Gaussian 09 GINC-KIMIK2025 CBGUSER 000229614 EM64L-G09RevD.01 5-Jan-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 294.26309999999984 0 1 AuxInfo=1/0/N:13,11,10,8,6,5,22,21,7,20,19,18,16,9,14,17,15,12,4,2,3,1/E:(20,21)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:47SO1O1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s1s7;s8;s10;s4;s11;s12;s14;s12;s15;s16s17;s15;s17;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;s14;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12352.inp" -scrdir="/scratch/" chk=000229614.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 000229614 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 2 3 4 9 12 37 6 7 23 24 8 25 26 9 27 28 10 29 30 31 32 11 33 34 13 35 36 14 16 38 39 40 15 41 17 19 18 42 18 20 43 21 44 22 45 22 46 47 1.4446 1.4421 1.7288 1.7524 1.4188 1.0302 1.5347 1.5358 1.1074 1.1073 1.5346 1.1076 1.1077 1.5312 1.1111 1.1122 1.5345 1.1072 1.1072 1.1121 1.1113 1.5352 1.1071 1.1071 1.527 1.1076 1.1076 1.3869 1.435 1.096 1.0958 1.096 1.4246 1.0864 1.4204 1.4334 1.3702 1.0948 1.4305 1.4298 1.0915 1.3719 1.0882 1.3725 1.0892 1.4261 1.0895 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 2 3 3 4 1 1 12 6 6 6 7 7 23 5 5 5 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 1 1 1 7 7 31 8 8 8 11 11 33 10 10 10 13 13 35 4 4 14 11 11 11 38 38 39 12 12 15 14 14 17 12 12 18 15 15 18 16 16 17 15 15 21 17 17 22 19 19 22 20 20 21 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 9 4 9 9 12 37 37 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 11 33 34 33 34 34 13 35 36 35 36 36 14 16 16 38 39 40 39 40 40 15 41 41 17 19 19 18 42 42 18 20 20 17 43 43 21 44 44 22 45 45 22 46 46 21 47 47 120.5697 102.8545 110.4973 109.659 109.356 102.1758 126.2744 118.2013 115.1326 111.1372 109.8254 109.84 110.0266 110.0345 105.8421 111.364 109.993 109.9826 109.806 109.8083 105.7339 111.3584 109.3811 109.4577 110.182 110.0965 106.2297 111.3605 109.9277 109.9292 109.8241 109.8248 105.8259 110.2117 111.9084 111.7155 109.5809 109.5765 103.6528 111.4777 110.0001 109.9993 109.7603 109.7608 105.6801 111.6802 109.8816 109.8816 109.6917 109.6917 105.8473 119.1957 120.4329 120.3574 111.6392 111.1908 111.6392 107.3936 107.3502 107.3943 120.1975 121.2804 118.522 119.5888 121.4704 118.9399 119.6777 120.3078 119.9221 118.8619 119.3769 121.7581 121.2932 120.1872 118.5163 120.3738 118.6318 120.9944 120.4807 118.6618 120.8575 120.629 120.79 118.5809 120.1995 121.0188 118.7816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2 2 3 3 9 9 2 2 2 3 3 3 4 4 4 1 1 37 37 7 7 7 23 23 23 24 24 24 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 8 8 8 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 4 4 16 16 4 4 14 14 12 12 41 41 14 14 19 19 14 14 17 17 12 12 42 42 15 15 20 20 15 15 18 18 15 15 44 44 17 17 45 45 19 19 46 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 12 12 12 12 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 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 12 37 12 37 12 37 7 31 32 7 31 32 7 31 32 14 16 14 16 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 1 31 32 1 31 32 1 31 32 11 33 34 11 33 34 11 33 34 13 35 36 13 35 36 13 35 36 38 39 40 38 39 40 38 39 40 15 41 15 41 18 42 18 42 17 19 17 19 18 20 18 20 21 44 21 44 17 43 17 43 16 43 16 43 22 45 22 45 22 46 22 46 21 47 21 47 20 47 20 47 -172.3374 0.0999 -42.8826 129.5547 73.0384 -114.5244 76.1747 -161.6175 -45.895 -58.8014 63.4063 179.1289 -174.9422 -52.7345 62.9881 -168.1427 10.5027 19.2182 -162.1364 179.9219 -58.107 57.9551 57.9385 179.9096 -64.0284 -58.0746 63.8965 179.9585 179.936 57.9125 -58.0961 -58.1977 179.7788 63.7702 58.0457 -63.9778 -179.9864 179.995 -58.0582 58.0463 57.9157 179.8625 -64.033 -57.9373 64.0095 -179.886 178.4768 54.9057 -58.1979 -59.9645 176.4645 63.3609 56.8795 -66.6916 -179.7951 179.993 -58.0123 57.9983 57.9862 179.9809 -64.0085 -57.9978 63.9968 -179.9926 -179.9962 58.0418 -58.0342 57.8707 -64.0913 179.8327 -57.8638 -179.8258 64.0982 -60.0769 -179.9927 60.0907 61.9944 -57.9214 -177.838 177.8518 57.936 -61.9806 177.3153 -2.5141 -1.3312 178.8394 -177.1951 6.3023 1.4346 -175.0681 0.044 -179.6134 179.8781 0.2206 1.1277 -179.5051 -179.2061 0.161 179.5064 -0.5627 -0.1532 179.7776 -0.2319 -179.567 176.2844 -3.0507 -1.0358 178.3101 179.6128 -1.0413 -0.0446 -179.9551 179.3035 -0.6069 0.0272 179.9709 -179.9019 0.0417 -0.0831 -179.9727 179.8254 -0.0642 0.0928 179.9849 -179.8521 0.04 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 271 282 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= 17391 NPrTT= 86441 LenC2= 12999 LenP2D= 39264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.97D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00209 0.00297 0.00303 0.00308 0.00320 0.00336 0.00408 0.00703 0.01030 0.01297 0.01711 0.01734 0.01746 0.01821 0.01887 0.01940 0.01941 0.01998 0.02064 0.02073 0.02097 0.02106 0.02170 0.02215 0.02273 0.03423 0.03432 0.03478 