Gaussian 09 GINC-KIMIK2023 CBGUSER 000049069 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.18679999999983 0 1 AuxInfo=1/0/N:12,11,20,21,9,13,7,18,19,8,10,14,6,5,16,17,15,4,3,2,1/CRV:3.3,4.3,8.3,9.3,15.3,16.3,17.3,20.1/rA:46OO1ONCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7s8;s4;s5;s6;s10;s1s13;s1s2;s15;s3s16;s16;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23648.inp" -scrdir="/scratch/" chk=000049069.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000049069 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 14 15 15 17 46 5 8 10 6 11 22 7 12 23 9 24 25 9 26 27 28 29 13 30 31 32 33 34 35 36 37 14 38 39 40 41 16 17 18 19 20 42 21 43 21 44 45 1.4209 1.373 1.2268 1.3629 0.9726 1.4833 1.4742 1.4658 1.5561 1.5374 1.1001 1.5357 1.5355 1.0986 1.523 1.0977 1.0962 1.5268 1.0926 1.0982 1.0967 1.0963 1.5253 1.0975 1.0945 1.0952 1.0949 1.0957 1.0946 1.0955 1.0943 1.5226 1.0931 1.0988 1.0965 1.0956 1.4636 1.3913 1.3912 1.3949 1.3949 1.0867 1.3948 1.0868 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 5 5 8 4 4 4 6 6 11 5 5 5 7 7 12 6 6 6 9 9 24 4 4 4 9 9 26 7 7 7 8 8 28 4 4 4 13 13 30 5 5 5 32 32 33 6 6 6 35 35 36 10 10 10 14 14 38 1 1 1 13 13 40 1 1 2 15 15 17 3 3 16 16 16 20 17 17 21 18 18 21 19 19 20 1 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 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 46 8 10 10 6 11 22 11 22 22 7 12 23 12 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 13 40 41 40 41 41 2 16 16 17 18 18 16 19 19 20 42 42 21 43 43 21 44 44 20 45 45 116.3616 109.0691 110.8586 112.7815 109.0561 110.8497 112.9945 108.6042 110.25 107.2846 106.5932 109.9655 113.5809 108.2263 110.7254 107.1165 106.9471 111.4746 108.947 110.7936 108.9321 110.0035 106.5427 112.1908 112.3695 110.7121 104.4365 109.4758 107.3675 111.2174 110.0356 109.4341 109.8375 109.6092 106.5958 110.309 111.1718 111.3544 109.6436 107.4843 106.7459 111.8374 111.4745 110.7452 108.1099 107.9552 106.4951 111.0204 110.6337 112.2777 106.9964 107.7869 107.9113 111.5323 113.7651 106.7124 111.2854 108.006 105.0608 108.8643 108.8096 110.2975 108.705 111.8575 108.2459 123.716 111.2579 125.0262 120.6209 118.859 120.5201 121.1434 119.1262 119.7304 119.7404 122.0378 118.2159 120.0094 120.794 119.1966 120.0033 120.0154 119.981 119.9964 120.0157 119.9878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 46 46 8 8 8 10 10 10 5 5 5 10 10 10 5 5 5 8 8 8 4 4 4 11 11 11 22 22 22 4 4 4 6 6 6 22 22 22 5 5 5 12 12 12 23 23 23 5 5 5 7 7 7 23 23 23 6 6 6 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 30 30 30 31 31 31 10 10 10 38 38 38 39 39 39 1 1 2 2 15 15 18 18 15 15 17 17 3 3 16 16 16 16 42 42 17 17 43 43 18 18 44 44 1 1 1 1 1 3 3 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 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 14 14 14 15 15 17 17 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 13 40 41 2 16 16 19 6 11 22 6 11 22 9 26 27 9 26 27 13 30 31 13 30 31 7 12 23 7 12 23 7 12 23 32 33 34 32 33 34 32 33 34 9 24 25 9 24 25 9 24 25 35 36 37 35 36 37 35 36 37 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 14 38 39 14 38 39 14 38 39 1 40 41 1 40 41 1 40 41 17 18 17 18 3 19 3 19 20 42 20 42 21 43 21 43 21 44 21 44 20 45 20 45 19 45 19 45 179.9997 -61.68 56.9166 0.0042 -179.962 -179.9736 -0.0344 59.2873 -176.3826 -58.3369 -178.0983 -53.7682 64.2775 -58.6571 -175.9818 63.9716 176.5915 59.2667 -60.7798 174.937 -63.2103 55.6836 -61.4451 60.4076 179.3015 -56.3781 68.33 -173.0772 177.744 -57.5478 61.0449 62.0489 -173.2429 -54.6501 -48.2174 72.9471 -168.6758 76.4398 -162.3957 -44.0186 -167.4317 -46.2672 72.1099 52.8539 -67.3895 175.7143 -73.4831 166.2735 49.3773 170.2455 50.0021 -66.8941 65.628 -175.7315 -55.1079 -170.0738 -51.4333 69.1903 -53.6975 64.9431 -174.4333 -52.1668 69.7748 -173.414 68.0853 -169.973 -53.1618 -175.4782 -53.5365 63.2746 54.9132 -67.1435 176.0579 176.8804 54.8237 -61.9749 -68.4125 169.5308 52.7321 -59.0986 67.7815 -176.8368 178.1493 -54.9706 60.4112 62.4794 -170.6406 -55.2588 -60.6374 -179.0235 61.506 171.1445 52.7584 -66.7121 56.3188 -62.0673 178.4622 -150.1003 29.9635 29.934 -150.0022 -0.0063 -179.9451 179.9289 -0.0099 179.9416 0.8359 0.0053 -179.1003 -179.9268 0.0373 0.0133 179.9774 -0.004 -179.7891 179.1356 -0.6495 -0.012 179.9269 -179.9767 -0.0378 0.0074 -179.9316 179.7926 -0.1464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 276 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= 15576 NPrTT= 78331 LenC2= 13596 LenP2D= 42593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.76D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00289 0.00300 0.00313 0.00468 0.00543 0.00568 0.00655 0.01059 0.01158 0.01555 0.01872 0.02077 0.02119 0.02151 0.02157 0.02158 0.02160 0.02163 0.02179 0.02186 0.02204 0.02422 0.02981 0.03746 0.03924 0.04157 0.04329 0.04440 0.04560 0.04784 0.04868 0.04932 0.05073 0.05129 0.05312 0.05428 0.05459 0.05509 0.05584 0.05665 0.05704 0.05975 0.06243 0.06587 0.07350 0.07966 0.08099 0.08464 0.09297 0.09369 0.09519 0.10917 0.11321 0.12246 0.12471 0.12866 0.13506 0.14446 0.15341 0.15940 0.15998 0.16000 0.16003 0.16005 0.16005 0.16020 0.16076 0.16132 0.16288 0.17095 0.17680 0.19919 0.21000 0.21666 0.21984 0.22295 0.22528 0.23629 0.24221 0.24752 0.24920 0.25454 0.26118 0.26477 0.26894 0.28113 0.28883 0.28991 0.29194 0.29566 0.30302 0.31019 0.32426 0.33407 0.33782 0.33851 0.33905 0.33926 0.34009 0.34076 0.34103 0.34106 0.34134 0.34144 0.34179 0.34211 0.34233 0.34267 0.34296 0.34369 0.34458 0.34652 0.34788 0.35133 0.35202 0.35266 0.35349 0.35409 0.37047 0.37135 0.40249 0.42376 0.42870 0.46096 0.46546 0.47062 0.48496 0.50585 0.52145 0.52991 0.92141 RFO step: Lambda=-1.52816207D-08. 