298750 6.975729 7.751018 9.326742 8.047081 5.841067 3.051292 7.682944 7.956861 7.737684 0.000000 8.784553 4.733703 5.079896 6.379933 5.083664 5.054637 5.864213 4.706831 7.486655 7.105287 6.628957 4.747323 3.462874 8.206269 7.857381 5.905651 3.934256 2.160185 6.192210 5.367078 3.427656 1.095544 2.188385 4.133701 5.750897 6.814421 5.448517 8.315672 7.250079 6.534283 7.961099 7.216913 7.066121 6.982189 7.648375 9.141420 8.600406 7.256620 6.851649 2.454160 7.269734 5.968938 4.342602 4.947823 0.000000 9.990741 6.785380 6.492573 7.621206 6.398334 6.579829 6.985402 5.427296 8.955956 7.959826 7.861720 6.376610 3.974795 9.717664 8.813203 6.192313 3.459166 3.442200 5.883761 4.651640 2.167370 2.192021 1.095341 5.831603 7.505171 7.820426 6.219301 9.647707 8.951629 7.114759 8.684837 8.269667 8.564812 8.053615 9.289878 10.747203 9.318182 8.305403 7.274303 4.324834 6.809198 4.789670 2.506948 7.070129 2.517938 0.000000 0.3502521 0.1569641 0.1396431 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= 268 268 269 269 269 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 86457 LenC2= 14899 LenP2D= 46854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.72D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 266 266 268 268 268 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1016.48745302850 -1016.54487223014 -0.057419201645 -1016.77017579760 -0.225303567452 -1015.74274889035 1.027426907248 -1016.76876226272 -1.026013372373 -1016.88259477544 -0.113832512720 -1016.88328027530 -0.000685499859 -1016.88359366907 -0.000313393772 -1016.88364116517 -0.000047496095 -1016.88355223428 0.000088930888 -1016.88355149596 0.000000738320 -1016.88355285962 -0.000001363660 -1016.88355291734 -0.000000057723 -1016.88355299587 -0.000000078525 -1016.88355299870 -0.000000002833 -1016.88355299891 -0.000000000205 -1016.88355299890 0.000000000011 -1016.88355299891 -0.000000000015 -1016.88355300 18 1.012714679690e+03 -6.296628445243e+03 2.303861160605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34202066e-01 -9.50617743e-02 1.51399247e-02 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 8 8 8 7 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 0.017679376 -0.002790416 0.007949354 0.019748481 -0.002935183 -0.023749774 -0.058516689 0.032293365 0.020334009 -0.000482204 -0.000500551 0.018633641 -0.000599463 0.008274055 -0.007439184 0.002686773 -0.004519113 -0.010357098 -0.000496700 -0.006333107 -0.012812113 0.002531950 0.001669120 -0.006796419 -0.004918614 0.001402086 -0.013627535 -0.004220549 -0.003380929 -0.011180487 -0.002806366 0.004554100 0.009241789 0.041463742 -0.023278392 -0.010646475 0.007327615 0.007475087 -0.003658296 0.004758209 0.008454011 0.003449998 0.000189450 -0.007937450 0.007478980 -0.004644783 -0.000405398 0.015915953 -0.011317880 -0.012814242 0.007533436 0.011824368 0.017119146 0.002509370 0.004993751 0.010057644 0.012335684 -0.005900446 -0.010833859 -0.009906183 -0.002990257 0.001296010 0.015031857 -0.005770258 -0.011242617 -0.010022583 0.001829287 -0.003016026 -0.016691882 0.007246910 0.002519466 0.012535152 -0.001803860 0.000358283 0.002917960 0.004326913 0.000499122 0.003341710 0.004932918 0.002818979 -0.002449346 0.000191621 -0.002131125 0.004619620 0.002158943 -0.002566489 0.000899395 0.001873613 0.002146427 -0.000144796 0.002007990 0.002442862 0.003303050 0.002551243 -0.002095668 0.003269137 0.002696813 0.001862247 -0.004647971 -0.002642846 0.000451324 0.000482215 -0.003679524 0.003535063 -0.004158048 -0.003304909 0.005816456 -0.003246806 -0.006121893 -0.004158035 -0.001363898 -0.005368676 -0.002344615 -0.002930953 0.001137835 0.002261982 -0.001033310 -0.007816012 -0.004127770 -0.001044683 -0.001496964 -0.000697392 0.004087802 -0.003089149 -0.003493522 0.001597341 -0.002899890 -0.003239733 0.002193836 -0.002840699 0.000738899 0.004149373 0.001905211 0.000680657 -0.003905110 -0.002334383 -0.003884759 -0.001997713 0.058516689 0.009898880 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1016.89982899740 -1016.89988429952 -0.000055302122 -1016.89988399587 0.000000303648 -1016.89988452774 -0.000000531861 -1016.89988460212 -0.000000074383 -1016.89988461835 -0.000000016234 -1016.89988461987 -0.000000001515 -1016.89988461988 -0.000000000010 -1016.89988461993 -0.000000000050 -1016.89988462 9 1.011838979674e+03 -6.244827879538e+03 2.278443029116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 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= 38226 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.815928 -18.768713 -18.754745 -13.992099 -10.039758 -9.947699 -9.936185 -9.935402 -9.924042 -9.921958 -9.919717 -9.919513 -9.919395 -9.919021 -9.909352 -9.909254 -9.909074 -9.908708 -9.908437 -9.907246 -9.906795 -9.901504 -9.898136 -1.021101 -0.939605 -0.928107 -0.837980 -0.801122 -0.764605 -0.742487 -0.698158 -0.695300 -0.676764 -0.673306 -0.651343 -0.623251 -0.604578 -0.583380 -0.573030 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13243 0.85935 0.95007 0.90133 1.12932 0.99223 1.27891 0.37203 0.19397 0.43705 1.13238 0.85934 0.95390 0.89313 1.20025 1.19449 1.04673 0.42252 0.43423 0.27626 1.13253 0.85912 0.97749 0.85159 1.05156 1.07642 1.24812 0.22513 0.35285 0.42911 1.15942 0.83086 0.83007 0.76724 0.90162 0.91744 1.18487 0.05902 0.06393 0.37359 1.17435 0.81380 0.72020 0.60031 0.86918 0.85709 0.85507 0.00233 -0.00514 0.04431 1.17428 0.81405 0.72098 0.67037 0.84985 0.91396 0.89760 0.11715 0.13207 0.13407 1.17433 0.81410 0.72886 0.65735 0.81982 0.92249 0.88598 0.06062 0.15578 0.15531 1.17439 0.81381 0.75022 0.43079 0.81183 0.84207 0.92117 0.05186 -0.05299 -0.13918 1.17432 0.81419 0.73330 0.61113 0.84569 0.86255 0.93012 0.05042 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AuxInfo=1/0/N:11,23,22,19,21,20,18,16,6,7,9,10,14,15,17,13,8,12,5,4,2,3,1/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,22.1/rA:46OOO1NCCCC3CCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s4;s4;s5;s2s3s5;s8;s1s9;s1s10;s8;s13;s13;s16;s17s19;s17;s18;s21s22;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s16;s18;s19;s20;s21;s2;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000201727 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2081999999998 0 1 AuxInfo=1/0/N:11,23,22,19,21,20,18,16,6,7,9,10,14,15,17,13,8,12,5,4,2,3,1/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,22.1/rA:46OOO1NCCCC3CCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s4;s4;s5;s2s3s5;s8;s1s9;s1s10;s8;s13;s13;s16;s17s19;s17;s18;s21s22;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s16;s18;s19;s20;s21;s2;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11123.inp" -scrdir="/scratch/" chk=000201727-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 000201727 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000470 0.000124 0.069800 0.025586 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.230432e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1937.6459466026 276 644 276 84 84 