Gaussian 09 GINC-KIMIK2029 CBGUSER 000260972 EM64L-G09RevD.01 16-Feb-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 258.2309999999999 0 1 AuxInfo=1/0/N:19,12,10,11,8,9,6,7,16,17,14,15,18,5,13,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,15.3,17.1,18.1/rA:42SO1O1NCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s6;s7;s8;s9;s10s11;s1;s13;s13;s14;s15;s16s17;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8946.inp" -scrdir="/scratch/" chk=000260972.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 000260972 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 32 16 16 14 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 31.9720718 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 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 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 (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 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 2 3 4 13 5 35 6 7 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 12 31 32 33 34 14 15 16 36 17 37 18 38 18 39 19 40 41 42 1.4535 1.4517 1.7184 1.7243 1.4959 1.029 1.5439 1.5445 1.1237 1.5322 1.1099 1.1092 1.5335 1.112 1.112 1.5364 1.1079 1.1094 1.5369 1.107 1.1087 1.5368 1.1114 1.107 1.5363 1.1087 1.1076 1.1073 1.1077 1.3988 1.3995 1.3953 1.0952 1.3944 1.0969 1.4057 1.0881 1.4064 1.0881 1.492 1.1014 1.0991 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 5 4 4 4 6 6 7 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 12 12 31 10 10 10 11 11 33 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 18 18 18 40 40 41 1 1 1 1 1 1 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 3 4 13 4 13 13 5 35 35 6 7 20 7 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 14 15 15 16 36 36 17 37 37 18 38 38 18 39 39 17 19 19 40 41 42 41 42 42 120.0172 108.7634 108.5096 104.3779 110.1487 103.7642 119.2872 116.0032 112.0688 106.9575 111.8566 107.407 114.1129 108.5284 107.7465 114.2021 108.6374 109.8063 108.8261 109.4756 105.5242 115.2859 109.0694 107.9694 110.0315 109.6318 104.2603 115.3059 109.6946 108.0356 108.8317 108.9161 105.6146 113.5607 110.5525 108.9789 109.4745 108.5496 105.38 114.4115 109.065 108.5848 109.5306 109.4173 105.4448 114.607 108.6029 109.5283 108.6394 109.6274 105.4252 113.6408 110.1959 109.1159 109.6273 108.548 105.3671 120.1762 119.9513 119.8701 120.2147 120.1321 119.6511 120.2482 119.9126 119.8365 120.0652 119.8471 120.0874 120.0417 119.8897 120.0681 119.5585 120.2416 120.1971 110.6588 112.5419 112.5143 106.9635 106.9746 106.8498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 13 13 2 2 3 3 4 4 1 1 1 35 35 35 4 4 4 7 7 7 20 20 20 4 4 4 6 6 6 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 1 1 15 15 1 1 14 14 13 13 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 4 4 4 4 4 4 13 13 13 13 13 13 5 5 5 5 5 5 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 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 5 35 5 35 5 35 14 15 14 15 14 15 6 7 20 6 7 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 12 31 32 12 31 32 12 31 32 11 33 34 11 33 34 11 33 34 10 33 34 10 33 34 10 33 34 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 17 19 17 19 16 19 16 19 40 41 42 40 41 42 -22.3833 116.4589 -151.6184 -12.7762 92.9835 -128.1743 -167.0694 12.3671 -33.8515 145.585 77.384 -103.1795 -158.0343 76.3396 -41.6902 61.6291 -63.997 177.9731 168.693 47.0275 -67.9133 -67.0508 171.2836 56.3429 53.0956 -68.57 176.4892 76.7349 -47.6069 -160.3196 -44.8546 -169.1964 78.0909 -165.4381 70.22 -42.4926 66.3797 -56.8832 -171.5419 -172.0587 64.6784 -49.9803 -57.1924 179.5447 64.886 106.4033 -17.096 -132.4668 -129.7597 106.7409 -8.6299 -15.6539 -139.1533 105.4759 45.9331 -77.1114 168.4655 169.6518 46.6073 -67.8157 -75.6715 161.284 46.8609 -68.5752 169.7519 55.0969 55.5108 -66.1621 179.1829 170.0546 48.3816 -66.2734 -106.1689 17.3158 132.551 16.6237 140.1085 -104.6563 131.752 -104.7632 10.472 68.3975 -55.3968 -170.0056 -169.9495 66.2562 -48.3526 -55.2215 -179.0158 66.3753 179.8918 0.4177 0.4548 -179.0193 -179.8955 -0.4913 -0.4572 178.947 -0.2267 179.9812 179.2499 -0.5422 0.2313 179.977 -179.1733 0.5724 0.0 179.39 179.7916 -0.8184 -0.0023 -179.3926 -179.7476 0.8622 -90.1863 29.4246 150.2072 89.1998 -151.1893 -30.4067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 252 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 66897 LenC2= 11831 LenP2D= 37006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.12D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00314 0.00465 0.00490 0.00522 0.00655 0.00786 0.01046 0.01183 0.01551 0.01560 0.01833 0.01919 0.02029 0.02042 0.02073 0.02088 0.02114 0.02123 0.02131 0.02159 0.03153 0.03283 0.03555 0.03807 0.03978 0.04439 0.04513 0.04579 0.04631 0.04757 0.05046 0.05298 0.05388 0.06312 0.06752 0.07095 0.07155 0.07300 0.07369 0.08324 0.08816 0.08833 0.08893 0.08916 0.09135 0.09217 0.09538 0.10123 0.10556 0.11078 0.12197 0.12599 0.12667 0.12756 0.12905 0.13160 0.14624 0.15635 0.15930 0.15972 0.15997 0.15999 0.16000 0.16007 0.16077 0.16162 0.17640 0.18841 0.19825 0.21651 0.22003 0.23042 0.23671 0.24332 0.24691 0.25070 0.25426 0.27447 0.27569 0.27851 0.28634 0.29081 0.29291 0.30010 0.30460 0.30840 0.31843 0.32360 0.32442 0.32614 0.32680 0.32743 0.32752 0.32836 0.32838 0.32873 0.32905 0.32925 0.33037 0.33081 0.33453 0.33660 0.33784 0.33970 0.34033 0.34211 0.34592 0.35031 0.35096 0.38035 0.41383 0.41814 0.43226 0.44959 0.45432 0.45911 0.48318 0.49874 0.94319 RFO step: Lambda=-6.46622200D-08. 1 2 3 0.00156931 0.00000177 0.00000000 0.00000162 0.00000004 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 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 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 3.09480 3.07830 3.53439 3.55849 2.84163 1.96679 2.93231 2.94018 2.09600 2.92661 2.09064 2.09267 2.94144 2.08929 2.08783 2.94106 2.09678 2.09605 2.93348 2.10073 2.09251 2.94267 2.09091 2.09419 2.93512 2.09686 2.09828 2.09648 2.09427 2.65360 2.65085 2.66723 2.06780 2.67034 2.06930 2.68641 2.07135 2.68260 2.07132 2.86815 2.09257 2.08607 2.08557 2.11259 1.98298 1.85282 1.80667 1.92109 1.75599 2.02843 1.80542 1.96535 1.82087 1.97602 1.85438 2.02226 1.88800 1.89346 2.03337 1.86469 1.90367 1.89374 1.90987 1.84943 2.01498 1.86511 1.89441 1.92975 1.90923 1.84203 2.06030 1.90713 1.85173 1.90135 1.88251 1.84912 2.01407 1.93066 1.89614 1.90492 1.87123 1.83763 2.02035 1.92739 1.86389 1.90110 1.90336 1.83872 2.06233 1.88344 1.88612 1.88336 1.88709 1.85084 2.01822 1.91858 1.89538 1.91619 1.86387 1.84256 2.06861 2.05884 2.15495 2.05396 2.10602 2.12311 2.05460 2.09532 2.13300 2.11554 2.08224 2.08540 2.11495 2.08239 2.08583 2.07224 2.10432 2.10658 1.93361 1.94765 1.94770 1.87159 1.87277 1.88708 -0.44461 1.71850 -2.76853 -0.60542 1.52784 -2.59224 -2.97672 0.12366 -0.66162 2.43876 1.23658 -1.94623 -2.76404 1.30543 -0.77106 1.44109 -0.77263 -2.84912 2.99989 0.88056 -1.11125 -1.09863 3.06523 1.07341 1.03086 -1.08847 -3.08028 1.28594 -0.86816 -2.84715 -0.81686 -2.97096 1.33324 -2.94345 1.18564 -0.79335 1.16678 -1.01764 -3.00412 -3.01249 1.08628 -0.90021 -1.00209 3.09667 1.11019 1.79256 -0.38049 -2.38941 -2.37099 1.73914 -0.26978 -0.34968 -2.52273 1.75153 0.71894 -1.45111 2.84156 2.90620 0.73614 -1.25436 -1.37743 2.73570 0.74519 -1.13918 3.00324 1.00890 1.04722 -1.09355 -3.08788 3.02926 0.88849 -1.10584 -1.73617 0.44530 2.45312 0.44745 2.62892 -1.64645 2.44564 -1.65607 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0.00001 -0.00002 0.00001 0.00001 -0.00005 0.00005 -0.00006 0.00005 0.00002 -0.00008 0.00004 0.00005 -0.00015 0.00000 0.00001 0.00001 0.00009 0.00006 0.00008 -0.00009 -0.00004 0.00003 0.00000 0.00001 -0.00022 0.00010 0.00005 0.00003 0.00004 0.00002 -0.00004 0.00005 0.00000 -0.00004 0.00005 -0.00001 0.00016 0.00013 -0.00029 0.00016 -0.00010 -0.00006 0.00016 -0.00011 -0.00005 0.00003 -0.00002 0.00000 0.00002 -0.00006 0.00004 -0.00008 -0.00005 0.00013 -0.00004 -0.00007 -0.00001 -0.00004 0.00011 0.00006 -0.00097 -0.00037 -0.00082 -0.00022 -0.00097 -0.00037 -0.00146 -0.00143 -0.00158 -0.00155 -0.00133 -0.00130 0.00053 0.00041 0.00060 -0.00020 -0.00031 -0.00012 0.00004 0.00001 -0.00008 0.00002 -0.00001 -0.00009 0.00014 0.00011 0.00002 0.00018 0.00017 0.00013 0.00009 0.00009 0.00004 -0.00008 -0.00009 -0.00014 -0.00032 -0.00020 -0.00030 -0.00025 -0.00013 -0.00022 -0.00029 -0.00017 -0.00026 0.00024 0.00034 0.00026 0.00023 0.00033 0.00025 0.00026 0.00036 0.00029 0.00024 0.00021 0.00026 0.00018 0.00015 0.00020 0.00022 0.00019 0.00024 -0.00041 -0.00038 -0.00048 -0.00052 -0.00048 -0.00059 -0.00039 -0.00036 -0.00046 -0.00023 -0.00027 -0.00026 -0.00025 -0.00030 -0.00029 -0.00022 -0.00027 -0.00025 0.00027 0.00027 0.00027 0.00027 0.00027 0.00027 0.00033 0.00033 0.00034 0.00009 -0.00002 0.00005 -0.00006 -0.00008 0.00014 -0.00004 0.00018 -0.00005 -0.00006 0.00006 0.00005 0.00003 0.00004 -0.00020 -0.00019 0.00004 0.00005 0.00005 0.00006 -0.00003 -0.00004 -0.00004 -0.00005 0.00522 0.00510 0.00512 0.00523 0.00511 0.00513 3.09508 3.07856 3.53379 3.55748 2.84170 1.96667 2.93221 2.94016 2.09603 2.92666 2.09062 2.09268 2.94145 2.08928 2.08783 2.94110 2.09676 2.09604 2.93348 2.10071 2.09250 2.94263 2.09091 2.09420 2.93514 2.09683 2.09827 2.09649 2.09426 2.65374 2.65088 2.66709 2.06781 2.67033 2.06931 2.68647 2.07136 2.68252 2.07132 2.86814 2.09255 2.08608 2.08552 2.11241 1.98286 1.85289 1.80689 1.92118 1.75594 2.02845 1.80582 1.96558 1.82094 1.97591 1.85423 2.02236 1.88809 1.89344 2.03339 1.86475 1.90371 1.89372 1.90975 1.84946 2.01498 1.86510 1.89442 1.92977 1.90918 1.84207 2.06024 1.90717 1.85176 1.90126 1.88254 1.84918 2.01392 1.93065 1.89615 1.90493 1.87133 1.83769 2.02043 1.92730 1.86384 1.90114 1.90336 1.83873 2.06211 1.88354 1.88616 1.88339 1.88713 1.85086 2.01818 1.91863 1.89538 1.91615 1.86392 1.84255 2.06877 2.05896 2.15466 2.05412 2.10592 2.12305 2.05476 2.09521 2.13295 2.11556 2.08222 2.08539 2.11497 2.08233 2.08587 2.07216 2.10426 2.10671 1.93357 1.94759 1.94768 1.87155 1.87287 1.88714 -0.44557 1.71814 -2.76935 -0.60564 1.52687 -2.59260 -2.97818 0.12223 -0.66320 2.43721 1.23525 -1.94753 -2.76351 1.30584 -0.77046 1.44089 -0.77295 -2.84924 2.99993 0.88058 -1.11133 -1.09861 3.06522 1.07331 1.03100 -1.08836 -3.08027 1.28612 -0.86799 -2.84703 -0.81677 -2.97087 1.33327 -2.94353 1.18555 -0.79349 1.16646 -1.01784 -3.00442 -3.01274 1.08615 -0.90043 -1.00238 3.09650 1.10993 1.79280 -0.38015 -2.38915 -2.37076 1.73947 -0.26952 -0.34942 -2.52237 1.75182 0.71919 -1.45090 2.84182 2.90638 0.73629 -1.25416 -1.37721 2.73589 0.74543 -1.13959 3.00286 1.00842 1.04671 -1.09403 -3.08847 3.02887 0.88813 -1.10630 -1.73639 0.44503 2.45286 0.44720 2.62862 -1.64674 2.44542 -1.65634 0.35149 1.14923 -1.03347 -3.02295 -2.99314 1.10735 -0.88214 -0.99829 3.10219 1.11271 3.11127 -0.01600 0.01328 -3.11400 -3.11227 0.00526 -0.01405 3.10349 0.00014 -3.13705 3.12727 -0.00993 0.00142 3.13647 -3.11556 0.01949 -0.01185 3.11888 3.12534 -0.02712 0.01104 -3.11967 -3.12399 0.02848 -1.52598 0.55801 2.67148 1.60454 -2.59466 -0.48118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000011 0.007955 0.001569 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.823295e-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 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 2 3 4 13 5 35 6 7 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 12 31 32 33 34 14 15 16 36 17 37 18 38 18 39 19 40 41 42 1.6377 1.629 1.8703 1.8831 1.5037 1.0408 1.5517 1.5559 1.1092 1.5487 1.1063 1.1074 1.5565 1.1056 1.1048 1.5563 1.1096 1.1092 1.5523 1.1117 1.1073 1.5572 1.1065 1.1082 1.5532 1.1096 1.1104 1.1094 1.1082 1.4042 1.4028 1.4114 1.0942 1.4131 1.095 1.4216 1.0961 1.4196 1.0961 1.5178 1.1073 1.1039 1.1036 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 5 4 4 4 6 6 7 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 12 12 31 10 10 10 11 11 33 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 18 18 18 40 40 41 1 1 1 1 1 1 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 3 4 13 4 13 13 5 35 35 6 7 20 7 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 14 15 15 16 36 36 17 37 37 18 38 38 18 39 39 17 19 19 40 41 42 41 42 42 121.0424 113.6164 106.1589 103.5148 110.0706 100.611 116.2206 103.4432 112.6062 104.3283 113.2178 106.2479 115.8668 108.1743 108.4875 116.5037 106.8387 109.0723 108.5032 109.4274 105.9646 115.4496 106.8632 108.5418 110.5666 109.3908 105.5404 118.0467 109.2704 106.0964 108.9391 107.8597 105.9468 115.3975 110.6185 108.6408 109.1436 107.2138 105.2885 115.7576 110.431 106.7929 108.9252 109.0546 105.3506 118.163 107.9132 108.0665 107.9083 108.1222 106.0453 115.6357 109.9265 108.5976 109.7898 106.7919 105.571 118.5224 117.9626 123.4697 117.6832 120.666 121.6455 117.7198 120.0532 122.2118 121.2114 119.3038 119.4844 121.1777 119.3122 119.509 118.7305 120.5685 120.698 110.7877 111.5922 111.5948 107.234 107.3015 108.1215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 13 13 2 2 3 3 4 4 1 1 1 35 35 35 4 4 4 7 7 7 20 20 20 4 4 4 6 6 6 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 1 1 15 15 1 1 14 14 13 13 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 4 4 4 4 4 4 13 13 13 13 13 13 5 5 5 5 5 5 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 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 5 35 5 35 5 35 14 15 14 15 14 15 6 7 20 6 7 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 12 31 32 12 31 32 12 31 32 11 33 34 11 33 34 11 33 34 10 33 34 10 33 34 10 33 34 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 17 19 17 19 16 19 16 19 40 41 42 40 41 -25.4742 98.4629 -158.6253 -34.6883 87.5387 -148.5242 -170.5536 7.0851 -37.9081 139.7305 70.8506 -111.5107 -158.3676 74.7957 -44.1783 82.5682 -44.2685 -163.2425 171.8812 50.4526 -63.6702 -62.9469 175.6245 61.5017 59.0641 -62.3645 -176.4873 73.6787 -49.742 -163.1298 -46.8026 -170.2233 76.3888 -168.647 67.9323 -45.4556 66.8516 -58.3066 -172.1235 -172.6028 62.239 -51.578 -57.4156 177.4262 63.6093 102.7062 -21.8003 -136.903 -135.848 99.6455 -15.4572 -20.0353 -144.5418 100.3555 41.1923 -83.1426 162.8096 166.5129 42.178 -71.8697 -78.9212 156.7439 42.6962 -65.27 172.0728 57.8059 60.0014 -62.6558 -176.9227 173.5641 50.9068 -63.36 -99.475 25.5141 140.5534 25.637 150.626 -94.3346 140.1248 -94.8861 20.1533 65.8309 -59.2286 -173.2179 -171.5094 63.4311 -50.5582 -57.217 177.7235 63.7342 178.2576 -0.916 0.7579 -178.4157 -178.3153 0.2934 -0.8026 177.8062 0.0108 -179.7366 179.1758 -0.5716 0.0795 179.7039 -178.4972 1.1272 -0.6811 178.6958 179.0659 -1.5572 0.6344 -178.7417 -178.9893 1.6346 -87.7311 31.6795 152.7715 91.6335 -148.956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.2309999999999 AuxInfo=1/0/N:19,12,10,11,8,9,6,7,16,17,14,15,18,5,13,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,15.3,17.1,18.1/rA:42SO1O1NCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s6;s7;s8;s9;s10s11;s1;s13;s13;s14;s15;s16s17;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.453502 0.000000 1.451705 2.516201 0.000000 1.718359 2.583063 2.509796 0.000000 2.775888 2.964556 3.848104 1.495938 0.000000 4.037202 4.470978 4.947108 2.443130 1.543949 0.000000 3.429750 3.110516 4.317867 2.518636 1.544479 2.591829 0.000000 5.274482 5.421816 6.335438 3.837490 2.582865 1.532236 3.203326 0.000000 4.394778 4.311808 4.902354 3.250285 2.600025 3.024614 1.533452 3.650890 0.000000 5.966307 5.835338 6.980397 4.603338 3.210650 2.592472 3.063359 1.536421 3.206908 0.000000 5.813468 5.628501 6.419672 4.564219 3.595553 3.555862 2.568589 3.578664 1.536904 2.572072 0.000000 6.281786 6.259974 7.032400 4.808438 3.669379 3.028178 3.205340 2.583397 2.586266 1.536780 1.536335 0.000000 1.724322 2.584043 2.608685 2.708505 3.593984 4.557949 4.662464 5.663408 5.779841 6.660052 7.069844 7.248654 0.000000 2.711944 3.867343 3.025310 3.377966 4.476281 5.119849 5.691142 6.323823 6.619492 7.481434 7.918762 7.986220 1.398776 0.000000 2.709486 2.902604 3.820814 3.632931 4.052392 5.040069 5.057396 5.836261 6.391395 6.805045 7.539346 7.641732 1.399453 2.421749 0.000000 4.009741 4.996854 4.389279 4.613211 5.530335 6.014213 6.840475 7.055221 7.845589 8.331005 9.063313 8.983883 2.422385 1.395335 2.797970 0.000000 4.007569 4.290747 4.972458 4.803157 5.191508 5.945776 6.320551 6.619832 7.652799 7.726727 8.731977 8.677469 2.422592 2.798559 1.394427 2.429893 0.000000 4.527812 5.174035 5.209213 5.214506 5.841466 6.388966 7.118893 7.194833 8.310236 8.447983 9.437013 9.305647 2.803498 2.426553 2.426099 1.405680 1.406394 0.000000 6.019770 6.624282 6.662585 6.641806 7.192472 7.600255 8.509392 8.275625 9.713241 9.590403 10.776023 10.533156 4.295451 3.793463 3.792586 2.512891 2.512944 1.492011 0.000000 2.852906 2.779803 4.183838 2.122771 1.123658 2.179216 2.169328 2.774305 3.521609 3.503374 4.366598 4.337133 3.262841 4.307490 3.339954 5.187909 4.414330 5.238592 6.535334 0.000000 4.070238 4.764617 4.937574 2.560084 2.170495 1.109937 3.524699 2.162711 4.021663 3.522977 4.636475 4.024079 4.217366 4.526112 4.744323 5.273265 5.462007 5.704611 6.831834 2.551619 0.000000 4.455309 4.990548 5.092108 2.750404 2.185083 1.109177 2.819932 2.170548 2.656043 2.827757 3.139349 2.665632 5.204852 5.647286 5.883245 6.639786 6.841777 7.186283 8.424962 3.102849 1.766703 0.000000 2.999100 2.358135 3.814361 2.671954 2.178108 3.527637 1.111988 4.238332 2.180864 4.115870 3.369413 4.244140 4.410923 5.549551 4.792944 6.751995 6.142459 7.011713 8.446236 2.559755 4.321305 3.776313 0.000000 4.239721 3.672464 5.279413 3.433264 2.163689 2.971749 1.111964 3.032901 2.175709 2.568581 2.568547 3.042438 5.279282 6.397520 5.407613 7.434427 6.598291 7.528481 8.849979 2.359612 3.957480 3.369566 1.755604 0.000000 5.284982 5.306524 6.507826 4.094693 2.812528 2.172390 3.560141 1.107872 4.366338 2.164912 4.384709 3.513038 5.422904 6.160176 5.338950 6.744344 6.000608 6.676167 7.673876 2.539837 2.525661 3.088749 4.451365 3.212904 0.000000 6.099489 6.402135 7.079907 4.574756 3.511152 2.152006 4.222047 1.109411 4.450251 2.167150 4.225435 2.956317 6.356200 6.832070 6.572405 7.457277 7.218992 7.641897 8.613203 3.743804 2.404466 2.512434 5.278214 4.108237 1.766303 0.000000 4.300799 4.580735 4.626834 2.932122 2.631176 2.729235 2.183756 3.662104 1.106992 3.555492 2.172998 2.805324 5.621519 6.250170 6.418808 7.483294 7.624541 8.103380 9.492129 3.719322 3.564009 2.046921 2.844886 3.013936 4.505529 4.278049 0.000000 4.585154 4.383535 4.865186 3.759154 3.398223 4.053133 2.164832 4.745736 1.108690 4.227518 2.162269 3.513630 6.151010 7.017484 6.816983 8.317277 8.147538 8.825793 10.273847 4.265990 4.990348 3.656605 2.280365 2.814983 5.407322 5.558871 1.762282 0.000000 5.633632 5.247720 6.725642 4.515374 3.047613 2.982978 2.580689 2.170583 3.053251 1.111432 2.573995 2.176924 6.399365 7.388282 6.421091 8.269591 7.414657 8.287283 9.470600 3.157116 3.966950 3.383220 3.483072 1.760475 2.404975 3.065428 3.695242 3.939914 0.000000 6.990303 6.814668 8.051727 5.648657 4.239507 3.512990 4.120513 2.161088 4.244928 1.107042 3.373833 2.172189 7.567530 8.374718 7.595785 9.126156 8.414120 9.149379 10.197296 4.385459 4.300434 3.766047 5.134507 3.484785 2.533378 2.398755 4.602053 5.223309 1.765265 0.000000 6.549729 6.436350 6.965168 5.298180 4.522437 4.401149 3.500632 4.503382 2.162969 3.504689 1.108696 2.162946 7.898211 8.671579 8.475777 9.864111 9.691167 10.335667 11.693704 5.383675 5.423974 3.767048 4.173739 3.625204 5.393512 4.998770 2.532374 2.402950 3.629559 4.176255 0.000000 6.177123 5.730050 6.885737 5.132215 4.036135 4.225449 2.781596 4.026353 2.174174 2.787229 1.107642 2.174951 7.435461 8.423305 7.743287 9.547413 8.950454 9.791717 11.124540 4.597230 5.334830 4.031962 3.403772 2.405939 4.631578 4.778204 3.088520 2.533481 2.409872 3.422751 1.763334 0.000000 6.205205 6.437272 6.830933 4.589671 3.684438 2.731077 3.555263 2.604694 2.806890 2.182402 2.174723 1.107339 7.112953 7.672968 7.655564 8.660281 8.644267 9.113072 10.322084 4.492905 3.564358 2.057922 4.611495 3.684411 3.687734 2.700219 2.570667 3.763515 3.015752 2.820280 2.535481 3.090672 0.000000 7.381987 7.309895 8.118107 5.915085 4.762574 4.056575 4.224726 3.384851 3.512835 2.168814 2.161050 1.107741 8.344121 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6.568358 7.339694 4.851048 3.755132 3.117531 3.310807 2.636932 2.664230 1.557192 1.553197 0.000000 1.883071 2.818604 2.881815 2.888100 3.651557 4.604543 4.722127 5.728003 5.901924 6.807948 7.182157 7.393307 0.000000 2.836030 4.108738 3.251581 3.436866 4.415533 5.009736 5.681580 6.210149 6.686766 7.464320 7.940222 8.000729 1.404222 0.000000 2.826819 3.020087 4.046991 3.861281 4.181413 5.200161 5.109420 6.033955 6.495218 7.045276 7.664186 7.848187 1.402770 2.472302 0.000000 4.146084 5.218405 4.612465 4.699717 5.476765 5.913001 6.815065 6.925220 7.908501 8.280830 9.071429 8.985895 2.409478 1.411439 2.834740 0.000000 4.141474 4.424152 5.199255 5.016119 5.292853 6.073900 6.352480 6.769687 7.750160 7.909885 8.834470 8.852495 2.410111 2.835651 1.413085 2.444626 0.000000 4.683273 5.367045 5.450907 5.378828 5.867158 6.402593 7.121146 7.190810 8.395245 8.494828 9.489612 9.387776 2.800616 2.468315 2.467579 1.421588 1.419569 0.000000 6.200986 6.832651 6.922518 6.822084 7.227917 7.617621 8.514957 8.257425 9.806327 9.610383 10.825104 10.605562 4.318185 3.856699 3.857581 2.553253 2.553161 1.517758 0.000000 2.891065 3.046604 4.379163 2.103508 1.109157 2.170642 2.178400 2.869057 3.552350 3.693010 4.433485 4.464019 3.197680 4.113662 3.397653 4.996424 4.433200 5.145777 6.456745 