Gaussian 09 GINC-KIMIK2020 CBGUSER 000267642 EM64L-G09RevD.01 2-Mar-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 354.2719999999997 0 1 AuxInfo=1/0/N:26,13,25,24,9,18,21,14,15,10,11,22,20,16,12,8,17,19,23,7,6,2,3,5,4,1/E:(8,9)(10,11)(22,23)/CRV:1.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:47SO1O1OOO1NC3CC3C3C3CC3C3C3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s8;s7;s9;s10s12;s11s12;;s4;s16;s5s17;s16s19;s16;s17s21;s4s6s7;s18;s5;s24;s9;s9;s10;s11;s13;s13;s13;s14;s15;s18;s18;s20;s7;s21;s22;s24;s25;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17725.inp" -scrdir="/scratch/" chk=000267642.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 000267642 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 17 18 18 18 19 20 21 21 22 24 24 25 25 25 26 26 2 3 8 9 17 23 19 25 23 12 23 39 10 11 13 27 28 14 29 15 30 14 15 31 32 33 34 35 18 20 21 19 22 24 36 37 20 38 22 40 41 26 42 43 44 45 46 47 1.4531 1.455 1.7365 1.77 1.4083 1.401 1.368 1.4499 1.2032 1.4254 1.4067 1.027 1.3983 1.3987 1.5202 1.1078 1.1079 1.3937 1.0973 1.3929 1.098 1.4065 1.413 1.0977 1.1011 1.101 1.0957 1.0872 1.5049 1.3937 1.4118 1.4074 1.403 1.5031 1.112 1.1143 1.4123 1.09 1.3889 1.0883 1.0903 1.3311 1.0922 1.0975 1.0935 1.0951 1.0806 1.0799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 17 19 12 12 23 1 1 10 1 1 1 13 13 27 8 8 14 8 8 15 7 7 14 9 9 9 31 31 32 10 10 12 11 11 12 18 18 20 4 4 19 16 16 16 24 24 36 5 5 17 16 16 19 16 16 22 17 17 21 4 4 6 18 18 26 5 5 5 43 43 44 24 24 46 1 1 1 1 1 1 4 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 3 8 9 8 9 9 23 25 23 39 39 10 11 11 13 27 28 27 28 28 14 29 29 15 30 30 14 15 15 31 32 33 32 33 33 12 34 34 12 35 35 20 21 21 19 22 22 24 36 37 36 37 37 17 20 20 19 38 38 22 40 40 21 41 41 6 7 7 26 42 42 43 44 45 44 45 45 46 47 47 119.6947 108.3968 108.3488 107.8574 108.3503 102.9179 116.8476 118.5291 124.726 117.7885 117.4095 120.2659 119.797 119.8892 109.2462 111.6788 111.6917 109.7256 109.693 104.7205 120.6705 120.073 119.2529 120.6347 119.8801 119.482 122.2106 117.0619 120.7274 111.2612 111.8922 111.9059 106.9984 107.0254 107.476 119.0643 120.1305 120.8 118.9797 119.871 121.1447 120.0597 119.7713 120.169 120.4497 118.3927 120.9728 111.6488 110.5456 110.2216 110.7434 108.8852 104.5522 128.7224 112.3593 118.8918 120.1397 121.5055 118.3547 120.262 119.7888 119.949 119.55 119.3066 121.1433 125.2888 105.2233 129.4719 123.1831 114.9612 121.8517 101.581 109.7895 110.3413 111.32 111.5117 111.8397 123.047 124.1567 112.7963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 2 3 3 3 8 8 8 23 23 17 17 25 25 19 19 19 23 23 39 39 12 12 39 39 1 1 11 11 1 1 10 10 1 1 1 27 27 27 28 28 28 8 8 29 29 8 8 30 30 7 7 15 15 7 7 14 14 20 20 20 21 21 21 18 18 21 21 18 18 20 20 4 4 22 22 4 4 19 19 16 16 36 36 37 37 5 5 17 17 16 16 40 40 18 18 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 17 17 23 23 19 19 25 25 25 12 12 12 12 23 23 23 23 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 24 24 24 24 24 24 20 20 20 20 22 22 22 22 26 26 26 26 10 11 10 11 10 11 13 27 28 13 27 28 13 27 28 19 22 6 7 17 20 43 44 45 14 15 14 15 4 6 4 6 14 29 14 29 15 30 15 30 31 32 33 31 32 33 31 32 33 12 34 12 34 12 35 12 35 10 34 10 34 11 35 11 35 24 36 37 24 36 37 19 38 19 38 22 40 22 40 5 20 5 20 21 41 21 41 26 42 26 42 26 42 16 38 16 38 17 41 17 41 46 47 46 47 27.3949 -150.0834 158.3627 -19.1155 -87.2286 95.2932 65.7182 -172.7147 -55.8163 -65.573 55.9941 172.8925 -179.6236 -58.0565 58.8419 110.455 -74.4366 -7.3353 174.0049 -7.0358 174.8823 176.9349 -65.1502 58.564 0.1287 -179.7807 -176.6097 3.4809 179.9387 1.3558 -3.3117 178.1055 -179.6641 -0.3614 -2.1883 177.1145 179.5127 0.1697 2.0249 -177.3181 179.9805 -60.3872 60.3046 57.2392 176.8715 -62.4368 -57.2831 62.3492 -176.9591 1.0808 -179.7463 -178.2276 0.9453 -0.7624 -179.9946 178.5832 -0.6489 -179.7152 1.1176 0.1909 -178.9763 179.5622 -1.2158 -0.3486 178.8734 98.1865 -25.5729 -140.6611 -81.851 154.3895 39.3014 179.5602 -0.3917 -0.4022 179.646 -179.8405 -0.0155 0.1219 179.9469 -4.4534 173.5205 -179.4343 -1.4604 -173.8891 6.0404 1.1927 -178.8779 -151.6053 29.1114 -27.9576 152.7591 86.4689 -92.8144 179.3487 -0.698 1.0578 -178.9888 -0.5088 179.5631 179.6664 -0.2617 -179.0289 1.0482 0.2061 -179.7168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 282 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 47 47 47 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= 20503 NPrTT= 103893 LenC2= 14709 LenP2D= 44629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.94D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00163 0.00293 0.00340 0.00499 0.00780 0.01109 0.01350 0.01371 0.01487 0.01548 0.01622 0.01668 0.01711 0.01758 0.01808 0.01976 0.01980 0.02001 0.02042 0.02052 0.02090 0.02110 0.02121 0.02133 0.02142 0.02147 0.02153 0.02197 0.02213 0.02488 0.03057 0.03100 0.04391 0.04462 0.04875 0.05606 0.05804 0.06223 0.06829 0.08061 0.08822 0.08970 0.10058 0.10224 0.10619 0.11483 0.12336 0.13572 0.15129 0.15558 0.15886 0.15949 0.15970 0.15984 0.15994 0.15999 0.16000 0.16002 0.16003 0.16011 0.16023 0.16027 0.16076 0.16106 0.16458 0.17976 0.18860 0.20426 0.21290 0.21933 0.22049 0.22211 0.22449 0.22963 0.23354 0.23546 0.23799 0.24120 0.24680 0.24949 0.25015 0.25105 0.25221 0.25497 0.25845 0.28721 0.30313 0.31563 0.31874 0.32156 0.32436 0.32726 0.32803 0.32834 0.33558 0.33577 0.33858 0.33901 0.33971 0.33979 0.34017 0.34365 0.34496 0.34620 0.34786 0.34834 0.35036 0.35122 0.35356 0.35985 0.36087 0.39180 0.40956 0.41239 0.41757 0.42189 0.43233 0.43550 0.43885 0.44098 0.44635 0.45074 0.45721 0.46101 0.46333 0.46666 0.46880 0.47808 0.48752 0.56011 0.58196 0.60206 0.94131 0.99261 RFO step: Lambda=-4.24172947D-08. 1 2 0.00096946 0.00000039 0.00000021 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 3.09715 3.09983 3.57136 3.68692 2.71278 2.69009 2.64643 2.78639 2.35953 2.67853 2.62146 1.93323 2.65326 2.65495 2.88201 2.08214 2.08209 2.66455 2.06981 2.65922 2.06939 2.68842 2.68949 2.08932 2.08539 2.08536 2.06293 2.07233 2.89174 2.66775 2.68275 2.68294 2.66160 2.86739 2.09477 2.09557 2.67664 2.06904 2.66037 2.07022 2.06936 2.56337 2.08007 2.08037 2.09027 2.08489 2.07048 2.07408 2.13293 1.88262 1.86128 1.87107 1.86148 1.83367 2.06771 2.08747 2.22776 2.05346 2.00194 2.07453 2.06073 2.14646 1.88530 1.81209 1.81010 1.99477 1.99603 1.94469 2.07545 2.09848 2.10878 2.06054 2.09895 2.12324 2.13949 2.04448 2.09914 1.90975 1.93785 1.93692 1.88966 1.89042 1.89801 2.08381 2.10858 2.09076 2.10045 2.08800 2.09471 2.10513 2.10422 2.07329 2.09691 2.07717 2.10440 1.99235 1.91095 1.89251 1.90087 1.90718 1.85504 2.20430 2.01243 2.06571 2.12428 2.10672 2.05213 2.09917 2.09455 2.08942 2.09902 2.07496 2.10904 2.18498 1.85522 2.24282 2.18046 2.01851 2.08419 1.82681 1.93837 1.94035 1.91608 1.91810 1.92204 