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 46 46 46 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 0 290.2081999999998 AuxInfo=1/0/N:11,23,22,19,21,20,18,16,6,7,9,10,14,15,17,13,8,12,5,4,2,3,1/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,22.1/rA:46OOO1NCCCC3CCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s4;s4;s5;s2s3s5;s8;s1s9;s1s10;s8;s13;s13;s16;s17s19;s17;s18;s21s22;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s16;s18;s19;s20;s21;s2;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.556981 0.000000 9.072198 2.313476 0.000000 2.912261 5.025545 6.271105 0.000000 6.758853 2.467212 2.487141 3.917169 0.000000 5.310234 2.718477 3.776546 2.503427 1.567350 0.000000 4.319077 4.261926 5.067365 1.484919 2.611195 1.544593 0.000000 7.330751 3.658106 2.982013 4.440016 1.551322 2.575393 3.038375 0.000000 2.485608 5.303764 6.775817 1.485933 4.531029 3.140992 2.480852 5.402969 0.000000 2.483668 6.421889 7.476336 1.487142 5.059938 3.808506 2.467711 5.236439 2.432362 0.000000 7.078156 3.297062 3.025662 4.486010 1.565364 2.549643 3.198813 2.594322 4.725192 5.588454 0.000000 7.854553 1.408698 1.248494 5.087675 1.543714 2.584629 3.974282 2.520369 5.566517 6.353073 2.419027 0.000000 7.750563 4.012145 3.449748 4.904663 2.617823 3.243360 3.735596 1.453116 6.070764 5.583030 3.952739 3.099811 0.000000 1.472454 6.412543 8.105915 2.478650 5.944713 4.458472 3.826298 6.775987 1.537302 2.865394 6.237219 6.868710 7.269250 0.000000 1.473017 7.349627 8.689784 2.477036 6.349673 4.942760 3.816013 6.642670 2.865349 1.537011 6.905551 7.509431 6.867888 2.404056 0.000000 7.786180 4.882108 3.867979 5.038705 2.560103 3.581333 3.584741 1.400244 5.965842 5.584234 2.883287 3.637247 2.452909 7.394034 7.091790 0.000000 8.556697 5.443868 4.607320 5.839933 3.939348 4.552738 4.719754 2.504880 7.129998 6.216633 5.091182 4.469958 1.453665 8.277998 7.511263 2.827819 0.000000 7.771441 3.500317 3.504316 5.023323 3.058353 3.321940 4.136934 2.549375 6.138079 5.848045 4.588965 3.046390 1.438153 7.166090 6.916877 3.796736 2.469198 0.000000 8.582453 6.099564 4.918660 5.946803 3.892862 4.789986 4.596389 2.476998 7.031289 6.216066 4.304412 4.846991 2.857550 8.378013 7.713226 1.428472 2.447934 4.293531 0.000000 8.934049 6.330685 5.224973 6.295419 4.423828 5.179706 5.074474 2.873799 7.544615 6.502227 5.215157 5.179934 2.499015 8.773929 7.903736 2.443729 1.432935 3.787576 1.391601 0.000000 9.263903 6.219005 5.520954 6.685776 5.116503 5.556034 5.762931 3.817798 8.046558 6.973138 6.400038 5.431245 2.499175 9.041502 8.107901 4.262256 1.434451 2.826485 3.756589 2.486092 0.000000 8.537417 4.615079 4.628605 5.975791 4.454571 4.590201 5.279290 3.822681 7.171807 6.635217 5.983023 4.325328 2.475073 8.031059 7.555406 4.926727 2.838724 1.396489 5.120622 4.271575 2.438235 0.000000 9.260848 5.891521 5.540886 6.752025 5.330893 5.581216 6.005243 4.331955 8.072428 7.166142 6.778466 5.384801 2.879524 8.938172 8.133187 5.124005 2.463925 2.454687 4.911476 3.766965 1.394579 1.428552 0.000000 5.432185 2.664932 3.974891 2.716219 2.213829 1.102014 2.145990 2.903143 3.548376 3.951812 3.508660 2.804307 3.052750 4.604277 4.913590 4.113972 4.361816 2.701130 5.151705 5.250851 5.121164 3.806857 4.909202 0.000000 5.193414 2.542117 4.035326 2.736887 2.173815 1.104729 2.191932 3.509027 2.821549 4.191307 2.671837 2.813483 4.254997 4.103177 5.128480 4.451632 5.612318 4.188073 5.750329 6.230138 6.599764 5.430802 6.534552 1.765691 0.000000 4.579856 4.750753 