0.03487 0.03554 0.03757 0.04175 0.04468 0.04773 0.04779 0.04790 0.04803 0.04820 0.04930 0.05487 0.05559 0.08104 0.08188 0.08308 0.08389 0.08399 0.08409 0.08485 0.08602 0.09461 0.11588 0.11948 0.11983 0.12150 0.12220 0.12257 0.12264 0.12282 0.14016 0.15081 0.15990 0.15997 0.16000 0.16000 0.16001 0.16001 0.16004 0.16016 0.16104 0.16393 0.18695 0.21160 0.21857 0.21904 0.21908 0.21931 0.22000 0.22060 0.22315 0.22444 0.22756 0.22969 0.23839 0.24327 0.24468 0.24778 0.26039 0.28440 0.28948 0.29005 0.29023 0.29077 0.29701 0.29818 0.31748 0.32378 0.32400 0.32498 0.32531 0.32852 0.32853 0.32857 0.32871 0.32898 0.32900 0.32904 0.32908 0.32923 0.33402 0.34130 0.34227 0.34310 0.34557 0.34690 0.34882 0.34937 0.35047 0.35117 0.35854 0.37172 0.38680 0.39322 0.39626 0.40947 0.42063 0.42380 0.42898 0.44300 0.46731 0.48586 0.49830 0.51144 0.63227 0.98770 RFO step: Lambda=-4.52015764D-08. 1 2 3 0.00209666 0.00000189 0.00000000 0.00000103 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 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3.07178 3.07424 3.43338 3.67483 2.67449 1.93684 2.92195 2.93217 2.09651 2.09613 2.92013 2.09642 2.09657 2.88396 2.09139 2.09074 2.92065 2.09795 2.09796 2.08368 2.08213 2.92138 2.09768 2.09781 2.91778 2.09619 2.09621 2.65635 2.72098 2.09078 2.08908 2.09087 2.70211 2.07322 2.73926 2.71415 2.63305 2.06911 2.70755 2.70791 2.07228 2.63923 2.07249 2.63997 2.07252 2.70681 2.07065 2.06985 2.10660 1.78595 1.92197 1.96346 1.88445 1.77197 2.21440 1.92908 2.12184 1.95896 1.90707 1.90634 1.91284 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-0.00029 -0.00029 -0.00027 -0.00028 -0.00028 -0.00025 -0.00026 -0.00026 -0.00023 -0.00023 -0.00016 -0.00016 0.00011 0.00023 0.00004 0.00016 0.00016 0.00009 0.00016 0.00009 -0.00004 -0.00004 0.00003 0.00003 0.00004 0.00005 -0.00003 -0.00002 0.00009 0.00008 -0.00004 -0.00004 -0.00008 -0.00008 -0.00008 -0.00008 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00003 0.00003 0.00002 3.07182 3.07420 3.43274 3.67518 2.67448 1.93684 2.92193 2.93219 2.09652 2.09614 2.92014 2.09643 2.09658 2.88392 2.09137 2.09075 2.92062 2.09796 2.09796 2.08369 2.08213 2.92140 2.09769 2.09782 2.91776 2.09620 2.09622 2.65630 2.72103 2.09080 2.08909 2.09089 2.70215 2.07324 2.73922 2.71417 2.63302 2.06911 2.70758 2.70792 2.07228 2.63922 2.07249 2.63997 2.07253 2.70684 2.07066 2.06986 2.10667 1.78587 1.92203 1.96341 1.88428 1.77219 2.21474 1.92905 2.12176 1.95902 1.90705 1.90636 1.91273 1.91493 1.86115 1.96771 1.90900 1.90816 1.90935 1.90947 1.85686 1.92528 1.91111 1.91436 1.92221 1.91558 1.87461 1.97688 1.90789 1.90846 1.90593 1.90572 1.85500 1.92705 1.80673 1.78009 1.98376 2.00239 1.94218 1.97479 1.90944 1.90892 1.90628 1.90611 1.85443 1.97149 1.90531 1.90502 1.91137 1.91233 1.85464 2.07558 2.11677 2.09076 1.93687 1.94637 1.93745 1.88122 1.87783 1.88131 2.10973 2.09582 2.07757 2.08392 2.12765 2.07152 2.09164 2.08822 2.10179 2.06541 2.08236 2.13537 2.12453 2.08353 2.07482 2.10674 2.07738 2.09906 2.10757 2.07471 2.10091 2.10361 2.09461 2.08497 2.09457 2.10066 2.08795 -3.08688 -0.14539 -0.80038 2.14110 1.20959 -2.13211 1.47012 -2.68381 -0.66560 -0.86277 1.26648 -2.99849 -2.93045 -0.80119 1.21702 -2.93603 0.19208 0.42582 -2.72925 3.12972 -1.02505 1.00175 1.00420 3.13262 -1.12377 -1.02564 1.10278 3.12958 -3.13868 1.02635 -1.02666 -1.01640 -3.13456 1.09562 1.02157 -1.09659 3.13360 3.14132 -1.01240 1.01171 1.01310 -3.14062 -1.11651 -1.01464 1.11482 3.13894 3.08874 1.06751 -1.19520 -1.08290 -3.10413 0.91635 0.97745 -1.04379 2.97669 3.13712 -1.01646 1.00810 1.00656 3.13617 -1.12245 -1.01493 1.11467 3.13924 3.14106 1.01015 -1.01018 1.00969 -1.12122 -3.14156 -1.01153 3.14074 1.12041 -1.04350 -3.14113 1.04392 1.08401 -1.01362 -3.11176 3.11185 1.01423 -1.08391 3.12540 -0.00461 -0.00292 -3.13294 -3.10600 0.09473 0.02201 -3.06045 -0.01922 3.13751 3.11092 -0.01554 0.02231 -3.12877 -3.13393 -0.00182 3.12623 -0.01477 -0.00034 -3.14134 -0.01870 -3.13347 3.06329 -0.05148 -0.00346 3.11145 -3.13526 -0.02036 0.00288 -3.13768 3.13459 -0.00597 0.00150 3.14134 -3.14069 -0.00086 -0.00175 3.14140 3.13880 -0.00124 -0.00047 3.13958 -3.14031 -0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000009 0.006746 0.002097 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.323032e-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 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 2 3 4 9 12 37 6 7 23 24 8 25 26 9 27 28 10 29 30 31 32 11 33 34 13 35 36 14 16 38 39 40 15 41 17 19 18 42 18 20 43 21 44 22 45 22 46 47 1.6255 1.6268 1.8169 1.9446 1.4153 1.0249 1.5462 1.5516 1.1094 1.1092 1.5453 1.1094 1.1095 1.5261 1.1067 1.1064 1.5455 1.1102 1.1102 1.1026 1.1018 1.5459 1.11 1.1101 1.544 1.1093 1.1093 1.4057 1.4399 1.1064 1.1055 1.1064 1.4299 1.0971 1.4496 1.4363 1.3934 1.0949 1.4328 1.433 1.0966 1.3966 1.0967 1.397 1.0967 1.4324 1.0957 1.0953 -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 A81 A82 A83 A84 A85 