2.12262 2.12222 2.03835 0.42026 -2.66471 2.74710 -0.33788 -1.56028 1.63793 1.16926 -2.98976 -0.95532 -1.13588 0.98829 3.02274 -3.11843 -0.99426 1.04018 1.97416 -1.27091 -0.16115 2.99858 -0.58495 2.59889 -2.80649 -0.73991 1.40674 0.04156 -3.11291 -3.09092 0.03781 3.10757 -0.01509 -0.04292 3.11761 -3.11486 -0.00609 -0.03283 3.07594 3.11345 0.00393 0.03098 -3.07854 3.14136 -1.05701 1.05620 1.13435 -3.06403 -0.95082 -1.13655 0.94827 3.06147 0.00935 -3.14143 -3.09922 0.03319 -0.00598 -3.13990 3.10307 -0.03085 -3.14056 0.01013 0.01430 -3.11820 3.13809 -0.01121 -0.01606 3.11783 0.71321 -1.42270 2.84352 -2.46416 1.68312 -0.33385 3.10551 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0.00001 0.00003 -0.00003 -0.00001 0.00034 0.00017 0.00002 -0.00014 3.09722 3.09991 3.57111 3.68703 2.71277 2.69005 2.64637 2.78638 2.35952 2.67851 2.62147 1.93323 2.65329 2.65498 2.88203 2.08213 2.08209 2.66454 2.06981 2.65920 2.06939 2.68840 2.68949 2.08933 2.08539 2.08535 2.06294 2.07233 2.89168 2.66777 2.68271 2.68300 2.66158 2.86741 2.09476 2.09558 2.67663 2.06905 2.66039 2.07022 2.06936 2.56337 2.08007 2.08038 2.09025 2.08491 2.07049 2.07408 2.13301 1.88260 1.86108 1.87093 1.86139 1.83413 2.06778 2.08762 2.22770 2.05348 2.00197 2.07461 2.06068 2.14641 1.88510 1.81217 1.81017 1.99479 1.99598 1.94477 2.07548 2.09851 2.10873 2.06056 2.09889 2.12327 2.13946 2.04450 2.09915 1.90973 1.93783 1.93693 1.88966 1.89043 1.89803 2.08380 2.10857 2.09077 2.10045 2.08799 2.09472 2.10511 2.10425 2.07329 2.09700 2.07710 2.10437 1.99227 1.91103 1.89254 1.90083 1.90716 1.85507 2.20437 2.01237 2.06571 2.12428 2.10674 2.05211 2.09917 2.09457 2.08940 2.09905 2.07496 2.10903 2.18501 1.85524 2.24278 2.18047 2.01846 2.08424 1.82682 1.93840 1.94028 1.91603 1.91812 1.92210 2.12260 2.12223 2.03835 0.42071 -2.66414 2.74751 -0.33734 -1.55982 1.63852 1.16903 -2.99002 -0.95543 -1.13601 0.98814 3.02272 -3.11857 -0.99442 1.04016 1.97349 -1.27167 -0.16128 2.99844 -0.58426 2.59936 -2.80615 -0.73962 1.40708 0.04115 -3.11329 -3.09104 0.03770 3.10785 -0.01481 -0.04291 3.11762 -3.11472 -0.00595 -0.03282 3.07595 3.11329 0.00379 0.03094 -3.07857 -3.14159 -1.05681 1.05642 1.13460 -3.06380 -0.95058 -1.13639 0.94840 3.06162 0.00937 -3.14147 -3.09920 0.03314 -0.00596 -3.13989 3.10308 -0.03085 -3.14057 0.01018 0.01427 -3.11817 3.13808 -0.01120 -0.01605 3.11785 0.71391 -1.42195 2.84416 -2.46335 1.68398 -0.33309 3.10563 -0.02454 -0.00093 -3.13110 -3.12069 0.03072 -0.01412 3.13729 -0.09649 3.00191 -3.13288 -0.03448 -3.01736 0.10568 0.02022 -3.13993 -2.17914 0.96984 -0.03772 3.11126 1.98183 -1.15237 3.12804 -0.02464 0.02494 -3.12773 0.00459 -3.11808 3.13639 0.01373 -3.12211 0.01750 0.01183 -3.13174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000009 0.003890 0.000969 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.243628e-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 R48 1 1 1 1 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 17 18 18 18 19 20 21 21 22 24 24 25 25 25 26 26 2 3 8 9 17 23 19 25 23 12 23 39 10 11 13 27 28 14 29 15 30 14 15 31 32 33 34 35 18 20 21 19 22 24 36 37 20 38 22 40 41 26 42 43 44 45 46 47 1.6389 1.6404 1.8899 1.951 1.4355 1.4235 1.4004 1.4745 1.2486 1.4174 1.3872 1.023 1.404 1.4049 1.5251 1.1018 1.1018 1.41 1.0953 1.4072 1.0951 1.4227 1.4232 1.1056 1.1035 1.1035 1.0917 1.0966 1.5302 1.4117 1.4196 1.4198 1.4085 1.5174 1.1085 1.1089 1.4164 1.0949 1.4078 1.0955 1.0951 1.3565 1.1007 1.1009 1.1061 1.1033 1.0957 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 8 17 19 12 12 23 1 1 10 1 1 1 13 13 27 8 8 14 8 8 15 7 7 14 9 9 9 31 31 32 10 10 12 11 11 12 18 18 20 4 4 19 16 16 16 24 24 36 5 5 17 16 16 19 16 16 22 17 17 21 4 4 6 18 18 26 5 5 5 43 43 44 24 24 46 1 1 1 1 1 1 4 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 3 8 9 8 9 9 23 25 23 39 39 10 11 11 13 27 28 27 28 28 14 29 29 15 30 30 14 15 15 31 32 33 32 33 33 12 34 34 12 35 35 20 21 21 19 22 22 24 36 37 36 37 37 17 20 20 19 38 38 22 40 40 21 41 41 6 7 7 26 42 42 43 44 45 44 45 45 46 47 47 122.2081 107.8664 106.6437 107.2045 106.655 105.0614 118.4711 119.6035 127.6411 117.6546 114.7025 118.8615 118.071 122.9828 108.0195 103.8253 103.7113 114.2917 114.3641 111.4223 118.9145 120.2343 120.824 118.0602 120.2608 121.6527 122.5839 117.14 120.272 109.4204 111.0309 110.9773 108.2697 108.313 108.7481 119.3934 120.8128 119.7918 120.3469 119.6336 120.0181 120.6151 120.563 118.7909 120.1439 119.0131 120.5734 114.1534 109.4896 108.433 108.9119 109.2732 106.2857 126.2973 115.304 118.3564 121.7124 120.7062 117.5784 120.2738 120.0087 119.7151 120.2653 118.8867 120.8394 125.19 106.2962 128.5043 124.9314 115.6522 119.4152 104.6688 111.0605 111.1739 109.7836 109.8989 110.1251 121.617 121.594 116.7889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 9 9 2 2 2 3 3 3 8 8 8 23 23 17 17 25 25 19 19 19 23 23 39 39 12 12 39 39 1 1 11 11 1 1 10 10 1 1 1 27 27 27 28 28 28 8 8 29 29 8 8 30 30 7 7 15 15 7 7 14 14 20 20 20 21 21 21 18 18 21 21 18 18 20 20 4 4 22 22 4 4 19 19 16 16 36 36 37 37 5 5 17 17 16 16 40 40 18 18 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 17 17 23 23 19 19 25 25 25 12 12 12 12 23 23 23 23 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 24 24 24 24 24 24 20 20 20 20 22 22 22 22 26 26 26 10 11 10 11 10 11 13 27 28 13 27 28 13 27 28 19 22 6 7 17 20 43 44 45 14 15 14 15 4 6 4 6 14 29 14 29 15 30 15 30 31 32 33 31 32 33 31 32 33 12 34 12 34 12 35 12 35 10 34 10 34 11 35 11 35 24 36 37 24 36 37 19 38 19 38 22 40 22 40 5 20 5 20 21 41 21 41 26 42 26 42 26 42 16 38 16 38 17 41 17 41 46 47 46 24.0794 -152.6765 157.3971 -19.3588 -89.3975 93.8466 66.9934 -171.3006 -54.7357 -65.081 56.625 173.19 -178.6729 -56.9669 59.598 113.111 -72.8177 -9.2334 171.8058 -33.5153 148.9054 -160.7998 -42.394 80.6 2.3809 -178.3565 -177.0964 2.1662 178.0504 -0.8644 -2.4592 178.626 -178.4684 -0.3491 -1.8811 176.2383 178.3877 0.2253 1.7748 -176.3876 -180.0131 -60.5622 60.5157 64.9933 -175.5559 -54.4779 -65.1193 54.3316 175.4095 0.5358 -179.9907 -177.5721 1.9014 -0.3427 -179.9029 177.7927 -1.7675 -179.9406 0.5804 0.8192 -178.6598 179.7993 -0.6423 -0.9202 178.6383 40.8641 -81.5146 162.9215 -141.1858 96.4355 -19.1284 177.9324 -1.4173 -0.0535 -179.4033 -178.7947 1.7655 -0.8077 179.7526 -5.5094 172.0037 -179.4871 -1.974 -172.8871 6.0505 1.158 -179.9044 -124.8343 55.5715 -2.1403 178.2655 113.5706 -66.0237 179.211 -1.4197 1.4279 -179.2028 0.2622 -178.6544 179.7036 0.787 -178.9034 0.9925 0.6767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 354.2719999999997 AuxInfo=1/0/N:26,13,25,24,9,18,21,14,15,10,11,22,20,16,12,8,17,19,23,7,6,2,3,5,4,1/E:(8,9)(10,11)(22,23)/CRV:1.