5.290060 2.157758 2.830403 2.209074 1.120184 3.281605 2.686115 2.878762 2.844973 4.298282 4.292588 4.147091 4.273028 3.443673 5.192023 4.933470 4.511211 5.269238 6.385062 6.153485 6.800062 3.091444 2.612828 0.000000 4.811397 4.743643 5.235830 2.101977 2.883192 2.170823 1.105529 2.713508 3.398247 2.545210 3.695899 4.266951 3.152207 4.575832 3.988552 3.154597 3.889254 3.725719 3.892106 4.204417 4.889406 4.742439 5.254564 2.453167 3.092121 1.785778 0.000000 2.773162 5.883332 7.112227 2.159813 4.808550 3.652391 2.789070 5.641081 1.120740 2.734870 4.669810 5.970726 6.501308 2.178872 3.303683 5.961156 7.493116 6.781447 7.020891 7.707969 8.531187 7.897033 8.715841 4.294647 3.345779 2.525349 3.693953 0.000000 3.427455 4.501926 6.147838 2.129288 4.132066 2.792093 2.710517 5.259882 1.105069 3.394928 4.285863 4.935401 5.972448 2.163903 3.854563 5.967501 7.183245 5.914851 7.166935 7.695518 8.116148 7.009720 8.049622 3.228245 2.123923 2.949280 3.754805 1.799586 0.000000 3.432095 6.549191 7.411305 2.121094 5.073054 3.968285 2.674188 4.940746 3.389524 1.106440 5.804540 6.361578 5.059882 3.856311 2.171781 5.269606 5.495905 5.362676 5.691699 5.793141 6.134393 6.005129 6.370077 3.945496 4.594535 3.237450 2.278282 3.747820 4.228228 0.000000 2.766102 6.966535 7.826088 2.166716 5.345099 4.277859 2.786610 5.483202 2.740008 1.120008 5.594622 6.756311 6.032100 3.301021 2.175361 5.568683 6.589131 6.513471 6.167568 6.641350 7.477014 7.392912 7.843376 4.658179 4.624246 2.750955 2.891569 2.564744 3.758426 1.801487 0.000000 6.561571 4.229917 4.066361 4.130017 2.216200 2.787123 2.862632 2.908333 4.344791 5.039910 1.102465 3.416374 4.323277 5.881182 6.405853 2.824050 5.302721 5.128972 4.165023 5.220898 6.667776 6.502022 7.179626 3.847225 2.974107 2.165524 3.360143 4.076241 4.124101 5.311972 4.856924 0.000000 7.020374 3.067009 3.301219 4.642980 2.196090 2.777448 3.600873 3.537922 4.562700 5.888542 1.104842 2.614387 4.783638 6.008731 7.055828 3.979452 6.032370 5.174688 5.404158 6.271237 7.274850 6.559589 7.505661 3.719847 2.437754 3.277171 4.330874 4.522588 3.916191 6.267594 5.929678 1.780066 0.000000 8.152368 3.766788 2.779141 5.537087 2.215998 3.523589 4.184007 2.831908 5.820442 6.572466 1.102877 2.656760 4.174577 7.337006 7.938853 2.848578 5.167450 4.931302 4.162349 5.146184 6.498150 6.284216 6.974705 4.378719 3.705747 3.791004 4.518046 5.714830 5.379486 6.704956 6.527802 1.796780 1.790438 0.000000 2.122588 6.168990 8.037188 2.752935 6.039466 4.487437 4.113716 6.877991 2.175687 3.281999 6.555077 6.788835 7.185965 1.111436 2.680861 7.671088 8.228177 6.868361 8.644596 8.891819 8.853767 7.608507 8.583869 4.377576 4.137778 4.677451 4.792198 3.098156 2.473792 4.078469 3.993279 6.362022 6.309017 7.654170 0.000000 2.061488 6.936725 8.686539 3.442449 6.608543 5.191367 4.659197 7.572035 2.191608 3.846385 6.704760 7.464357 8.173207 1.102684 3.331775 8.152490 9.235770 8.075976 9.206198 9.695215 10.052566 8.992671 9.950549 5.435983 4.652986 4.810472 5.505484 2.484177 2.545319 4.887840 4.084128 6.337680 6.329049 7.790491 1.810873 0.000000 2.062676 8.378069 9.605449 3.442434 7.226503 5.895679 4.647475 7.369739 3.849554 2.192197 7.747684 8.455905 7.557869 3.332156 1.102652 7.682847 8.038751 7.695995 8.155513 8.319735 8.584064 8.257503 8.689701 5.881759 6.153049 4.999186 4.661830 4.092169 4.888455 2.556266 2.482203 7.158664 7.968762 8.744989 3.667386 4.112269 0.000000 2.122888 7.158811 8.636522 2.745847 6.443989 4.976428 4.098301 6.737196 3.274683 