1 2 0.00182356 0.00000084 0.00000031 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 2.82233 2.66309 2.36703 2.63799 1.87324 2.83434 2.81133 2.80732 2.95522 2.91829 2.12661 2.93305 2.92411 2.09919 2.91711 2.09865 2.09234 2.91020 2.08769 2.12398 2.08979 2.09270 2.92549 2.11665 2.07953 2.08731 2.08688 2.08892 2.08795 2.09059 2.08556 2.88737 2.09282 2.09225 2.08744 2.08695 2.82173 2.69905 2.68822 2.68195 2.65994 2.06533 2.66060 2.07536 2.67417 2.06797 2.07010 2.01341 1.92430 1.93170 2.01420 1.94165 1.91279 1.96996 1.90571 1.93596 1.85379 1.88152 1.91361 1.96778 1.85450 1.95570 1.87994 1.88724 1.94034 1.90240 1.92175 1.89901 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0.00071 0.00065 0.00079 0.00073 -0.00005 -0.00012 0.00001 -0.00006 0.00007 0.00007 0.00002 0.00002 -0.00001 0.00000 0.00005 0.00007 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00005 -0.00001 -0.00003 2.82244 2.66299 2.36703 2.63794 1.87322 2.83438 2.81136 2.80741 2.95519 2.91828 2.12660 2.93303 2.92412 2.09920 2.91712 2.09865 2.09234 2.91020 2.08769 2.12397 2.08980 2.09271 2.92550 2.11662 2.07954 2.08731 2.08689 2.08892 2.08795 2.09059 2.08556 2.88737 2.09282 2.09226 2.08743 2.08695 2.82180 2.69902 2.68819 2.68199 2.65996 2.06533 2.66060 2.07537 2.67418 2.06797 2.07010 2.01344 1.92434 1.93163 2.01422 1.94152 1.91272 1.96993 1.90572 1.93603 1.85380 1.88153 1.91359 1.96774 1.85451 1.95569 1.87998 1.88725 1.94034 1.90243 1.92173 1.89903 1.93183 1.86663 1.95145 1.89949 1.92712 1.91406 1.90335 1.86642 1.92263 1.92498 1.92769 1.90483 1.90931 1.87361 1.96717 1.94879 1.90152 1.90240 1.87063 1.86915 1.93831 1.96578 1.90785 1.89268 1.88699 1.86942 1.94789 1.92883 1.93676 1.87713 1.87787 1.89306 1.97222 1.93435 1.89928 1.88059 1.91187 1.86231 1.86942 1.89224 1.89064 1.96465 1.93740 1.90726 2.12935 1.93167 2.22209 2.12764 2.09518 2.06013 2.07904 2.10703 2.09696 2.12672 2.05275 2.10372 2.10437 2.08431 2.09451 2.08363 2.09797 2.10159 2.09450 2.08722 2.10146 -3.05222 -0.92789 1.13998 0.03858 -3.09127 3.12379 0.00065 1.06605 -3.05006 -0.95779 -2.99290 -0.82582 1.26644 -1.05581 3.11031 1.06670 2.96381 0.84675 -1.19686 2.73562 -1.39928 0.66163 -1.32831 0.81998 2.88089 -1.01440 1.17743 -3.04146 3.08204 -1.00931 1.05499 1.04212 -3.04924 -0.98494 -0.79012 1.33666 -2.87070 1.36410 -2.79230 -0.71647 -2.89625 -0.76947 1.30636 0.95653 -1.13673 3.10396 -1.24218 2.94774 0.90524 2.96741 0.87415 -1.16835 1.15123 -3.04390 -0.94310 -2.96309 -0.87503 1.22576 -0.89380 1.19426 -2.98813 -0.92951 1.17429 -3.04064 1.16577 -3.01362 -0.94537 -3.07112 -0.96732 1.10093 0.97538 -1.14048 3.09749 3.08400 0.96813 -1.07709 -1.16078 3.00654 0.96133 -1.05102 1.06177 3.10442 3.05822 -1.11217 0.93049 1.04089 -3.12951 -1.08685 -1.14814 3.05686 0.91261 2.99203 0.91385 -1.23040 0.97250 -1.10568 3.03326 -2.88682 0.27815 0.26729 -2.85093 0.04964 -3.11029 -3.11487 0.00838 3.10778 -0.03132 -0.01134 3.13275 3.12291 -0.01718 -0.00005 -3.14014 0.00575 -3.13463 -3.13840 0.00440 -0.00576 3.13771 3.13432 -0.00538 0.00296 -3.14053 -3.13984 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.006213 0.001823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.209529e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 14 15 15 17 46 5 8 10 6 11 22 7 12 23 9 24 25 9 26 27 28 29 13 30 31 32 33 34 35 36 37 14 38 39 40 41 16 17 18 19 20 42 21 43 21 44 45 1.4935 1.4092 1.2526 1.396 0.9913 1.4999 1.4877 1.4856 1.5638 1.5443 1.1254 1.5521 1.5474 1.1108 1.5437 1.1106 1.1072 1.54 1.1048 1.124 1.1059 1.1074 1.5481 1.1201 1.1004 1.1046 1.1043 1.1054 1.1049 1.1063 1.1036 1.5279 1.1075 1.1072 1.1046 1.1044 1.4932 1.4283 1.4225 1.4192 1.4076 1.0929 1.4079 1.0982 1.4151 1.0943 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 5 5 8 4 4 4 6 6 11 5 5 5 7 7 12 6 6 6 9 9 24 4 4 4 9 9 26 7 7 7 8 8 28 4 4 4 13 13 30 5 5 5 32 32 33 6 6 6 35 35 36 10 10 10 14 14 38 1 1 1 13 13 40 1 1 2 15 15 17 3 3 16 16 16 20 17 17 21 18 18 21 19 19 20 1 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 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 46 8 10 10 6 11 22 11 22 22 7 12 23 12 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 13 40 41 40 41 41 2 16 16 17 18 18 16 19 19 20 42 42 21 43 43 21 44 44 20 45 45 115.3601 110.254 110.6785 115.4052 111.2482 109.5947 112.8705 109.1893 110.9223 106.2142 107.8033 109.6415 112.7455 106.2551 112.0532 107.7127 108.1307 111.173 108.9996 110.1081 108.8053 110.687 106.9504 111.8094 108.8323 110.4174 109.6682 109.0538 106.9371 110.1585 110.2928 110.4486 109.1391 109.3956 107.35 112.7184 111.6604 108.9443 108.9964 107.1763 107.0935 111.054 112.6339 109.3107 108.4444 108.1156 107.11 111.6077 110.5139 110.9683 107.5509 107.5931 108.4643 113.001 110.8353 108.8144 107.7511 109.5421 106.7014 107.1119 108.4224 108.3239 112.5654 111.0026 109.2757 121.9997 110.6768 127.3196 121.9064 120.0455 118.035 119.1199 120.7224 120.1493 121.8518 117.6108 120.5372 120.5704 119.4223 120.0073 119.3841 120.2043 120.4115 120.0061 119.5889 120.4049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 14 14 46 46 8 8 8 10 10 10 5 5 5 10 10 10 5 5 5 8 8 8 4 4 4 11 11 11 22 22 22 4 4 4 6 6 6 22 22 22 5 5 5 12 12 12 23 23 23 5 5 5 7 7 7 23 23 23 6 6 6 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 30 30 30 31 31 31 10 10 10 38 38 38 39 39 39 1 1 2 2 15 15 18 18 15 15 17 17 3 3 16 16 16 16 42 42 17 17 43 43 18 18 44 1 1 1 1 1 3 3 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 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 14 14 14 15 15 17 17 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 13 40 41 2 16 16 19 6 11 22 6 11 22 9 26 27 9 26 27 13 30 31 13 30 31 7 12 23 7 12 23 7 12 23 32 33 34 32 33 34 32 33 34 9 24 25 9 24 25 9 24 25 35 36 37 35 36 37 35 36 37 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 14 38 39 14 38 39 14 38 39 1 40 41 1 40 41 1 40 41 17 18 17 18 3 19 3 19 20 42 20 42 21 43 21 43 21 44 21 44 20 45 20 45 19 45 19 -174.8922 -53.1736 65.3059 2.2248 -177.1073 178.9714 0.0241 61.0709 -174.766 -54.8876 -171.477 -47.3139 72.5645 -60.4896 178.2115 61.1216 169.8102 48.5112 -68.5787 156.7526 -80.1557 37.9237 -76.0817 47.01 165.0893 -58.1117 67.4734 -174.2508 176.5955 -57.8195 60.4564 59.7193 -174.6957 -56.4199 -45.2808 76.5768 -164.4852 78.1502 -159.9922 -41.0542 -165.9535 -44.0959 74.8422 54.8033 -65.1287 177.8439 -71.1776 168.8904 51.863 170.0165 50.0844 -66.943 65.9903 -174.3727 -54.0063 -169.74 -50.103 70.2635 -51.1812 68.4559 -171.1777 -53.2621 67.2761 -174.2214 66.7853 -172.6765 -54.174 -175.9696 -55.4314 63.0711 55.8886 -65.3409 177.4763 176.7028 55.4733 -61.7094 -66.5053 172.2651 55.0824 -60.172 60.8883 177.9218 175.2634 -63.6763 53.3572 59.6827 -179.2571 -62.2236 -65.7578 175.1638 52.3125 171.449 52.3706 -70.4807 55.7387 -63.3397 173.809 -165.4429 15.8997 15.2693 -163.3882 2.8468 -178.1998 -178.4699 0.4835 178.0582 -1.799 -0.6505 179.4922 178.9305 -0.9845 -0.0059 -179.9209 0.3282 -179.6018 -179.8187 0.2513 -0.3295 179.7774 179.5851 -0.308 0.1713 -179.9365 -179.8989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.18679999999983 AuxInfo=1/0/N:12,11,20,21,9,13,7,18,19,8,10,14,6,5,16,17,15,4,3,2,1/CRV:3.3,4.3,8.3,9.3,15.3,16.3,17.3,20.1/rA:46OO1ONCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7s8;s4;s5;s6;s10;s1s13;s1s2;s15;s3s16;s16;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.293464 0.000000 4.100005 2.750351 0.000000 3.470937 4.933320 7.301653 0.000000 4.493151 5.943261 8.116212 1.483334 0.000000 5.477642 6.452133 8.727948 2.502977 1.556123 0.000000 6.174807 7.038077 9.547037 2.931390 2.532141 1.535670 0.000000 4.460445 5.675314 8.248395 1.474204 2.435322 2.920706 2.516684 0.000000 5.453440 6.214985 8.871571 2.490913 2.921082 2.527881 1.522984 1.526805 0.000000 2.900214 4.871908 6.980377 1.465751 2.456111 3.828069 4.306533 2.394303 3.771771 0.000000 4.337315 5.865829 7.618584 2.519058 1.537417 2.537967 3.892318 3.820756 4.370224 2.932355 0.000000 5.249452 5.718947 7.898788 3.121265 2.586697 1.535493 2.526850 3.709106 3.140940 4.445383 3.030856 0.000000 2.395075 4.194821 6.366380 2.454987 3.796923 4.952111 5.187194 2.866232 4.241937 1.525309 4.315708 5.328444 0.000000 1.420916 2.696745 5.041115 2.935804 4.274367 5.163936 5.516147 3.503956 4.524965 2.519864 4.610204 5.087926 1.522611 0.000000 1.372982 1.226787 2.843226 4.477197 5.390940 6.132448 6.891181 5.450424 6.198463 4.177197 5.104838 5.564899 3.674137 2.374154 0.000000 2.341906 2.389227 2.398908 5.369331 6.011123 6.806769 7.791083 6.541261 7.306424 4.965986 5.350863 6.192651 4.722484 3.657730 1.463643 0.000000 3.585586 2.938000 1.362947 6.720804 7.369172 8.082133 9.058932 7.841905 8.543889 6.329587 6.675227 7.336134 5.960392 4.797939 2.480408 1.391297 0.000000 2.711612 3.560262 3.667219 5.148007 5.505423 6.422289 7.580773 6.491458 7.321122 4.668426 4.561877 5.963404 4.813233 4.108541 2.458349 1.391249 2.416045 0.000000 4.706599 4.311174 2.377865 7.699735 8.169392 8.906597 10.017161 8.927570 9.643355 7.258674 7.259943 8.160534 7.051361 6.021562 3.755804 2.409663 1.394934 2.789633 0.000000 4.080360 4.757056 4.152641 6.373412 6.538044 7.433313 8.703393 7.768314 8.578835 5.866927 5.381542 6.952606 6.112622 5.488162 3.741309 2.409712 2.789803 1.394897 2.415824 0.000000 4.903994 5.058173 3.653450 7.550638 7.807704 8.619415 9.858299 8.895375 9.658864 7.061721 6.701390 7.990875 7.116289 6.309489 4.246043 2.782514 2.416114 2.415971 1.394823 1.394780 0.000000 5.234791 6.874351 9.029814 2.109874 1.100060 2.156126 2.749660 2.653805 3.251597 2.731143 2.130667 3.500817 4.147774 4.939611 6.266978 6.869607 8.249445 6.279702 9.014030 7.255109 8.575851 0.000000 6.356932 7.390528 9.530156 3.431559 2.167415 1.098552 2.134978 3.867153 3.447243 4.613589 2.761497 2.132589 5.874002 6.161255 7.001194 7.528730 8.793513 6.992908 9.501673 7.865034 9.085619 2.425166 0.000000 6.796971 7.890865 10.382621 3.365310 2.814692 2.158215 1.097697 2.813165 2.146912 4.546689 4.200096 3.459596 5.529096 6.115641 7.650534 8.520809 9.835492 8.208116 10.760803 9.296953 10.518720 2.581293 2.384736 0.000000 6.968893 7.564135 10.074030 3.917243 3.494510 2.180642 1.096212 3.466282 2.159483 5.337616 4.708593 2.699699 6.138110 6.310850 7.542798 8.445501 9.649435 8.295936 10.609158 9.395031 10.494360 3.768395 2.522345 1.758368 0.000000 4.252131 5.294976 7.926765 2.143128 3.403503 3.894828 3.414592 1.092581 2.087255 2.668275 4.653693 4.435247 2.505762 3.045249 5.209509 6.447896 7.675772 6.603548 8.857367 7.946299 8.975889 3.681556 4.896990 3.771189 4.228511 0.000000 5.178990 6.622172 9.122863 2.127080 2.728122 3.355516 2.824850 1.098193 2.157598 2.658226 4.133282 4.454939 3.272326 4.255975 6.295469 7.318818 8.652722 7.147332 9.687541 8.370504 9.562800 2.478879 4.096957 2.678664 3.825539 1.765242 0.000000 5.180895 5.551641 8.233421 2.804352 3.388900 2.853394 2.160265 2.161107 1.096712 4.108601 4.644608 2.889999 4.363777 4.268285 5.710938 6.870119 8.017218 7.045093 9.162545 8.325299 9.298901 3.988919 3.853201 3.054682 2.455791 2.375071 3.060665 0.000000 6.303988 7.002685 9.712602 3.428193 3.890611 3.471124 2.152318 2.157905 1.096318 4.549490 5.388636 4.130885 4.853056 5.231703 7.069417 8.252360 9.467479 8.329101 10.612998 9.611339 10.677464 4.019484 4.257767 2.427928 2.508401 2.419844 2.440313 1.758271 0.000000 3.880302 5.929200 7.964907 2.124842 2.755476 4.193199 4.529608 2.659385 4.103291 1.097510 3.317837 5.103713 2.157920 3.466783 5.203397 5.917629 7.275585 5.503726 8.137420 6.601281 7.844758 2.572928 4.831311 4.502859 5.616117 3.026242 2.449157 4.676185 4.729520 0.000000 2.550578 4.686025 6.468742 2.124777 2.699017 4.138125 4.937287 3.364989 4.604777 1.094494 2.547661 4.586113 2.127825 2.748076 3.778392 4.276977 5.653458 3.761535 6.445484 4.871736 6.118121 3.081466 4.806189 5.225183 5.933631 3.687249 3.666029 4.839122 5.482720 1.759163 0.000000 3.711451 5.003107 6.644417 2.723985 2.194515 2.938769 4.325666 4.132272 4.625283 3.126803 1.095242 2.868892 4.256725 4.190056 4.256548 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6.373556 7.141487 5.460134 1.776817 0.000000 2.119788 2.581231 5.099976 4.040395 5.303629 6.048658 6.489305 4.656400 5.493180 3.536236 5.454666 5.655317 2.202294 1.104623 2.665321 4.070442 5.100445 4.765150 6.417840 6.151242 6.862809 6.100133 7.043742 7.186902 7.200245 4.101736 5.513778 5.016778 6.196719 4.369900 3.807436 4.786136 5.634406 6.461962 5.859783 6.464522 4.676976 2.465941 2.562519 0.000000 2.118326 2.773093 5.439924 2.679931 3.784675 4.325812 4.875206 3.482853 4.087608 2.773337 4.037589 3.854001 2.182603 1.104366 2.753154 4.091472 5.257342 4.583098 6.506815 5.970964 6.807824 4.722263 5.322808 5.662888 5.542682 3.284852 4.471674 3.576476 4.963649 3.821067 3.059409 3.372448 