0.000000 4.141815 5.043656 5.090656 2.513240 2.150889 1.106317 3.541889 2.170225 4.109988 3.573606 4.689990 4.122804 4.215649 4.354606 4.885608 5.123856 5.577547 5.693917 6.831960 2.473207 0.000000 4.518271 5.263235 5.246898 2.662681 2.181080 1.107392 2.894389 2.183035 2.789303 2.906625 3.230438 2.787998 5.249287 5.544357 6.024468 6.553514 6.960558 7.207935 8.454313 3.084329 1.767535 0.000000 3.005854 2.424843 4.093985 2.690249 2.154328 3.535749 1.105607 4.285037 2.203245 4.279411 3.454976 4.356324 4.424355 5.528460 4.756402 6.709326 6.097520 6.969604 8.411361 2.520931 4.292104 3.815718 0.000000 4.312420 3.837157 5.579637 3.468085 2.175928 3.006061 1.104830 3.100151 2.187554 2.752976 2.647690 3.166667 5.297253 6.333692 5.426476 7.339013 6.582085 7.462660 8.776615 2.400133 3.957450 3.446562 1.759984 0.000000 5.466860 5.679569 6.811752 4.155222 2.880159 2.182617 3.611309 1.109568 4.422258 2.185016 4.408004 3.557456 5.481747 6.032861 5.548432 6.584553 6.148937 6.645334 7.619303 2.667545 2.511716 3.096165 4.493739 3.260771 0.000000 6.210087 6.730166 7.272619 4.538744 3.534346 2.140389 4.274892 1.109181 4.520032 2.170561 4.265131 3.022233 6.380116 6.655715 6.760036 7.271200 7.365793 7.611491 8.570774 3.803792 2.391445 2.487087 5.310913 4.182257 1.771352 0.000000 4.342387 4.722060 4.799495 2.922157 2.681128 2.878538 2.208452 3.797695 1.111657 3.711797 2.185711 2.926132 5.760280 6.337140 6.563576 7.592667 7.781650 8.251552 9.662852 3.759365 3.733081 2.243945 2.823779 3.048518 4.631611 4.413648 0.000000 4.686524 4.480302 5.201841 3.846115 3.446571 4.151220 2.179627 4.805437 1.107307 4.316355 2.157138 3.563775 6.320428 7.176549 6.912046 8.463533 8.244271 8.953589 10.410118 4.294616 5.103449 3.814179 2.315938 2.786774 5.451525 5.626186 1.763820 0.000000 5.998298 5.758471 7.272417 4.757790 3.292403 3.120556 2.850505 2.201981 3.240820 1.106463 2.666759 2.183287 6.658073 7.496789 6.732051 8.322528 7.649345 8.402828 9.544168 3.462909 4.071928 3.537682 3.779579 2.062098 2.422020 3.067904 3.916135 4.093332 0.000000 7.227944 7.256986 8.418138 5.725983 4.367518 3.542448 4.301463 2.155669 4.372046 1.108200 3.467356 2.186256 7.703283 8.311648 7.857752 9.019758 8.608280 9.165729 10.174796 4.601261 4.298583 3.787660 5.341393 3.730063 2.556685 2.346797 4.745705 5.331489 1.761128 0.000000 6.619693 6.598103 7.196100 5.278565 4.541251 4.445539 3.548595 4.531508 2.168076 3.551491 1.109608 2.168766 8.007887 8.702201 8.589682 9.888565 9.791783 10.399449 11.759126 5.433078 5.483398 3.853811 4.248935 3.697102 5.417139 5.038928 2.509654 2.399863 3.702325 4.248812 0.000000 6.301632 5.931864 7.215679 5.173486 4.080730 4.267869 2.843467 4.049318 2.170648 2.845498 1.110362 2.172139 7.549842 8.450574 7.854248 9.546270 9.029611 9.822086 11.142259 4.687492 5.374094 4.118794 3.516981 2.491303 4.647382 4.816854 3.089395 2.485887 2.481565 3.554034 1.773476 0.000000 6.405997 6.797001 7.138668 4.657641 3.811236 2.876026 3.696021 2.689687 2.929901 2.198453 2.193175 1.109410 7.314941 7.741328 7.933231 8.731182 8.900462 9.277134 10.483940 4.644237 3.733737 2.233211 4.746248 3.828517 3.767515 2.777570 2.755078 3.873962 3.057625 2.765459 2.524183 3.094623 0.000000 7.537417 7.590328 8.415703 5.957340 4.847422 4.166442 4.307197 3.469050 3.560017 2.180317 2.152945 1.108238 8.487560 9.096312 8.899704 10.056089 9.881166 10.430215 11.613003 5.504106 5.124143 3.813922 5.308872 4.031362 4.316266 3.667057 3.863044 4.301420 2.741447 2.301878 2.391949 2.484176 1.766084 0.000000 2.342311 3.374494 2.666746 1.040782 2.132516 2.836180 2.708558 4.311732 2.931376 4.953550 4.315168 4.771672 3.700410 4.131075 4.767227 5.465798 5.957080 6.267622 7.720540 2.986445 3.084533 2.668061 2.819936 3.767284 4.816265 4.930376 2.339760 3.355502 5.081707 6.013846 4.832340 5.030421 4.481854 5.844575 0.000000 2.949123 4.466458 2.891351 3.300707 4.523028 4.987119 5.773995 6.334420 6.553387 7.575401 7.838537 7.921274 2.176365 1.094235 3.455778 2.193202 3.929593 3.467179 4.744948 4.486450 4.318022 5.312359 5.668589 6.561953 6.342243 6.699009 6.039528 7.017312 7.718690 8.455951 8.492010 8.465164 7.536015 9.015321 3.763427 0.000000 2.923035 2.499535 4.296638 4.037171 4.112141 5.319965 4.738943 6.031864 6.201369 6.836955 7.337731 7.648937 2.169189 3.452262 1.095025 3.929086 2.201257 3.470637 4.752570 3.268766 5.224187 6.162557 4.257575 4.929586 5.516706 6.884933 6.445896 6.527858 6.363428 7.659969 8.285182 7.385596 7.879153 8.664602 4.903875 4.340935 0.000000 5.005545 6.207890 5.239924 5.404358 6.260921 6.513118 7.659969 7.539589 8.648191 8.962463 9.787873 9.621959 3.405668 2.169802 3.930816 1.096112 3.438452 2.180881 2.755790 5.875088 5.618434 7.065309 7.616898 8.226752 7.255009 7.751182 8.225323 9.231275 9.107321 9.663991 10.558062 10.340275 9.263152 10.679421 6.081195 2.522158 5.025042 0.000000 4.997939 4.991417 6.138324 5.887852 5.972955 6.771325 6.916805 7.284547 8.389063 8.345877 9.394425 9.399592 3.405957 3.931705 2.171358 3.438922 1.096095 2.179319 2.756940 5.007548 6.340408 7.726369 6.639341 6.996075 6.540824 7.908868 8.533072 8.870917 7.989561 8.972513 10.396144 9.479227 9.545267 10.385177 6.851944 5.025575 2.533639 4.345502 0.000000 6.668372 7.323793 7.502924 7.016461 7.266696 7.458629 8.615350 7.938751 9.891366 9.332555 10.783922 10.410015 4.811804 4.337302 4.358668 3.066952 3.095072 2.173191 1.107341 6.477921 6.622788 8.328954 8.645497 8.799686 7.248758 8.147161 9.747687 10.589938 9.330187 9.794005 11.738611 11.108576 10.274753 11.371121 7.950010 5.181338 5.221238 3.166613 3.216550 0.000000 6.690194 7.472739 7.181005 7.339074 7.911811 8.256196 9.238970 9.000596 10.453662 10.399399 11.525948 11.314033 4.839953 4.113761 4.611441 2.723943 3.421414 2.180668 1.103900 7.236383 7.405553 9.008339 9.122635 9.591971 8.442370 9.252392 10.216102 11.038312 10.397061 10.986658 12.412793 11.913046 11.108512 12.338428 8.162090 4.834174 5.572384 2.522687 3.740299 1.780205 0.000000 6.688850 7.091123 7.476673 7.477550 7.799044 8.312248 8.977223 8.877997 10.348701 10.151939 11.366866 11.206352 4.840572 4.620333 4.105770 3.433823 2.709911 2.180499 1.103636 6.941004 7.610974 9.201837 8.792279 9.160568 8.160793 9.267614 10.301874 10.903224 9.980369 10.704342 12.333990 11.591471 11.175503 12.202188 8.398917 5.580746 4.829073 3.759087 2.496381 1.780765 1.787309 0.000000 0.5856608 0.1691154 0.1467851 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= 237 237 237 237 237 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 66897 LenC2= 11739 LenP2D= 36535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.32D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 237 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1186.58067223632 -1186.60481523204 -0.024142995720 -1187.09914431282 -0.494329080779 -1187.13896900145 -0.039824688628 -1187.27887674382 -0.139907742374 -1187.28183409353 -0.002957349706 -1187.28314318432 -0.001309090795 -1187.28345191188 -0.000308727559 -1187.28346108532 -0.000009173441 -1187.28287998224 0.000581103080 -1187.28288152030 -0.000001538061 -1187.28288104166 0.000000478644 -1187.28288207240 -0.000001030737 -1187.28288208375 -0.000000011356 -1187.28288208801 -0.000000004254 -1187.28288208827 -0.000000000260 -1187.28288208828 -0.000000000015 -1187.28288208833 -0.000000000051 -1187.28288209 18 1.183934923094e+03 -6.101081098820e+03 2.070589596156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.87684034e-01 2.12734303e+00 1.71348119e-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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011390986 0.103025564 0.039509308 -0.044046840 -0.041600789 -0.168283475 0.030563190 -0.130040173 0.122246116 -0.033989613 0.032641843 0.011928749 0.010996844 0.003425015 -0.002875503 0.007620679 0.002307883 0.004150480 0.003884544 -0.005819764 -0.016912929 0.001398367 0.008155451 -0.000355386 -0.004107636 -0.009829938 0.000893336 -0.001636374 0.005755879 -0.010884716 -0.008161099 -0.005026113 0.006873003 -0.009685841 0.002000062 0.000920768 0.048073424 0.036525124 -0.005490615 -0.005044821 -0.006443874 0.015601369 -0.012215044 -0.003106762 -0.014391236 -0.000694740 -0.001278007 0.000480123 0.001800964 0.000404658 0.001078263 0.005560843 0.003156012 -0.002220113 0.011231905 0.007660364 -0.000743098 -0.003000467 -0.003043147 0.007540825 0.000082296 -0.002393675 -0.002243660 0.002115834 0.000097016 -0.000499650 0.001505422 0.005573513 0.003186642 0.002192587 -0.004956182 0.003644545 0.001712299 0.000456241 -0.000144901 -0.000559719 -0.000754331 0.000612814 -0.001219542 -0.000920908 0.002113159 -0.000621189 0.001039013 0.000396112 -0.004217864 0.005624659 0.002609556 0.001116923 0.001340791 -0.000056597 -0.000510965 -0.000235623 0.000988088 0.001045931 0.000446143 -0.001374513 -0.000954439 -0.000109128 0.000763790 -0.000523586 -0.000951019 -0.000059026 0.007848590 -0.005990696 0.000080068 -0.001192003 -0.001247849 -0.000313230 -0.000543587 -0.001517941 0.001419306 0.002936154 0.000715401 0.003694482 0.001745794 0.001776605 -0.004111473 -0.000424813 0.004263495 0.000597394 0.001210598 -0.000991748 0.003315715 0.000097980 -0.000133066 -0.003683890 0.168283475 0.026067827 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1187.35685336070 -1187.35686645519 -0.000013094493 -1187.35686075987 0.000005695323 -1187.35686680760 -0.000006047725 -1187.35686705418 -0.000000246584 -1187.35686707504 -0.000000020857 -1187.35686707788 -0.000000002847 -1187.35686707791 -0.000000000025 -1187.35686707794 -0.000000000035 -1187.35686708 9 1.182186014222e+03 -6.000809676618e+03 2.021849916850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.293287 -18.758053 -18.756991 -14.027808 -9.956007 -9.943230 -9.940204 -9.934056 -9.932915 -9.926587 -9.926440 -9.907949 -9.897183 -9.897055 -9.893250 -9.891606 -9.891316 -9.890892 -9.887709 -7.884237 -5.904001 -5.902604 -5.901327 -0.966718 -0.871353 -0.830526 -0.806381 -0.738656 -0.729953 -0.700139 -0.697799 -0.689585 -0.657630 -0.616749 -0.613194 -0.596564 -0.573656 -0.539357 -0.531175 -0.524222 -0.489461 -0.482339 -0.453154 -0.440465 -0.433602 -0.424206 -0.417736 -0.407101 -0.400728 -0.398625 -0.391548 -0.389412 -0.383082 -0.374349 -0.371053 -0.365931 -0.356289 -0.339930 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PT6106.200S 2018-02-16T18:25:45.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O N 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 1.109932 -0.560547 -0.567182 -0.660657 -0.067061 -0.402310 -0.413384 -0.435199 -0.375456 -0.401574 -0.437984 -0.370520 -0.052486 -0.229588 -0.259911 -0.380696 -0.378632 0.483078 -0.816168 0.225139 0.224238 0.195111 0.281312 0.193875 0.200435 0.207123 0.172803 0.210767 0.201279 0.211836 0.205283 0.209312 0.191661 0.200953 0.330490 0.270569 0.280798 0.247969 0.248132 0.242577 0.232238 0.232442 0.00000 -9.94323 -9.94020 -9.93406 -9.93291 -9.92659 -9.92644 -9.90795 -9.89718 -9.89706 -9.89325 -9.89161 -9.89132 -9.89089 -9.88771 -7.88424 -5.90400 -5.90260 -5.90133 -0.96672 -0.87135 -0.83053 -0.80638 -0.73866 -0.72995 -0.70014 -0.69780 -0.68958 -0.65763 -0.61675 -0.61319 -0.59656 -0.57366 -0.53936 -0.53117 -0.52422 -0.48946 -0.48234 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.29329 -18.75805 -18.75699 -14.02781 -9.95601 -9.94323 -9.94020 -9.93406 -9.93291 -9.92659 -9.92644 -9.90795 -9.89718 -9.89706 -9.89325 -9.89161 -9.89132 -9.89089 -9.88771 -7.88424 -5.90400 -5.90260 -5.90133 -0.96672 -0.87135 -0.83053 -0.80638 -0.73866 -0.72995 -0.70014 -0.69780 -0.68958 -0.65763 -0.61675 -0.61319 -0.59656 -0.57366 -0.53936 -0.53117 -0.52422 -0.48946 -0.48234 -0.45315 -0.44046 -0.43360 -0.42421 -0.41774 -0.40710 -0.40073 -0.39863 -0.39155 -0.38941 -0.38308 -0.37435 -0.37105 -0.36593 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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 H 1S 2S 21 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|21 H 1S|2S|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 0.74106 1.22733 0.97840 1.00435 1.14321 0.59676 1.79762 1.79650 1.79612 0.20992 0.20925 0.20801 0.69861 0.69169 0.70118 0.52641 0.45532 0.28102 1.13285 0.85892 0.97774 1.01549 1.21347 1.18935 0.86031 0.49475 0.48683 0.31080 1.13287 0.85889 0.97992 1.01545 1.22077 1.04886 0.98982 0.50303 0.40018 0.38842 1.15981 0.83041 0.85952 0.89349 0.96894 0.96707 0.97335 0.28545 0.29111 0.29458 1.17444 0.81405 0.73515 0.58174 0.86292 0.84323 0.85571 0.14646 0.03251 0.10119 1.17431 0.81416 0.72426 0.63129 0.91432 0.85759 0.88295 0.12881 0.07908 0.16177 1.17428 0.81416 0.72136 0.64882 0.87105 0.91069 0.88282 0.05559 0.19673 0.14412 1.17432 0.81424 0.72451 0.62758 0.87119 0.87734 0.89744 0.11419 0.17001 0.14763 1.17431 0.81425 0.72316 0.63245 0.85648 0.90326 0.89000 0.06227 0.16480 0.14440 1.17431 0.81424 0.72421 0.62664 0.85832 0.90383 0.88633 0.09756 0.13825 0.17587 1.17433 0.81424 0.72562 0.61924 0.87432 0.85935 0.90798 0.15653 0.08846 0.20594 1.17432 0.81426 0.72418 0.63159 0.89949 0.85526 0.89302 0.13357 0.07365 0.16129 1.17445 0.81390 0.75065 0.57346 0.80653 0.81733 0.94920 0.06243 0.13182 -0.05468 1.17439 0.81404 0.75713 0.53372 0.85237 0.81387 0.94474 0.07882 0.12980 0.13472 1.17439 0.81404 0.75519 0.54650 0.86020 0.81557 0.93695 0.10854 0.13705 0.11763 1.17440 0.81406 0.75339 0.55093 0.85973 0.82033 0.92903 0.15913 0.18073 0.12122 1.17440 0.81406 0.75289 0.55194 0.85443 0.82067 0.93416 0.13584 0.17936 0.15115 1.17446 0.81405 0.76276 0.38726 0.84207 0.80165 0.91548 -0.00728 0.08607 -0.22760 1.17419 0.81433 0.72357 0.73260 0.88980 0.90594 0.93863 0.17403 0.19493 0.25177 0.51574 0.24636 0.51150 0.26593 0.51557 0.28535 0.50984 0.21742 0.51588 0.28447 0.51377 0.28717 0.51449 0.28191 0.51478 0.31223 0.51501 0.27688 0.51714 0.28190 0.51624 0.27802 0.51494 0.28281 0.51389 0.28539 0.51442 0.29551 0.51546 0.29035 0.49046 0.20343 0.50851 0.21358 0.50577 0.19998 0.51442 0.24319 0.51451 0.24241 0.50576 0.25321 0.50916 0.25967 0.50950 0.25988 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 S O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.937242 -0.540502 -0.538211 -0.523733 -0.147394 -0.368531 -0.419643 -0.418443 -0.365401 -0.399557 -0.426037 -0.360612 -0.025087 -0.233612 -0.266054 -0.362941 -0.368897 0.451079 -0.799805 0.237894 0.222562 0.199077 0.272743 0.199653 0.199060 0.203601 0.172982 0.208104 0.200959 0.205739 0.202251 