2.175797 7.206308 7.448721 6.761917 2.677874 1.111416 7.366266 7.427495 6.594628 7.977533 8.003157 7.863612 7.084272 7.711447 4.705033 5.177383 4.787705 4.212224 3.989703 4.068841 2.482369 3.095758 6.858558 7.335196 8.243712 2.472387 3.666474 1.810894 0.000000 7.778789 5.127075 4.129788 5.162296 2.756940 3.790836 3.707866 2.164736 5.866395 5.733255 2.449144 3.897342 3.452063 7.357091 7.252065 1.092781 3.919935 4.703803 2.165066 3.414316 5.354292 5.918544 6.199637 4.554682 4.469878 3.243735 3.524158 5.677796 5.847584 5.597973 5.543581 2.154508 3.531107 2.314980 7.764352 8.003280 7.841496 7.656857 0.000000 7.428888 2.530230 3.107956 4.718586 2.713855 2.804171 3.932751 2.807674 5.641217 5.763682 4.243015 2.427369 2.201503 6.647145 6.744732 4.191900 3.471087 1.092984 4.970795 4.690299 3.918815 2.140735 3.431862 2.092978 3.463093 4.760134 3.815332 6.351528 5.255875 5.466227 6.473727 4.899038 4.615998 4.695781 6.292203 7.483194 7.631529 6.392515 4.928400 0.000000 9.113147 7.029962 5.749505 6.626261 4.744452 5.646756 5.299412 3.454188 7.641255 6.764850 4.872351 5.741703 3.952563 8.998438 8.275425 2.184717 3.446855 5.388791 1.095315 2.164745 4.647792 6.190877 5.887884 6.112508 6.551373 5.025810 4.627831 7.488790 7.840199 6.270692 6.550609 4.575625 5.972541 4.623695 9.366681 9.782965 8.626197 8.648753 2.473521 6.049737 0.000000 9.701818 7.388631 6.218075 7.182277 5.520168 6.235585 6.034199 3.970216 8.477147 7.232318 6.275407 6.243870 3.486670 9.653438 8.591775 3.445627 2.185829 4.653546 2.169081 1.096434 2.700913 4.891993 4.091899 6.261562 7.298975 6.214842 5.095863 8.620738 8.695796 6.434525 7.337540 6.230185 7.343776 6.156810 9.773366 10.599297 8.902811 8.689352 4.324514 5.630238 2.511192 0.000000 9.999235 7.293438 6.462823 7.518682 6.077604 6.543987 6.611306 4.684154 8.917158 7.648852 7.271211 6.448491 3.483415 9.891265 8.774641 4.880802 2.181376 3.923132 4.078642 2.691961 1.096718 3.439531 2.167333 6.153114 7.609585 7.166906 5.661793 9.349459 9.061923 6.735559 8.086476 7.461896 8.201005 7.303546 9.737758 10.919772 9.143932 8.561383 5.948088 5.015512 4.784422 2.440904 0.000000 8.468883 0.996678 2.365774 6.000328 3.319066 3.713715 5.257006 4.390035 6.228633 7.401347 4.021887 1.963692 4.629647 7.278182 8.288350 5.589487 6.002229 4.002504 6.755781 6.929729 6.673681 4.957847 6.248987 3.591517 3.493855 5.725953 5.707940 6.813358 5.370885 7.512976 7.961205 5.032567 3.722140 4.298751 6.975729 7.751018 9.326742 8.047081 5.841067 3.051291 7.682944 7.956861 7.737684 0.000000 8.784553 4.733704 5.079896 6.379933 5.083664 5.054637 5.864213 4.706831 7.486655 7.105287 6.628957 4.747323 3.462874 8.206269 7.857381 5.905651 3.934256 2.160185 6.192210 5.367079 3.427656 1.095544 2.188385 4.133701 5.750897 6.814420 5.448516 8.315673 7.250079 6.534284 7.961098 7.216913 7.066122 6.982189 7.648374 9.141419 8.600406 7.256620 6.851649 2.454161 7.269734 5.968938 4.342602 4.947822 0.000000 9.990742 6.785381 6.492573 7.621206 6.398334 6.579830 6.985402 5.427296 8.955956 7.959826 7.861720 6.376610 3.974795 9.717664 8.813203 6.192314 3.459167 3.442201 5.883762 4.651641 2.167370 2.192022 1.095341 5.831604 7.505172 7.820426 6.219301 9.647708 8.951629 7.114760 8.684837 8.269667 8.564813 8.053616 9.289878 10.747203 9.318182 8.305404 7.274304 4.324834 6.809198 4.789669 2.506947 7.070129 2.517938 0.000000 C19H23NO3 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 0 290.2081999999998 