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:47SO1O1OOO1NC3CC3C3C3CC3C3C3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s8;s7;s9;s10s12;s11s12;;s4;s16;s5s17;s16s19;s16;s17s21;s4s6s7;s18;s5;s24;s9;s9;s10;s11;s13;s13;s13;s14;s15;s18;s18;s20;s7;s21;s22;s24;s25;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.453128 0.000000 1.455036 2.514662 0.000000 8.119040 8.612818 8.749630 0.000000 10.261410 10.795730 11.023847 2.981804 0.000000 6.899013 7.095011 7.828319 2.314744 4.192018 0.000000 5.951026 6.566332 6.527445 2.230814 4.758095 2.361780 0.000000 1.736498 2.592244 2.584987 6.386924 8.587941 5.283636 4.214779 0.000000 1.769960 2.619859 2.621348 8.687033 10.413400 7.442240 6.588443 2.742697 0.000000 2.723619 2.968477 3.850079 5.704496 7.832968 4.215044 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AuxInfo=1/0/N:26,13,25,24,9,18,21,14,15,10,11,22,20,16,12,8,17,19,23,7,6,2,3,5,4,1/E:(8,9)(10,11)(22,23)/CRV:1.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:47SO1O1OOO1NC3CC3C3C3CC3C3C3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s8;s7;s9;s10s12;s11s12;;s4;s16;s5s17;s16s19;s16;s17s21;s4s6s7;s18;s5;s24;s9;s9;s10;s11;s13;s13;s13;s14;s15;s18;s18;s20;s7;s21;s22;s24;s25;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638939 0.000000 1.640358 2.871020 0.000000 8.301688 8.875932 8.979894 0.000000 10.475119 11.093282 11.282987 2.973978 0.000000 7.112454 7.338490 8.135481 2.373631 4.281134 0.000000 6.092476 6.784548 6.733600 2.249240 4.790587 2.374893 0.000000 1.889883 2.856280 2.845405 6.414380 8.640998 5.346020 4.203309 0.000000 1.951033 2.885199 2.886490 9.023124 10.761306 7.819281 6.893525 3.048684 0.000000 2.846867 3.141727 4.104217 5.789686 7.956913 4.307814 3.762063 1.404047 3.803411 0.000000 2.836260 4.090466 3.089532 5.963453 8.244501 5.433588 3.723153 1.404938 3.840690 2.468383 0.000000 4.676617 5.402046 5.383793 3.636856 6.029414 3.033728 1.417419 2.787167 5.541545 2.445641 2.455493 0.000000 2.823710 3.339754 3.319881 10.529749 12.280665 9.276803 8.381436 4.383683 1.525094 5.150983 5.159115 7.009089 0.000000 4.163568 4.524642 5.235244 4.400540 6.623148 2.950087 2.490967 2.423617 5.024952 1.410019 2.851447 1.422652 6.450970 0.000000 4.147504 5.220527 4.475659 4.623932 6.965494 4.430925 2.423851 2.411230 5.046393 2.832198 1.407197 1.423214 6.451466 2.467963 0.000000 12.151007 12.401734 12.993237 4.263008 3.699624 5.130832 6.395972 10.319145 12.872668 9.401238 10.092403 7.666764 14.359294 8.012382 8.812561 0.000000 9.517724 9.948861 10.282698 1.435541 2.516127 2.843611 3.595437 7.648235 10.233699 6.871113 7.314993 4.919743 11.736454 5.461154 6.008327 2.833389 0.000000 13.599340 13.777540 14.472388 5.793079 4.931585 6.536562 7.916407 11.786933 14.319786 10.821491 11.600797 9.168365 15.796585 9.449199 10.332309 1.530241 4.363429 0.000000 10.479659 10.959115 11.294429 2.474560 1.400429 3.775160 4.607928 8.617373 10.993062 7.834668 8.280057 5.917381 12.510013 6.440054 6.974215 2.470091 1.419751 3.869800 0.000000 11.757794 12.140703 12.607282 3.751600 2.379727 4.827312 5.925261 9.906881 12.301685 9.048852 9.622892 7.224358 13.810220 7.653347 8.323786 1.411711 2.435604 2.556339 1.416419 0.000000 11.305029 11.491123 12.100341 3.742181 4.236103 4.462974 5.689747 9.498890 12.200494 8.587017 9.294281 6.902825 13.660257 7.222115 8.048982 1.419648 2.442209 2.562481 2.840255 2.436959 0.000000 9.974976 10.240612 10.729209 2.450675 3.778090 3.298830 4.299600 8.149999 10.889966 7.302232 7.898628 5.522095 12.354693 5.925777 6.644969 2.452027 1.408456 3.856314 2.456350 2.809407 1.407809 0.000000 7.064381 7.536987 7.880421 1.423537 3.904947 1.248609 1.387219 5.198658 7.810329 4.438871 4.962101 2.516964 9.303368 3.032791 3.752656 5.163654 2.456749 6.665105 3.503147 4.742581 4.497592 3.161826 0.000000 14.634673 14.928041 15.456308 6.554067 5.162234 7.613831 8.772971 12.787355 15.268044 11.896135 12.494947 10.093757 16.768736 10.501395 11.175441 2.558159 5.181604 1.517355 4.393770 3.014290 3.781890 4.938089 7.596013 0.000000 9.317432 9.997680 10.169028 2.893247 1.474495 3.763352 4.059654 7.538039 9.449231 6.901176 7.186153 5.106010 10.959446 5.656888 6.000195 4.899643 3.053424 6.209136 2.485048 3.683864 5.189693 4.429853 3.383016 6.575352 0.000000 15.576894 15.856373 16.463918 7.591839 5.806874 8.523404 9.790634 13.744734 16.095430 12.815876 13.496669 11.086557 17.592958 11.435825 12.194440 3.672588 6.230589 2.549412 5.264792 3.878685 4.979540 6.113052 8.584398 1.356478 7.183891 0.000000 2.459253 3.759571 2.995141 8.728267 10.374613 7.783804 6.608747 3.108977 1.101820 4.044975 3.509503 5.326714 2.218665 5.077523 4.655351 12.709879 10.000541 14.185855 10.704317 12.056119 12.093889 10.757102 7.621623 15.048404 9.038723 15.874945 0.000000 2.457547 2.976866 3.761782 8.687311 10.274253 7.290271 6.667091 3.131591 1.101796 3.475745 4.124384 5.362559 2.219518 4.648022 5.144702 12.356034 9.810944 13.766485 10.509601 11.776797 11.735781 10.475422 7.424478 14.733763 8.947785 15.505956 1.820645 0.000000 2.954118 2.691236 4.430908 6.540005 8.596776 4.762257 4.667524 2.172499 3.808175 1.095297 3.451177 3.446290 4.991818 2.184153 3.926521 9.862805 7.492235 11.221330 8.431076 9.569957 9.044083 7.836133 5.136834 12.363859 7.548311 13.240596 4.317094 3.300108 0.000000 2.936183 4.394147 2.608551 6.808752 9.059842 6.477284 4.612164 2.173401 3.872252 3.451074 1.095077 3.458398 5.005704 3.945588 2.190142 10.998121 8.197597 12.515397 9.148335 10.508026 10.199598 8.794630 5.918768 13.361739 8.001082 14.380353 3.393370 4.421088 4.339211 0.000000 3.824913 4.337717 4.322158 11.085523 12.622314 9.843560 8.997659 5.201684 2.160929 5.896850 5.919948 7.673150 1.105623 7.128004 7.141859 14.884011 12.277927 16.312775 12.953795 14.256619 14.268019 12.978554 9.884576 17.238666 11.247838 18.003433 2.591160 2.592974 5.727030 5.767583 0.000000 2.999775 2.931675 3.682436 10.885323 12.710248 9.445572 8.757340 4.680913 2.179833 5.259569 5.656933 7.363282 1.103539 6.629831 6.943324 14.571436 12.029995 15.974121 12.849574 14.103263 13.823377 12.551894 9.591765 17.018651 11.423724 17.844492 3.125680 2.550767 4.888103 5.613673 1.790301 0.000000 2.998523 3.711180 2.904977 10.915246 12.788528 9.823734 8.711270 4.663508 2.179147 5.644024 5.229626 7.335179 1.103523 6.930961 6.591782 14.866005 12.180558 16.329378 13.004923 14.331839 14.121763 12.781985 9.740624 17.285596 11.492439 18.159325 2.549692 3.125678 5.612718 4.855432 1.790777 1.793981 0.000000 5.027723 5.128697 6.213319 4.165139 6.232828 2.232191 2.739542 3.421452 5.807309 2.181005 3.942961 2.181492 7.200802 1.091656 3.454328 7.341340 4.992145 8.719856 5.939832 7.049634 6.569660 5.366816 2.741947 9.838532 5.361053 10.732711 5.948015 5.275544 2.530628 5.036978 7.834363 7.282432 7.774066 0.000000 5.006064 6.188414 5.059251 4.576462 6.863282 4.931257 2.636937 3.409240 5.841668 3.928740 2.169990 2.188546 7.202687 3.460433 1.096632 8.815488 6.003505 10.340740 6.926464 