0.200717 0.190067 0.194186 0.306106 0.277904 0.294245 0.242392 0.243081 0.241030 0.231169 0.230615 0.00000 1.37222971e-01 2.36350458e+00 -3.73348796e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3488 6.0074 -0.0949 6.0183 -100.4572 -137.4497 -122.2175 12.0887 -2.6023 -0.1651 19.5842 -17.4082 -2.1760 12.0887 -2.6023 -0.1651 75.8977 50.1486 -26.8385 -9.0143 43.4252 -7.2760 18.3427 14.7799 -15.0182 5.9130 -7336.2897 -1964.4185 -666.3284 247.8919 15.9172 87.6351 85.6020 0.9415 49.5429 -1552.7564 -1334.0543 -467.8867 15.0599 -20.6548 41.2640 0 -1187.3568671 7.879E-9 2.393E-5 14.5603946,-12.9425836,-1.617811,8.9876301,-1.934763,-0.1227574 C01 [X(C15H23N1O2S1)] 0.137223 2.3635046 -0.0373349 @ 0.000103593 0.000115176 0.000000687 -0.000022217 -0.000016739 -0.000041888 0.000017504 -0.000042969 0.000074019 -0.000067023 0.000030769 -0.000020925 0.000018405 -0.000031761 0.000037172 0.000001481 -0.000001429 -0.000001565 -0.000008688 0.000001131 0.000000901 -0.000001765 0.000008507 -0.000012721 0.000001425 0.000003392 0.000023759 -0.000001766 -0.000017328 -0.000011618 -0.000006939 -0.000013322 -0.000012775 0.000007521 0.000006711 0.000003422 -0.000098567 -0.000086528 0.000015554 0.000038254 0.000035136 -0.000004407 0.000019781 0.000005940 0.000018340 -0.000030074 0.000008124 0.000011336 0.000013042 -0.000012511 0.000007857 -0.000003152 0.000003433 -0.000024208 0.000003068 0.000003319 -0.000012451 0.000007193 -0.000003714 -0.000006493 -0.000002187 0.000011198 -0.000010415 -0.000006791 0.000011678 -0.000002368 0.000000203 -0.000010124 0.000009849 0.000000503 -0.000009925 0.000004132 -0.000006960 -0.000005473 -0.000012824 -0.000004590 0.000001770 -0.000015013 0.000004584 0.000006828 0.000001261 0.000004633 -0.000001623 0.000011253 0.000006340 -0.000010723 -0.000006289 -0.000001054 -0.000005392 -0.000015592 0.000002164 0.000001494 -0.000001477 0.000000407 -0.000009895 0.000004751 0.000000465 0.000001987 -0.000004943 0.000003319 -0.000000055 -0.000005165 0.000023667 0.000021363 0.000005937 0.000000289 0.000012788 0.000006009 0.000001021 -0.000009680 0.000004757 -0.000002334 0.000013528 -0.000002138 -0.000003426 -0.000012346 -0.000000623 -0.000001643 -0.000004812 0.000003099 0.000002576 -0.000002166 -0.000013443 -0.000012262 0.000004243 -0.000004753 258.2309999999999 AuxInfo=1/0/N:19,12,10,11,8,9,6,7,16,17,14,15,18,5,13,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,15.3,17.1,18.1/rA:42SO1O1NCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s6;s7;s8;s9;s10s11;s1;s13;s13;s14;s15;s16s17;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000260972 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H23NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.2309999999999 0 1 AuxInfo=1/0/N:19,12,10,11,8,9,6,7,16,17,14,15,18,5,13,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,15.3,17.1,18.1/rA:42SO1O1NCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s6;s7;s8;s9;s10s11;s1;s13;s13;s14;s15;s16s17;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9875.inp" -scrdir="/scratch/" chk=000260972-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 000260972 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 32 16 16 14 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 31.9720718 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 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 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 (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| 0.000239 0.000075 0.119651 0.026455 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.334162e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1609.4168561420 244 560 244 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.2309999999999 AuxInfo=1/0/N:19,12,10,11,8,9,6,7,16,17,14,15,18,5,13,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,15.3,17.1,18.1/rA:42SO1O1NCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s6;s7;s8;s9;s10s11;s1;s13;s13;s14;s15;s16s17;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.637699 0.000000 1.628968 2.843760 0.000000 1.870321 2.938420 2.752387 0.000000 2.871331 3.255411 4.099662 1.503727 0.000000 4.139051 4.775735 5.158760 2.413279 1.551713 0.000000 3.502186 3.288145 4.614874 2.554727 1.555877 2.633471 0.000000 5.427210 5.770845 6.604232 3.857405 2.636491 1.548694 3.263699 0.000000 4.471763 4.463345 5.175269 3.275999 2.631528 3.107791 1.556541 3.717946 0.000000 6.195217 6.237874 7.355570 4.697825 3.339716 2.662192 3.217360 1.556344 3.321104 0.000000 5.914919 5.832618 6.698656 4.572247 3.628259 3.602990 2.627777 3.607472 1.552333 2.632506 0.000000 6.446192 6.568358 7.339694 4.851049 3.755133 3.117531 3.310807 2.636932 2.664230 1.557192 1.553196 0.000000 1.883071 2.818604 2.881814 2.888099 3.651557 4.604543 4.722127 5.728004 5.901925 6.807949 7.182158 7.393308 0.000000 2.836030 4.108738 3.251582 3.436865 4.415532 5.009735 5.681580 6.210149 6.686766 7.464320 7.940222 8.000729 1.404222 0.000000 2.826819 3.020087 4.046991 3.861281 4.181413 5.200162 5.109420 6.033956 6.495218 7.045276 7.664187 7.848188 1.402770 2.472301 0.000000 4.146084 5.218405 4.612466 4.699716 5.476764 5.913000 6.815065 6.925220 7.908500 8.280830 9.071429 8.985895 2.409478 1.411439 2.834740 0.000000 4.141475 4.424153 5.199255 5.016119 5.292853 6.073900 6.352480 6.769688 7.750160 7.909886 8.834471 8.852496 2.410111 2.835651 1.413085 2.444625 0.000000 4.683274 5.367046 5.450908 5.378828 5.867158 6.402593 7.121146 7.190810 8.395245 8.494829 9.489613 9.387777 2.800616 2.468316 2.467579 1.421588 1.419569 0.000000 6.200986 6.832651 6.922518 6.822084 7.227916 7.617621 8.514957 8.257425 9.806327 9.610384 10.825105 10.605563 4.318185 3.856699 3.857581 2.553253 2.553161 1.517757 0.000000 2.891065 3.046604 4.379162 2.103508 1.109157 2.170643 2.178400 2.869058 3.552350 3.693010 4.433485 4.464019 3.197680 4.113661 3.397653 4.996423 4.433200 5.145778 6.456745 0.000000 4.141816 5.043656 5.090656 2.513240 2.150889 1.106317 3.541889 2.170225 4.109988 3.573606 4.689990 4.122804 4.215650 4.354606 4.885608 5.123856 5.577548 5.693917 6.831960 2.473208 0.000000 4.518271 5.263235 5.246898 2.662681 2.181080 1.107392 2.894389 2.183034 2.789304 2.906626 3.230439 2.787999 5.249287 5.544356 6.024468 6.553513 6.960558 7.207935 8.454313 3.084329 1.767534 0.000000 3.005855 2.424844 4.093985 2.690249 2.154328 3.535750 1.105606 4.285037 2.203245 4.279411 3.454976 4.356324 4.424355 5.528460 4.756402 6.709326 6.097521 6.969605 8.411362 2.520931 4.292104 3.815718 0.000000 4.312420 3.837157 5.579637 3.468085 2.175928 3.006061 1.104831 3.100151 2.187555 2.752976 2.647690 3.166668 5.297254 6.333692 5.426476 7.339013 6.582085 7.462660 8.776614 2.400133 3.957450 3.446562 1.759984 0.000000 5.466860 5.679568 6.811752 4.155222 2.880159 2.182617 3.611309 1.109568 4.422258 2.185016 4.408004 3.557456 5.481748 6.032860 5.548433 6.584553 6.148937 6.645334 7.619303 2.667545 2.511716 3.096165 4.493739 3.260770 0.000000 6.210088 6.730166 7.272620 4.538745 3.534347 2.140389 4.274893 1.109181 4.520033 2.170561 4.265132 3.022233 6.380117 6.655714 6.760036 7.271200 7.365793 7.611492 8.570774 3.803792 2.391445 2.487087 5.310913 