AuxInfo=1/0/N:11,23,22,19,21,20,18,16,6,7,9,10,14,15,17,13,8,12,5,4,2,3,1/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,22.1/rA:46OOO1NCCCC3CCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s4;s4;s5;s2s3s5;s8;s1s9;s1s10;s8;s13;s13;s16;s17s19;s17;s18;s21s22;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s16;s18;s19;s20;s21;s2;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3502521 0.1569641 0.1396431 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 86457 LenC2= 14899 LenP2D= 46854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.72D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 266 266 266 266 267 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1016.51257041014 -1016.64137823250 -0.128807822358 -1016.73140800014 -0.090029767635 -1015.95003656006 0.781371440078 -1016.82878184878 -0.878745288720 -1016.88934342134 -0.060561572559 -1016.89910184772 -0.009758426382 -1016.89978629292 -0.000684445203 -1016.89985104962 -0.000064756698 -1016.89986444577 -0.000013396145 -1016.89978058351 0.000083862255 -1016.89977981838 0.000000765129 -1016.89978109202 -0.000001273640 -1016.89978115892 -0.000000066901 -1016.89978122595 -0.000000067028 -1016.89978122923 -0.000000003278 -1016.89978122952 -0.000000000291 -1016.89978122954 -0.000000000016 -1016.89978122952 0.000000000012 -1016.89978123 19 1.011839511754e+03 -6.244828429558e+03 2.278443189972e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510421. IVT= 250942 IEndB= 250942 NGot= 939524096 MDV= 208640504 LenX= 208640504 LenY= 208563887 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= 38226 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272971. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 5.33D+02 1.34D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.28D+02 3.73D+00. 138 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 5.44D-01 7.13D-02. 138 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.45D-04 1.01D-03. 85 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 3.51D-08 1.44D-05. 6 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 2.21D-12 1.11D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 1.62D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 646 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.821 34.919 211.086 3.097 5.367 231.226 331.351 89.171 378.172 2.623 14.725 500.488 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5664.400S Wed Nov 8 19:02:50 2017 -18.81593 -18.76872 -18.75473 -13.99207 -10.03976 -9.94769 -9.93619 -9.93539 -9.92404 -9.92195 -9.91971 -9.91951 -9.91939 -9.91902 -9.90935 -9.90925 -9.90908 -9.90871 -9.90843 -9.90724 -9.90680 -9.90150 -9.89814 -1.02110 -0.93961 -0.92810 -0.83797 -0.80112 -0.76460 -0.74248 -0.69816 -0.69530 -0.67676 -0.67331 -0.65135 -0.62325 -0.60458 -0.58338 -0.57303 -0.55522 -0.55400 -0.54077 -0.51097 -0.50013 -0.46886 -0.45984 -0.45019 -0.44824 -0.42886 -0.42692 -0.42012 -0.41691 -0.41373 -0.40907 -0.40394 -0.39427 -0.38376 -0.37656 -0.37407 -0.36929 -0.36047 -0.35721 -0.35043 -0.34911 -0.34340 -0.33898 -0.33294 -0.33138 -0.32362 -0.31608 -0.31132 -0.30454 -0.29664 -0.29467 -0.29059 -0.28347 -0.27563 -0.25389 -0.25299 -0.23382 -0.22508 -0.19940 -0.19729 -0.16759 -0.07417 -0.05596 -0.04487 -0.01189 0.02926 0.04488 0.05474 0.07188 0.08816 0.09318 0.09660 0.10045 0.10505 0.10716 0.11251 0.11529 0.12079 0.12165 0.12495 0.12830 0.13608 0.13968 0.14304 0.14606 0.14670 0.15648 0.15880 0.16559 0.17098 0.17269 0.18247 0.18275 0.18575 0.19284 0.19725 0.19853 0.20250 0.20828 