8.285928 8.093157 6.693708 4.022083 11.074633 5.987245 12.120173 5.304982 6.036635 5.022856 2.524346 7.857637 7.782208 7.235390 4.358386 0.000000 13.746125 13.829822 14.723101 6.263201 5.278832 6.645413 8.287059 11.978436 14.401740 10.923465 11.912823 9.459242 15.857440 9.587920 10.701240 2.168480 4.834901 1.108505 4.294389 3.008761 3.122064 4.363316 6.963841 2.149760 6.444756 2.654416 14.326262 13.776578 11.227175 12.874943 16.342964 15.986189 16.453201 8.769763 10.809438 0.000000 13.903752 14.024441 14.730263 6.227055 5.796797 6.948941 8.287595 12.109579 14.754970 11.149941 11.923162 9.519801 16.214125 9.794781 10.666327 2.155104 4.834968 1.108926 4.615278 3.432993 2.635401 4.033455 7.071717 2.154731 7.045299 3.215525 14.656367 14.235581 11.537919 12.825388 16.789623 16.352993 16.712813 9.071575 10.669115 1.774241 0.000000 12.536395 12.954713 13.409214 4.621133 2.539294 5.680187 6.755033 10.695584 12.954610 9.846483 10.404635 8.039859 14.464956 8.468244 9.111247 2.184092 3.416915 2.775765 2.154290 1.094890 3.438452 3.904031 5.609215 2.747792 3.908765 3.284102 12.673277 12.399032 10.358061 11.275979 14.847181 14.788894 15.014276 7.866346 9.049100 3.096146 3.808470 0.000000 6.594914 7.441555 7.024855 2.257413 4.747455 3.217648 1.023022 4.737433 7.392543 4.542909 3.971063 2.098024 8.866635 3.390398 2.567207 6.492269 3.683747 8.018316 4.639604 5.973298 5.832080 4.452145 2.038896 8.747531 4.127744 9.800373 6.985144 7.278337 5.521827 4.682965 9.474875 9.326800 9.100811 3.750205 2.331294 8.508035 8.377722 6.774952 0.000000 11.783920 11.864259 12.562033 4.616982 5.331345 5.132766 6.395590 10.027220 12.797326 9.092234 9.870646 7.531888 14.223344 7.776397 8.672406 2.184306 3.432097 2.770549 3.935738 3.433210 1.095512 2.170494 5.248359 4.092905 6.263414 5.297495 12.751911 12.344022 9.491130 10.772150 14.881625 14.324216 14.669461 7.099291 8.744513 3.277686 2.400275 4.351961 6.562964 0.000000 9.406734 9.615276 10.102420 2.652883 4.670490 3.207491 4.018119 7.626391 10.482789 6.808681 7.393667 5.115179 11.909561 5.490971 6.198940 3.449723 2.161723 4.742685 3.439626 3.904268 2.182124 1.095059 3.052881 5.890125 5.112720 7.102193 10.400970 10.126568 7.338117 8.274119 12.605624 12.063141 12.288369 4.988618 6.287827 5.229177 4.733967 4.998755 4.211835 2.512263 0.000000 14.699083 15.084783 15.416182 6.464401 5.179664 7.830504 8.708378 12.827455 15.374205 12.032732 12.419390 10.078704 16.885382 10.624915 11.061203 2.869145 5.182800 2.227113 4.451291 3.224657 3.942634 4.978770 7.639327 1.100724 6.639706 2.125620 15.095384 14.908875 12.583176 13.226998 17.374569 17.184175 17.341607 10.054696 10.856035 3.114744 2.608684 3.034818 8.557289 4.275711 5.890724 0.000000 9.853169 10.586757 10.717353 3.977173 2.051389 4.728983 4.971602 8.148160 9.781613 7.563048 7.801435 5.897008 11.264439 6.412750 6.691691 5.639103 4.101456 6.818324 3.323330 4.317893 6.108480 5.463376 4.410814 7.013436 1.100884 7.449388 9.318038 9.254719 8.183235 8.566310 11.450739 11.777286 11.825041 6.152446 6.659426 6.992132 7.738482 4.279074 5.009130 7.193295 6.193090 7.096884 0.000000 8.793090 9.329234 9.782152 2.893093 2.137716 3.008455 3.818809 7.046233 8.935847 6.250934 6.890673 4.723122 10.434935 5.016583 5.792716 4.898896 3.021587 6.212051 2.695303 3.841685 5.059311 4.266759 2.965630 6.791448 1.106121 7.394370 8.639001 8.346321 6.785285 7.797669 10.737401 10.815028 11.037562 4.572165 5.979776 6.300538 7.020391 4.181847 4.159588 6.078231 4.872875 7.000770 1.805481 0.000000 8.693285 9.501072 9.413293 2.504936 2.136946 3.718429 3.357443 6.893905 8.887832 6.421674 6.383350 4.423945 10.404283 5.200057 5.151092 5.411940 3.137082 6.815391 2.951279 4.295493 5.495967 4.530843 3.015264 7.197072 1.103277 7.926188 8.403856 8.496780 7.189886 7.128592 10.731080 10.926428 10.853678 5.103065 5.018335 7.171406 7.554515 4.656199 3.246321 6.540575 5.045261 7.127312 1.804427 1.811216 0.000000 16.366383 16.717010 17.211665 8.281973 6.310579 9.380857 10.502140 14.518544 16.840572 13.642309 14.202621 11.828096 18.348110 12.254626 12.876248 4.568948 6.978745 3.546440 5.933179 4.614724 5.884182 6.958894 9.354213 2.144474 7.710233 1.095653 16.566818 16.271077 14.110107 15.050257 18.733190 18.644772 18.897648 11.597973 12.733937 3.747466 4.138932 3.894880 10.435415 6.230045 7.959269 2.471625 7.873372 8.039991 8.427532 0.000000 15.668878 15.860985 16.646610 7.943127 6.130729 8.584815 10.069755 13.876019 16.139600 12.868872 13.734834 11.300932 17.616662 11.520342 12.480705 3.993405 6.561313 2.817385 5.597695 4.220230 5.274439 6.424852 8.797951 2.145838 7.405647 1.097555 15.975246 15.488140 13.210494 14.663057 18.003685 17.821132 18.237940 10.743382 12.497020 2.461495 3.511636 3.621156 10.184388 5.554643 7.405242 3.114037 7.636933 7.478949 8.243262 1.867904 0.000000 0.7006874 0.0486829 0.0479010 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= 281 281 281 281 281 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 20503 NPrTT= 103893 LenC2= 14465 LenP2D= 43740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.72D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 279 279 279 279 279 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1562.96009469740 -1562.87460611219 0.085488585212 -1563.49553590787 -0.620929795679 -1563.49434947459 0.001186433273 -1563.66812589673 -0.173776422140 -1563.72589847903 -0.057772582297 -1563.72858279712 -0.002684318089 -1563.72956953523 -0.000986738111 -1563.72964620301 -0.000076667774 -1563.72964852397 -0.000002320965 -1563.72947082433 0.000177699639 -1563.72948409431 -0.000013269973 -1563.72947867785 0.000005416458 -1563.72948499899 -0.000006321138 -1563.72948521877 -0.000000219786 -1563.72948522149 -0.000000002717 -1563.72948522160 -0.000000000108 -1563.72948522158 0.000000000014 -1563.72948522 18 1.559473563490e+03 -8.319898069914e+03 2.869533952446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16558620e+00 -1.89629194e+00 -2.05617911e-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 47 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.066630090 -0.081307833 -0.050515618 0.019017260 0.168627848 -0.076658237 0.088763672 -0.041582843 0.155613968 0.003580971 -0.004793839 0.011898770 -0.000126614 -0.009231526 -0.002734655 0.002338789 0.040408988 -0.052218829 0.004253436 0.008286368 -0.007760059 -0.055670845 -0.009660592 0.008134841 0.015999794 -0.048806236 -0.048866741 0.005571019 0.007513354 -0.011149920 0.011514794 -0.009658302 0.010877521 -0.018461172 -0.009364426 0.007389095 0.013914328 0.003203553 -0.001389087 -0.006409453 0.007222430 -0.007842701 -0.001034008 0.003362027 -0.002499676 -0.004092798 0.005373312 -0.006205708 -0.007920395 0.001627974 0.000080108 -0.000752085 0.006315299 -0.014640318 -0.015458842 0.006692123 -0.000634070 0.002826223 0.003895956 