A86 A87 2 2 2 3 3 4 1 1 12 6 6 6 7 7 23 5 5 5 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 1 1 1 7 7 31 8 8 8 11 11 33 10 10 10 13 13 35 4 4 14 11 11 11 38 38 39 12 12 15 14 14 17 12 12 18 15 15 18 16 16 17 15 15 21 17 17 22 19 19 22 20 20 21 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 9 4 9 9 12 37 37 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 11 33 34 33 34 34 13 35 36 35 36 36 14 16 16 38 39 40 39 40 40 15 41 41 17 19 19 18 42 42 18 20 20 17 43 43 21 44 44 22 45 45 22 46 46 21 47 47 120.6994 102.3277 110.1209 112.498 107.9708 101.5266 126.8758 110.5284 121.5725 112.24 109.2669 109.2254 109.5975 109.7142 106.6366 112.7452 109.3739 109.3285 109.3969 109.4066 106.3895 110.3166 109.492 109.6869 110.1316 109.7589 107.4046 113.2644 109.3176 109.3467 109.2021 109.1883 106.2837 110.4056 103.5265 101.9952 113.6662 114.7198 111.2783 113.1491 109.4005 109.373 109.2215 109.2128 106.2506 112.9575 109.1667 109.1521 109.5121 109.5675 106.2632 118.9182 121.2859 119.7914 110.9735 111.5189 111.0081 107.786 107.5926 107.7906 120.8801 120.0773 119.0394 119.3983 121.9078 118.6883 119.8417 119.6485 120.4226 118.3397 119.3095 122.3485 121.7273 119.3757 118.8796 120.7086 119.0261 120.2653 120.7558 118.8727 120.3715 120.528 120.0097 119.4623 120.0096 120.3567 119.6336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2 2 3 3 9 9 2 2 2 3 3 3 4 4 4 1 1 37 37 7 7 7 23 23 23 24 24 24 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 8 8 8 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 4 4 16 16 4 4 14 14 12 12 41 41 14 14 19 19 14 14 17 17 12 12 42 42 15 15 20 20 15 15 18 18 15 15 44 44 17 17 45 45 19 19 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 12 12 12 12 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 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 12 37 12 37 12 37 7 31 32 7 31 32 7 31 32 14 16 14 16 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 1 31 32 1 31 32 1 31 32 11 33 34 11 33 34 11 33 34 13 35 36 13 35 36 13 35 36 38 39 40 38 39 40 38 39 40 15 41 15 41 18 42 18 42 17 19 17 19 18 20 18 20 21 44 21 44 17 43 17 43 16 43 16 43 22 45 22 45 22 46 22 46 21 47 21 47 20 47 20 -176.8793 -8.4146 -45.8727 122.592 69.2962 -122.2392 84.1902 -153.8047 -38.1659 -49.4745 72.5306 -171.8306 -167.9449 -45.9398 69.699 -168.1668 11.0654 24.5312 -156.2367 179.3584 -58.6933 57.4302 57.5689 179.5171 -64.3593 -58.7329 63.2153 179.3389 -179.8211 58.8216 -58.801 -58.2204 -179.5777 62.7997 58.5493 -62.808 179.5694 179.9885 -58.0009 57.9744 58.0532 -179.9361 -63.9609 -58.1274 63.8832 179.8585 177.0681 61.2505 -68.3889 -61.9556 -177.7732 52.5874 56.091 -59.7266 170.6339 179.7754 -58.2074 57.7894 57.7003 179.7174 -64.2857 -58.122 63.8951 179.892 179.9724 57.8817 -57.8765 57.8552 -64.2356 -179.9938 -57.952 179.9573 64.1991 -59.7717 -179.9567 59.829 62.1251 -58.0599 -178.2743 178.3106 58.1256 -62.0888 179.0855 -0.2509 -0.1584 -179.4948 -177.9668 5.4143 1.2588 -175.3602 -1.1102 179.761 178.233 -0.8958 1.2802 -179.2631 -179.5629 -0.1062 179.117 -0.8494 -0.0177 -179.9841 -1.0763 -179.5395 175.5161 -2.9471 -0.1934 178.2772 -179.6326 -1.162 0.1651 -179.7745 179.5991 -0.3405 0.0863 179.9851 -179.9477 -0.0489 -0.0984 179.9902 179.8403 -0.0711 -0.0287 179.8834 -179.928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.26309999999984 AuxInfo=1/0/N:13,11,10,8,6,5,22,21,7,20,19,18,16,9,14,17,15,12,4,2,3,1/E:(20,21)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:47SO1O1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s1s7;s8;s10;s4;s11;s12;s14;s12;s15;s16s17;s15;s17;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;s14;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.444611 0.000000 1.442051 2.507067 0.000000 1.728779 2.487329 2.597225 0.000000 4.089072 4.671093 4.504516 5.236638 0.000000 5.226288 5.657405 5.418215 6.576809 1.534674 0.000000 2.696180 3.276452 3.082911 4.093795 1.535752 2.532500 0.000000 6.572858 7.037546 6.823966 7.770058 2.534983 1.534605 3.898458 0.000000 1.752399 2.632623 2.612570 2.708782 2.532944 3.894926 1.531159 5.067911 0.000000 7.760100 8.132459 7.877586 9.090016 3.899494 2.534772 5.067268 1.534483 6.392339 0.000000 9.086796 9.493102 9.258719 10.306362 5.072055 3.901175 6.396275 2.537073 7.604975 1.535249 0.000000 2.811393 3.851588 3.193582 1.418770 5.782085 7.168940 4.823594 8.247483 3.424919 9.612742 10.747553 0.000000 10.293642 10.635333 10.373070 11.611203 6.394150 5.068700 7.601198 3.897028 8.909415 2.533931 1.526996 12.092256 0.000000 4.053860 4.888236 4.562185 2.419927 6.838572 8.295139 6.017296 9.265326 4.538970 10.691665 11.740327 1.386897 13.137948 0.000000 5.238051 6.216975 5.521807 3.729793 7.650832 9.095549 6.973982 9.955537 5.558310 11.389855 12.353289 2.437304 13.766213 1.424583 0.000000 3.181432 4.500988 2.977693 2.476826 5.623353 6.893142 4.737446 7.946352 3.602020 9.244515 10.371275 1.435003 11.671237 2.448343 2.828830 0.000000 5.443208 