4.182258 1.771352 0.000000 4.342388 4.722060 4.799496 2.922157 2.681128 2.878538 2.208452 3.797694 1.111657 3.711796 2.185711 2.926131 5.760280 6.337140 6.563576 7.592667 7.781651 8.251553 9.662852 3.759365 3.733081 2.243945 2.823779 3.048518 4.631610 4.413648 0.000000 4.686524 4.480302 5.201840 3.846115 3.446571 4.151220 2.179626 4.805437 1.107306 4.316355 2.157139 3.563775 6.320428 7.176549 6.912045 8.463533 8.244271 8.953589 10.410118 4.294616 5.103448 3.814179 2.315937 2.786774 5.451525 5.626186 1.763820 0.000000 5.998298 5.758470 7.272416 4.757790 3.292403 3.120556 2.850505 2.201981 3.240819 1.106463 2.666759 2.183288 6.658073 7.496788 6.732051 8.322527 7.649345 8.402828 9.544168 3.462909 4.071928 3.537682 3.779578 2.062097 2.422020 3.067905 3.916134 4.093331 0.000000 7.227944 7.256986 8.418138 5.725983 4.367519 3.542448 4.301463 2.155669 4.372046 1.108200 3.467356 2.186257 7.703284 8.311648 7.857752 9.019758 8.608281 9.165729 10.174797 4.601261 4.298583 3.787661 5.341393 3.730063 2.556685 2.346797 4.745705 5.331489 1.761129 0.000000 6.619693 6.598103 7.196100 5.278565 4.541252 4.445539 3.548596 4.531509 2.168077 3.551492 1.109609 2.168766 8.007888 8.702201 8.589683 9.888565 9.791784 10.399450 11.759126 5.433078 5.483398 3.853812 4.248934 3.697103 5.417139 5.038929 2.509654 2.399863 3.702325 4.248813 0.000000 6.301632 5.931864 7.215679 5.173486 4.080731 4.267869 2.843467 4.049318 2.170649 2.845498 1.110362 2.172139 7.549843 8.450574 7.854248 9.546270 9.029611 9.822087 11.142259 4.687492 5.374094 4.118794 3.516981 2.491304 4.647381 4.816854 3.089395 2.485888 2.481564 3.554034 1.773476 0.000000 6.405997 6.797000 7.138668 4.657641 3.811237 2.876026 3.696021 2.689687 2.929902 2.198454 2.193175 1.109410 7.314941 7.741327 7.933231 8.731182 8.900462 9.277135 10.483939 4.644237 3.733736 2.233211 4.746248 3.828517 3.767514 2.777571 2.755077 3.873962 3.057625 2.765460 2.524184 3.094623 0.000000 7.537418 7.590328 8.415703 5.957340 4.847423 4.166443 4.307197 3.469050 3.560018 2.180317 2.152945 1.108239 8.487561 9.096312 8.899704 10.056089 9.881167 10.430216 11.613003 5.504107 5.124143 3.813923 5.308872 4.031363 4.316266 3.667058 3.863043 4.301420 2.741448 2.301878 2.391949 2.484176 1.766085 0.000000 2.342311 3.374494 2.666746 1.040782 2.132515 2.836180 2.708557 4.311732 2.931375 4.953550 4.315168 4.771671 3.700410 4.131075 4.767227 5.465798 5.957080 6.267622 7.720540 2.986445 3.084533 2.668061 2.819936 3.767284 4.816265 4.930376 2.339760 3.355502 5.081706 6.013845 4.832340 5.030420 4.481853 5.844575 0.000000 2.949123 4.466458 2.891351 3.300707 4.523027 4.987119 5.773995 6.334421 6.553387 7.575402 7.838538 7.921274 2.176365 1.094235 3.455778 2.193202 3.929593 3.467179 4.744948 4.486450 4.318023 5.312358 5.668590 6.561953 6.342243 6.699010 6.039528 7.017312 7.718689 8.455951 8.492011 8.465164 7.536015 9.015322 3.763428 0.000000 2.923035 2.499535 4.296638 4.037170 4.112141 5.319965 4.738943 6.031864 6.201368 6.836955 7.337731 7.648937 2.169190 3.452263 1.095026 3.929086 2.201258 3.470637 4.752571 3.268766 5.224187 6.162557 4.257576 4.929586 5.516706 6.884933 6.445896 6.527858 6.363427 7.659969 8.285182 7.385596 7.879153 8.664602 4.903875 4.340936 0.000000 5.005545 6.207890 5.239924 5.404357 6.260920 6.513117 7.659968 7.539589 8.648190 8.962463 9.787873 9.621959 3.405668 2.169802 3.930816 1.096111 3.438452 2.180881 2.755790 5.875087 5.618434 7.065308 7.616898 8.226752 7.255008 7.751182 8.225323 9.231274 9.107321 9.663991 10.558062 10.340274 9.263151 10.679421 6.081195 2.522157 5.025042 0.000000 4.997939 4.991417 6.138324 5.887852 5.972955 6.771325 6.916805 7.284547 8.389062 8.345877 9.394425 9.399592 3.405957 3.931705 2.171358 3.438922 1.096096 2.179319 2.756940 5.007547 6.340408 7.726369 6.639341 6.996074 6.540824 7.908868 8.533072 8.870917 7.989561 8.972513 10.396145 9.479227 9.545267 10.385177 6.851944 5.025575 2.533639 4.345502 0.000000 6.668373 7.323793 7.502924 7.016461 7.266696 7.458630 8.615350 7.938752 9.891367 9.332556 10.783923 10.410016 4.811805 4.337302 4.358668 3.066953 3.095072 2.173191 1.107342 6.477921 6.622789 8.328954 8.645498 8.799686 7.248759 8.147161 9.747687 10.589938 9.330187 9.794006 11.738612 11.108576 10.274753 11.371122 7.950011 5.181338 5.221238 3.166613 3.216551 0.000000 6.690194 7.472738 7.181005 7.339073 7.911810 8.256196 9.238970 9.000596 10.453662 10.399400 11.525948 11.314033 4.839953 4.113760 4.611441 2.723943 3.421413 2.180667 1.103899 7.236383 7.405553 9.008338 9.122635 9.591970 8.442370 9.252392 10.216102 11.038311 10.397060 10.986658 12.412793 11.913045 11.108511 12.338428 8.162090 4.834173 5.572384 2.522687 3.740299 1.780205 0.000000 6.688851 7.091123 7.476673 7.477550 7.799043 8.312248 8.977223 8.877998 10.348701 10.151940 11.366867 11.206352 4.840572 4.620333 4.105770 3.433824 2.709911 2.180499 1.103637 6.941004 7.610975 9.201837 8.792280 9.160568 8.160794 9.267615 10.301875 10.903224 9.980369 10.704343 12.333990 11.591471 11.175503 12.202189 8.398917 5.580746 4.829074 3.759087 2.496381 1.780765 1.787309 0.000000 C15H23NO2S 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 0 258.2309999999999 AuxInfo=1/0/N:19,12,10,11,8,9,6,7,16,17,14,15,18,5,13,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,15.3,17.1,18.1/rA:42SO1O1NCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s6;s7;s8;s9;s10s11;s1;s13;s13;s14;s15;s16s17;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5856608 0.1691154 0.1467851 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= 13530 NPrTT= 66897 LenC2= 11739 LenP2D= 36535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.32D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 236 237 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1186.61698261901 -1186.25304062130 0.363941997708 -1186.59644707464 -0.343406453343 -1186.20465154935 0.391795525286 -1187.32814701407 -1.123495464716 -1187.22686810677 0.101278907302 -1187.34402777532 -0.117159668552 -1187.35611149066 -0.012083715344 -1187.35691487338 -0.000803382717 -1187.35698002103 -0.000065147648 -1187.35698752023 -0.000007499198 -1187.35673818532 0.000249334904 -1187.35673710427 0.000001081050 -1187.35673889448 -0.000001790205 -1187.35673916736 -0.000000272884 -1187.35673963761 -0.000000470251 -1187.35673965026 -0.000000012648 -1187.35673965280 -0.000000002539 -1187.35673965313 -0.000000000332 -1187.35673965318 -0.000000000054 -1187.35673965314 0.000000000039 -1187.35673965 21 1.182186576345e+03 -6.000810040961e+03 2.021849868821e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086269. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 3.54D+02 6.82D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 2.10D+02 3.18D+00. 126 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 4.40D-01 1.26D-01. 126 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.76D-04 9.88D-04. 69 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.49D-08 1.17D-05. 