0.002330331 -0.004940123 0.005860907 0.000506633 0.004414295 -0.001278600 0.002317521 0.014698159 -0.043399727 0.057228605 0.013819498 0.002733943 0.000562971 -0.003861310 -0.014972297 -0.003055181 -0.023304443 -0.004524548 0.004900871 -0.001912239 0.005651209 0.007734009 -0.002544029 0.007567540 0.005634976 0.000948366 -0.000361714 0.001203564 0.000416207 0.001629680 -0.001502044 -0.001337028 -0.003648837 -0.002876944 -0.001064714 0.002548183 -0.000275504 -0.000066373 -0.000206037 0.002786908 0.001992212 -0.002187866 0.002772155 -0.002623851 -0.003352877 0.003912991 -0.000246878 0.000527817 0.004379902 0.002229628 -0.001645838 0.002519674 -0.000613021 -0.001924707 -0.001642030 -0.001988744 0.003187385 -0.004788416 -0.001511989 0.004732513 0.000368875 0.002206337 0.001010476 0.002113421 -0.001326699 0.000515679 0.005463553 0.007634629 -0.003262610 -0.000149392 0.008025598 0.000852201 -0.002908928 0.004337645 -0.003210876 0.001856769 -0.004477960 -0.000506761 0.011467728 -0.000127158 -0.000457873 -0.013741703 0.168627848 0.027255638 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1563.81796755807 -1563.81807778347 -0.000110225394 -1563.81807777835 0.000000005115 -1563.81812966809 -0.000051889736 -1563.81813770993 -0.000008041839 -1563.81812388404 0.000013825892 -1563.81814064391 -0.000016759872 -1563.81814161765 -0.000000973741 -1563.81814162242 -0.000000004775 -1563.81814162321 -0.000000000782 -1563.81814162336 -0.000000000158 -1563.81814162325 0.000000000111 -1563.81814162 12 1.557150927444e+03 -8.199920211446e+03 2.811415930511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.281608 -18.830378 -18.795745 -18.780832 -18.752990 -18.752968 -14.077080 -10.079238 -9.992401 -9.977019 -9.976704 -9.959737 -9.956557 -9.952274 -9.945593 -9.943876 -9.943265 -9.933831 -9.925056 -9.920615 -9.912097 -9.911134 -9.911042 -9.909811 -9.907998 -9.897167 -7.874070 -5.893929 -5.892176 -5.890894 -1.039801 -0.973160 -0.960700 -0.955696 -0.904759 -0.864960 -0.812565 -0.790793 -0.740768 -0.733857 -0.721821 -0.714162 -0.696516 -0.687552 -0.656123 -0.636803 -0.628159 -0.607792 -0.595359 -0.572578 -0.563783 -0.548792 -0.541990 -0.523075 -0.505335 -0.504130 -0.476943 -0.463757 -0.457742 -0.444895 -0.438395 -0.433702 -0.428713 -0.427705 -0.425054 -0.421675 -0.414792 -0.407713 -0.399713 -0.393925 -0.391504 -0.388820 -0.386122 -0.380152 -0.373041 -0.368671 -0.362643 -0.353734 -0.350609 -0.343262 -0.341473 -0.334276 -0.327949 -0.319263 -0.313661 -0.308044 -0.298970 -0.280767 -0.265692 -0.261552 -0.260492 -0.241273 -0.236161 -0.231580 -0.230537 -0.227659 -0.223702 -0.221985 -0.202393 -0.085598 -0.071564 -0.066790 -0.048086 -0.043120 -0.032827 -0.024686 -0.007042 -0.001116 0.014986 0.022084 0.037568 0.049825 0.072185 0.075475 0.080634 0.086492 0.096889 0.097680 0.101689 0.109590 0.109858 0.122308 0.125866 0.129666 0.133710 0.142323 0.145861 0.149797 0.151979 0.154335 0.157099 0.157916 0.159086 0.167207 0.172621 0.174387 0.178571 0.180645 0.189041 0.197793 0.200360 0.210391 0.214314 0.222975 0.228708 0.236011 0.239975 0.245684 0.250423 0.254004 0.255071 0.263072 0.270275 0.272677 0.273484 0.275916 0.282531 0.285016 0.289148 0.293394 0.300855 0.302686 0.309803 0.314040 0.316123 0.319726 0.327173 0.333522 0.338862 0.341242 0.348843 0.353526 0.355959 0.361884 0.367032 0.371816 0.377092 0.379103 0.388362 0.390412 0.398079 0.400669 0.403788 0.410761 0.418389 0.419199 0.422096 0.428457 0.440551 0.444987 0.460577 0.467164 0.471463 0.480979 0.493601 0.496627 0.500755 0.517157 0.533259 0.537398 0.551721 0.562489 0.573858 0.577753 0.584305 0.587654 0.599963 0.603853 0.614644 0.626502 0.635108 0.639051 0.649700 0.657544 0.682305 0.693181 0.699328 0.716723 0.720924 0.733706 0.742177 0.752945 0.774567 0.779986 0.788713 0.794281 0.803061 0.810886 0.829856 0.839582 0.848252 0.854446 0.865750 0.886180 0.887452 0.891214 0.894433 0.914172 0.920372 0.943348 0.949017 0.956735 0.960305 0.971108 0.981923 0.984438 1.012598 1.016397 1.018617 1.027892 1.051572 1.067228 1.070506 1.077105 1.079872 1.088698 1.097397 1.103999 1.109896 1.120809 1.155901 1.177606 1.185668 1.211313 1.219149 1.227593 1.251719 1.288271 1.292861 1.344763 1.359369 1.375838 1.391105 1.406308 1.438962 1.477014 1.507452 1.713472 1.742304 1.765261 5.078046 5.148054 5.178763 7.391798 22.253191 22.299171 22.366876 22.430243 22.482393 22.509596 22.521898 22.534491 22.544111 22.580715 22.601236 22.611084 22.627373 22.653451 22.684505 22.687569 22.704712 22.748538 22.776522 31.468031 41.428644 41.448383 41.524261 41.530266 41.553168 191.638075 121.097972 29.115502 29.116766 29.116729 29.119616 29.119638 22.044296 15.958578 15.957177 15.956158 15.955723 15.953148 15.956154 15.958480 15.954679 15.954643 15.954512 15.954309 15.955980 15.954137 15.957088 15.954625 15.956333 15.956915 15.953075 15.956979 18.405309 17.467690 17.473040 17.475517 2.421775 2.558203 2.764296 2.572859 2.046966 2.838233 1.589316 1.563230 1.753398 1.557494 1.613711 1.625028 1.673577 1.738031 1.959406 1.747983 1.741641 1.605286 1.550214 1.687645 1.611944 1.820725 1.659488 1.457285 1.513541 1.303461 1.716755 1.657229 1.329305 1.463299 1.462416 1.321544 1.404747 1.576132 1.406821 1.637413 1.333798 1.322526 1.546080 1.239037 1.231860 1.483980 1.137854 2.386700 1.670845 1.518325 1.571153 1.245920 1.253753 1.384289 1.386015 1.161499 1.542402 1.314206 1.586124 1.356488 2.016861 1.863544 1.984343 1.228204 2.334878 2.143056 1.205150 1.673969 2.259034 2.327656 1.967244 1.449587 1.787920 1.886506 1.399019 3.043908 1.488032 1.625458 2.224774 1.493633 2.666911 2.473271 2.776843 2.266403 1.528366 2.045842 1.194161 1.768111 1.743797 1.322556 1.170034 1.618633 1.406463 1.153680 1.351685 1.110953 1.390023 1.366587 1.372588 1.394623 1.388219 1.566150 1.182189 1.490387 1.511235 1.644221 1.343286 1.356092 1.263408 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6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|47 H 1S|2S 0.74103 1.22738 0.97771 1.00546 1.13034 0.62505 1.79720 1.79738 1.79695 0.20955 0.20908 0.20850 0.69837 0.70458 0.70591 0.50939 0.41548 0.34344 1.13287 0.85893 0.97717 1.02092 1.22805 0.95194 1.07851 0.50887 0.35789 0.44038 1.13286 0.85893 0.97675 1.01995 1.14841 1.21431 0.89699 0.46619 0.51197 0.33418 1.13232 0.85938 0.93997 0.91457 0.96861 1.25736 1.21320 0.18794 0.45293 0.42973 1.13231 0.85940 0.94309 0.90179 1.09062 1.05069 1.29049 0.27705 0.27354 0.45654 1.13253 0.85914 0.97642 0.85518 1.29159 1.05494 1.03524 0.41229 0.34454 0.25604 1.15907 0.83118 0.82044 0.74061 0.96417 1.13764 1.03673 0.11051 0.41027 0.24859 1.17442 0.81392 0.74379 0.59554 0.79906 0.86830 0.91127 -0.05120 0.18093 0.05314 1.17443 0.81411 0.73279 0.72445 0.91104 0.81592 0.88119 0.11715 0.15111 0.18354 1.17439 0.81401 0.75383 0.56246 0.91226 0.80340 0.89514 -0.04488 0.19429 