Gaussian 09 GINC-KIMIK2020 CBGUSER 000292236 EM64L-G09RevD.01 10-Apr-2018 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 264.1940999999998 0 1 AuxInfo=1/0/N:18,16,15,12,19,21,10,8,13,11,17,14,20,6,9,7,5,3,4,1,2/E:(20,21)/CRV:2.3,3.3,5.3,6.3,11.3,12.3,13.3,15.3,20.1,21.1/rA:41O1O1NNCCCCC3CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;s5;s3s6;s5;s5;s5;s7;s6;s3s8;s9s11;s10;s12s15;s9;s3;s14;s4s17;s19s20;s6;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14703.inp" -scrdir="/scratch/" chk=000292236.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 000292236 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 16 16 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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 1 2 3 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 17 17 18 18 18 19 19 20 21 4 4 7 13 18 20 6 8 9 10 7 12 22 11 23 13 24 25 14 17 15 26 27 14 28 29 16 30 31 32 33 19 16 34 35 20 36 37 38 39 21 40 21 41 1.2215 1.2219 1.494 1.4987 1.4923 1.4743 1.5544 1.5474 1.5293 1.5497 1.5491 1.5393 1.1173 1.5501 1.1224 1.5363 1.1094 1.1048 1.4134 1.3978 1.4984 1.1124 1.1092 1.5 1.1107 1.1119 1.4961 1.1158 1.1076 1.1128 1.1119 1.4083 1.336 1.0894 1.0892 1.403 1.0968 1.1003 1.1016 1.1029 1.3909 1.0903 1.4029 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 1 1 2 6 6 6 8 8 9 5 5 5 7 7 12 3 3 3 6 6 11 5 5 5 13 13 24 5 5 14 5 5 5 15 15 26 7 7 7 14 14 28 6 6 6 16 16 30 3 3 3 8 8 32 9 9 11 10 10 16 12 12 15 9 9 20 3 3 3 37 37 38 14 14 21 4 4 17 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 13 18 18 2 20 20 8 9 10 9 10 10 7 12 22 12 22 22 6 11 23 11 23 23 13 24 25 24 25 25 14 17 17 15 26 27 26 27 27 14 28 29 28 29 29 16 30 31 30 31 31 8 32 33 32 33 33 11 19 19 16 34 34 15 35 35 20 36 36 37 38 39 38 39 39 21 40 40 17 21 21 20 41 41 113.5499 112.0388 110.5465 124.4214 117.7747 117.8039 109.2479 109.3755 109.0763 107.9002 110.7605 110.4544 108.4796 112.4846 108.163 111.102 108.6119 107.8909 109.6027 115.8673 106.0837 108.2868 109.0045 107.8117 111.9264 108.7727 110.5737 109.7937 109.4919 106.1117 120.858 120.109 118.9719 113.8504 109.4496 109.9636 108.0065 109.4345 105.8078 114.8369 109.4578 108.6992 109.7816 108.6311 104.9613 112.7647 109.815 109.4803 108.775 110.3489 105.3916 110.8197 107.2808 112.6377 109.1716 109.9433 106.8229 122.4374 119.9792 117.5825 123.7179 114.5665 121.7038 123.227 115.0444 121.7157 120.2805 121.0388 118.6801 115.0466 109.3674 108.6679 108.4875 108.1671 106.79 121.0018 119.7392 119.2589 119.4061 119.5571 121.0366 118.706 121.3005 119.9931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 18 18 18 7 7 7 18 18 18 7 7 7 13 13 13 1 1 2 2 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 8 8 10 10 6 6 6 8 8 8 9 9 9 5 5 5 12 12 12 22 22 22 5 5 5 7 7 7 22 22 22 3 3 3 6 6 6 23 23 23 5 5 5 24 24 24 25 25 25 5 5 17 17 5 5 14 14 5 5 26 26 27 27 7 7 28 28 29 29 6 6 30 30 31 31 9 9 11 11 10 10 34 34 9 9 36 36 14 14 40 40 4 4 17 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 7 7 7 7 7 7 13 13 13 13 13 13 18 18 18 18 18 18 20 20 20 20 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 6 11 23 6 11 23 8 32 33 8 32 33 37 38 39 37 38 39 17 21 17 21 7 12 22 7 12 22 7 12 22 13 24 25 13 24 25 13 24 25 14 17 14 17 14 17 15 26 27 15 26 27 15 26 27 3 11 23 3 11 23 3 11 23 16 30 31 16 30 31 16 30 31 14 28 29 14 28 29 14 28 29 3 32 33 3 32 33 3 32 33 11 19 11 19 20 36 20 36 16 34 16 34 16 34 9 19 9 19 9 19 15 35 15 35 15 35 21 40 21 40 12 35 12 35 4 21 4 21 20 41 20 41 19 41 19 41 -59.053 63.8246 -176.598 174.8274 -62.2949 57.2825 54.4441 173.5382 -69.195 -178.6507 -59.5566 57.7102 67.0758 -55.2863 -171.5152 -60.6624 176.9755 60.7467 179.9849 0.1322 0.009 -179.8437 -59.2502 64.0592 -176.8823 58.6478 -178.0428 -58.9844 179.5505 -57.1401 61.9183 55.9844 -65.5068 178.3478 -62.8354 175.6734 59.528 176.1552 54.664 -61.4814 -26.2732 156.5989 92.4652 -84.6627 -146.3346 36.5374 42.8982 -78.0699 166.104 -77.3749 161.657 45.8309 163.1393 42.1712 -73.6549 60.5247 -66.7369 176.2273 -63.6129 169.1255 52.0897 177.8701 50.6085 -66.4273 43.4262 -78.0546 166.6869 165.2582 43.7774 -71.4811 -75.7911 162.7281 47.4696 -82.5398 41.4494 155.5688 41.0275 165.0167 -80.8639 158.8286 -77.1822 36.9373 -52.4816 -170.4299 72.6908 68.4198 -49.5286 -166.4079 -175.4601 66.5916 -50.2877 1.3979 -178.9408 178.5581 -1.7807 178.8092 -0.9011 1.6273 -178.083 -16.85 164.3828 104.9207 -73.8465 -140.3436 40.8892 -9.0473 171.2838 -132.8649 47.4662 112.8809 -66.788 -15.5809 165.7071 106.4877 -72.2243 -138.3573 42.9307 0.803 -179.298 -179.5196 0.3794 2.1916 -179.1801 -179.1263 -0.498 179.6558 -0.4938 -0.6272 179.2233 0.3441 -179.8927 -179.5554 0.2078 179.3447 -0.4217 -0.5055 179.7281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12652 LenP2D= 41509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.60D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00477 0.00508 0.00528 0.00609 0.00707 0.00782 0.00961 0.01165 0.01347 0.01400 0.01487 0.01504 0.01676 0.01831 0.01984 0.02049 0.02080 0.02093 0.02098 0.02143 0.02610 0.03046 0.03626 0.03985 0.04056 0.04206 0.04460 0.04638 0.04886 0.05050 0.05279 0.05415 0.05471 0.05581 0.05688 0.05863 0.06514 0.06779 0.06982 0.07278 0.08184 0.08356 0.09018 0.09351 0.09521 0.09615 0.09673 0.09854 0.10517 0.10730 0.10807 0.11085 0.14150 0.15031 0.15352 0.15657 0.15922 0.15999 0.16000 0.16000 0.16020 0.16033 0.16191 0.18116 0.19324 0.20065 0.21385 0.21916 0.22487 0.24015 0.24519 0.24699 0.25001 0.25007 0.25424 0.26837 0.27004 0.27170 0.27596 0.28063 0.29221 0.30035 0.30977 0.31318 0.31760 0.31784 0.31883 0.31979 0.32214 0.32331 0.32347 0.32395 0.32504 0.32547 0.32669 0.32714 0.32882 0.32907 0.33273 0.33339 0.33578 0.33672 0.34084 0.34253 0.34769 0.34855 0.34901 0.35267 0.38978 0.41400 0.43586 0.44630 0.45546 0.47541 0.55097 0.69626 0.94614 RFO step: Lambda=-2.83761473D-07. 