6.635983 5.404584 4.241767 7.519764 8.870113 6.907050 9.694954 5.659326 11.070098 12.014449 2.823782 13.386537 2.458751 1.420450 2.441240 0.000000 4.544008 5.865327 4.255240 3.720631 6.545763 7.796906 5.857704 8.705307 4.775599 10.007519 11.028084 2.425612 12.341358 2.814494 2.454686 1.370166 1.430460 0.000000 6.520127 7.373428 6.904310 4.912713 8.858290 10.338035 8.259027 11.119130 6.802369 12.588190 13.480467 3.755317 14.926967 2.493262 1.433447 4.261980 2.458249 3.761843 0.000000 6.838413 8.058349 6.711311 5.671106 8.625071 9.934086 8.138982 10.644949 6.958172 12.001340 12.851160 4.253379 14.217969 3.762401 2.460571 3.751613 1.429757 2.498669 2.815469 0.000000 7.667522 8.619317 7.913667 6.136143 9.762959 11.212331 9.259481 11.908054 7.862394 13.365055 14.185018 4.871515 15.629661 3.740996 2.434246 5.078802 2.815101 4.245264 1.371888 2.426265 0.000000 7.809842 8.927545 7.832400 6.462091 9.659110 11.028298 9.208289 11.688711 7.934004 13.090968 13.887984 5.077965 15.293165 4.247735 2.823294 4.874036 2.432845 3.747438 2.430950 1.372497 1.426134 0.000000 4.388637 5.237999 4.673420 5.307556 1.107362 2.175826 2.179351 2.764861 2.768770 4.192530 5.190278 5.579302 6.575679 6.576081 7.206220 5.243800 6.936935 5.979421 8.398751 7.928908 9.187219 8.975636 0.000000 4.405575 4.795922 5.115583 5.367991 1.107310 2.175974 2.179414 2.766153 2.767665 4.193419 5.191682 5.988186 6.576838 6.897702 7.763514 6.057639 7.801895 6.986899 8.864210 8.923019 9.815478 9.844787 1.766877 0.000000 5.330865 5.480284 5.608045 6.794126 2.178157 1.107607 2.765267 2.175701 4.189744 2.764272 4.193385 7.573249 5.187127 8.717451 9.643695 7.435884 9.527151 8.458147 10.884784 10.671225 11.844938 11.748668 3.094575 2.540594 0.000000 5.315361 5.869289 5.206259 6.745273 2.178068 1.107666 2.763916 2.175775 4.189459 2.764504 4.193487 7.253360 5.187270 8.464499 9.200485 6.788565 8.832424 7.646569 10.508779 9.854916 11.329535 11.030451 2.541163 3.094620 1.766095 0.000000 2.902595 2.967739 3.414451 4.443126 2.173819 2.755841 1.111066 4.184185 2.180084 5.176931 6.569729 5.414776 7.671573 6.595472 7.683176 5.505659 7.740619 6.720687 8.941702 9.031568 10.023841 10.067411 3.094682 2.537681 2.523222 3.081111 0.000000 2.874432 3.641328 2.700378 4.366735 2.175662 2.758971 1.112209 4.186077 2.179850 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3.699470 9.250435 10.382109 1.439881 11.698016 2.461795 2.855050 0.000000 5.569214 6.894066 5.672391 4.278497 7.525040 8.845868 6.949232 9.653851 5.777545 11.023114 11.959641 2.863560 13.339024 2.486101 1.449554 2.468592 0.000000 4.657256 6.136292 4.498532 3.751232 6.517121 7.739600 5.866403 8.633451 4.867036 9.933224 10.949420 2.451803 12.272156 2.831772 2.475042 1.393352 1.432774 0.000000 6.638992 7.567794 7.194232 4.935184 8.937674 10.404380 8.360450 11.177523 6.950436 12.648427 13.536815 3.788772 14.995683 2.505684 1.436268 4.290989 2.482525 3.781942 0.000000 6.969513 8.322478 6.971544 5.711037 8.605869 9.871749 8.166180 10.555829 7.068423 11.894896 12.728744 4.296301 14.095187 3.790175 2.487616 3.786473 1.432962 2.510643 2.840521 0.000000 7.812769 8.851561 8.218195 6.184167 9.827301 11.250767 9.357107 11.928410 8.017933 13.377276 14.185124 4.928620 15.635461 3.777636 2.462141 5.129018 2.846214 4.278511 1.396618 2.450508 0.000000 7.960385 9.190419 8.124638 6.515971 9.680366 11.009595 9.273910 11.642635 8.073533 13.027326 13.805820 5.138197 15.210253 4.287287 2.857670 4.928729 2.460174 3.782063 2.456539 1.397013 1.432380 0.000000 4.554119 5.566037 4.861401 5.438655 1.109423 2.180303 2.189329 2.797461 2.754160 4.242256 5.263581 5.612781 6.670169 6.612835 7.208991 5.210329 6.883935 5.901600 8.410098 7.852930 9.184027 8.935310 0.000000 4.593906 5.104318 5.321437 5.588984 1.109226 2.179618 2.190689 2.805925 2.758547 4.247482 5.274463 6.119217 6.678329 7.053180 7.887630 6.108819 7.865449 7.008268 9.008099 8.964432 9.945904 9.929459 1.779282 0.000000 5.536154 5.873955 5.722964 7.035856 2.181658 1.109380 2.802416 2.181108 4.210714 2.812478 4.255432 7.699751 5.279122 8.867815 9.743728 7.464999 9.547890 8.439319 11.003313 10.654660 11.936559 11.779529 3.095802 2.529913 0.000000 5.492644 6.267575 5.284944 6.909704 2.181127 1.109459 2.791679 2.181291 4.201636 2.813242 4.253683 7.298537 5.278281 8.518225 9.201159 6.744660 8.755745 7.542945 10.518525 9.738268 11.309983 10.955501 2.537746 3.094892 1.776572 0.000000 3.050134 3.310871 3.511450 4.654587 2.185952 2.805627 1.106717 4.249332 2.171752 5.279089 6.687303 5.538278 7.817826 6.749824 7.809780 5.555092 7.816029 6.755760 9.087104 9.090244 10.163875 10.168991 3.101539 2.539806 2.579743 3.121748 0.000000 2.989250 3.987010 2.762459 4.471912 2.188212 2.808359 1.106373 4.245686 2.166734 5.276721 6.680477 4.971041 7.812543 6.286562 7.121500 4.545383 6.824464 5.595988 8.492681 7.993095 9.417324 9.197925 2.540847 3.103899 3.139784 2.571230 1.783644 0.000000 6.969208 7.813002 7.103090 