0.18471 1.17439 0.81405 0.75497 0.54213 0.93520 0.79298 0.88448 0.04654 0.17917 0.10815 1.17441 0.81410 0.76867 0.30533 0.81615 0.83776 0.91107 -0.10263 0.07959 -0.11260 1.17420 0.81441 0.72421 0.68766 0.83937 0.94124 0.94292 0.09116 0.21028 0.20933 1.17434 0.81408 0.75111 0.56015 0.93687 0.81137 0.87919 0.06231 0.19677 0.13611 1.17433 0.81410 0.74716 0.55959 0.91053 0.82759 0.88990 0.10301 0.22900 0.17745 1.17443 0.81401 0.75796 0.39600 0.88912 0.90586 0.77679 -0.10074 -0.29181 0.13343 1.17437 0.81397 0.76210 0.33590 0.74294 0.93683 0.87186 -0.02994 -0.02092 0.15498 1.17424 0.81416 0.72423 0.70130 0.86053 0.90241 0.92900 0.10121 0.18648 0.22471 1.17443 0.81391 0.77018 0.33936 0.94230 0.76693 0.83066 -0.03500 0.01573 0.17877 1.17432 0.81397 0.74666 0.58640 0.90274 0.92687 0.80492 0.14523 0.15208 0.24300 1.17436 0.81406 0.74721 0.56950 0.89747 0.92388 0.80125 0.12472 0.19037 0.23173 1.17437 0.81403 0.75314 0.53513 0.92487 0.90127 0.79592 0.09309 0.07237 0.23878 1.17451 0.81425 0.79832 0.16043 0.82332 0.80483 0.83953 0.14015 0.13030 0.10521 1.17451 0.81413 0.76229 0.44581 0.83679 0.80403 0.92271 0.07182 0.11549 0.07907 1.17437 0.81432 0.74916 0.68873 0.73592 0.95085 0.94256 0.08167 0.19619 0.18211 1.17446 0.81430 0.75543 0.59076 0.85991 0.83034 0.91749 0.20377 0.25610 0.18412 0.50665 0.23599 0.50652 0.23349 0.50661 0.20705 0.50597 0.20232 0.50496 0.26583 0.50478 0.23858 0.50473 0.23860 0.50469 0.18698 0.51345 0.24790 0.50858 0.26225 0.50946 0.27352 0.50870 0.21907 0.48781 0.17032 0.51529 0.24735 0.51209 0.24545 0.51428 0.25401 0.51334 0.25033 0.51172 0.25386 0.51387 0.25845 0.51263 0.27027 0.51261 0.26748 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 47 S O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.897201 -0.555540 -0.560547 -0.356006 -0.275515 -0.217903 -0.459232 -0.089173 -0.505740 -0.249607 -0.232061 0.508132 -0.634767 -0.322293 -0.432674 0.544946 0.257913 -0.618279 0.202731 -0.496187 -0.474552 -0.302957 0.209153 -0.026642 -0.515879 -0.586681 0.257355 0.259993 0.286337 0.291715 0.229207 0.256633 0.256667 0.308329 0.238649 0.229169 0.217022 0.272228 0.341878 0.237357 0.242460 0.231715 0.236334 0.234420 0.227682 0.217098 0.219910 0.00000 -1.24815948e+00 -1.82881227e+00 -1.74636629e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1725 -4.6484 -0.4439 5.6453 -187.1566 -160.1403 -156.6198 -37.3258 -13.5173 3.5949 -19.1844 7.8320 11.3524 -37.3258 -13.5173 3.5949 -416.5232 -0.6753 16.7286 -73.7963 -188.0264 -154.6339 -42.6448 -13.0688 10.7971 7.5920 -27866.3546 -1276.1383 -867.4297 -1407.7861 -895.2645 -89.5869 8.0120 78.7838 -67.6352 -4840.6065 -4586.2260 -355.2743 142.5178 47.0199 -40.3393 0 -1563.8181416 5.308E-9 1.337E-5 -14.2631376,5.8228779,8.4402598,-27.7508543,-10.0497649,2.6727412 C01 [X(C19H21N1O5S1)] -1.2481595 -1.8288123 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-0.000001106 -0.000001345 0.000005572 -0.000004095 -0.000004690 -0.000004508 -0.000001567 -0.000002634 0.000003306 0.000001817 -0.000002323 -0.000003298 -0.000002252 -0.000002157 -0.000001273 0.000000037 -0.000001447 -0.000001850 -0.000001771 -0.000000838 -0.000002299 0.000004048 -0.000001081 0.000000983 0.000001504 0.000002169 -0.000004354 -0.000007540 0.000000799 -0.000000153 0.000003062 0.000001123 -0.000004164 -0.000004041 -0.000001099 0.000001511 -0.000001582 -0.000000488 0.000002094 0.000002105 0.000002690 0.000000497 0.000003991 0.000000106 0.000004244 0.000005107 0.000005135 0.000000300 -0.000000028 -0.000004980 -0.000002081 -0.000001930 -0.000001751 -0.000002177 -0.000002002 0.000005502 -0.000006463 0.000003858 0.000002764 -0.000001219 0.000000285 -0.000003458 354.2719999999997 AuxInfo=1/0/N:26,13,25,24,9,18,21,14,15,10,11,22,20,16,12,8,17,19,23,7,6,2,3,5,4,1/E:(8,9)(10,11)(22,23)/CRV:1.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:47SO1O1OOO1NC3CC3C3C3CC3C3C3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s8;s7;s9;s10s12;s11s12;;s4;s16;s5s17;s16s19;s16;s17s21;s4s6s7;s18;s5;s24;s9;s9;s10;s11;s13;s13;s13;s14;s15;s18;s18;s20;s7;s21;s22;s24;s25;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000267642 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H21NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.2719999999997 0 1 AuxInfo=1/0/N:26,13,25,24,9,18,21,14,15,10,11,22,20,16,12,8,17,19,23,7,6,2,3,5,4,1/E:(8,9)(10,11)(22,23)/CRV:1.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:47SO1O1OOO1NC3CC3C3C3CC3C3C3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s8;s7;s9;s10s12;s11s12;;s4;s16;s5s17;s16s19;s16;s17s21;s4s6s7;s18;s5;s24;s9;s9;s10;s11;s13;s13;s13;s14;s15;s18;s18;s20;s7;s21;s22;s24;s25;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19113.inp" -scrdir="/scratch/" chk=000267642-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 000267642 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000127 0.000045 0.098546 0.025178 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.382151e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2267.5352691998 310 720 310 99 99 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 47 47 47 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 0 354.2719999999997 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4.090466 3.089532 5.963453 8.244500 5.433588 3.723153 1.404939 3.840690 2.468383 0.000000 4.676617 5.402046 5.383793 3.636856 6.029414 3.033728 1.417419 2.787167 5.541545 2.445641 2.455493 0.000000 2.823709 3.339753 3.319881 10.529748 12.280664 9.276803 8.381435 4.383682 1.525093 5.150982 5.159114 7.009088 0.000000 4.163568 4.524642 5.235244 4.400540 6.623147 2.950087 2.490967 2.423617 5.024952 1.410019 2.851447 1.422652 6.450969 0.000000 4.147504 5.220527 4.475659 4.623931 6.965493 4.430924 2.423851 2.411231 5.046393 2.832198 1.407197 1.423214 6.451465 2.467962 0.000000 12.151006 12.401734 12.993237 4.263008 3.699624 5.130833 6.395972 10.319145 12.872668 9.401238 10.092402 7.666764 14.359293 8.012382 8.812561 0.000000 9.517724 9.948861 10.282698 1.435541 2.516127 2.843611 3.595437 7.648235 10.233699 6.871113 7.314992 4.919743 11.736453 5.461154 6.008326 2.833389 0.000000 13.599339 13.777540 14.472388 5.793079 4.931585 6.536563 7.916407 11.786934 14.319786 10.821491 11.600797 9.168365 15.796584 9.449199 10.332308 1.530241 4.363428 0.000000 10.479658 10.959115 11.294429 2.474560 1.400429 3.775160 4.607928 8.617373 10.993062 7.834668 8.280057 5.917381 12.510012 6.440053 6.974215 2.470091 1.419751 3.869799 0.000000 11.757794 12.140703 12.607282 3.751601 2.379728 4.827313 5.925261 9.906882 12.301686 9.048852 9.622892 7.224358 13.810220 7.653347 8.323786 1.411711 2.435604 2.556338 1.416419 0.000000 11.305028 11.491122 12.100340 3.742181 4.236103 4.462974 5.689746 9.498890 12.200494 8.587017 9.294280 6.902824 13.660256 7.222115 8.048981 