1 2 0.00082595 0.00000042 0.00000029 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 2.44341 2.44418 2.81179 2.79910 2.78122 2.79783 2.95557 2.96043 2.91321 2.94446 2.92859 2.92372 2.09789 2.94283 2.09573 2.91395 2.08843 2.09235 2.69927 2.67281 2.86617 2.09946 2.09620 2.87797 2.09406 2.09756 2.85570 2.09728 2.09693 2.09214 2.11508 2.68466 2.56585 2.07613 2.07636 2.66149 2.06475 2.11473 2.08858 2.08931 2.65307 2.07219 2.66768 2.06481 2.00043 2.00060 1.97527 2.15869 2.06064 2.06385 1.88886 1.91086 1.91931 1.88618 1.91912 1.93854 1.89553 1.97556 1.87717 1.93831 1.88486 1.88940 1.91423 2.01600 1.84956 1.90359 1.89755 1.87912 1.95976 1.89675 1.91001 1.91479 1.90499 1.87567 2.11426 2.09919 2.06853 1.98591 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0.00081 0.00088 0.00074 0.00080 0.00090 0.00076 0.00082 0.00064 0.00050 0.00056 0.00099 0.00095 0.00034 0.00031 -0.00070 -0.00068 -0.00005 -0.00003 -0.00001 -0.00002 -0.00005 -0.00006 -0.00002 -0.00003 -0.00107 -0.00104 -0.00169 -0.00165 -0.00181 -0.00177 -0.00058 -0.00063 -0.00063 -0.00068 -0.00066 -0.00071 -0.00036 -0.00022 -0.00039 -0.00025 0.00013 0.00017 0.00014 0.00018 -0.00012 -0.00016 -0.00014 -0.00018 0.00015 0.00015 0.00000 0.00001 0.00007 0.00006 0.00012 0.00011 2.44341 2.44419 2.81153 2.79907 2.78114 2.79735 2.95541 2.96062 2.91336 2.94442 2.92855 2.92368 2.09791 2.94296 2.09552 2.91401 2.08842 2.09243 2.69940 2.67266 2.86631 2.09949 2.09620 2.87793 2.09406 2.09760 2.85592 2.09729 2.09695 2.09207 2.11507 2.68481 2.56593 2.07621 2.07643 2.66165 2.06482 2.11475 2.08860 2.08937 2.65302 2.07223 2.66780 2.06491 2.00053 2.00063 1.97531 2.15891 2.06054 2.06374 1.88858 1.91106 1.91919 1.88635 1.91916 1.93853 1.89550 1.97524 1.87749 1.93804 1.88503 1.88958 1.91422 2.01635 1.84936 1.90367 1.89749 1.87893 1.96003 1.89678 1.91006 1.91450 1.90498 1.87560 2.11419 2.09920 2.06856 1.98589 1.91309 1.91364 1.90595 1.89618 1.84361 2.00007 1.92611 1.88645 1.91233 1.88964 1.84201 1.97740 1.89898 1.89772 1.92841 1.91249 1.84382 1.94073 1.88349 1.95410 1.90822 1.91626 1.85849 2.12420 2.08882 2.06997 2.15964 2.03288 2.09058 2.14590 2.04869 2.08855 2.10109 2.12277 2.05933 1.99609 1.91477 1.91006 1.88344 1.87183 1.88418 2.12749 2.07330 2.08240 2.07589 2.07944 2.12786 2.05252 2.13793 2.09273 -1.02384 1.13573 -3.06897 2.93208 -1.19153 0.88695 0.92868 3.02141 -1.22208 -3.01549 -0.92276 1.11694 1.25905 -0.85967 -2.92392 -1.07992 3.08455 1.02029 3.13870 -0.00235 -0.00154 3.14058 -1.03592 1.12466 -3.07202 1.01628 -3.10633 -1.01982 -3.13238 -0.97180 1.11471 0.96419 -1.15711 3.08265 -1.10379 3.05809 1.01466 3.06068 0.93938 -1.10405 -0.47708 2.71878 1.57652 -1.51081 -2.60000 0.59586 0.72948 -1.41011 2.85680 -1.34835 2.79524 0.77896 2.84764 0.70806 -1.30822 1.06350 -1.16071 3.07823 -1.11913 2.93985 0.89561 3.09475 0.87054 -1.17370 0.71977 -1.43245 2.85063 2.85684 0.70462 -1.29548 -1.35979 2.77118 0.77107 -1.43469 0.73381 2.74002 0.73041 2.89891 -1.37807 2.78639 -1.32830 0.67790 -0.89453 -2.97251 1.27776 1.21661 -0.86137 -2.89428 -3.01589 1.18932 -0.84360 0.06597 -3.09664 -3.12896 -0.00839 3.09681 -0.04559 0.00808 -3.13432 -0.27125 2.88455 1.87226 -1.25513 -2.40820 0.74759 -0.19204 2.97035 -2.36783 0.79456 1.91468 -1.20611 -0.23169 2.91993 1.90426 -1.22731 -2.35430 0.79732 0.00380 -3.13968 3.12503 -0.01845 0.00542 3.13678 3.13236 -0.01947 3.13902 -0.00312 -0.00179 3.13926 0.00125 -3.14130 -3.13845 0.00219 3.13941 -0.00125 -0.00163 3.14089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000021 0.004152 0.000826 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.145256e-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 1 2 3 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 17 17 18 18 18 19 19 20 21 4 4 7 13 18 20 6 8 9 10 7 12 22 11 23 13 24 25 14 17 15 26 27 14 28 29 16 30 31 32 33 19 16 34 35 20 36 37 38 39 21 40 21 41 1.293 1.2934 1.4879 1.4812 1.4718 1.4805 1.564 1.5666 1.5416 1.5581 1.5497 1.5472 1.1102 1.5573 1.109 1.542 1.1051 1.1072 1.4284 1.4144 1.5167 1.111 1.1093 1.523 1.1081 1.11 1.5112 1.1098 1.1096 1.1071 1.1193 1.4207 1.3578 1.0986 1.0988 1.4084 1.0926 1.1191 1.1052 1.1056 1.4039 1.0966 1.4117 1.0927 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 7 7 13 1 1 2 6 6 6 8 8 9 5 5 5 7 7 12 3 3 3 6 6 11 5 5 5 13 13 24 5 5 14 5 5 5 15 15 26 7 7 7 14 14 28 6 6 6 16 16 30 3 3 3 8 8 32 9 9 11 10 10 16 12 12 15 9 9 20 3 3 3 37 37 38 14 14 21 4 4 17 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 13 18 18 2 20 20 8 9 10 9 10 10 7 12 22 12 22 22 6 11 23 11 23 23 13 24 25 24 25 25 14 17 17 15 26 27 26 27 27 14 28 29 28 29 29 16 30 31 30 31 31 8 32 33 32 33 33 11 19 19 16 34 34 15 35 35 20 36 36 37 38 39 38 39 39 21 40 40 17 21 21 20 41 41 114.6161 114.6258 113.1745 123.684 118.0661 118.2497 108.2239 109.4842 109.9682 108.0702 109.9577 111.0702 108.606 113.1913 107.5541 111.0572 107.9943 108.2547 109.6772 115.508 105.9722 109.0678 108.7215 107.6654 112.2858 108.6757 109.4354 109.7092 109.1479 107.4678 121.1381 120.2745 118.5182 113.7841 109.6136 109.6447 109.2029 108.6401 105.6309 114.5972 110.3359 108.1185 109.5592 108.2666 105.5386 113.2975 108.8014 108.7325 110.4967 109.5681 105.6458 111.1818 107.9181 111.969 109.3302 109.8007 106.4846 121.7128 119.689 118.5876 123.7438 116.4775 119.7738 122.9593 117.3845 119.6537 120.3697 121.6329 117.9973 114.3769 109.715 109.4391 107.9045 107.2401 107.9548 121.8943 118.7867 119.3189 118.9319 119.1309 121.9373 117.5896 122.5018 119.9085 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 13 13 18 18 18 7 7 7 18 18 18 7 7 7 13 13 13 1 1 2 2 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 8 8 10 10 6 6 6 8 8 8 9 9 9 5 5 5 12 12 12 22 22 22 5 5 5 7 7 7 22 22 22 3 3 3 6 6 6 23 23 23 5 5 5 24 24 24 25 25 25 5 5 17 17 5 5 14 14 5 5 26 26 27 27 7 7 28 28 29 29 6 6 30 30 31 31 9 9 11 11 10 10 34 34 9 9 36 36 14 14 40 40 4 4 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 7 7 7 7 7 7 13 13 13 13 13 13 18 18 18 18 18 18 20 20 20 20 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 6 11 23 6 11 23 8 32 33 8 32 33 37 38 39 37 38 39 17 21 17 21 7 12 22 7 12 22 7 12 22 13 24 25 13 24 25 13 24 25 14 17 14 17 14 17 15 26 27 15 26 27 15 26 27 3 11 23 3 11 23 3 11 23 16 30 31 16 30 31 16 30 31 14 28 29 14 28 29 14 28 29 3 32 33 3 32 33 3 32 33 11 19 11 19 20 36 20 36 16 34 16 34 16 34 9 19 9 19 9 19 15 35 15 35 15 35 21 40 21 40 12 35 12 35 4 21 4 21 20 41 20 41 19 41 19 -58.6724 65.0416 -175.8606 167.9973 -68.2887 50.8091 53.2618 173.1552 -69.9723 -172.7342 -52.8408 64.0318 72.1307 -49.2632 -167.5396 -61.8688 176.7374 58.461 179.8165 -0.1554 -0.0481 179.98 -59.3317 64.4942 -175.9712 58.242 -177.9321 -58.3975 -179.4618 -55.6359 63.8987 55.2624 -66.2885 176.6295 -63.2145 175.2346 58.1525 175.3991 53.8481 -63.2339 -27.3143 155.7571 90.3557 -86.5729 -148.9496 34.1218 41.7732 -80.8175 163.6568 -77.3006 160.1087 44.583 163.1252 40.5345 -74.9912 60.8968 -66.5121 176.3488 -64.1935 168.3975 51.2584 177.2533 49.8443 -67.2948 41.1901 -82.1311 163.269 163.6623 40.3411 -74.2588 -77.9417 158.7371 44.1372 -82.2153 42.0017 156.9545 41.8179 166.0349 -79.0123 159.6245 -76.1584 38.7944 -51.3031 -170.3544 73.1645 69.6551 -49.3962 -165.8773 -172.8347 68.114 -48.3671 3.7233 -177.4793 -179.2954 -0.4981 177.474 -2.5734 0.4658 -179.5816 -15.5407 165.2737 107.2754 -71.9102 -137.9788 42.8356 -10.9416 170.2482 -135.5701 45.6197 109.8068 -69.0034 -13.2416 167.3352 109.1423 -70.2809 -134.8533 45.7236 0.2385 -179.8777 179.0734 -1.0428 0.3034 179.714 179.4635 -1.1259 179.8595 -0.1694 -0.0947 179.8764 0.0633 -179.9918 -179.8199 0.1249 179.8709 -0.0755 -0.