7.993420 2.801706 2.180680 4.241974 1.110187 5.212353 2.179426 2.805272 8.158610 4.245334 9.125104 9.609745 7.643004 9.156778 8.172110 10.755020 9.945596 11.399028 11.025408 2.566291 3.132961 3.096448 2.535965 4.781579 4.432049 0.000000 7.003458 7.500892 7.434832 8.102413 2.801957 2.181062 4.249066 1.110192 5.219422 2.179251 2.808367 8.519026 4.246995 9.451765 10.129889 8.285284 9.916425 9.005683 11.228955 10.843926 12.020285 11.843938 3.118864 2.575886 2.536745 3.096875 4.446894 4.784523 1.776576 0.000000 2.449584 3.747326 3.140383 2.871648 2.830377 4.271349 2.212647 5.292067 1.102633 6.702568 7.830460 3.060016 9.210222 4.128941 4.938078 2.966543 4.870926 3.966735 6.206117 6.095459 7.170874 7.126648 2.602856 3.155173 4.807410 4.461124 3.117312 2.555846 5.169100 5.470379 0.000000 2.426155 2.893574 3.743859 3.071506 2.902596 4.329313 2.224728 5.377813 1.101818 6.776910 7.921813 3.874903 9.292490 4.775297 5.877967 4.340159 6.187663 5.483826 6.991688 7.491224 8.132164 8.357086 3.244704 2.691948 4.500877 4.847244 2.534598 3.117084 5.566664 5.267436 1.819773 0.000000 8.088356 8.457339 8.158584 9.527727 4.253465 2.814079 5.278157 2.181894 6.643894 1.110046 2.179914 10.064793 2.802233 11.186127 11.927524 9.692478 11.600090 10.493800 13.151457 12.558011 13.964730 13.689851 4.782315 4.441558 2.589026 3.141736 5.168745 5.466786 3.096213 2.534576 7.062216 6.893454 0.000000 8.055030 8.731373 7.853178 9.432279 4.250999 2.810402 5.268905 2.181588 6.635534 1.110114 2.179852 9.759177 2.802884 10.909555 11.487548 9.147086 10.956367 9.785932 12.748031 11.790033 13.432900 12.987482 4.440415 4.784730 3.135166 2.585792 5.455225 5.156966 2.537057 3.095904 6.829296 7.122336 1.776017 0.000000 9.502527 9.989397 9.775008 10.646718 5.268487 4.249355 6.678935 2.805874 7.756583 2.178617 1.109257 10.999207 2.181417 11.924433 12.500817 10.642104 12.168059 11.240875 13.574845 12.963963 14.257815 13.971242 5.437286 5.152647 4.446733 4.785685 6.812291 7.032300 3.125386 2.576764 7.948242 7.844111 2.533761 3.093708 0.000000 9.474059 10.222132 9.521559 10.561381 5.266441 4.246757 6.671490 2.805606 7.749363 2.178434 1.109267 10.720428 2.182140 11.665581 12.082082 10.148173 11.556489 10.583549 13.184748 12.222116 13.737819 13.284350 5.139367 5.451061 4.784914 4.440551 7.031800 6.794213 2.573102 3.130305 7.742146 8.045841 3.093602 2.533204 1.774854 0.000000 2.378548 2.606653 3.545094 1.024930 6.137739 7.493263 4.964016 8.709981 3.616866 10.054245 11.288929 2.138329 12.618382 2.692039 4.107240 3.395815 4.891500 4.569402 5.094999 6.302165 6.429819 6.951929 6.256035 6.183698 7.638842 7.689707 5.172017 5.257797 8.788033 8.743253 3.742678 3.529273 10.169861 10.205372 11.311274 11.343127 0.000000 10.684107 11.070111 10.693005 12.084802 6.718214 5.316989 7.852669 4.282213 9.186754 2.842508 2.197962 12.541503 1.106392 13.624051 14.267801 12.087288 13.852945 12.764857 15.454652 14.690522 16.171792 15.811755 7.060229 6.837520 5.204713 5.501010 7.784414 7.982863 4.810250 4.469127 9.511391 9.414024 2.615702 3.165101 2.547356 3.108319 12.748836 0.000000 11.517192 12.073324 11.533691 12.760173 7.350964 6.096626 8.658887 4.778211 9.876573 3.539386 2.204166 13.048571 1.105494 14.043294 14.536213 12.513201 14.037551 13.022735 15.656207 14.732573 16.246973 15.808359 7.444904 7.455446 6.268419 6.266816 8.787443 8.780166 4.932286 4.934770 10.023013 10.114060 3.818524 3.819314 2.528966 2.530241 13.486628 1.787023 0.000000 10.660334 11.283492 10.462075 12.010951 6.718176 5.316410 7.847930 4.283394 9.182285 2.843507 2.198437 12.297959 1.106441 13.398407 13.901831 11.653786 13.317315 12.188072 15.112735 14.037766 15.714084 15.206087 6.833609 7.067996 5.499606 5.203206 7.979958 7.774291 4.470368 4.812817 9.340468 9.585412 3.165054 2.617457 3.108140 2.548502 12.778998 1.785585 1.787115 0.000000 4.457359 5.049882 5.394091 2.655709 7.384489 8.877798 6.559311 9.850884 5.059031 11.315146 12.364000 2.173786 13.799643 1.097102 2.184306 3.459640 3.476593 3.928760 2.734033 4.668239 4.124252 4.925606 7.165086 7.357690 9.255898 9.099820 7.054063 6.851843 9.682200 9.828495 4.667767 4.919908 11.620429 11.495004 12.342217 12.224316 2.508653 14.086066 14.556413 13.983965 0.000000 2.852647 4.432690 2.375843 2.730579 5.097053 6.212739 4.119535 7.359884 3.331433 8.574330 9.782589 2.198158 11.028450 3.448142 3.948049 1.094924 3.459418 2.164567 5.383731 4.672045 6.196441 5.902030 4.753470 5.725314 6.757169 5.949394 4.894903 3.707953 7.119034 7.806519 2.734096 4.181819 8.983304 8.389842 10.119012 9.596309 3.700109 11.387286 11.891053 10.924253 4.358724 0.000000 5.261598 6.820507 4.819315 4.639189 6.684546 7.758891 6.127636 8.594919 5.356452 9.802705 10.786285 3.445387 12.047897 3.928262 3.467561 2.154762 2.184733 1.096604 4.662488 2.740679 4.920105 4.131027 5.983971 7.301219 8.529718 7.431324 7.072179 5.698332 8.055199 9.078084 4.426144 6.103941 10.429517 9.550668 11.170690 10.355491 5.516554 12.597279 