4.488620 4.963708 4.108987 4.682225 2.889661 2.561771 3.090859 1.801454 0.000000 2.320423 3.928436 4.588528 4.603983 4.738575 5.860103 7.094512 6.033367 6.998221 3.869633 3.632475 5.693557 4.080350 3.694941 2.696475 2.158527 3.425045 1.092925 3.902659 2.176938 3.433489 5.381930 6.289461 7.541580 7.923027 6.248795 6.505960 6.918627 8.014802 4.588678 2.883935 2.979715 3.264709 4.322204 5.175242 6.742757 5.394631 5.179049 4.027901 4.428541 4.102945 0.000000 5.829998 5.129318 2.683026 9.034489 9.180460 9.815282 11.135960 10.407613 11.038163 8.550450 8.002090 8.990974 8.240133 7.154422 4.730930 3.459006 2.179833 3.908083 1.098234 3.440700 2.175996 10.037503 10.181594 11.840125 11.679469 10.478146 11.130162 10.576522 12.084064 9.420192 7.735131 7.053776 7.952513 8.327393 8.203225 9.731318 8.614158 9.182794 8.150306 7.257462 7.413248 5.000853 0.000000 4.747788 5.846400 5.327523 6.868626 6.643763 7.678421 9.072100 8.328333 9.234906 6.182559 5.236868 7.513477 6.540638 6.184554 4.699777 3.460890 3.931749 2.174550 3.438643 1.094322 2.183548 7.134097 7.818304 9.426139 9.845037 8.659544 8.677711 9.208675 10.277599 6.725996 5.107337 4.757159 4.711338 5.506390 6.746804 8.489498 7.444608 7.647251 6.344949 6.829202 6.555693 2.513436 4.347632 0.000000 6.072298 6.286824 4.613212 8.806054 8.673904 9.492804 10.923488 10.271421 11.039638 8.213488 7.280625 8.985305 8.277727 7.553283 5.440715 3.948157 3.443985 3.433800 2.169189 2.184412 1.095450 9.329141 9.662405 11.434572 11.571608 10.512960 10.785287 10.811798 12.112099 8.905443 7.211455 6.570783 6.977536 7.471542 8.113618 9.835803 8.832718 9.346180 8.092589 7.947696 7.877878 4.346784 2.498077 2.523478 0.000000 5.229226 3.732407 0.991275 8.558730 8.987744 9.481512 10.611622 9.763826 10.278976 8.184211 8.109306 8.478025 7.557491 6.233138 3.882040 3.266089 1.972161 4.415404 2.481190 4.672043 3.882568 9.964811 10.046722 11.445929 11.080553 9.663148 10.634918 9.642534 11.251854 9.155527 7.608710 7.047280 8.254517 8.590139 7.876270 9.126749 7.876836 8.319527 7.584885 6.060421 6.419091 5.372200 2.284977 5.749846 4.585600 0.000000 0.5648393 0.1409449 0.1334852 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= 250 250 250 250 250 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 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= 15576 NPrTT= 78331 LenC2= 13493 LenP2D= 42124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.12D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 248 249 249 249 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -941.489428483438 -941.655044389968 -0.165615906530 -941.799501979607 -0.144457589639 -940.424663877315 1.374838102292 -941.814407752552 -1.389743875237 -941.963447451338 -0.149039698785 -941.966999719054 -0.003552267716 -941.967748402596 -0.000748683542 -941.967931535539 -0.000183132943 -941.967937596553 -0.000006061015 -941.968016312833 -0.000078716280 -941.968015982813 0.000000330020 -941.968016871532 -0.000000888719 -941.968017062176 -0.000000190644 -941.968017158883 -0.000000096707 -941.968017161440 -0.000000002557 -941.968017161553 -0.000000000113 -941.968017161573 -0.000000000020 -941.968017162 18 9.386073659449e+02 -5.675200993127e+03 2.055435793443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753637. IVT= 224562 IEndB= 224562 NGot= 939524096 MDV= 363660120 LenX= 363660120 LenY= 363592079 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.28048776e-01 -7.05109815e-01 8.43502840e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 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 1 1 1 1 1 0.007282131 -0.019931936 0.018559686 -0.007190859 0.026985499 -0.030853146 -0.010263867 0.023046278 -0.008313755 0.001473092 -0.001325563 -0.005537779 0.004109351 -0.008568018 -0.012379898 -0.000002904 0.004484303 -0.003970718 -0.003010108 -0.001557178 0.001209552 -0.004035946 0.001756222 -0.017241483 -0.002714545 -0.002009912 -0.002396036 0.003493018 0.004710252 -0.003787614 0.001955796 0.002788549 0.003533925 0.003441210 -0.001440388 0.000672388 0.014587200 -0.005125835 0.011032269 -0.023991732 0.028236125 -0.000718400 0.009473774 -0.012263621 0.006948638 -0.018869289 0.009633722 0.003461380 0.011989071 -0.009065753 -0.002401960 0.000919959 -0.016903365 0.009509520 0.009668417 -0.010910598 0.003487290 -0.005808802 -0.011625750 0.007251595 0.008942586 -0.004643377 0.000592974 -0.012279671 -0.001774847 0.010239450 -0.001513223 -0.007054745 0.004301219 -0.005958841 -0.000829698 0.006070712 -0.002801752 -0.002792319 -0.006254984 0.008011306 0.004241523 0.004854258 -0.009603969 -0.000900972 0.012162405 0.004967191 0.001390047 -0.003677134 -0.004862367 0.005890813 0.000691278 -0.008944968 -0.000416771 0.012875255 0.002937456 -0.004006224 -0.002814277 0.004258402 0.002084235 -0.004144545 0.002859669 -0.000203722 0.006052259 -0.003892225 -0.004625842 -0.002341341 0.005505778 -0.004538360 -0.000109452 -0.004602631 -0.000847333 -0.005383476 0.003376822 0.005098173 0.000780049 -0.004268675 0.003683026 -0.003918134 0.004524211 0.002280876 0.005237832 0.003146334 0.007197035 -0.003646687 -0.003099725 -0.001884765 -0.004445524 -0.005018528 0.005280322 -0.000161842 0.006974456 0.002413303 -0.003221139 -0.001401313 -0.005075821 0.002911365 0.004914703 -0.004016538 0.000935450 0.015324005 0.003138952 -0.005651426 0.030853146 0.008404694 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -941.987718884971 -941.987732489538 -0.000013604567 -941.987732425130 0.000000064409 -941.987732541306 -0.000000116176 -941.987732544931 -0.000000003626 -941.987732547866 -0.000000002935 -941.987732548186 -0.000000000319 -941.987732548211 -0.000000000025 -941.987732548 8 9.372182620006e+02 -5.618119319819e+03 2.027858682453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753637. IVT= 224562 IEndB= 224562 NGot= 939524096 MDV= 363660120 LenX= 363660120 LenY= 363592079 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799120 -18.788168 -18.743027 -13.979925 -10.016024 -9.984028 -9.937096 -9.927533 -9.922866 -9.919628 -9.919257 -9.915982 -9.910504 -9.910471 -9.909647 -9.894823 -9.891767 -9.884269 -9.883385 -9.877901 -9.866395 -0.989852 -0.980533 -0.911601 -0.832597 -0.786642 -0.728770 -0.709849 -0.693395 -0.689670 -0.681127 -0.634344 -0.616728 -0.596151 -0.581113 -0.574578 -0.550058 -0.528921 -0.518979 -0.500767 -0.491505 -0.466625 -0.463203 -0.431143 -0.429131 -0.423529 -0.415021 -0.407989 -0.398700 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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 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 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 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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13240 0.85929 0.94722 0.90819 1.04133 1.19044 1.18282 0.24615 0.40740 0.39294 1.13254 0.85913 0.97803 0.85896 1.23815 1.07086 1.06249 0.42143 0.31650 0.28481 1.13234 0.85937 0.95427 0.89869 1.10182 1.17881 1.16675 0.29255 0.41404 0.38857 1.15940 0.83086 0.82564 0.79211 0.97542 0.92222 1.10772 0.13356 0.08957 0.29661 1.17442 0.81408 0.73011 0.56042 0.88935 0.77960 0.89733 0.05162 -0.01275 0.08922 1.17436 0.81408 0.72280 0.58189 0.85727 0.89762 0.84718 0.02939 0.11543 0.00798 1.17431 0.81420 0.72300 0.63384 0.87734 0.85917 0.91580 0.13966 0.07801 0.23325 1.17434 0.81417 0.73152 0.62835 0.82265 0.90358 0.90090 0.08141 0.16623 0.13932 1.17428 0.81422 0.72316 0.62458 0.90811 0.87570 0.87885 0.16091 0.12084 0.13233 1.17432 0.81419 0.73009 0.64044 0.89255 0.90152 0.83881 0.12226 0.10105 0.11096 1.17423 0.81426 0.72260 0.72309 0.88960 0.90428 0.91998 0.17173 0.24154 0.24214 1.17424 0.81432 0.72286 0.70450 0.90323 0.92748 0.87824 0.19484 0.25619 0.17854 1.17428 0.81415 0.72553 0.63126 0.89437 0.88598 0.88708 0.14849 0.13481 0.14457 1.17443 0.81414 0.74945 0.61183 0.77992 0.85264 0.94432 0.06472 0.12689 0.13067 1.17459 0.81388 0.80127 0.23405 0.82029 0.83422 0.79834 0.09391 0.11725 0.09991 1.17429 0.81391 0.74745 0.48350 0.87552 0.87912 0.87049 -0.04374 0.02693 0.06286 1.17447 0.81386 0.77489 0.35165 0.92957 0.80897 0.78197 -0.00546 0.08679 0.10007 1.17442 0.81396 0.75721 0.55950 0.93009 0.85279 0.81668 0.16095 0.05875 0.16307 1.17432 0.81415 0.74585 0.52919 0.89940 0.87294 0.86389 0.16206 0.12121 0.21237 1.17437 0.81417 0.75076 0.52408 0.88642 0.88239 0.85060 0.00810 0.16132 0.20184 1.17444 0.81414 0.76005 0.51558 0.90529 0.86945 0.81965 0.08342 0.13804 0.11516 0.51378 0.31110 0.51793 0.29630 0.51410 0.29329 0.51525 0.27288 0.51975 0.27575 0.51042 0.31751 0.51388 0.26933 0.51379 0.29437 0.51293 0.30273 0.51785 0.24934 0.50880 0.24672 0.51334 0.27693 0.51055 0.26900 0.51322 0.26274 0.51126 0.28540 0.50946 0.25093 0.51292 0.29042 0.51050 0.27336 0.51293 0.26109 0.50932 0.24342 0.51183 0.22403 0.51285 0.26813 0.51523 0.25192 0.51533 0.25356 0.48476 0.16037 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 H H H H H H H H H H H H H H H H H H H H H H H H H -0.308178 -0.222902 -0.387217 -0.133118 0.026618 -0.047996 -0.448597 -0.362473 -0.412989 -0.326185 -0.803458 -0.754436 -0.440518 -0.249027 0.212293 0.109663 0.183211 -0.287406 -0.395387 -0.254038 -0.195242 0.175124 0.185777 0.192614 0.211876 0.204492 0.172077 0.216782 0.191838 0.184334 0.232805 0.244477 0.209732 0.220449 0.224044 0.203343 0.239609 0.196654 0.216137 0.225983 0.247255 0.264136 0.219025 0.232843 0.231110 0.354866 0.00000 2.59455513e-01 -8.92743603e-01 7.51941599e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6595 -2.2691 1.9112 3.0392 -97.6676 -125.1600 -128.4975 -9.8915 -4.4086 2.4491 19.4407 -8.0516 -11.3892 -9.8915 -4.4086 2.4491 230.6348 13.6891 -4.3062 11.9398 -20.7245 -51.0301 20.7447 -3.2705 19.3008 -5.0330 -7425.7375 -1592.3425 -1090.0981 3.0642 -402.4598 62.0142 -10.0651 -63.3633 -10.0787 -1669.7095 -1564.7460 -458.4192 -44.1864 40.1011 28.8477 0 -941.9877325 9.935E-9 9.401E-6 14.4537219,-5.9861627,-8.4675593,-7.3541185,-3.2776647,1.8208784 C01 [X(C17H25N1O3)] 0.2594555 -0.8927436 0.7519416 @ 0.000038099 -0.000000849 -0.000023249 -0.000000193 -0.000000541 -0.000018787 -0.000005129 -0.000008692 0.000017943 0.000002870 0.000003163 -0.000023805 0.000002552 -0.000017574 -0.000012624 -0.000000402 0.000005511 -0.000002884 0.000002789 -0.000000251 0.000008588 -0.000009144 0.000002908 -0.000000266 0.000002529 0.000000517 -0.000009261 0.000009541 0.000009558 0.000024792 -0.000005881 0.000000457 -0.000003024 0.000004149 0.000004108 -0.000003640 0.000011300 -0.000007209 0.000007881 -0.000015175 0.000004707 0.000001716 -0.000037807 0.000013314 0.000046370 0.000014447 -0.000024039 0.000009780 0.000006289 0.000020467 -0.000012573 -0.000001805 0.000006298 -0.000013874 -0.000002097 -0.000011887 0.000016057 -0.000000272 -0.000005209 0.000009272 -0.000000552 0.000003448 -0.000000247 -0.000006916 -0.000001820 0.000001582 -0.000000249 -0.000004357 -0.000002298 -0.000000938 0.000000320 -0.000003819 0.000003486 0.000000355 -0.000005199 0.000002518 0.000002448 0.000001416 -0.000002302 -0.000001343 -0.000000437 0.000001123 0.000001925 -0.000001767 -0.000000664 0.000000749 -0.000001189 -0.000000078 0.000000261 -0.000005796 -0.000004432 -0.000003972 0.000000104 0.000005443 -0.000000751 0.000000100 -0.000003238 0.000001376 0.000001118 -0.000000451 0.000000514 -0.000001904 0.000001585 0.000002197 0.000003685 0.000000676 -0.000002471 -0.000001110 -0.000000484 0.000000801 -0.000001146 -0.000009141 -0.000001204 -0.000011642 -0.000004120 0.000003209 -0.000001895 0.000003798 -0.000000444 -0.000000078 -0.000000204 0.000000160 -0.000001946 -0.000001362 0.000000466 0.000003762 0.000002414 0.000003036 0.000003226 -0.000002839 -0.000000463 0.000001330 0.000000936 0.000000336 0.000004124 -0.000000667 0.000000467 0.000001611 266.18679999999983 AuxInfo=1/0/N:12,11,20,21,9,13,7,18,19,8,10,14,6,5,16,17,15,4,3,2,1/CRV:3.3,4.3,8.3,9.3,15.3,16.3,17.3,20.1/rA:46OO1ONCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7s8;s4;s5;s6;s10;s1s13;s1s2;s15;s3s16;s16;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000049069 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:12,11,20,21,9,13,7,18,19,8,10,14,6,5,16,17,15,4,3,2,1/CRV:3.3,4.3,8.3,9.3,15.3,16.3,17.3,20.1/rA:46OO1ONCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7s8;s4;s5;s6;s10;s1s13;s1s2;s15;s3s16;s16;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24566.inp" -scrdir="/scratch/" chk=000049069-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 