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 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 0 264.1940999999998 AuxInfo=1/0/N:18,16,15,12,19,21,10,8,13,11,17,14,20,6,9,7,5,3,4,1,2/E:(20,21)/CRV:2.3,3.3,5.3,6.3,11.3,12.3,13.3,15.3,20.1,21.1/rA:41O1O1NNCCCCC3CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;s5;s3s6;s5;s5;s5;s7;s6;s3s8;s9s11;s10;s12s15;s9;s3;s14;s4s17;s19s20;s6;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.161677 0.000000 7.881175 7.379911 0.000000 1.221549 1.221940 7.021173 0.000000 6.096850 5.102390 2.929054 5.020251 0.000000 7.213123 6.459864 2.486865 6.233627 1.554448 0.000000 7.441225 7.050442 1.493951 6.608716 2.518445 1.549108 0.000000 6.638945 5.568336 2.498639 5.568107 1.547405 2.529161 2.937512 0.000000 4.739212 4.133997 3.501243 3.771728 1.529335 2.516452 2.924261 2.487581 0.000000 6.318135 4.917989 4.349173 5.149375 1.549668 2.528310 3.888370 2.548708 2.529181 0.000000 6.415598 6.432860 2.579817 5.763094 3.002934 2.511877 1.550116 3.650996 2.553868 4.387707 0.000000 8.581764 7.593940 3.004999 7.531555 2.572140 1.539299 2.546800 3.062512 3.902693 2.987943 3.884133 0.000000 7.006935 6.348724 1.498726 6.100812 2.555418 2.963143 2.503450 1.536314 2.994871 3.922102 3.132111 3.622122 0.000000 4.956998 4.949855 3.347404 4.264478 2.560070 2.846838 2.570282 3.353571 1.413403 3.785437 1.500040 4.370387 3.223245 0.000000 7.801794 6.322831 4.730341 6.628665 2.554315 2.860292 4.340414 3.227505 3.863427 1.498409 5.219586 2.492697 4.570162 4.963233 0.000000 8.715534 7.415019 4.248407 7.580739 2.906296 2.527803 3.874070 3.436464 4.347518 2.500534 5.038839 1.496051 4.472180 5.174797 1.336010 0.000000 3.573546 2.736831 4.760055 2.484613 2.537207 3.795911 4.317514 3.259196 1.397791 2.904045 3.817699 5.059754 3.958269 2.421871 4.398055 5.200714 0.000000 8.568840 8.356019 1.492272 7.855345 4.332595 3.832390 2.476256 3.824132 4.605916 5.806596 3.085259 4.333029 2.458239 4.083607 6.217505 5.665021 5.816864 0.000000 4.128038 4.715243 4.555389 3.753954 3.851316 4.233328 3.855656 4.560184 2.443371 4.910954 2.487874 5.766160 4.325296 1.408252 6.204937 6.525716 2.794411 5.009947 0.000000 2.311794 2.312468 5.662107 1.474348 3.830667 4.912567 5.173539 4.485338 2.428963 4.268818 4.288884 6.296018 4.887575 2.790176 5.761460 6.541276 1.402983 6.486151 2.403580 0.000000 2.739185 3.575362 5.592059 2.486460 4.360231 5.102278 5.001807 5.036881 2.831140 5.119410 3.782467 6.606011 5.056925 2.436284 6.553150 7.123296 2.442566 6.153556 1.390888 1.402910 0.000000 7.106668 6.467951 3.445775 6.186357 2.178851 1.117281 2.180100 3.490029 2.727387 2.759066 2.651692 2.162045 3.967411 2.915032 3.118598 2.893461 3.900193 4.645818 4.151578 4.885230 5.000199 0.000000 8.413301 8.095762 2.102562 7.622247 3.495319 2.189046 1.122401 3.931247 3.964619 4.707721 2.174177 2.722265 3.433182 3.475080 4.908267 4.183903 5.361895 2.656381 4.646001 6.171453 5.886331 2.550872 0.000000 7.638595 6.398247 2.820086 6.524574 2.174897 2.796443 3.384678 1.109411 3.450795 2.731888 4.424026 2.722828 2.178391 4.331808 2.868487 2.884418 4.207033 4.170865 5.605785 5.504353 6.111464 3.811651 4.184627 0.000000 6.131957 4.902113 3.449395 5.041708 2.194706 3.500229 3.931196 1.104849 2.729206 2.813089 4.387083 4.071636 2.171106 3.764705 3.681041 4.189311 3.013993 4.622775 4.752986 4.181375 4.939636 4.342282 4.975127 1.769686 0.000000 5.942772 4.645674 5.034950 4.830002 2.187879 2.918385 4.286589 3.488367 2.636320 1.112371 4.508094 3.571577 4.724288 3.783769 2.124403 3.104182 2.821102 6.437989 4.738662 4.014228 4.845960 2.708419 5.038159 3.803704 3.717199 0.000000 5.994652 4.331491 4.916860 4.779715 2.192115 3.486320 4.693380 2.685731 2.892171 1.109150 5.100629 3.914270 4.166177 4.284870 2.140423 3.305445 2.805798 6.338150 5.261212 4.150520 5.222792 3.816910 5.608629 2.886124 2.498837 1.771942 0.000000 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:18,16,15,12,19,21,10,8,13,11,17,14,20,6,9,7,5,3,4,1,2/E:(20,21)/CRV:2.3,3.3,5.3,6.3,11.3,12.3,13.3,15.3,20.1,21.1/rA:41O1O1NNCCCCC3CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;s5;s3s6;s5;s5;s5;s7;s6;s3s8;s9s11;s10;s12s15;s9;s3;s14;s4s17;s19s20;s6;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280301 0.000000 7.978291 7.461008 0.000000 1.292996 1.293406 7.063239 0.000000 6.197593 5.148689 2.939599 5.050851 0.000000 7.323114 6.517610 2.483659 6.273885 1.564018 0.000000 7.542417 7.124158 1.487938 6.648866 2.528741 1.549742 0.000000 6.754521 5.648831 2.494459 5.623570 1.566591 2.536307 2.938742 0.000000 4.828134 4.189995 3.514878 3.794031 1.541604 2.535966 2.939562 2.515744 0.000000 6.428475 4.935821 4.363256 5.181868 1.558143 2.557030 3.913395 2.558975 2.555675 0.000000 6.517358 6.526544 2.575806 5.811258 3.027409 2.530546 1.557281 3.668869 2.578128 4.434396 0.000000 8.705778 7.656756 3.013477 7.584892 2.597254 1.547168 2.553120 3.083337 3.935514 3.022453 3.905046 0.000000 7.136755 6.466407 1.481220 6.178550 2.581497 2.966345 2.498806 1.541994 3.035362 3.942858 3.145654 3.629520 0.000000 5.035606 5.025133 3.352184 4.289204 2.587313 2.883761 2.592081 3.374471 1.428393 3.836983 1.522958 4.415007 3.245535 0.000000 7.930826 6.353086 4.746759 6.679688 2.575732 2.890549 4.367783 3.241995 3.903489 1.516714 5.270569 2.521871 4.586805 5.027046 0.000000 8.856333 7.469832 4.255752 7.645198 2.934598 2.554759 3.894824 3.447756 4.393614 2.536119 5.083637 1.511174 4.475494 5.240405 1.357789 0.000000 3.648012 2.775643 4.799479 2.488598 2.564280 3.828641 4.350830 3.317144 1.414389 2.930665 3.857143 5.107665 4.033685 2.443347 4.442861 5.257732 0.000000 8.786473 8.541807 1.471757 8.010918 4.364739 3.823475 2.490991 3.822184 4.694492 5.825446 3.171303 4.270331 2.464930 4.189416 6.196866 5.604455 5.941230 0.000000 4.179890 4.790777 4.569813 3.765940 3.885648 4.285653 3.894959 4.583454 2.463482 4.970909 2.531454 5.825579 4.352130 1.420662 6.281106 6.606859 2.807352 5.151064 0.000000 2.380171 2.382785 5.694788 1.480547 3.861684 4.953453 5.209374 4.533049 2.449149 4.310788 4.330725 6.349773 4.952164 2.808716 5.820888 6.610307 1.408399 6.629438 2.408252 0.000000 2.777632 3.654681 5.629431 2.493941 4.411123 5.168856 5.056730 5.085186 2.870335 5.190446 3.841319 6.681986 5.114786 2.469207 6.641668 7.219440 2.465743 6.317110 1.403946 1.411674 0.000000 7.203367 6.507535 3.429699 6.211110 2.173926 1.110154 2.167283 3.490408 2.728200 2.794743 2.654001 2.168459 3.961067 2.940128 3.163684 2.939315 3.910878 4.638618 4.200241 4.911851 5.060214 0.000000 8.502919 8.154495 2.086147 7.649893 3.491480 2.175981 1.109013 3.916777 3.966888 4.721793 2.168687 2.710951 3.409202 3.488140 4.924155 4.192116 5.380262 2.629562 4.682736 6.195822 5.934942 2.533444 0.000000 7.746082 6.457856 2.827168 6.569206 2.187311 2.803259 3.390673 1.105148 3.472131 2.728693 4.442901 2.747043 2.179110 4.353626 2.867875 2.883299 4.252912 4.134584 5.629783 5.543634 6.156152 3.813801 4.176773 0.000000 6.218965 4.967376 3.438568 5.074798 2.198744 3.502915 3.921192 1.107222 2.728862 2.818360 4.383389 4.101168 2.173412 3.751861 3.705895 4.215702 3.049289 4.629314 4.734589 4.199428 4.946830 4.336145 4.952651 1.783787 0.000000 6.024763 