6 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.07D-12 1.00D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 5.80D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 582 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.263 -23.559 184.891 2.346 4.592 171.524 350.225 -40.735 344.177 9.738 14.526 412.718 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3595.800S 2018-02-16T18:40:55.000+01:00 -88.29329 -18.75806 -18.75699 -14.02782 -9.95600 -9.94323 -9.94020 -9.93406 -9.93291 -9.92659 -9.92644 -9.90795 -9.89719 -9.89705 -9.89323 -9.89160 -9.89130 -9.89089 -9.88770 -7.88424 -5.90400 -5.90261 -5.90133 -0.96672 -0.87135 -0.83053 -0.80638 -0.73865 -0.72995 -0.70014 -0.69780 -0.68958 -0.65763 -0.61675 -0.61319 -0.59657 -0.57366 -0.53936 -0.53117 -0.52422 -0.48946 -0.48234 -0.45316 -0.44046 -0.43360 -0.42420 -0.41773 -0.40710 -0.40073 -0.39863 -0.39154 -0.38941 -0.38308 -0.37435 -0.37105 -0.36594 -0.35629 -0.33993 -0.33581 -0.33022 -0.32166 -0.31888 -0.31416 -0.29975 -0.29567 -0.29031 -0.27210 -0.26610 -0.26270 -0.25166 -0.24722 -0.24624 -0.24033 -0.23342 -0.23015 -0.21213 -0.08144 -0.07239 -0.05993 -0.01304 0.00325 0.01818 0.06242 0.07265 0.07693 0.08235 0.08337 0.09657 0.09873 0.10606 0.11716 0.12043 0.12452 0.13017 0.13518 0.13754 0.14221 0.14329 0.14943 0.15302 0.15969 0.16086 0.16428 0.16846 0.16979 0.17957 0.18166 0.18505 0.18915 0.19443 0.20767 0.21239 0.21581 0.23344 0.24157 0.24782 0.25256 0.26082 0.26720 0.27422 0.28382 0.28832 0.29582 0.30324 0.30608 0.31000 0.31601 0.32181 0.32676 0.33371 0.33731 0.33773 0.34584 0.35247 0.35432 0.35988 0.37080 0.37715 0.37931 0.38287 0.39050 0.39634 0.40395 0.40612 0.40994 0.41315 0.43321 0.43733 0.44866 0.45814 0.46031 0.46798 0.47683 0.48618 0.48818 0.50826 0.51398 0.52711 0.54273 0.54523 0.55560 0.56995 0.59473 0.60370 0.61126 0.63043 0.64258 0.64916 0.65669 0.69334 0.71000 0.72985 0.73039 0.74370 0.76227 0.77255 0.79461 0.81561 0.84328 0.86298 0.87730 0.87952 0.89971 0.92319 0.92472 0.94605 0.94929 0.95782 0.98228 0.98731 0.99679 1.00329 1.01476 1.02579 1.03899 1.05235 1.07230 1.07476 1.09683 1.10635 1.11529 1.12206 1.13335 1.14878 1.15861 1.16942 1.21109 1.21228 1.24081 1.24486 1.25966 1.28900 1.31375 1.34895 1.37577 1.42490 1.45180 1.45929 1.49668 1.50754 1.60509 5.08443 5.09566 5.15772 7.42994 22.27475 22.47069 22.51268 22.53656 22.55476 22.55852 22.59594 22.63687 22.65214 22.65966 22.67060 22.68457 22.68728 22.70481 22.76134 31.46746 41.44208 41.45577 191.67536 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 S O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.937240 -0.540497 -0.538192 -0.523684 -0.147923 -0.368100 -0.419564 -0.418581 -0.364836 -0.399248 -0.426310 -0.360422 -0.024984 -0.233617 -0.266149 -0.362964 -0.368868 0.451109 -0.799857 0.237998 0.222545 0.198931 0.272677 0.199630 0.199067 0.203588 0.172784 0.208041 0.200854 0.205664 0.202247 0.200718 0.189994 0.194148 0.306108 0.277893 0.294258 0.242390 0.243074 0.241038 0.231178 0.230620 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 S O O N C C C C C C C C C C C C C C C 0.937240 -0.540497 -0.538192 -0.217577 0.090075 0.053377 0.052744 -0.015927 0.015989 0.007270 -0.023345 0.023720 -0.024984 0.044277 0.028109 -0.120574 -0.125793 0.451109 -0.097020 0.00000 -1.15153781e-01 2.35801915e+00 -1.80092667e-01 2.45262685e+02 -2.35586590e+01 1.84890929e+02 2.34607241e+00 4.59238327e+00 1.71523721e+02 -27.3502 -22.6840 -16.9893 -9.4947 0.0020 0.0023 0.0026 7.6720 16.6094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -27.2537 -15.3158 11.7646 30.9916 55.0884 84.1477 103.8551 120.6429 156.9296 168.2285 198.6579 209.5886 230.1596 231.1681 234.0933 267.0002 290.2417 305.5175 330.8570 338.4212 379.5388 392.6317 404.5766 407.0593 440.2673 461.0349 491.5975 506.6443 524.8364 543.5492 584.8914 622.2222 706.0643 710.2192 753.7156 770.7070 777.0066 799.5008 801.8342 825.0991 830.1258 840.4662 851.6625 866.8982 880.8737 928.2963 955.4572 960.4092 971.3053 984.8330 986.7877 989.4436 996.4697 1008.5658 1049.1717 1052.8239 1054.7490 1090.7761 1098.8939 1116.4682 1119.2736 1124.0795 1145.2012 1176.7137 1183.4865 1213.5376 1218.1109 1233.8672 1246.7153 1252.4971 1263.5710 1284.5015 1295.6201 1302.1621 1325.5442 1338.6759 1343.3309 1344.9800 1354.3189 1360.6123 1364.4297 1372.0453 1381.5881 1391.3659 1397.6234 1459.2102 1460.6604 1463.3373 1468.3813 1470.0767 1473.8454 1474.0130 1474.1561 1484.9676 1497.8536 1596.0049 1596.4879 2950.4419 2955.4444 2960.8937 2967.6414 2978.7409 2979.3699 2983.5748 2991.5185 3003.8283 3008.3202 3014.5231 3020.2726 3026.4137 3034.3639 3048.2887 3057.4539 3061.9887 3091.6228 3134.8301 3136.5171 3160.0903 3167.6643 3338.6771 1.0197 3.7692 4.2324 3.7660 3.5489 4.2930 4.7612 4.7337 4.2709 3.9297 2.2575 3.3954 4.1962 3.2931 3.8489 4.7410 3.7147 3.6275 2.2252 2.6202 3.1392 4.5762 4.2509 2.8899 3.3177 2.1923 2.5446 2.4193 2.9337 1.9898 5.4102 6.9523 2.1233 3.1358 1.6141 2.8064 3.5908 5.3128 2.7263 1.3826 1.9391 1.7872 1.2489 1.7922 2.1837 11.9518 1.6751 1.3257 2.3345 1.3694 1.8280 1.5931 4.4692 2.1497 1.5940 2.3364 2.4518 1.3450 2.2287 1.4485 1.6368 2.4827 1.7931 1.2260 1.1475 1.2206 2.9800 1.2553 1.1950 1.2042 1.2296 1.1276 1.2654 1.3160 1.3429 1.4215 1.3464 1.3466 1.4050 1.2997 1.4051 1.2515 6.0835 2.9794 1.2216 1.0788 1.0828 1.0898 1.0830 1.1042 1.5297 1.0855 1.3982 1.0771 1.0784 6.9922 6.0437 1.0676 1.0604 1.0599 1.0626 1.0642 1.0390 1.0763 1.0703 1.0727 1.0958 1.0965 1.0923 1.0975 1.0992 1.1003 1.0999 1.0947 1.1000 1.0891 1.0895 1.0956 1.0962 1.0740 0.0004 0.0005 0.0003 0.0021 0.0063 0.0179 0.0303 0.0406 0.0620 0.0655 0.0525 0.0879 0.1310 0.1037 0.1243 0.1991 0.1844 0.1995 0.1435 0.1768 0.2664 0.4156 0.4099 0.2821 0.3789 0.2745 0.3623 0.3659 0.4761 0.3464 1.0905 1.5859 0.6237 0.9319 0.5402 0.9821 1.2773 2.0008 1.0327 0.5546 0.7873 0.7438 0.5337 0.7936 0.9983 6.0682 0.9010 0.7204 1.2976 0.7825 1.0487 0.9189 2.6146 1.2884 1.0338 1.5259 1.6071 0.9429 1.5857 1.0638 1.2081 1.8483 1.3855 1.0002 0.9469 1.0590 2.6052 1.1260 1.0943 1.1131 1.1567 1.0962 1.2515 1.3147 1.3902 1.5009 1.4315 1.4353 1.5184 1.4176 1.5412 1.3880 6.8417 3.3982 1.4059 1.3533 1.3611 1.3750 1.3758 1.4060 1.9577 1.3896 1.7903 1.3994 1.4255 10.4937 9.0758 5.4754 5.4571 5.4745 5.5138 5.5633 5.4342 5.6448 5.6434 5.7025 5.8427 5.8708 5.8708 5.9226 5.9630 6.0236 6.0580 6.0470 6.1948 6.3062 6.3147 6.4463 6.4809 7.0533 0.5050 0.8214 0.4030 0.1653 0.6074 1.0495 0.5256 0.9045 0.2208 2.5483 2.0037 3.4960 5.2924 1.6795 5.4757 5.0001 0.4711 1.7309 3.7344 9.4254 0.7583 4.2974 47.3537 4.1495 59.8690 8.5592 9.0787 28.4043 54.2912 11.3722 24.9659 0.2318 3.9013 2.4003 17.5809 33.2928 27.9511 75.5622 10.9486 24.7765 100.2839 6.3638 6.1298 2.7324 1.0075 63.7582 3.3000 0.9444 0.5182 1.2490 4.6518 2.6709 3.4529 10.8109 18.1370 20.2419 17.1078 1.7919 6.5279 9.3647 5.9053 0.4049 9.0235 1.2824 10.4302 10.7176 5.9307 2.6568 14.2409 2.0921 1.5376 4.6867 2.3840 6.4614 0.6749 0.8735 0.2524 1.9840 3.0759 7.1667 3.7589 4.4127 0.6086 9.8628 15.6414 2.3201 6.4873 10.6748 12.4881 16.2959 22.1786 4.9110 13.4508 9.5065 32.3470 0.0880 10.1555 24.2238 37.5323 17.6158 28.1824 37.9243 27.2800 8.8786 6.4464 36.2559 33.3488 29.5081 23.5778 110.2643 108.3712 37.5313 25.9674 20.2248 14.8247 14.9979 7.7358 6.3491 4.7056 15.7467 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 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