000049069 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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| 0.000203 0.000040 0.066467 0.025438 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.363393e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1711.0546294635 260 604 260 79 79 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 0 266.18679999999983 AuxInfo=1/0/N:12,11,20,21,9,13,7,18,19,8,10,14,6,5,16,17,15,4,3,2,1/CRV:3.3,4.3,8.3,9.3,15.3,16.3,17.3,20.1/rA:46OO1ONCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7s8;s4;s5;s6;s10;s1s13;s1s2;s15;s3s16;s16;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329317 0.000000 4.256593 2.776989 0.000000 3.684357 5.230394 7.593979 0.000000 4.487954 6.000351 8.076138 1.499869 0.000000 5.457169 6.487801 8.605136 2.503681 1.563837 0.000000 6.351475 7.340758 9.702738 2.941385 2.546832 1.552101 0.000000 4.866784 6.235958 8.786246 1.487690 2.457379 2.936788 2.528445 0.000000 5.804497 6.748837 9.330683 2.507430 2.956719 2.553952 1.543666 1.540011 0.000000 3.002418 5.009759 7.214770 1.485571 2.523563 3.868594 4.373859 2.453985 3.822165 0.000000 4.067686 5.621030 7.259690 2.536702 1.544292 2.560320 3.921883 3.846939 4.415739 2.954589 0.000000 5.111963 5.603374 7.646222 3.096905 2.590587 1.547370 2.570383 3.717850 3.168008 4.398402 3.047628 0.000000 2.430649 4.221108 6.575022 2.525855 3.855650 4.966208 5.333921 3.144397 4.424165 1.548105 4.221709 5.149512 0.000000 1.493515 2.728257 5.243578 3.054648 4.245238 5.082066 5.644015 3.889426 4.800849 2.565100 4.357343 4.797594 1.527929 0.000000 1.409245 1.252577 2.897864 4.776094 5.435585 6.162437 7.152439 5.962478 6.676194 4.334551 4.852518 5.487676 3.734180 2.453466 0.000000 2.387808 2.463007 2.434998 5.674277 6.045073 6.841923 8.025992 7.009744 7.761602 5.141155 5.105825 6.204178 4.806543 3.765059 1.493194 0.000000 3.720464 3.029351 1.395961 7.031966 7.360998 8.033046 9.246110 8.347963 9.005180 6.557824 6.367940 7.235207 6.141754 4.988984 2.554210 1.428274 0.000000 2.727315 3.694550 3.719219 5.494887 5.631576 6.606560 7.888029 6.923787 7.792917 4.844394 4.474517 6.226701 4.866190 4.206447 2.525928 1.422543 2.444077 0.000000 4.842895 4.436067 2.446878 8.005141 8.149155 8.855709 10.175511 9.395040 10.078491 7.488738 6.968597 8.118343 7.239192 6.221282 3.848276 2.467866 1.419229 2.809862 0.000000 4.128924 4.913469 4.233234 6.690818 6.624967 7.580835 8.953463 8.150026 9.005219 6.041988 5.293303 7.229304 6.190380 5.609922 3.830753 2.473514 2.837441 1.407578 2.444901 0.000000 5.007880 5.208776 3.732601 7.860707 7.830930 8.656443 10.045739 9.310344 10.079903 7.272942 6.508557 8.116247 7.262850 6.481396 4.345334 2.852744 2.455402 2.436901 1.407929 1.415108 0.000000 5.309692 7.009853 9.053229 2.150721 1.125351 2.166751 2.733217 2.664886 3.266833 2.891569 2.171166 3.522389 4.368403 5.053040 6.371872 6.916882 8.265464 6.355099 8.982587 7.259810 8.541974 0.000000 6.241905 7.303810 9.214595 3.433125 2.156869 1.110845 2.166129 3.889337 3.490406 4.665466 2.754569 2.167515 5.897325 6.039160 6.900727 7.400775 8.548863 7.020810 9.234043 7.836649 8.915441 2.412872 0.000000 6.973834 8.197408 10.527985 3.368443 2.814468 2.182818 1.110558 2.813085 2.172896 4.636777 4.211444 3.512565 5.757292 6.304474 7.896691 8.701888 9.976838 8.417460 10.844251 9.423666 10.596878 2.531698 2.422028 0.000000 7.144556 7.870657 10.204329 3.940239 3.514919 2.194671 1.107219 3.497035 2.194633 5.406218 4.743757 2.759540 6.267024 6.419731 7.807443 8.693352 9.831391 8.640643 10.767860 9.686490 10.703086 3.754606 2.548563 1.782205 0.000000 4.750624 6.026685 8.675322 2.120088 3.410439 3.938201 3.487751 1.104756 2.176550 2.601809 4.648372 4.476744 2.728567 3.543630 5.857425 7.038689 8.352637 7.096423 9.487649 8.396814 9.509221 3.673834 4.944281 3.820677 4.340108 0.000000 5.593575 7.186672 9.657287 2.154801 2.730620 3.359770 2.819461 1.123964 2.182902 2.794436 4.137709 4.466119 3.713048 4.726662 6.792454 7.734588 9.116757 7.480331 10.085027 8.628599 9.871619 2.448988 4.096258 2.643204 3.837809 1.790881 0.000000 5.509080 6.092337 8.712436 2.797067 3.409153 2.863553 2.188598 2.170557 1.105872 4.092468 4.674796 2.894485 4.401525 4.441000 6.200593 7.375120 8.527822 7.596210 9.672264 8.855023 9.818377 4.001370 3.885795 3.092925 2.510835 2.472783 3.093617 0.000000 6.732862 7.650800 10.298232 3.454780 3.938671 3.516473 2.191741 2.175016 1.107410 4.619961 5.445262 4.177916 5.116325 5.614729 7.635896 8.777277 10.022588 8.829580 11.126935 10.058584 11.144470 4.042107 4.325212 2.478372 2.562493 2.517913 2.474589 1.783174 0.000000 3.955217 6.052211 8.194511 2.165606 2.983470 4.390306 4.686624 2.642415 4.144560 1.120081 3.544003 5.199450 2.186339 3.516741 5.335776 6.059833 7.484027 5.624115 8.343565 6.722602 8.018275 2.922270 5.082757 4.696298 5.775462 2.769001 2.525893 4.643843 4.759367 0.000000 2.617804 4.790357 6.673684 2.116448 2.622180 4.067405 4.902746 3.386571 4.617719 1.100440 2.427007 4.496410 2.147973 2.773460 3.901306 4.427124 5.853665 3.916191 6.651729 5.030247 6.311440 3.049721 4.704233 5.169956 5.910067 3.666115 3.686648 4.838805 5.512804 1.786097 0.000000 3.284894 4.607971 6.197904 2.708945 2.197830 2.970800 4.366987 4.140445 4.664810 3.040505 1.104554 2.894157 3.969227 3.733562 3.871135 4.135612 5.361621 3.680197 6.039750 4.611705 5.725761 3.094439 3.350509 4.880695 5.099151 4.776011 4.671868 4.668486 5.752637 3.891330 2.429046 0.000000 4.085304 5.946859 7.415893 2.967913 2.217431 3.515696 4.730506 4.266817 5.112122 2.863588 1.104328 4.135680 4.188829 4.544986 5.004400 5.093513 6.395411 4.225094 6.883777 4.933617 6.260364 2.443342 3.652169 4.845673 5.643003 4.980210 4.368967 5.472040 6.077031 3.229318 2.098093 1.792045 0.000000 5.021152 6.372375 7.805100 3.462701 2.176189 2.648816 4.112058 4.625831 4.937009 4.036735 1.105412 3.120101 5.318735 5.378540 5.639734 5.736256 6.879988 5.044097 7.341281 5.656442 6.803954 2.594596 2.397281 4.337525 4.770849 5.530395 4.846634 