4.609293 5.066014 4.826246 2.196419 2.973589 4.337605 3.498826 2.655740 1.110986 4.578988 3.629641 4.753250 3.849126 2.154806 3.166927 2.809448 6.491584 4.812728 4.033973 4.916503 2.784071 5.086262 3.803669 3.705981 0.000000 6.129816 4.376093 4.908949 4.841290 2.195538 3.503803 4.703875 2.673658 2.925584 1.109262 5.141463 3.933637 4.167066 4.333645 2.146246 3.322028 2.857312 6.340324 5.319713 4.213893 5.301396 3.849197 5.606765 2.852034 2.487153 1.768856 0.000000 6.825152 7.079494 2.735291 6.257240 3.910305 3.489249 2.202839 4.225162 3.372524 5.397228 1.108130 4.739558 3.318391 2.162714 6.242468 6.002469 4.534018 2.801999 2.729187 4.804153 4.092206 3.729953 2.620003 5.023232 4.869710 5.611167 6.009552 0.000000 6.859395 6.992883 3.462883 6.229993 3.675377 2.910555 2.175383 4.581352 3.213873 4.883279 1.109983 4.211692 4.200697 2.147365 5.629465 5.384104 4.410872 3.968585 2.868931 4.778805 4.177829 2.617868 2.346272 5.276437 5.326941 4.821269 5.711735 1.766075 0.000000 9.165600 8.131310 2.531358 8.051507 3.018495 2.175378 2.634203 2.931166 4.369378 3.659098 4.151529 1.109835 3.197343 4.777628 3.180716 2.165618 5.567521 3.659747 6.191081 6.801045 7.095737 3.058433 2.761628 2.405031 3.982229 4.452149 4.384496 4.784787 4.639525 0.000000 9.427030 8.499223 3.587467 8.356903 3.523118 2.174341 2.902530 4.137414 4.692454 3.913808 4.203657 1.109648 4.492091 4.953167 3.308131 2.153654 5.917309 4.621891 6.317420 7.079146 7.279443 2.386179 2.632139 3.833216 5.177719 4.318782 4.905663 5.014293 4.257023 1.768420 0.000000 7.883791 7.152586 2.104460 6.941424 3.527232 3.912088 3.424997 2.175690 4.069522 4.721591 4.161339 4.275908 1.107114 4.309048 5.202466 5.032612 4.927613 2.642604 5.321307 5.819183 6.017321 4.963680 4.181967 2.441882 2.555609 5.635442 4.799283 4.173091 5.217366 3.604659 5.139539 0.000000 6.338501 5.947300 2.164986 5.502345 2.941497 3.510453 2.880014 2.190835 2.795658 4.357292 2.938304 4.486731 1.119253 2.758459 5.278339 5.332687 3.630909 2.797174 3.587994 4.280519 4.291155 4.330283 3.854472 3.094863 2.440813 5.006901 4.494882 2.914883 4.046151 4.204316 5.303490 1.783721 0.000000 8.379315 6.600621 5.798165 7.109819 3.557393 3.983026 5.466304 4.112560 4.777900 2.234567 6.335435 3.516192 5.539652 5.989906 1.098643 2.128877 5.082998 7.243986 7.174470 6.437888 7.392654 4.168447 6.006459 3.653929 4.383427 2.655805 2.476010 7.315544 6.669561 4.116940 4.202332 6.069215 6.219622 0.000000 9.911984 8.449400 5.059786 8.688826 4.026031 3.547586 4.779324 4.396131 5.492374 3.527029 6.056360 2.240175 5.365556 6.312947 2.127703 1.098765 6.331661 6.309466 7.686403 7.691208 8.314108 3.868529 4.906243 3.664513 5.138647 4.098677 4.206181 6.945184 6.299467 2.670769 2.514823 5.794943 6.296680 2.447043 0.000000 3.942716 2.400193 5.346243 2.658240 2.794017 4.230064 5.007425 3.418750 2.194389 2.618564 4.765497 5.278844 4.452966 3.449853 4.094174 5.122514 1.092617 6.592100 3.898932 2.149920 3.434530 4.362675 6.038001 4.179916 2.945563 2.536346 2.191341 5.493758 5.326828 5.746651 6.166065 5.229591 4.217871 4.533975 6.134488 0.000000 8.319589 8.346811 2.185847 7.680553 4.737072 4.361309 2.922931 4.270647 4.703680 6.275038 3.027667 5.096017 2.813781 3.951828 6.865419 6.417091 5.853113 1.119066 4.641364 6.313972 5.813336 5.057972 3.171590 4.807156 4.921729 6.843837 6.735505 2.311673 3.844548 4.619072 5.460416 3.062015 2.685579 7.924224 7.211097 6.622485 0.000000 9.541174 9.340867 2.117796 8.778661 4.924194 4.046998 2.673869 4.605369 5.322315 6.327149 3.434303 4.322163 3.414452 4.715322 6.540984 5.766323 6.655239 1.105228 5.687393 7.348665 6.956810 4.723827 2.331607 4.804226 5.520017 6.924272 6.977769 3.090859 3.964247 3.751184 4.403789 3.647059 3.807873 7.600083 6.366676 7.333249 1.798420 0.000000 9.410837 9.057997 2.114599 8.611061 4.952539 4.568141 3.423560 4.088388 5.411601 6.332146 4.207203 4.784378 2.706489 5.072890 6.605851 5.997899 6.569123 1.105616 6.020077 7.302030 7.087372 5.494221 3.582994 4.231552 4.792628 7.120619 6.725522 3.831246 5.054956 3.971888 5.210238 2.407091 3.151292 7.591243 6.611435 7.115702 1.791112 1.788097 0.000000 4.845415 5.766748 4.919442 4.653225 4.757738 4.898464 4.227989 5.395227 3.450185 5.934838 2.703832 6.414442 4.915953 2.172803 7.164635 7.351833 3.903844 5.220518 1.096558 3.406518 2.163609 4.769811 4.830913 6.416908 5.635059 5.776006 6.355575 2.556837 2.838806 6.731829 6.778505 5.836021 4.118440 8.103584 8.403594 4.995485 4.554274 5.639603 6.137514 0.000000 2.441494 3.983862 6.597785 2.699512 5.503302 6.232340 6.041032 6.133704 3.962684 6.241626 4.725037 7.755910 6.084440 3.470421 7.704306 8.302757 3.447874 7.159898 2.193969 2.173687 1.092653 6.076362 6.868425 7.215109 5.935361 5.909602 6.304007 4.828984 4.967316 8.165567 8.320426 6.935326 5.182268 8.423831 9.395567 4.318503 6.542693 7.787466 7.922143 2.528246 0.000000 0.5318893 0.2250676 0.1809798 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= 243 243 243 243 244 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12620 LenP2D= 41320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.78D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 243 243 243 243 243 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -917.976921070198 -918.055329789442 -0.078408719245 -917.998963530541 0.056366258901 -916.438803841578 1.560159688963 -918.391431747614 -1.952627906036 -918.399082185945 -0.007650438331 -918.433173330534 -0.034091144588 -918.436059647981 -0.002886317448 -918.439832819725 -0.003773171744 -918.440009783201 -0.000176963476 -918.440026906792 -0.000017123592 -918.440031297413 -0.000004390621 -918.440286373537 -0.000255076124 -918.440286815219 -0.000000441682 -918.440287038131 -0.000000222912 -918.440287411371 -0.000000373240 -918.440287506784 -0.000000095412 -918.440287517071 -0.000000010288 -918.440287517766 -0.000000000694 -918.440287517842 -0.000000000076 -918.440287517835 0.000000000007 -918.440287518 21 9.147704266369e+02 -5.627101727001e+03 2.049644848713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.96188769e+00 1.15451259e+00 -4.54775759e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 7 7 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 -0.079751469 0.050240488 -0.018355153 0.006101339 -0.086946821 0.040296623 -0.008090673 0.011054680 0.003513792 0.059560095 0.029553971 -0.017611762 -0.003916716 -0.003234106 -0.004825167 0.004473404 0.003864469 -0.002588973 0.005652170 -0.001574032 -0.007737523 0.007869100 -0.003115951 0.006149964 0.007391098 -0.000361847 -0.000607377 -0.008300808 0.001661490 -0.000613580 0.010305668 0.008683583 -0.003696751 0.003642461 0.006347521 0.004010460 0.009624942 -0.000949466 0.002774779 -0.001200495 0.004357011 -0.001541890 -0.013581603 -0.011315144 0.004886800 0.018932332 0.005062049 -0.004738490 -0.009125079 -0.009686210 0.005111757 0.011945918 -0.012791404 0.002028684 -0.000347268 0.001120996 -0.000740586 0.011435252 0.003308568 -0.001845207 -0.015155426 0.004268951 -0.001362331 0.000574822 0.001671766 0.004277891 -0.005381578 -0.002753310 0.005208157 -0.001070397 0.001933715 -0.000474794 -0.002643900 0.000286983 -0.000238997 -0.001596629 0.000604575 0.001351508 0.000596923 -0.000322895 -0.000260615 -0.001348589 -0.001127094 -0.001284612 0.000890991 -0.000573655 0.001132610 -0.002008571 0.001639648 -0.003740432 -0.000048617 0.000145841 -0.001032795 -0.001698523 0.000172075 -0.003238225 -0.002072892 0.002465898 -0.000956613 0.003233569 -0.006682783 -0.000438284 0.003447473 -0.007047718 0.000550628 -0.001341337 0.002340660 -0.001715596 -0.007980599 0.004614599 0.000005297 0.000729951 0.000515754 -0.002892860 -0.000777251 0.000334654 0.002025565 0.001021104 0.003600080 -0.001436657 0.000009808 -0.001367587 0.000650755 0.086946821 0.014605396 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -918.457247892504 -918.457263282480 -0.000015389976 -918.457261814258 0.000001468222 -918.457263665540 -0.000001851282 -918.457263704791 -0.000000039251 -918.457263704300 0.000000000490 -918.457263716488 -0.000000012188 -918.457263716639 -0.000000000151 -918.457263716652 -0.000000000013 -918.457263716654 -0.000000000002 -918.457263717 10 9.139142786436e+02 -5.593384605053e+03 2.033377535238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.792820 -18.792756 -14.203557 -13.995114 -9.968403 -9.939333 -9.938432 -9.932897 -9.931909 -9.928532 -9.928161 -9.926181 -9.923976 -9.919617 -9.914308 -9.909537 -9.903859 -9.899833 -9.899188 -9.898510 -9.895009 -1.101295 -0.945608 -0.853802 -0.816085 -0.776504 -0.747621 -0.723156 -0.708149 -0.690417 -0.671556 -0.659700 -0.631891 -0.602684 -0.586762 -0.571234 -0.559390 -0.541417 -0.530860 -0.489266 -0.477951 -0.462626 -0.460879 -0.451883 -0.445912 -0.438109 -0.432425 -0.423534 -0.417271 -0.412738 -0.400309 -0.390172 -0.384587 -0.377789 -0.374482 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57.401880 57.398388 57.394809 57.385703 57.399050 57.395608 80.066520 80.072604 105.851820 105.838229 9.139142786436D+02 PT3942.600S 2018-04-10T06:18:55.000+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 O O N N 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 -0.189407 -0.190051 -0.067965 0.029912 0.223635 -0.169205 -0.178800 -0.518879 0.315249 -0.511889 -0.620716 -0.526181 -0.426270 0.306752 -0.244599 -0.208663 -0.547854 -0.645034 -0.368412 0.331332 -0.425684 0.245275 0.221087 0.247028 0.213095 0.232703 0.204144 0.233810 0.245153 0.256257 0.210652 0.219348 0.208246 0.208994 0.210264 0.287567 0.196021 0.227971 0.232146 0.250140 0.282830 0.00000 -9.93933 -9.93843 -9.93290 -9.93191 -9.92853 -9.92816 -9.92618 -9.92398 -9.91962 -9.91431 -9.90954 -9.90386 -9.89983 -9.89919 -9.89851 -9.89501 -1.10129 -0.94561 -0.85380 -0.81609 -0.77650 -0.74762 -0.72316 -0.70815 -0.69042 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79282 -18.79276 -14.20356 -13.99511 -9.96840 -9.93933 -9.93843 -9.93290 -9.93191 -9.92853 -9.92816 -9.92618 -9.92398 -9.91962 -9.91431 -9.90954 -9.90386 -9.89983 -9.89919 -9.89851 -9.89501 -1.10129 -0.94561 -0.85380 -0.81609 -0.77650 -0.74762 -0.72316 -0.70815 -0.69042 -0.67156 -0.65970 -0.63189 -0.60268 -0.58676 -0.57123 -0.55939 -0.54142 -0.53086 -0.48927 -0.47795 -0.46263 -0.46088 -0.45188 -0.44591 -0.43811 -0.43243 -0.42353 -0.41727 -0.41274 -0.40031 -0.39017 -0.38459 -0.37779 -0.37448 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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 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 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13276 0.85883 0.99057 0.92971 1.01421 1.19283 1.07985 0.26220 0.37227 0.37957 1.13276 0.85883 0.99054 0.92846 1.37069 0.89777 1.01920 0.45412 0.21484 0.34717 1.15933 0.83095 0.82412 0.74479 1.12918 0.99633 0.90204 0.27682 0.15493 0.04808 1.15967 0.83045 0.89417 0.65131 0.99028 0.95608 0.96015 0.14288 0.11626 0.28168 1.17433 0.81378 0.71258 0.60362 0.85350 0.86474 0.86270 -0.00864 -0.02435 -0.06343 1.17431 0.81398 0.71697 0.62057 0.86744 0.85899 0.89420 0.02099 0.00628 0.18953 1.17437 0.81399 0.72262 0.63379 0.89179 0.88889 0.80325 0.17003 0.04404 0.02855 1.17428 0.81405 0.72002 0.67179 0.92979 0.87204 0.85983 0.21083 0.10954 0.13976 1.17439 0.81365 0.74812 0.48138 0.91390 0.88870 0.77972 -0.11678 -0.08722 0.11029 1.17426 0.81410 0.72192 0.69250 0.89575 0.86057 0.92073 0.14747 0.07827 0.20363 1.17423 0.81408 0.71753 0.68449 0.86699 0.90713 0.91207 0.09883 0.21029 0.22699 1.17423 0.81415 0.72089 0.67620 0.88243 0.87583 0.92737 0.16108 0.07554 0.21204 1.17432 0.81418 0.72899 0.64654 0.88067 0.88367 0.86814 0.18195 0.10104 0.14365 1.17442 0.81375 0.75627 0.44836 0.91880 0.88858 0.76238 -0.09321 -0.11965 0.14796 1.17443 0.81412 0.74874 0.52296 0.89456 0.92102 0.76990 0.01954 0.11846 0.25468 1.17445 0.81415 0.75021 0.52110 0.93172 0.89123 0.76034 0.08433 0.03428 0.24460 1.17432 0.81386 0.74850 0.60698 0.91391 0.93622 0.78183 0.11892 0.20828 0.23581 1.17428 0.81431 0.73490 0.68771 0.92093 0.81291 0.94596 0.20552 0.10854 0.22956 1.17436 0.81399 0.74871 0.57583 0.91566 0.91611 0.79152 -0.00218 0.19531 0.23767 1.17437 0.81387 0.76269 0.39184 0.82023 0.90459 0.85503 -0.09839 -0.16451 0.16818 1.17437 0.81399 0.75166 0.59406 0.96310 0.88525 0.76995 0.15052 0.11759 0.19857 0.51630 0.24088 0.51834 0.26026 0.51320 0.23927 0.51362 0.27774 0.50921 0.25788 0.51306 0.28038 0.51131 0.25279 0.50847 0.24898 0.50519 0.23841 0.51209 0.27847 0.51566 0.26566 0.51310 0.28227 0.51537 0.28104 0.51563 0.28006 0.50923 0.19577 0.51063 0.30107 0.51321 0.26446 0.51262 0.25767 0.51528 0.23901 0.50730 0.20643 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 O O N N 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 -0.212804 -0.214368 -0.066577 0.017055 0.211161 -0.163264 -0.171304 -0.501936 0.293858 -0.509223 -0.612629 -0.519760 -0.423166 0.302346 -0.238414 -0.206410 -0.538641 -0.634636 -0.366979 0.372088 -0.419051 0.242822 0.221400 0.247527 0.208643 0.232907 0.206558 0.235899 0.242542 0.256397 0.209442 0.218673 0.204631 0.203594 0.204313 0.294994 0.188300 0.222327 0.229709 0.245702 0.286270 0.00000 2.22969938e+00 1.23785886e+00 -4.60274795e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6673 3.1463 -1.1699 6.5869 -152.6772 -117.7344 -121.7156 -5.7861 2.9738 -1.4320 -21.9681 12.9747 8.9935 -5.7861 2.9738 -1.4320 146.7426 8.1488 1.4392 5.9406 40.7130 -28.2998 -6.2848 7.4821 -7.9055 -2.9534 -6094.6635 -2108.4782 -690.5420 -215.5640 32.3332 -84.3859 -15.2143 -19.3507 5.2408 -1225.6600 -964.3207 -489.3474 33.5541 30.2325 5.7143 0 -918.4572637 3.224E-9 3.779E-5 -16.3327641,9.6463411,6.686423,-4.3018122,2.2109296,-1.0646634 C01 [X(C17H20N2O2)] 2.2296994 1.2378589 -0.4602748 @ -0.000017710 0.000050834 -0.000080709 0.000053922 -0.000068555 -0.000036191 0.000038638 0.000009682 -0.000063718 