12.785755 11.877502 5.025299 2.486221 0.000000 6.833024 7.549593 7.571387 5.050650 9.299972 10.806812 8.688814 11.598333 7.212653 13.095692 13.993397 4.136020 15.471465 2.736120 2.189570 4.931747 3.474726 4.660685 1.096713 3.937232 2.167320 3.452984 8.864750 9.263333 11.329569 11.004894 9.322907 8.925455 11.247347 11.564547 6.587054 7.102339 13.536245 13.265064 13.961067 13.698583 4.998898 15.878474 16.134932 15.648467 2.505450 6.007355 5.618022 0.000000 7.387394 8.840110 7.186083 6.330927 8.722934 9.876741 8.349452 10.511259 7.407822 11.773621 12.574017 4.932379 13.886396 4.667358 3.476808 4.129126 2.184928 2.740601 3.937243 1.096730 3.449482 2.168821 7.902848 9.183602 10.717544 9.643400 9.322672 8.060508 9.835257 10.889984 6.396279 7.949191 12.492965 11.584226 12.887558 12.009399 7.021574 14.532070 14.508298 13.756008 5.622904 4.831347 2.512801 5.033954 0.000000 8.776541 9.730908 9.249523 7.095235 10.786938 12.230461 10.348202 12.867470 8.977956 14.333440 15.099246 5.905438 16.566496 4.666153 3.455558 6.200137 3.941891 5.374247 2.163785 3.436708 1.095741 2.190045 10.146428 10.844814 12.909814 12.329822 11.135386 10.454268 12.330504 12.909743 8.153238 9.016262 14.922966 14.424186 15.130611 14.639392 7.245250 17.109124 17.148767 16.675258 4.828979 7.274861 5.998566 2.497397 4.347439 0.000000 9.004694 10.265691 9.101742 7.596951 10.549865 11.837716 10.214445 12.398444 9.063486 13.754973 14.468065 6.209572 15.855544 5.382570 3.952895 5.906853 3.455118 4.674428 3.441643 2.167489 2.191559 1.095317 9.747712 10.816998 12.652738 11.753423 11.142014 10.104205 11.718097 12.619277 8.083522 9.368751 14.467814 13.688443 14.652907 13.884598 8.045436 16.506841 16.412630 15.826135 6.002504 6.830390 4.841605 4.348765 2.505079 2.512903 0.000000 0.3612797 0.0760745 0.0662123 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= 253 253 253 253 253 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 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= 17391 NPrTT= 86441 LenC2= 12873 LenP2D= 38682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.33D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 253 253 253 253 253 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1301.91178703490 -1301.93182155378 -0.020034518880 -1302.44105001800 -0.509228464216 -1302.46416718742 -0.023117169423 -1302.66213142087 -0.197964233449 -1302.66739138249 -0.005259961622 -1302.66988454714 -0.002493164646 -1302.67013772943 -0.000253182294 -1302.67017419934 -0.000036469904 -1302.67017655898 -0.000002359644 -1302.66994293186 0.000233627120 -1302.66994315195 -0.000000220096 -1302.66994312849 0.000000023462 -1302.66994337925 -0.000000250761 -1302.66994338612 -0.000000006871 -1302.66994338650 -0.000000000380 -1302.66994338654 -0.000000000036 -1302.66994338658 -0.000000000042 -1302.66994339 18 1.298839306297e+03 -6.702646978467e+03 2.274536494983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.60904240e-01 1.60539707e+00 5.24813616e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043415464 0.114884230 0.058676862 0.046914034 -0.137828869 0.118911729 -0.008301727 -0.036931664 -0.186493604 -0.044149435 0.014338107 0.014460755 -0.002558803 -0.002743606 -0.000001906 -0.001617554 0.003285051 0.001890782 0.003877156 -0.005874494 -0.005442051 0.001052021 -0.004852319 -0.002295151 0.041677623 0.060303959 0.011020797 -0.000287276 0.005109613 0.002140190 0.000854937 0.000087994 -0.000220373 0.014319619 -0.006451531 -0.001784052 0.004919601 0.003886531 -0.000106947 -0.006602852 0.005162054 -0.000833376 -0.004423824 -0.004918098 0.014002836 0.010839325 -0.009884835 0.000310966 0.002796677 0.005314120 -0.015907605 -0.010226785 0.012768930 -0.005254102 0.009816118 -0.011528346 0.005526546 0.012007898 -0.006656957 -0.007916919 -0.011365881 0.012055529 -0.004010272 -0.012953710 0.008457643 0.005752594 -0.000380721 0.000811227 -0.001850634 0.001070976 -0.000676038 0.001715706 0.000271454 -0.000293155 0.001665298 -0.000774213 0.000871751 -0.001200914 -0.001210775 0.001805763 0.000001478 -0.000379926 0.001272877 0.002898152 -0.000576272 0.000743666 -0.001745759 0.000649751 -0.000706872 0.001733394 -0.004899286 -0.009593962 -0.003461587 -0.005577157 -0.011022245 -0.001932001 0.000629543 -0.000747992 0.001882160 -0.000669059 0.000784349 -0.001847487 -0.000407298 -0.000766521 0.001164993 -0.001183538 0.000119894 -0.000922270 0.010878184 -0.002432423 -0.004019009 0.002146940 -0.005424556 0.003471719 0.004880267 0.004957872 0.000350476 -0.001284133 -0.001392890 -0.006535147 0.000228919 -0.002221318 0.007230452 -0.001100015 0.000393226 0.001479016 0.000762804 0.000509517 -0.003271926 -0.001456302 -0.001362978 0.005425325 0.000852143 0.001509601 -0.004709045 -0.003127793 0.001259241 0.002953841 -0.002516191 0.003618927 -0.002903929 0.186493604 0.026813795 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1302.74507123375 -1302.74509478917 -0.000023555418 -1302.74509479189 -0.000000002723 -1302.74509482843 -0.000000036545 -1302.74509485193 -0.000000023495 -1302.74509486153 -0.000000009606 -1302.74509486177 -0.000000000236 -1302.74509486180 -0.000000000033 -1302.74509486178 0.000000000028 -1302.74509486 9 1.296968262268e+03 -6.607354595920e+03 2.228383605711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.312374 -18.771787 -18.770442 -14.046614 -9.967800 -9.964084 -9.923669 -9.922478 -9.918341 -9.914959 -9.912992 -9.912448 -9.911688 -9.910317 -9.909475 -9.908495 -9.907979 -9.900493 -9.895076 -9.891656 -9.891030 -9.881807 -7.902741 -5.922422 -5.921934 -5.919213 -0.985500 -0.887512 -0.858534 -0.794897 -0.760929 -0.745211 -0.729201 -0.707597 -0.699664 -0.677716 -0.665366 -0.652112 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5.140825 7.325680 22.252141 22.463053 22.467360 22.531804 22.552427 22.565317 22.571316 22.579801 22.604849 22.633458 22.653096 22.668283 22.673748 22.679037 22.688576 22.736349 22.759086 22.785098 31.497278 41.423409 41.436955 191.556316 121.098459 29.118718 29.119050 22.045666 15.957211 15.954779 15.953997 15.957305 15.953648 15.954252 15.954269 15.958188 15.953596 15.955908 15.954478 15.954717 15.956057 15.958078 15.958136 15.958999 15.958218 15.957706 18.408177 17.471366 17.474404 17.478691 2.553613 2.845138 1.989448 1.537645 1.460394 1.580268 1.394414 1.624842 1.515589 1.743525 1.676367 1.572649 1.873735 1.692710 1.500648 1.599683 1.468195 1.428902 1.297854 1.211591 1.565339 1.669725 1.175499 0.977890 1.424047 1.992678 0.952943 1.487856 1.435001 1.303736 1.227626 1.678333 1.432277 1.152742 1.280601 1.345674 1.052488 1.145529 1.074830 1.333643 1.377987 1.068575 1.174043 1.211571 1.526911 1.076287 1.188914 1.408183 1.055410 1.188995 1.020366 1.435673 1.380790 1.972354 1.402870 2.187404 2.164785 2.258751 1.273516 1.411004 3.333577 1.403476 2.451781 2.048319 1.609492 2.457531 2.700135 1.683540 1.254319 1.001012 1.216974 1.038296 1.062806 1.224937 1.212150 1.096877 1.092272 1.206725 1.250080 1.621170 1.148758 1.190154 0.990496 1.293665 1.266497 1.137667 1.064633 1.147586 1.268106 1.243768 0.885609 1.382518 1.306256 1.199603 1.329999 1.377306 1.302792 1.202952 1.491075 1.233492 1.443277 1.301758 1.324986 1.238195 1.509678 1.410250 1.513547 1.513543 1.340690 1.424227 1.307852 1.233631 1.293029 1.562557 1.285285 1.286983 1.292358 1.477398 1.604629 1.464588 1.965590 1.629437 1.671527 1.699663 1.501113 1.686658 1.664534 1.635187 1.775912 1.744874 1.999038 1.831213 1.597374 1.514029 1.496854 1.947005 1.922771 2.177031 2.163260 1.952152 1.980444 2.137013 2.192683 2.273312 1.938550 1.893785 1.795103 2.088369 2.199917 2.397802 2.643724 2.045556 2.190537 2.002182 1.472733 1.928822 1.700722 2.208704 2.351572 2.528576 2.368494 2.227307 2.312176 2.031687 2.404239 2.912110 2.691843 2.661170 2.589634 2.491402 2.462858 2.450010 2.457826 2.511527 2.292662 2.272336 2.380167 2.465461 2.726091 2.921169 2.692785 3.014004 2.970476 2.927940 3.071743 3.075467 2.931669 2.891039 2.928318 2.909071 2.736997 2.829908 3.008952 2.946755 3.050363 3.042926 3.013867 3.009524 2.493127 3.011983 2.581721 2.858674 2.703266 2.653845 2.639805 2.653272 2.635404 2.564014 2.648081 2.622340 2.759393 2.579746 2.635674 2.756023 3.094629 2.977438 2.775973 2.727488 2.844410 3.842217 3.285857 3.728356 3.200057 3.243006 2.925777 4.333029 13.871867 13.857395 13.822128 29.712370 57.411890 57.407406 57.415376 57.414866 57.408923 57.402109 57.411474 57.401335 57.405344 57.393238 57.380188 57.377658 57.402410 57.371775 57.404079 57.399008 57.389793 57.377114 80.070899 105.855907 105.854259 495.331784 1.296968262268D+03 PT5665.100S Fri Jan 5 07:59:07 2018 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 1.215948 -0.575407 -0.550221 -0.822353 -0.367408 -0.386995 -0.353439 -0.381899 -0.656306 -0.359975 -0.359535 0.600106 -0.708550 -0.658966 0.406769 -0.408992 0.370243 -0.436908 -0.420322 -0.409481 -0.242177 -0.251480 0.200725 0.200555 0.202237 0.203190 0.238456 0.243858 0.196303 0.196289 0.284304 0.282042 0.194072 0.194056 0.197109 0.197131 0.359562 0.213914 0.219391 0.213906 0.239252 0.295553 0.240067 0.239972 0.243093 0.230401 0.231908 0.00000 -9.96408 -9.92367 -9.92248 -9.91834 -9.91496 -9.91299 -9.91245 -9.91169 -9.91032 -9.90947 -9.90850 -9.90798 -9.90049 -9.89508 -9.89166 -9.89103 -9.88181 -7.90274 -5.92242 -5.92193 -5.91921 -0.98550 -0.88751 -0.85853 -0.79490 -0.76093 -0.74521 -0.72920 -0.70760 -0.69966 -0.67772 -0.66537 -0.65211 -0.62064 -0.58647 -0.57968 -0.55641 -0.54910 -0.54396 -0.52842 -0.51603 -0.49597 -0.48621 -0.46685 -0.45773 -0.44901 -0.43740 -0.42937 -0.41312 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0.47599 0.48477 0.49142 0.50313 0.50780 0.51326 0.52437 0.53953 0.54152 0.55690 0.56171 0.56818 0.58071 0.58881 0.59561 0.62423 0.63422 0.63999 0.65614 0.66781 0.69403 0.71231 0.72392 0.73895 0.74784 0.75168 0.76523 0.77488 0.79381 0.81085 0.82144 0.84129 0.86137 0.87955 