1.419648 2.442209 2.562481 2.840255 2.436959 0.000000 9.974976 10.240613 10.729209 2.450675 3.778090 3.298831 4.299600 8.149999 10.889966 7.302232 7.898628 5.522095 12.354693 5.925777 6.644968 2.452027 1.408456 3.856314 2.456350 2.809407 1.407808 0.000000 7.064381 7.536988 7.880422 1.423536 3.904946 1.248610 1.387219 5.198659 7.810330 4.438872 4.962101 2.516964 9.303368 3.032791 3.752656 5.163654 2.456748 6.665104 3.503147 4.742580 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17.238667 11.247837 18.003433 2.591160 2.592974 5.727030 5.767583 0.000000 2.999775 2.931675 3.682436 10.885323 12.710247 9.445572 8.757340 4.680912 2.179832 5.259569 5.656933 7.363281 1.103538 6.629830 6.943324 14.571435 12.029994 15.974121 12.849573 14.103263 13.823377 12.551894 9.591765 17.018650 11.423723 17.844491 3.125680 2.550767 4.888102 5.613673 1.790300 0.000000 2.998523 3.711180 2.904977 10.915246 12.788528 9.823734 8.711270 4.663507 2.179146 5.644024 5.229627 7.335179 1.103523 6.930962 6.591783 14.866005 12.180558 16.329378 13.004923 14.331840 14.121763 12.781985 9.740624 17.285596 11.492439 18.159325 2.549693 3.125678 5.612718 4.855432 1.790777 1.793981 0.000000 5.027723 5.128698 6.213319 4.165139 6.232827 2.232190 2.739543 3.421453 5.807310 2.181005 3.942961 2.181492 7.200802 1.091655 3.454328 7.341340 4.992145 8.719856 5.939832 7.049634 6.569659 5.366816 2.741947 9.838532 5.361052 10.732711 5.948015 5.275544 2.530628 5.036978 7.834363 7.282431 7.774066 0.000000 5.006064 6.188415 5.059252 4.576461 6.863281 4.931257 2.636937 3.409241 5.841669 3.928740 2.169990 2.188546 7.202687 3.460433 1.096632 8.815487 6.003504 10.340739 6.926464 8.285928 8.093156 6.693707 4.022082 11.074632 5.987244 12.120173 5.304982 6.036636 5.022856 2.524346 7.857637 7.782207 7.235391 4.358385 0.000000 13.746125 13.829822 14.723101 6.263201 5.278832 6.645414 8.287059 11.978436 14.401740 10.923465 11.912823 9.459242 15.857440 9.587920 10.701240 2.168480 4.834901 1.108506 4.294389 3.008761 3.122064 4.363316 6.963841 2.149760 6.444756 2.654416 14.326262 13.776579 11.227175 12.874944 16.342965 15.986189 16.453202 8.769763 10.809438 0.000000 13.903752 14.024442 14.730263 6.227055 5.796797 6.948942 8.287595 12.109579 14.754970 11.149942 11.923162 9.519801 16.214125 9.794781 10.666327 2.155104 4.834968 1.108926 4.615278 3.432993 2.635402 4.033455 7.071717 2.154731 7.045299 3.215525 14.656367 14.235582 11.537920 12.825388 16.789624 16.352993 16.712813 9.071576 10.669114 1.774241 0.000000 12.536396 12.954713 13.409214 4.621134 2.539294 5.680188 6.755034 10.695585 12.954610 9.846483 10.404635 8.039859 14.464956 8.468244 9.111247 2.184092 3.416916 2.775764 2.154291 1.094890 3.438452 3.904031 5.609215 2.747792 3.908765 3.284101 12.673277 12.399033 10.358062 11.275980 14.847182 14.788895 15.014276 7.866347 9.049100 3.096146 3.808470 0.000000 6.594914 7.441555 7.024855 2.257413 4.747454 3.217649 1.023022 4.737433 7.392543 4.542910 3.971062 2.098024 8.866635 3.390398 2.567207 6.492269 3.683746 8.018315 4.639604 5.973298 5.832079 4.452145 2.038897 8.747531 4.127744 9.800373 6.985144 7.278338 5.521827 4.682965 9.474876 9.326800 9.100811 3.750205 2.331294 8.508035 8.377722 6.774952 0.000000 11.783920 11.864259 12.562032 4.616982 5.331345 5.132766 6.395589 10.027220 12.797326 9.092234 9.870645 7.531888 14.223343 7.776397 8.672405 2.184306 3.432097 2.770550 3.935738 3.433211 1.095512 2.170493 5.248359 4.092905 6.263413 5.297495 12.751911 12.344023 9.491130 10.772150 14.881625 14.324216 14.669461 7.099291 8.744512 3.277687 2.400276 4.351962 6.562964 0.000000 9.406734 9.615276 10.102420 2.652884 4.670490 3.207492 4.018119 7.626391 10.482790 6.808682 7.393666 5.115179 11.909561 5.490971 6.198939 3.449723 2.161724 4.742685 3.439627 3.904268 2.182123 1.095059 3.052882 5.890125 5.112720 7.102193 10.400970 10.126569 7.338117 8.274120 12.605624 12.063141 12.288369 4.988618 6.287826 5.229177 4.733967 4.998755 4.211835 2.512263 0.000000 14.699083 15.084783 15.416182 6.464401 5.179664 7.830504 8.708377 12.827455 15.374205 12.032732 12.419390 10.078703 16.885381 10.624914 11.061202 2.869144 5.182800 2.227113 4.451290 3.224657 3.942634 4.978770 7.639326 1.100725 6.639706 2.125620 15.095383 14.908875 12.583176 13.226998 17.374569 17.184174 17.341607 10.054695 10.856034 3.114744 2.608684 3.034818 8.557289 4.275712 5.890723 0.000000 9.853169 10.586757 10.717352 3.977173 2.051389 4.728983 4.971601 8.148160 9.781613 7.563047 7.801435 5.897007 11.264438 6.412750 6.691690 5.639103 4.101456 6.818324 3.323330 4.317893 6.108480 5.463376 4.410814 7.013436 1.100885 7.449388 9.318037 9.254718 8.183235 8.566310 11.450739 11.777286 11.825041 6.152446 6.659426 6.992133 7.738482 4.279075 5.009130 7.193295 6.193091 7.096884 0.000000 8.793090 9.329234 9.782152 2.893093 2.137715 3.008455 3.818809 7.046233 8.935848 6.250934 6.890673 4.723122 10.434934 5.016582 5.792716 4.898895 3.021586 6.212050 2.695302 3.841684 5.059310 4.266758 2.965629 6.791448 1.106121 7.394370 8.639001 8.346322 6.785285 7.797669 10.737402 10.815028 11.037562 4.572165 5.979776 6.300537 7.020390 4.181847 4.159587 6.078231 4.872874 7.000769 1.805481 0.000000 8.693285 9.501072 9.413293 2.504936 2.136945 3.718429 3.357443 6.893905 8.887833 6.421674 6.383350 4.423945 10.404283 5.200057 5.151092 5.411939 3.137081 6.815390 2.951278 4.295493 5.495967 4.530842 3.015263 7.197072 1.103276 7.926188 8.403856 8.496781 7.189886 7.128592 10.731081 10.926428 10.853678 5.103065 5.018335 7.171406 7.554514 4.656198 3.246321 6.540575 5.045261 7.127311 1.804427 1.811215 0.000000 16.366382 16.717010 17.211665 8.281973 6.310579 9.380857 10.502139 14.518544 16.840572 13.642309 14.202620 11.828096 18.348110 12.254626 12.876247 4.568948 6.978745 3.546440 5.933179 4.614723 5.884182 6.958893 9.354212 2.144474 7.710233 1.095653 16.566818 16.271077 14.110107 15.050257 18.733190 18.644772 18.897648 11.597973 12.733937 3.747466 4.138932 3.894880 10.435414 6.230045 7.959269 2.471625 7.873372 8.039991 8.427531 0.000000 15.668878 15.860986 16.646610 7.943128 6.130730 8.584816 10.069755 13.876020 16.139600 12.868872 13.734833 11.300931 17.616662 11.520342 12.480705 3.993405 6.561313 2.817385 5.597695 4.220229 5.274439 6.424852 8.797951 2.145838 7.405647 1.097554 15.975246 15.488141 13.210494 14.663057 18.003685 17.821132 18.237940 10.743382 12.497020 2.461495 3.511635 3.621156 10.184388 5.554643 7.405242 3.114037 7.636933 7.478949 8.243262 1.867904 0.000000 C19H21NO5S 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 0 354.2719999999997 AuxInfo=1/0/N:26,13,25,24,9,18,21,14,15,10,11,22,20,16,12,8,17,19,23,7,6,2,3,5,4,1/E:(8,9)(10,11)(22,23)/CRV:1.