0.000011645 0.000070418 0.000150689 0.000031122 -0.000017090 0.000002257 -0.000022680 -0.000020622 -0.000036924 0.000037010 -0.000023570 0.000035796 0.000017266 0.000007985 -0.000023348 -0.000094564 -0.000091597 -0.000025137 -0.000032142 0.000037009 -0.000006978 -0.000021506 0.000026404 0.000026922 -0.000029701 0.000082645 0.000022352 0.000058918 -0.000024740 0.000076480 0.000070721 0.000063845 -0.000036702 -0.000019060 -0.000013656 0.000000393 0.000033696 -0.000031786 0.000015719 0.000070272 0.000064983 -0.000030581 0.000019223 0.000031125 0.000009738 -0.000061628 -0.000000113 0.000038642 -0.000138146 -0.000065490 -0.000004131 0.000060081 0.000004786 -0.000011174 -0.000001739 -0.000005291 -0.000020161 -0.000045411 -0.000017777 0.000037464 -0.000001529 0.000032890 0.000011829 -0.000027514 -0.000012821 0.000027976 0.000001939 -0.000001264 -0.000008931 -0.000006946 0.000005599 0.000003824 -0.000019630 0.000002918 -0.000025072 0.000043840 -0.000030125 -0.000012216 -0.000003204 -0.000014449 0.000013639 0.000011278 0.000011326 -0.000004496 -0.000002828 0.000002929 -0.000036139 0.000011946 -0.000007876 0.000000215 -0.000010274 -0.000026259 0.000010038 0.000020738 -0.000006954 -0.000015138 0.000001699 -0.000017141 0.000004358 -0.000025318 -0.000004863 -0.000005673 0.000000780 -0.000026031 -0.000006422 0.000013593 -0.000012944 0.000011554 -0.000009668 0.000016248 -0.000002284 -0.000017127 0.000019387 -0.000007760 264.1940999999998 AuxInfo=1/0/N:18,16,15,12,19,21,10,8,13,11,17,14,20,6,9,7,5,3,4,1,2/E:(20,21)/CRV:2.3,3.3,5.3,6.3,11.3,12.3,13.3,15.3,20.1,21.1/rA:41O1O1NNCCCCC3CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;s5;s3s6;s5;s5;s5;s7;s6;s3s8;s9s11;s10;s12s15;s9;s3;s14;s4s17;s19s20;s6;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000292236 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:18,16,15,12,19,21,10,8,13,11,17,14,20,6,9,7,5,3,4,1,2/E:(20,21)/CRV:2.3,3.3,5.3,6.3,11.3,12.3,13.3,15.3,20.1,21.1/rA:41O1O1NNCCCCC3CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;s5;s3s6;s5;s5;s5;s7;s6;s3s8;s9s11;s10;s12s15;s9;s3;s14;s4s17;s19s20;s6;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15348.inp" -scrdir="/scratch/" chk=000292236-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 000292236 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 16 16 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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| 0.000238 0.000058 0.011957 0.003655 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.877754e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1727.6355686561 250 584 250 76 76 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 41 41 41 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 0 264.1940999999998 AuxInfo=1/0/N:18,16,15,12,19,21,10,8,13,11,17,14,20,6,9,7,5,3,4,1,2/E:(20,21)/CRV:2.3,3.3,5.3,6.3,11.3,12.3,13.3,15.3,20.1,21.1/rA:41O1O1NNCCCCC3CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;s5;s3s6;s5;s5;s5;s7;s6;s3s8;s9s11;s10;s12s15;s9;s3;s14;s4s17;s19s20;s6;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280301 0.000000 7.978290 7.461007 0.000000 1.292995 1.293406 7.063239 0.000000 6.197592 5.148688 2.939598 5.050851 0.000000 7.323113 6.517609 2.483659 6.273885 1.564018 0.000000 7.542417 7.124158 1.487938 6.648866 2.528741 1.549742 0.000000 6.754520 5.648831 2.494459 5.623571 1.566591 2.536307 2.938743 0.000000 4.828134 4.189994 3.514878 3.794031 1.541604 2.535966 2.939563 2.515744 0.000000 6.428475 4.935820 4.363255 5.181868 1.558143 2.557030 3.913395 2.558975 2.555674 0.000000 6.517358 6.526543 2.575806 5.811258 3.027409 2.530546 1.557281 3.668869 2.578128 4.434396 0.000000 8.705778 7.656756 3.013477 7.584892 2.597254 1.547168 2.553120 3.083338 3.935514 3.022453 3.905046 0.000000 7.136754 6.466406 1.481219 6.178549 2.581496 2.966345 2.498806 1.541993 3.035362 3.942858 3.145654 3.629520 0.000000 5.035605 5.025133 3.352184 4.289204 2.587313 2.883761 2.592081 3.374472 1.428394 3.836983 1.522958 4.415007 3.245534 0.000000 7.930826 6.353086 4.746758 6.679689 2.575732 2.890549 4.367783 3.241996 3.903489 1.516715 5.270568 2.521871 4.586804 5.027046 0.000000 8.856333 7.469832 4.255752 7.645199 2.934599 2.554758 3.894824 3.447756 4.393615 2.536120 5.083638 1.511174 4.475493 5.240405 1.357789 0.000000 3.648011 2.775642 4.799479 2.488598 2.564281 3.828641 4.350831 3.317145 1.414389 2.930665 3.857143 5.107666 4.033685 2.443347 4.442861 5.257732 0.000000 8.786472 8.541806 1.471757 8.010918 4.364738 3.823475 2.490991 3.822183 4.694492 5.825446 3.171303 4.270331 2.464930 4.189415 6.196865 5.604455 5.941230 0.000000 4.179889 4.790776 4.569814 3.765939 3.885649 4.285654 3.894960 4.583454 2.463482 4.970909 2.531455 5.825580 4.352130 1.420662 6.281107 6.606860 2.807351 5.151064 0.000000 2.380171 2.382785 5.694787 1.480547 3.861684 4.953452 5.209374 4.533048 2.449149 4.310788 4.330725 6.349772 4.952163 2.808715 5.820888 6.610307 1.408398 6.629438 2.408252 0.000000 2.777631 3.654680 5.629431 2.493940 4.411123 5.168856 5.056730 5.085186 2.870335 5.190446 3.841319 6.681986 5.114786 2.469207 6.641668 7.219440 2.465743 6.317109 1.403946 1.411674 0.000000 7.203366 6.507534 3.429700 6.211110 2.173927 1.110155 2.167283 3.490409 2.728200 2.794744 2.654001 2.168460 3.961067 2.940128 3.163684 2.939316 3.910878 4.638618 4.200241 4.911850 5.060214 0.000000 8.502918 8.154495 2.086147 7.649893 3.491479 2.175982 1.109012 3.916776 3.966888 4.721793 2.168687 2.710951 3.409201 3.488139 4.924155 4.192116 5.380262 2.629562 4.682736 6.195821 5.934942 2.533444 0.000000 7.746081 6.457855 2.827168 6.569206 2.187310 2.803259 3.390673 1.105148 3.472131 2.728693 4.442901 2.747043 2.179110 4.353626 2.867875 2.883300 4.252912 4.134583 5.629782 5.543633 6.156152 3.813801 4.176772 0.000000 6.218964 4.967376 3.438567 5.074798 2.198745 3.502915 3.921193 1.107222 2.728862 2.818360 4.383389 4.101169 2.173412 3.751862 3.705896 4.215702 3.049289 4.629313 4.734589 4.199428 4.946830 4.336146 4.952651 1.783787 0.000000 6.024763 4.609293 5.066014 4.826246 2.196419 2.973588 4.337605 3.498827 2.655739 1.110987 4.578988 3.629641 4.753249 3.849125 2.154806 3.166928 2.809449 6.491583 4.812728 4.033973 4.916503 2.784070 5.086261 3.803669 3.705982 0.000000 6.129815 4.376092 4.908949 4.841290 2.195538 3.503802 4.703875 2.673658 2.925584 1.109262 5.141463 3.933637 4.167065 4.333645 2.146247 3.322029 2.857312 6.340324 5.319712 4.213892 5.301395 3.849197 5.606764 2.852034 2.487153 1.768856 0.000000 6.825151 7.079493 2.735291 6.257240 3.910304 3.489249 2.202839 4.225162 3.372524 5.397227 1.108130 4.739558 3.318391 2.162713 6.242467 6.002469 4.534018 2.801999 2.729188 4.804153 4.092206 3.729953 2.620003 5.023232 4.869710 5.611167 6.009551 0.000000 6.859395 6.992882 3.462884 6.229993 3.675377 2.910556 2.175384 4.581353 3.213873 4.883279 1.109983 4.211692 4.200697 2.147365 