0.21225 0.21619 0.22283 0.22998 0.23057 0.23963 0.24641 0.24858 0.25968 0.26459 0.27479 0.27903 0.28420 0.28878 0.29453 0.29800 0.30622 0.31478 0.31584 0.32465 0.32670 0.32921 0.33832 0.33865 0.34843 0.35096 0.35803 0.36445 0.36650 0.37390 0.37437 0.38035 0.38516 0.38767 0.38929 0.39650 0.40103 0.40595 0.41081 0.41323 0.42448 0.42919 0.43792 0.43949 0.44845 0.45206 0.45813 0.46901 0.47256 0.47450 0.48806 0.49465 0.50144 0.50916 0.52018 0.54873 0.55543 0.56859 0.57494 0.58765 0.58999 0.60077 0.60958 0.62122 0.62508 0.63531 0.65141 0.65714 0.68144 0.68914 0.69689 0.71287 0.72294 0.74762 0.76758 0.78252 0.79526 0.80703 0.82981 0.84127 0.85167 0.87057 0.87716 0.88055 0.90105 0.90825 0.92409 0.93039 0.93628 0.94072 0.95971 0.96271 0.97944 0.98842 0.99096 1.00058 1.01090 1.02235 1.03643 1.05085 1.07404 1.07796 1.09131 1.10276 1.11973 1.12783 1.13906 1.15099 1.15268 1.16164 1.17520 1.18403 1.19351 1.20759 1.21876 1.24669 1.26312 1.27617 1.28633 1.32082 1.34561 1.38525 1.42895 1.44393 1.48695 1.49478 1.50259 1.57928 1.69811 1.71375 1.76223 22.29687 22.46566 22.47185 22.48847 22.55545 22.57278 22.57669 22.59285 22.60123 22.62164 22.64260 22.65456 22.66709 22.68911 22.70795 22.71625 22.74475 22.77680 22.80085 31.55059 41.47424 41.52691 41.56399 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 O O O N 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 -0.246672 -0.413240 -0.203957 -0.087933 0.068449 -0.424073 -0.374777 0.396164 -0.334909 -0.345771 -0.783768 0.086937 0.158368 -0.325762 -0.320749 -0.404675 0.396294 -0.337741 -0.275002 -0.470670 -0.439802 -0.305025 -0.245604 0.242799 0.223871 0.176363 0.234095 0.188053 0.206535 0.215052 0.186786 0.223197 0.234589 0.254268 0.193282 0.212769 0.212882 0.193261 0.247641 0.244245 0.226981 0.239937 0.238855 0.379932 0.228380 0.230148 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 O O N C C C C C C C C C C C C C C C C C C C -0.246672 -0.033308 -0.203957 -0.087933 0.068449 0.042597 0.035681 0.396164 0.059679 0.056067 -0.071715 0.086937 0.158368 0.080289 0.085394 -0.157033 0.396294 -0.093497 -0.048021 -0.230733 -0.200947 -0.076645 -0.015456 0.00000 -1.44683831e-01 -2.89946145e-02 2.07728305e-02 2.08820731e+02 3.49185355e+01 2.11085765e+02 3.09662814e+00 5.36746501e+00 2.31225990e+02 -15.1753 -5.6101 -0.0005 0.0001 0.0003 3.5937 8.8186 26.1319 38.7266 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.0659 25.7858 38.7032 49.7796 60.4373 77.1041 109.8322 128.8392 138.2489 173.8169 184.4686 212.5634 221.8702 240.5020 250.5797 299.7879 302.2921 308.9873 319.5036 329.2537 374.0150 384.8509 405.1794 434.6951 439.2507 450.3046 469.9899 473.4613 514.0300 524.2731 544.0154 591.7952 593.0702 615.1078 625.1601 658.2116 672.5946 729.9578 747.1137 756.3091 766.0732 784.8312 789.0688 798.7484 810.8518 818.9405 840.2877 853.2962 882.7341 898.3016 915.6117 928.1940 964.5725 974.2913 986.1517 994.6097 998.2042 1004.0375 1015.5084 1027.9902 1036.3670 1050.3897 1055.5713 1076.6167 1083.8529 1095.0377 1115.3744 1130.5847 1137.1464 1147.9388 1151.4934 1163.2374 1181.7787 1189.8440 1194.1429 1222.9633 1236.7589 1244.3769 1261.1131 1270.0729 1276.3452 1279.3515 1291.1306 1302.5238 1313.1027 1332.5547 1346.1342 1362.3576 1367.4101 1371.9172 1383.9151 1392.8537 1403.2448 1413.9769 1441.8235 1443.4343 1446.4817 1451.2539 1456.2687 1457.7648 1460.0372 1473.9010 1481.6439 1487.4524 1518.4429 1589.2172 1602.5583 1632.5768 1649.1889 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