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:47SO1O1OOO1NC3CC3C3C3CC3C3C3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s8;s7;s9;s10s12;s11s12;;s4;s16;s5s17;s16s19;s16;s17s21;s4s6s7;s18;s5;s24;s9;s9;s10;s11;s13;s13;s13;s14;s15;s18;s18;s20;s7;s21;s22;s24;s25;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7006875 0.0486829 0.0479010 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= 20503 NPrTT= 103893 LenC2= 14465 LenP2D= 43740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.72D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 279 279 279 279 279 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1563.01274079779 -1562.44868503696 0.564055760822 -1563.39904941686 -0.950364379896 -1563.03737348725 0.361675929611 -1563.75960366466 -0.722230177411 -1563.75029414012 0.009309524539 -1563.78285578903 -0.032561648913 -1563.81737703127 -0.034521242237 -1563.81772346733 -0.000346436059 -1563.81798970510 -0.000266237766 -1563.81800773802 -0.000018032919 -1563.81809138346 -0.000083645445 -1563.81810106260 -0.000009679136 -1563.81809259065 0.000008471950 -1563.81810412171 -0.000011531068 -1563.81810449774 -0.000000376024 -1563.81810450691 -0.000000009172 -1563.81810450812 -0.000000001205 -1563.81810450818 -0.000000000061 -1563.81810450822 -0.000000000039 -1563.81810451 20 1.557151111529e+03 -8.199920759091e+03 2.811416273854e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 939524096 MDV= 939325971 LenX= 939325971 LenY= 939229430 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 580000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 6.73D+02 1.26D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 1.80D+02 2.65D+00. 141 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 6.36D-01 8.98D-02. 141 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 2.72D-04 1.63D-03. 106 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 5.61D-08 2.31D-05. 14 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 4.84D-12 1.72D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 2.10D-15 4.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 687 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 434.436 -8.582 206.117 -12.635 6.220 193.584 610.920 1.513 419.031 -55.613 48.410 441.099 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5699.700S Fri Mar 2 10:10:04 2018 -88.28161 -18.83037 -18.79574 -18.78084 -18.75299 -18.75297 -14.07708 -10.07924 -9.99240 -9.97701 -9.97670 -9.95974 -9.95655 -9.95227 -9.94559 -9.94388 -9.94327 -9.93384 -9.92504 -9.92060 -9.91210 -9.91112 -9.91104 -9.90981 -9.90798 -9.89717 -7.87407 -5.89393 -5.89217 -5.89089 -1.03980 -0.97316 -0.96070 -0.95570 -0.90476 -0.86496 -0.81257 -0.79078 -0.74077 -0.73386 -0.72182 -0.71416 -0.69651 -0.68755 -0.65612 -0.63680 -0.62816 -0.60779 -0.59536 -0.57258 -0.56378 -0.54879 -0.54199 -0.52307 -0.50533 -0.50413 -0.47694 -0.46375 -0.45774 -0.44489 -0.43839 -0.43370 -0.42871 -0.42770 -0.42506 -0.42167 -0.41479 -0.40771 -0.39971 -0.39392 -0.39150 -0.38882 -0.38612 -0.38015 -0.37304 -0.36867 -0.36264 -0.35373 -0.35061 -0.34326 -0.34147 -0.33428 -0.32795 -0.31926 -0.31366 -0.30804 -0.29897 -0.28076 -0.26569 -0.26155 -0.26050 -0.24127 -0.23616 -0.23158 -0.23054 -0.22765 -0.22370 -0.22198 -0.20239 -0.08560 -0.07156 -0.06679 -0.04808 -0.04311 -0.03283 -0.02468 -0.00705 -0.00111 0.01500 0.02210 0.03757 0.04983 0.07219 0.07547 0.08064 0.08649 0.09689 0.09769 0.10169 0.10960 0.10986 0.12232 0.12587 0.12967 0.13371 0.14232 0.14587 0.14980 0.15197 0.15434 0.15710 0.15792 0.15909 0.16721 0.17263 0.17439 0.17857 0.18065 0.18905 0.19779 0.20037 0.21042 0.21432 0.22299 0.22870 0.23603 0.23999 0.24568 0.25043 0.25401 0.25508 0.26308 0.27027 0.27271 0.27351 0.27591 0.28252 0.28503 0.28916 0.29338 0.30087 0.30267 0.30982 0.31407 0.31614 0.31974 0.32720 0.33353 0.33887 0.34127 0.34886 0.35354 0.35595 0.36191 0.36701 0.37183 0.37712 0.37912 0.38838 0.39042 0.39815 0.40068 0.40379 0.41078 0.41839 0.41921 0.42219 0.42843 0.44055 0.44499 0.46061 0.46719 0.47147 0.48098 0.49360 0.49664 0.50076 0.51712 0.53327 0.53739 0.55174 0.56248 0.57387 0.57776 0.58430 0.58765 0.59996 0.60388 0.61464 0.62654 0.63510 0.63911 0.64967 0.65752 0.68231 0.69318 0.69933 0.71674 0.72095 0.73367 0.74218 0.75295 0.77456 0.77999 0.78870 0.79428 0.80306 0.81090 0.82985 0.83959 0.84823 0.85445 0.86575 0.88619 0.88745 0.89121 0.89443 0.91416 0.92038 0.94336 0.94901 0.95673 0.96031 0.97110 0.98193 0.98444 1.01260 1.01640 1.01864 1.02788 1.05155 1.06723 1.07050 1.07711 1.07987 1.08869 1.09743 1.10400 1.10992 1.12082 1.15595 1.17761 1.18566 1.21133 1.21915 1.22759 1.25172 1.28826 1.29287 1.34478 1.35936 1.37584 1.39111 1.40629 1.43899 1.47704 1.50745 1.71346 1.74230 1.76525 5.07803 5.14805 5.17877 7.39179 22.25319 22.29918 22.36687 22.43024 22.48240 22.50961 22.52190 22.53450 22.54411 22.58073 22.60123 22.61109 22.62738 22.65345 22.68450 22.68757 22.70473 22.74854 22.77653 31.46803 41.42865 41.44838 41.52426 41.53026 41.55318 191.63808 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 47 S O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.897208 -0.555544 -0.560550 -0.356018 -0.275572 -0.217830 -0.459291 -0.089415 -0.505643 -0.249465 -0.231939 0.508262 -0.634815 -0.322279 -0.432768 0.544933 0.258024 -0.618253 0.202822 -0.496075 -0.474609 -0.303008 0.208987 -0.026622 -0.515794 -0.586693 0.257339 0.259977 0.286309 0.291688 0.229211 0.256638 0.256669 0.308345 0.238693 0.229145 0.217012 0.272196 0.341883 0.237320 0.242437 0.231695 0.236315 0.234400 0.227659 0.217102 0.219918 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O O O N C C C C C C C C C C C C C C C C C C C 0.897208 -0.555544 -0.560550 -0.356018 -0.275572 -0.217830 -0.117409 -0.089415 0.011672 0.036844 0.059749 0.508262 0.107703 -0.013934 -0.194075 0.544933 0.258024 -0.172096 0.202822 -0.223879 -0.237289 -0.060571 0.208987 0.205073 0.182579 -0.149673 0.00000 1.24484066e+00 1.83616147e+00 1.10404362e-01 4.34435794e+02 -8.58155148e+00 2.06116840e+02 -1.26345544e+01 6.21976053e+00 1.93584205e+02 -4.2359 -0.0015 -0.0010 0.0006 0.2406 4.9835 14.2151 16.0755 17.9471 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1864 15.7319 17.8040 28.0585 40.0532 42.3053 44.1364 61.3439 67.8643 72.5968 86.8783 89.7250 121.6505 137.6787 150.5730 162.4665 182.4745 192.0771 201.6089 226.9911 228.3371 245.5568 258.3173 271.6721 304.2569 317.9697 321.6545 355.6323 357.4100 369.2605 379.6872 382.1265 413.5395 448.1394 465.3786 471.0296 502.5602 516.4538 553.3399 564.2204 607.0630 617.0486 619.3087 651.7242 658.9446 680.6356 701.2156 715.9563 722.7238 739.7940 764.5177 779.5680 789.3971 811.6227 838.3496 853.2117 865.0551 872.4320 898.5276 908.6909 920.9419 937.1894 941.6968 946.7453 951.2235 964.0109 974.1900 990.9612 991.3146 1005.0343 1015.2451 1040.8719 1057.1936 1066.3441 1088.8192 1105.8269 1116.1522 1121.3588 1137.7729 1148.4458 1161.0642 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