5.629466 5.384105 4.410872 3.968585 2.868932 4.778804 4.177829 2.617868 2.346273 5.276437 5.326942 4.821269 5.711735 1.766075 0.000000 9.165599 8.131309 2.531359 8.051507 3.018494 2.175377 2.634203 2.931166 4.369378 3.659098 4.151529 1.109835 3.197343 4.777628 3.180715 2.165618 5.567521 3.659747 6.191081 6.801044 7.095737 3.058434 2.761628 2.405031 3.982229 4.452148 4.384495 4.784787 4.639526 0.000000 9.427030 8.499222 3.587467 8.356903 3.523117 2.174340 2.902530 4.137414 4.692453 3.913808 4.203656 1.109647 4.492091 4.953166 3.308131 2.153654 5.917309 4.621891 6.317420 7.079145 7.279443 2.386179 2.632139 3.833216 5.177719 4.318781 4.905663 5.014293 4.257023 1.768420 0.000000 7.883791 7.152586 2.104460 6.941425 3.527232 3.912088 3.424998 2.175690 4.069523 4.721592 4.161340 4.275909 1.107115 4.309048 5.202466 5.032612 4.927614 2.642604 5.321307 5.819183 6.017322 4.963681 4.181967 2.441882 2.555609 5.635442 4.799283 4.173091 5.217367 3.604659 5.139539 0.000000 6.338500 5.947299 2.164986 5.502345 2.941497 3.510454 2.880015 2.190834 2.795658 4.357292 2.938304 4.486732 1.119253 2.758460 5.278339 5.332687 3.630909 2.797174 3.587994 4.280518 4.291155 4.330284 3.854472 3.094863 2.440813 5.006901 4.494881 2.914883 4.046152 4.204316 5.303490 1.783722 0.000000 8.379315 6.600621 5.798164 7.109820 3.557393 3.983026 5.466304 4.112561 4.777900 2.234567 6.335434 3.516191 5.539652 5.989906 1.098643 2.128877 5.082998 7.243985 7.174470 6.437887 7.392654 4.168447 6.006458 3.653929 4.383428 2.655805 2.476011 7.315544 6.669561 4.116940 4.202332 6.069215 6.219622 0.000000 9.911983 8.449399 5.059786 8.688826 4.026030 3.547586 4.779324 4.396131 5.492374 3.527029 6.056360 2.240175 5.365556 6.312947 2.127703 1.098764 6.331661 6.309465 7.686403 7.691207 8.314108 3.868529 4.906242 3.664513 5.138647 4.098677 4.206181 6.945183 6.299467 2.670769 2.514823 5.794942 6.296680 2.447042 0.000000 3.942715 2.400192 5.346243 2.658240 2.794018 4.230064 5.007426 3.418750 2.194389 2.618564 4.765497 5.278845 4.452965 3.449854 4.094175 5.122515 1.092617 6.592100 3.898932 2.149919 3.434530 4.362675 6.038001 4.179916 2.945563 2.536346 2.191341 5.493758 5.326829 5.746651 6.166065 5.229592 4.217871 4.533976 6.134488 0.000000 8.319588 8.346811 2.185848 7.680553 4.737072 4.361310 2.922932 4.270648 4.703681 6.275038 3.027668 5.096018 2.813782 3.951828 6.865420 6.417092 5.853113 1.119066 4.641365 6.313972 5.813337 5.057973 3.171590 4.807156 4.921729 6.843838 6.735506 2.311673 3.844549 4.619073 5.460416 3.062016 2.685580 7.924225 7.211097 6.622486 0.000000 9.541173 9.340866 2.117796 8.778660 4.924193 4.046998 2.673869 4.605369 5.322315 6.327148 3.434302 4.322163 3.414452 4.715321 6.540983 5.766322 6.655238 1.105229 5.687393 7.348664 6.956810 4.723827 2.331606 4.804225 5.520017 6.924271 6.977768 3.090858 3.964247 3.751185 4.403789 3.647059 3.807873 7.600082 6.366675 7.333248 1.798420 0.000000 9.410836 9.057997 2.114600 8.611062 4.952539 4.568141 3.423560 4.088388 5.411601 6.332146 4.207204 4.784379 2.706490 5.072890 6.605850 5.997899 6.569123 1.105616 6.020077 7.302030 7.087372 5.494221 3.582993 4.231552 4.792628 7.120619 6.725522 3.831246 5.054956 3.971888 5.210238 2.407091 3.151293 7.591243 6.611434 7.115702 1.791112 1.788098 0.000000 4.845415 5.766748 4.919442 4.653225 4.757738 4.898464 4.227989 5.395227 3.450185 5.934838 2.703832 6.414442 4.915953 2.172803 7.164635 7.351834 3.903844 5.220518 1.096558 3.406518 2.163610 4.769811 4.830912 6.416908 5.635059 5.776005 6.355574 2.556837 2.838805 6.731829 6.778504 5.836021 4.118440 8.103584 8.403594 4.995486 4.554274 5.639603 6.137515 0.000000 2.441494 3.983862 6.597785 2.699512 5.503302 6.232341 6.041032 6.133704 3.962684 6.241626 4.725037 7.755911 6.084439 3.470422 7.704306 8.302757 3.447874 7.159898 2.193969 2.173688 1.092653 6.076362 6.868424 7.215109 5.935361 5.909602 6.304007 4.828984 4.967316 8.165567 8.320426 6.935326 5.182268 8.423831 9.395567 4.318503 6.542693 7.787466 7.922143 2.528247 0.000000 C17H20N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:18,16,15,12,19,21,10,8,13,11,17,14,20,6,9,7,5,3,4,1,2/E:(20,21)/CRV:2.3,3.3,5.3,6.3,11.3,12.3,13.3,15.3,20.1,21.1/rA:41O1O1NNCCCCC3CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;s5;s3s6;s5;s5;s5;s7;s6;s3s8;s9s11;s10;s12s15;s9;s3;s14;s4s17;s19s20;s6;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5318893 0.2250676 0.1809798 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= 13861 NPrTT= 70626 LenC2= 12620 LenP2D= 41320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.78D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 243 244 244 244 244 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -917.984352660891 -918.074125882208 -0.089773221317 -918.032319029589 0.041806852619 -916.463952935076 1.568366094513 -918.413818219634 -1.949865284558 -918.410376892739 0.003441326895 -918.438809052468 -0.028432159728 -918.454228779611 -0.015419727143 -918.456620072434 -0.002391292824 -918.456804508188 -0.000184435754 -918.456823644477 -0.000019136289 -918.456826247020 -0.000002602543 -918.457289456168 -0.000463209149 -918.457290091179 -0.000000635011 -918.457289916475 0.000000174705 -918.457290235633 -0.000000319158 -918.457290442012 -0.000000206380 -918.457290453790 -0.000000011778 -918.457290454505 -0.000000000715 -918.457290454561 -0.000000000055 -918.457290454602 -0.000000000041 -918.457290455 21 9.139140598298e+02 -5.593384445650e+03 2.033377526709e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129520. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 9.06D+02 1.92D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 3.58D+02 5.44D+00. 123 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 1.08D+00 8.08D-02. 123 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 9.19D-04 2.75D-03. 73 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 1.38D-07 4.20D-05. 10 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 2.06D-11 8.88D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 6.36D-15 7.