5.215549 5.941608 4.548110 3.511941 1.789209 1.777575 0.000000 4.960137 5.386401 7.100030 3.604988 2.911616 2.207788 3.531190 4.524766 4.196975 4.684892 2.772481 1.104896 5.462581 4.970439 5.169921 5.651529 6.597200 5.602203 7.354528 6.473551 7.300068 3.872721 2.469774 4.348498 3.743113 5.275636 5.228383 3.938305 5.238645 5.545692 4.519241 2.434734 3.856761 2.646261 0.000000 6.097451 6.326569 8.337812 4.042815 3.546532 2.194997 2.751418 4.389459 3.475021 5.415630 4.084147 1.106291 6.100209 5.698404 6.362854 7.103347 8.035323 7.211499 8.921151 8.181690 8.987077 4.347133 2.566408 3.727520 2.477571 5.122328 5.118979 3.099014 4.314844 6.176618 5.584221 3.962629 5.179303 3.994692 1.783781 0.000000 4.403869 4.745153 7.005862 2.743899 2.807490 2.198767 2.916530 3.355624 2.938816 3.961368 3.335829 1.103630 4.416810 3.910697 4.761434 5.680627 6.721892 5.895865 7.747244 7.037387 7.885921 3.844125 3.092170 3.940495 3.214084 3.884431 4.300179 2.382455 3.966114 4.871434 4.175696 2.947684 4.335867 3.721490 1.782114 1.793113 0.000000 3.382416 4.815542 7.336220 2.810333 4.282290 5.213052 5.259910 2.874413 4.097364 2.200625 4.961681 5.443896 1.107473 2.143099 4.561208 5.765794 7.047311 5.937026 8.214004 7.279055 8.316665 4.713341 6.216880 5.668931 6.145708 2.110571 3.451156 4.067579 4.591881 2.557583 3.080937 4.789376 5.026986 6.028444 5.946105 6.278767 4.647853 0.000000 2.629489 4.571553 6.634828 3.462855 4.663886 5.915759 6.329307 4.078832 5.451346 2.174399 4.835797 6.154254 1.107171 2.166131 3.942703 4.835050 6.138272 4.798121 7.153232 6.040270 7.115344 5.049968 6.777896 6.658218 7.301873 3.627836 4.458533 5.490642 6.089357 2.459057 2.479975 4.605276 4.567965 5.938952 6.373556 7.141487 5.460134 1.776817 0.000000 2.119788 2.581231 5.099975 4.040395 5.303630 6.048658 6.489305 4.656400 5.493181 3.536236 5.454665 5.655317 2.202293 1.104623 2.665321 4.070442 5.100445 4.765150 6.417840 6.151242 6.862808 6.100133 7.043741 7.186902 7.200245 4.101737 5.513778 5.016777 6.196720 4.369900 3.807435 4.786135 5.634406 6.461963 5.859784 6.464523 4.676976 2.465941 2.562520 0.000000 2.118326 2.773094 5.439925 2.679932 3.784675 4.325812 4.875206 3.482854 4.087608 2.773337 4.037589 3.854001 2.182603 1.104367 2.753154 4.091473 5.257342 4.583098 6.506815 5.970964 6.807824 4.722262 5.322807 5.662888 5.542682 3.284853 4.471674 3.576475 4.963649 3.821067 3.059409 3.372448 4.488621 4.963709 4.108987 4.682225 2.889660 2.561772 3.090860 1.801454 0.000000 2.320423 3.928437 4.588529 4.603983 4.738575 5.860102 7.094511 6.033367 6.998221 3.869632 3.632474 5.693557 4.080350 3.694941 2.696475 2.158527 3.425046 1.092926 3.902660 2.176938 3.433488 5.381929 6.289461 7.541580 7.923027 6.248795 6.505960 6.918627 8.014802 4.588678 2.883935 2.979715 3.264709 4.322204 5.175242 6.742758 5.394631 5.179050 4.027902 4.428541 4.102946 0.000000 5.829998 5.129318 2.683026 9.034490 9.180460 9.815283 11.135960 10.407614 11.038163 8.550450 8.002090 8.990974 8.240134 7.154423 4.730930 3.459007 2.179833 3.908084 1.098234 3.440700 2.175997 10.037503 10.181594 11.840126 11.679470 10.478147 11.130162 10.576522 12.084064 9.420192 7.735132 7.053776 7.952513 8.327394 8.203226 9.731319 8.614158 9.182795 8.150307 7.257462 7.413248 5.000854 0.000000 4.747788 5.846400 5.327522 6.868626 6.643763 7.678420 9.072099 8.328333 9.234906 6.182558 5.236868 7.513477 6.540638 6.184554 4.699776 3.460889 3.931749 2.174549 3.438644 1.094322 2.183548 7.134097 7.818303 9.426138 9.845036 8.659543 8.677710 9.208674 10.277598 6.725996 5.107337 4.757159 4.711338 5.506390 6.746804 8.489498 7.444608 7.647250 6.344949 6.829201 6.555693 2.513435 4.347632 0.000000 6.072298 6.286824 4.613212 8.806054 8.673904 9.492804 10.923488 10.271421 11.039638 8.213487 7.280625 8.985306 8.277727 7.553283 5.440714 3.948156 3.443985 3.433800 2.169189 2.184412 1.095450 9.329140 9.662405 11.434572 11.571607 10.512960 10.785286 10.811798 12.112098 8.905442 7.211455 6.570783 6.977536 7.471542 8.113618 9.835803 8.832718 9.346180 8.092589 7.947695 7.877878 4.346784 2.498077 2.523478 0.000000 5.229226 3.732407 0.991276 8.558730 8.987744 9.481512 10.611622 9.763827 10.278976 8.184211 8.109306 8.478025 7.557491 6.233138 3.882040 3.266089 1.972160 4.415404 2.481190 4.672042 3.882568 9.964811 10.046722 11.445929 11.080553 9.663149 10.634918 9.642534 11.251855 9.155526 7.608710 7.047280 8.254517 8.590139 7.876270 9.126750 7.876836 8.319528 7.584886 6.060421 6.419092 5.372200 2.284976 5.749845 4.585599 0.000000 C17H25NO3 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 0 266.18679999999983 AuxInfo=1/0/N:12,11,20,21,9,13,7,18,19,8,10,14,6,5,16,17,15,4,3,2,1/CRV:3.3,4.3,8.3,9.3,15.3,16.3,17.3,20.1/rA:46OO1ONCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7s8;s4;s5;s6;s10;s1s13;s1s2;s15;s3s16;s16;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5648393 0.1409449 0.1334852 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= 15576 NPrTT= 78331 LenC2= 13493 LenP2D= 42124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.12D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 250 250 250 251 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -941.530281130173 -941.683352242260 -0.153071112087 -941.781413998481 -0.098061756221 -940.815970895350 0.965443103130 -941.894645926419 -1.078675031069 -941.972385624239 -0.077739697819 -941.986524024341 -0.014138400103 -941.987468255297 -0.000944230956 -941.987631590121 -0.000163334824 -941.987648885457 -0.000017295336 -941.987735722132 -0.000086836676 -941.987735085170 0.000000636962 -941.987736252165 -0.000001166995 -941.987736609531 -0.000000357365 -941.987736741213 -0.000000131682 -941.987736745186 -0.000000003973 -941.987736745302 -0.000000000116 -941.987736745330 -0.000000000027 -941.987736745338 -0.000000000009 -941.987736745 19 9.372182286204e+02 -5.618119258260e+03 2.027858663431e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754073. IVT= 224998 IEndB= 224998 NGot= 939524096 MDV= 363659684 LenX= 363659684 LenY= 363591643 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584542521. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 3.17D+02 1.02D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 7.14D+01 2.09D+00. 138 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 3.12D-01 6.13D-02. 138 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 1.25D-04 7.82D-04. 70 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 1.60D-08 1.20D-05. 5 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 1.70D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 8.49D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 629 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.794 24.029 188.694 12.140 -19.878 169.081 368.538 41.139 343.679 39.121 -79.615 320.130 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4678.900S 2017-05-12T16:24:14.000+02:00 -18.79912 -18.78817 -18.74303 -13.97992 -10.01602 -9.98403 -9.93709 -9.92753 -9.92287 -9.91963 -9.91926 -9.91598 -9.91050 -9.91047 -9.90965 -9.89482 -9.89177 -9.88427 -9.88339 -9.87790 -9.86639 -0.98985 -0.98053 -0.91160 -0.83260 -0.78665 -0.72877 -0.70985 -0.69340 -0.68967 -0.68113 -0.63434 -0.61673 -0.59615 -0.58111 -0.57458 -0.55006 -0.52892 -0.51898 -0.50077 -0.49150 -0.46663 -0.46320 -0.43114 -0.42913 -0.42353 -0.41502 -0.40799 -0.39870 -0.39481 -0.38861 -0.38775 -0.38123 -0.36935 -0.36594 -0.35647 -0.34778 -0.34215 -0.33359 -0.33275 -0.32810 -0.32465 -0.32143 -0.31355 -0.30954 -0.30584 -0.29981 -0.29811 -0.29383 -0.28375 -0.28194 -0.26896 -0.25567 -0.25318 -0.24051 -0.23587 -0.20836 -0.20720 -0.15756 -0.07739 -0.03815 0.00578 0.02847 0.05582 0.08055 0.08466 0.08886 0.09317 0.09720 0.10477 0.10788 0.11310 0.11641 0.12675 0.12756 0.13090 0.13401 0.13533 0.14141 0.14903 0.15452 0.15711 0.16539 0.16747 0.17167 0.17464 0.17576 0.18348 0.18580 0.18964 0.19577 0.19939 0.19991 0.20385 0.21360 0.21817 0.22097 0.22337 0.22982 0.23729 0.24653 0.24997 0.25512 0.25823 0.26034 0.26484 0.26653 0.27789 0.28444 0.28661 0.29789 0.30235 0.31050 0.31573 0.32174 0.32980 0.33429 0.34163 0.34200 0.34996 0.35142 0.35496 0.36212 0.36347 0.37349 0.38157 0.38294 0.38825 0.39668 0.40123 0.40856 0.41299 0.41899 0.42510 0.43179 0.43846 0.44733 0.45651 0.45923 0.46344 0.46955 0.48000 0.48816 0.49103 0.50459 0.50660 0.51269 0.52256 0.52736 0.53385 0.55056 0.55435 0.57698 0.58519 0.60308 0.60795 0.62913 0.63527 0.65684 0.68733 0.69975 0.71074 0.72413 0.73077 0.75092 0.76658 0.78536 0.81080 0.82621 0.85417 0.86176 0.86899 0.88181 0.89329 0.91311 0.92558 0.93298 0.94283 0.95565 0.96745 0.98266 0.99334 1.00241 1.00982 1.02417 1.04006 1.05136 1.05828 1.06846 1.08466 1.10654 1.11332 1.12025 1.12232 1.12874 1.14024 1.15305 1.16205 1.16817 1.18080 1.19632 1.19948 1.21363 1.22287 1.23857 1.25746 1.28120 1.33352 1.34070 1.34906 1.36639 1.40762 1.43684 1.46882 1.49677 1.61331 1.69100 1.72407 1.78102 22.26265 22.47217 22.49837 22.52302 22.56223 22.57568 22.58202 22.60031 22.62930 22.65452 22.66042 22.66776 22.67680 22.68042 22.69533 22.69864 22.76870 31.57167 41.51238 41.53267 41.57211 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 H H H H H H H H H H H H H H H H H H H H H H H H H -0.308166 -0.222890 -0.387219 -0.133139 0.026624 -0.048000 -0.448674 -0.362548 -0.412880 -0.326116 -0.803463 -0.754415 -0.440477 -0.249048 0.212251 0.109654 0.183230 -0.287416 -0.395411 -0.254018 -0.195244 0.175110 0.185789 0.192628 0.211889 0.204517 0.172083 0.216758 0.191821 0.184313 0.232791 0.244485 0.209734 0.220456 0.224045 0.203334 0.239607 0.196640 0.216123 0.225991 0.247257 0.264151 0.219031 0.232834 0.231110 0.354866 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 O N C C C C C C C C C C C C C C C C C -0.308166 -0.222890 -0.032353 -0.133139 0.201734 0.137790 -0.044158 0.014051 -0.004301 0.090988 -0.128787 -0.087429 -0.027714 0.224201 0.212251 0.109654 0.183230 -0.023265 -0.176381 -0.021183 0.035866 0.00000 2.84101897e-01 8.80908924e-01 -7.57012592e-01 2.41793974e+02 2.40286391e+01 1.88694372e+02 1.21401214e+01 -1.98783809e+01 1.69081386e+02 -17.4922 -7.5795 -1.9247 -0.0007 -0.0006 -0.0005 9.0991 9.8240 20.1737 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 4.1987 7.5095 20.0586 32.3374 50.7207 74.3183 88.9696 129.3259 147.9608 160.2740 181.2856 194.6761 244.5343 247.3278 253.6344 264.3882 286.1279 297.7286 319.4780 334.5543 352.0434 370.1649 378.2164 390.4095 409.3580 435.8863 438.2587 469.2526 485.3120 516.2243 525.1673 549.6010 555.6061 623.3132 648.1227 673.6464 703.4482 754.3304 758.0691 765.7545 772.9127 793.6720 829.1518 838.1900 849.4112 861.4965 876.4579 892.4085 906.4772 942.7270 953.7023 966.4382 979.9257 985.0515 1003.1624 1019.4253 1030.1789 1036.8759 1041.8542 1067.9451 1080.6635 1090.8723 1092.4436 1098.9550 1120.9794 1131.8551 1151.2227 1157.5665 1158.1654 1174.1804 1195.8813 1208.2475 1222.4920 1231.8246 1252.7904 1256.7211 1265.9232 1282.0684 1292.1190 1294.5037 1307.1082 1335.5893 1339.1338 1341.8702 1347.5495 1356.2695 1358.9770 1371.3040 1378.6934 1385.9830 1387.8363 1394.4563 1428.9932 1450.9775 1457.8774 1462.0676 1463.6023 1465.5145 1471.3554 1476.7638 1484.7154 1489.0256 1489.4653 1501.0177 1593.5834 1607.6165 1631.6196 2796.9765 2815.7089 2854.9734 2954.1960 2971.7069 2981.0075 2983.8657 2991.6849 2994.1013 3014.3539 3025.1450 3035.8702 3046.5360 3052.9483 3067.8124 3072.4414 3083.2752 3084.9280 3086.0874 3096.4514 3111.6769 3142.1908 3161.8406 3183.2339 3550.8676 4.5671 4.9836 3.4106 7.8548 4.1876 4.3707 4.3431 3.2594 3.2825 3.5159 1.8782 1.5680 2.3740 2.3918 2.3997 3.2724 1.5847 4.4021 1.9895 2.2649 3.0239 1.9237 3.3031 1.3581 2.6967 3.3494 2.6098 2.8542 3.4310 3.0736 3.6924 2.7896 4.1625 2.3088 6.3424 4.4680 2.5028 2.3879 2.0192 2.0536 4.9563 2.4984 3.6117 2.3578 1.4980 1.5427 2.7703 2.1820 2.7246 1.7523 1.3648 1.6012 1.7295 1.3352 1.5900 4.4492 1.7393 1.9227 2.1960 1.7832 2.2584 2.0933 2.1176 2.0675 2.1057 1.4614 2.2852 2.1856 1.2675 1.0628 1.4064 1.1995 2.6878 1.7734 2.8750 1.5503 1.2548 1.1864 1.2754 1.4469 1.4243 1.4765 1.4597 1.4236 1.3482 1.4789 1.5045 1.3297 1.3749 1.2771 1.2139 6.8624 2.3509 1.0893 1.0789 1.0779 1.0727 1.0832 1.0776 1.0794 1.0532 1.1024 2.3206 1.0570 6.7610 6.6829 10.5361 1.0805 1.0715 1.0724 1.0684 1.0727 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