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 577 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.042 8.919 203.655 6.900 17.216 135.491 530.098 25.434 418.864 23.918 75.434 249.370 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4736.400S 2018-04-10T06:38:51.000+02:00 -18.79282 -18.79275 -14.20356 -13.99513 -9.96840 -9.93932 -9.93843 -9.93289 -9.93190 -9.92854 -9.92816 -9.92617 -9.92398 -9.91962 -9.91431 -9.90955 -9.90386 -9.89984 -9.89919 -9.89851 -9.89502 -1.10129 -0.94561 -0.85381 -0.81608 -0.77651 -0.74762 -0.72316 -0.70815 -0.69042 -0.67155 -0.65970 -0.63189 -0.60268 -0.58676 -0.57123 -0.55939 -0.54142 -0.53086 -0.48927 -0.47795 -0.46263 -0.46088 -0.45188 -0.44591 -0.43812 -0.43243 -0.42353 -0.41727 -0.41274 -0.40031 -0.39017 -0.38459 -0.37779 -0.37448 -0.37076 -0.36511 -0.35623 -0.34354 -0.33738 -0.33469 -0.32727 -0.32396 -0.31993 -0.31325 -0.30453 -0.27866 -0.27261 -0.26457 -0.26201 -0.24981 -0.24537 -0.23858 -0.23120 -0.21233 -0.16738 -0.13103 -0.05996 -0.04113 -0.01428 0.06037 0.06049 0.06657 0.07894 0.08888 0.09584 0.10173 0.10341 0.10938 0.11421 0.11570 0.11876 0.12352 0.12838 0.13389 0.14005 0.14281 0.14681 0.15229 0.15682 0.15891 0.16708 0.16899 0.17308 0.18071 0.18296 0.18433 0.18644 0.19480 0.20134 0.20295 0.21109 0.21692 0.22359 0.23165 0.24366 0.24486 0.24991 0.25670 0.26859 0.27356 0.27551 0.28899 0.29539 0.29846 0.30585 0.30967 0.31634 0.31877 0.32325 0.33179 0.33617 0.34312 0.34690 0.35340 0.35971 0.36575 0.37183 0.37691 0.37840 0.38963 0.39374 0.39527 0.39961 0.40753 0.41633 0.41812 0.43111 0.44301 0.44672 0.44847 0.46070 0.47809 0.48080 0.49746 0.50144 0.50894 0.51882 0.52469 0.54431 0.55208 0.55784 0.56423 0.57011 0.57226 0.59745 0.60255 0.61046 0.62078 0.62947 0.64265 0.65814 0.67766 0.68472 0.69271 0.70014 0.71909 0.73943 0.74493 0.76121 0.79187 0.81866 0.82382 0.82757 0.85737 0.87214 0.88727 0.89609 0.92271 0.92710 0.94228 0.95089 0.95385 0.96283 0.97844 0.99045 1.00728 1.01937 1.02946 1.04653 1.05777 1.07243 1.08212 1.09376 1.10857 1.11269 1.13418 1.14765 1.15851 1.16179 1.18526 1.19674 1.20446 1.23457 1.24437 1.26436 1.27790 1.32397 1.34097 1.37289 1.38881 1.39611 1.45684 1.47867 1.53899 1.54351 1.57025 1.62379 1.76289 22.30934 22.46613 22.51407 22.56100 22.57161 22.58623 22.60659 22.62860 22.63336 22.68052 22.69016 22.69671 22.71110 22.71870 22.72979 22.77775 22.80458 31.35509 31.55072 41.45604 41.56503 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 O O N N 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 -0.212797 -0.214377 -0.066588 0.017050 0.210734 -0.163338 -0.171185 -0.501903 0.293935 -0.509034 -0.612642 -0.519669 -0.423070 0.302293 -0.238379 -0.206455 -0.538592 -0.634763 -0.366991 0.372067 -0.419020 0.242802 0.221407 0.247557 0.208675 0.232899 0.206555 0.235872 0.242525 0.256422 0.209447 0.218675 0.204631 0.203574 0.204322 0.294989 0.188308 0.222353 0.229732 0.245704 0.286274 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 O O N N C C C C C C C C C C C C C C C C C -0.212797 -0.214377 -0.066588 0.017050 0.210734 0.079465 0.050222 -0.045671 0.293935 -0.069580 -0.134244 -0.053801 0.000236 0.302293 -0.034805 -0.002134 -0.243603 0.005629 -0.121286 0.372067 -0.132746 0.00000 -2.28675254e+00 -1.12902794e+00 -4.60368343e-01 2.75042235e+02 8.91890516e+00 2.03654730e+02 6.89962636e+00 1.72157764e+01 1.35491483e+02 -2.7328 -0.0003 0.0007 0.0008 9.4210 12.8245 45.8525 49.4685 89.2190 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.7757 49.4683 89.2119 100.5807 125.5175 138.1688 167.5419 182.3854 226.8558 242.9769 256.7623 276.6580 283.1594 296.9428 320.1752 351.8357 361.5212 385.9746 392.2703 406.3729 432.1206 453.3127 502.3775 508.6102 538.9607 556.1282 587.4614 614.3004 628.0361 664.4449 678.8210 686.2171 701.8756 720.9535 738.4635 762.0157 794.8460 828.8802 838.3542 848.6706 882.9828 917.3295 927.1630 939.0017 947.3855 962.8495 975.1440 985.4184 986.1717 992.1136 1006.2810 1045.5538 1065.1986 1073.9322 1080.3590 1092.2431 1111.7236 1115.5622 1119.3057 1131.4977 1151.8411 1167.4664 1180.5040 1188.3290 1195.1262 1203.3436 1212.1188 1223.8012 1231.8485 1239.8065 1264.8018 1278.2728 1283.5803 1303.4355 1317.2261 1329.0153 1332.2267 1343.8021 1353.3521 1358.5313 1363.2088 1375.4386 1379.0777 1393.6414 1417.5158 1433.5712 1441.2087 1453.8172 1458.4758 1464.3243 1472.7313 1480.0184 1482.7337 1497.1548 1585.1332 1607.3777 1682.5431 2855.4154 2865.5898 2949.8182 2954.0266 2960.7465 2969.4722 2986.4798 2991.3525 2997.4127 3002.2110 3008.8064 3012.6972 3013.3716 3057.5729 3068.8720 3095.2238 3126.7850 3128.4193 3178.2613 3184.9836 5.0854 10.5969 4.3725 3.3014 5.5188 2.7946 3.1945 3.5150 1.6083 2.0647 2.3741 4.2389 2.8476 2.5776 3.0361 3.8538 3.6532 2.8881 2.3497 3.4724 4.0451 3.0000 3.5508 4.6657 4.1660 4.8815 4.4130 5.8000 2.6305 2.0685 5.0410 1.9823 5.6221 3.5961 4.7468 3.0568 3.3901 2.1782 2.0837 2.1215 2.1643 3.4250 1.7827 1.7064 2.5178 1.7983 1.3473 1.6476 1.7979 2.2557 2.4469 2.0782 2.1864 1.7755 2.1412 2.0714 2.1148 2.3476 1.5260 2.1854 1.6072 1.4711 1.1938 1.8851 1.2351 1.8980 4.4294 1.6711 1.7478 1.5825 1.6398 1.6594 1.4067 1.6113 1.3560 1.6816 1.5127 1.6468 1.5098 1.5433 5.3109 1.5430 1.5702 5.7334 3.8115 1.1752 1.1440 1.0944 1.1053 1.0698 1.1127 1.6105 1.3449 1.0643 7.7416 7.1932 6.3745 1.0639 1.0633 1.0606 1.0599 1.0642 1.0843 1.0837 1.0664 1.0952 1.0973 1.0728 1.0913 1.0907 1.1011 1.1006 1.0838 1.0994 1.0903 1.0905 1.0948 0.0063 0.0153 0.0205 0.0197 0.0512 0.0314 0.0528 0.0689 0.0488 0.0718 0.0922 0.1912 0.1345 0.1339 0.1834 0.2811 0.2813 0.2535 0.2130 0.3379 0.4450 0.3632 0.5280 0.7111 0.7130 0.8895 0.8973 1.2895 0.6113 0.5381 1.3686 0.5500 1.6318 1.1013 1.5251 1.0458 1.2619 0.8817 0.8629 0.9003 0.9942 1.6981 0.9029 0.8865 1.3314 0.9823 0.7548 0.9426 1.0302 1.3081 1.4598 1.3386 1.4617 1.2065 1.4725 1.4560 1.5400 1.7213 1.1264 1.6485 1.2564 1.1814 0.9802 1.5684 1.0394 1.6193 3.8343 1.4746 1.5626 1.4332 1.5455 1.5976 1.3656 1.6129 1.3862 1.7500 1.5818 1.7521 1.6293 1.6782 5.8149 1.7199 1.7594 6.5609 4.5123 1.4229 1.4000 1.3629 1.3853 1.3515 1.4219 2.0785 1.7420 1.4055 11.4607 10.9499 10.6324 5.1106 5.1445 5.4373 5.4495 5.4965 5.6333 5.6950 5.6223 5.7972 5.8272 5.7221 5.8360 5.8354 6.0650 6.1074 6.1175 6.3326 6.2872 6.4903 6.5430 1.3848 0.0261 0.4590 0.8839 1.0599 1.1461 0.2428 0.7049 0.0911 0.5553 3.7056 2.2699 2.4506 1.2777 0.9148 1.7591 0.8702 2.0694 0.7135 1.5682 0.6153 6.1991 0.9780 0.9954 3.4024 1.0372 2.7691 3.6475 11.0807 23.5444 3.6548 39.7250 10.2299 4.0407 6.6386 9.0761 1.9464 11.8036 15.5287 3.0377 1.6371 4.7678 2.5139 16.0717 7.1024 6.5892 3.8561 2.7409 6.3604 8.8325 12.0903 4.5395 8.4224 15.3126 2.8955 10.0404 16.0604 4.3130 10.4630 1.8274 54.4421 4.7250 20.6544 27.9321 15.6540 2.8453 356.0833 24.4964 54.1095 3.6320 11.1976 7.7874 3.1537 12.3758 4.7893 4.6923 7.4238 1.4763 2.4124 14.2789 94.2651 8.6419 0.4435 1.9504 26.5465 4.5688 21.5623 10.9113 5.9510 15.1649 7.2774 22.5252 16.2765 7.5009 26.9631 15.8845 6.8960 63.5349 159.9510 27.1396 23.0228 11.2421 19.7374 56.6456 8.7521 12.9617 55.5595 60.0689 46.8962 20.9444 31.1895 30.0820 7.5355 74.7626 10.3364 1.0800 1.8929 8 8 7 7 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 -0.04 -0.08 0.12 -0.03 -0.11 0.21 0.11 -0.01 0.07 -0.03 -0.07 0.11 -0.01 0.04 -0.07 -0.06 0.00 0.01 -0.01 0.00 0.03 0.07 0.07 -0.04 -0.02 0.03 -0.09 -0.03 0.03 -0.14 -0.03 0.04 -0.09 -0.06 -0.02 0.09 0.13 0.06 0.01 -0.02 0.04 -0.12 -0.05 0.01 -0.09 -0.06 -0.01 0.02 -0.02 0.00 -0.04 0.22 -0.04 0.12 -0.03 0.04 -0.13 -0.03 -0.01 -0.02 -0.03 0.01 -0.08 -0.13 0.00 -0.02 -0.06 -0.02 0.10 0.06 0.05 -0.02 0.09 0.12 -0.09 -0.08 0.00 -0.18 0.02 0.07 -0.19 0.01 0.02 -0.14 -0.10 0.10 -0.09 0.02 0.00 0.15 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