0.89512 0.90891 0.92263 0.92733 0.94855 0.95825 0.96742 0.97098 0.97151 0.97920 0.98750 0.98827 1.00323 1.00975 1.02114 1.02979 1.04890 1.06625 1.08136 1.08572 1.09485 1.11457 1.12427 1.13194 1.14332 1.15606 1.15781 1.16172 1.17338 1.18040 1.21377 1.22024 1.24697 1.27658 1.28915 1.30292 1.33613 1.36930 1.40138 1.41444 1.44854 1.47921 1.51296 1.57128 5.06395 5.11566 5.14083 7.32568 22.25214 22.46305 22.46736 22.53180 22.55243 22.56532 22.57132 22.57980 22.60485 22.63346 22.65310 22.66828 22.67375 22.67904 22.68858 22.73635 22.75909 22.78510 31.49728 41.42341 41.43695 191.55632 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 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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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74106 1.22734 0.97815 1.00518 1.14721 0.56990 1.79547 1.79770 1.79664 0.21049 0.20902 0.20784 0.66853 0.70813 0.70836 0.49840 0.42975 0.26076 1.13287 0.85889 0.97948 1.01823 1.21033 1.03538 1.01521 0.50837 0.39409 0.39728 1.13286 0.85890 0.97878 1.02128 1.21594 1.21699 0.82835 0.49405 0.49256 0.28665 1.15927 0.83102 0.80636 0.87482 0.94755 1.05536 1.05556 0.30490 0.34835 0.39078 1.17432 0.81422 0.72407 0.62768 0.86446 0.87095 0.91332 0.07673 0.12320 0.18466 1.17431 0.81422 0.72391 0.62279 0.85857 0.88707 0.90701 0.06969 0.13772 0.18754 1.17426 0.81423 0.72291 0.62811 0.83813 0.90392 0.92978 0.02430 0.13170 0.15480 1.17431 0.81422 0.72386 0.61944 0.86870 0.87710 0.90619 0.07191 0.13469 0.18048 1.17444 0.81396 0.73235 0.77114 0.84984 0.80427 0.95389 0.11651 0.15187 0.24497 1.17432 0.81424 0.72485 0.61317 0.86418 0.88138 0.90445 0.06739 0.12927 0.18114 1.17431 0.81428 0.72448 0.60742 0.86253 0.88009 0.90641 0.06344 0.14718 0.17553 1.17441 0.81408 0.76560 0.30512 0.85443 0.80592 0.90143 -0.05137 0.03074 -0.18652 1.17426 0.81436 0.72489 0.68483 0.87666 0.91550 0.90715 0.15654 0.22642 0.21440 1.17429 0.81402 0.74139 0.58568 0.87405 0.85892 0.90753 0.22419 0.23574 0.21978 1.17437 0.81384 0.75702 0.44005 0.86311 0.84872 0.89040 0.01234 0.01535 -0.22585 1.17433 0.81407 0.74703 0.55807 0.88400 0.87247 0.87537 0.23508 0.17232 0.08693 1.17434 0.81387 0.75453 0.44086 0.86600 0.85875 0.88833 0.02357 0.03290 -0.23403 1.17439 0.81398 0.75262 0.56499 0.84999 0.84728 0.91258 0.13944 0.18212 0.18796 1.17437 0.81404 0.75219 0.54581 0.85367 0.85346 0.90811 0.13878 0.17422 0.20328 1.17439 0.81403 0.75368 0.54583 0.85995 0.84186 0.90904 0.15550 0.15371 0.20077 1.17442 0.81415 0.75505 0.53046 0.86758 0.84663 0.88804 0.18614 0.13018 0.04676 1.17440 0.81417 0.75333 0.53052 0.86324 0.85816 0.88598 0.12738 0.19662 0.04335 0.51307 0.28548 0.51332 0.28308 0.51328 0.28573 0.51326 0.28530 0.51013 0.25871 0.50794 0.24979 0.51350 0.29512 0.51350 0.29474 0.50591 0.20657 0.50535 0.20886 0.51339 0.29611 0.51337 0.29633 0.51413 0.29061 0.51413 0.29063 0.48068 0.16284 0.51086 0.27858 0.51129 0.27213 0.51084 0.27861 0.51410 0.24763 0.50863 0.20895 0.51522 0.24644 0.51606 0.24745 0.51599 0.24412 0.51610 0.25628 0.51596 0.25553 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 1.040065 -0.550123 -0.526362 -0.773979 -0.373607 -0.382817 -0.322142 -0.370908 -0.613249 -0.354385 -0.355659 0.586142 -0.695018 -0.635586 0.410635 -0.419664 0.380886 -0.425342 -0.417936 -0.408758 -0.239398 -0.247151 0.201449 0.203599 0.200988 0.201444 0.231164 0.242264 0.191382 0.191757 0.287519 0.285796 0.190503 0.190300 0.195265 0.195238 0.356480 0.210562 0.216578 0.210548 0.238271 0.282418 0.238332 0.236487 0.239887 0.227619 0.228503 0.00000 5.09066028e-01 1.84538733e+00 4.87396018e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2939 4.6905 1.2388 5.0209 -126.6383 -162.7405 -136.5253 -3.2097 -4.9354 -4.1089 15.3298 -20.7725 5.4427 -3.2097 -4.9354 -4.1089 -102.0077 127.7892 -50.0800 -58.2767 44.0039 27.5727 -58.2770 30.3377 -38.3257 20.5074 -17806.6886 -3370.0629 -927.0447 -150.7112 278.5708 187.5230 391.6594 383.9089 334.6054 -3292.6176 -3039.7934 -716.0912 48.5259 146.0833 63.8755 0 -1302.7450949 7.538E-9 1.947E-5 11.3973079,-15.4438209,4.0465129,-2.3863249,-3.6693321,-3.0548902 C01 [X(C18H25N1O2S1)] 0.509066 1.8453873 0.487396 @ -0.000137294 0.000001292 0.000020602 0.000000420 0.000004602 0.000003482 0.000003646 0.000007082 0.000049480 0.000119723 -0.000066977 -0.000049038 -0.000007997 -0.000001959 0.000005031 0.000000754 0.000002679 0.000005108 0.000013544 0.000008861 -0.000000466 0.000002876 -0.000003737 -0.000002648 0.000049071 0.000034056 0.000005090 -0.000003037 -0.000001701 0.000002478 0.000001474 0.000000451 -0.000001187 -0.000038058 0.000028259 -0.000008027 0.000000776 -0.000001494 0.000000589 0.000009362 -0.000014688 -0.000002030 -0.000007440 0.000007558 0.000003929 0.000013326 -0.000004075 0.000002651 0.000005222 -0.000002452 -0.000013451 -0.000005991 0.000002537 -0.000001605 0.000007334 -0.000003781 -0.000004647 0.000004248 -0.000007820 -0.000012639 -0.000005187 0.000007188 -0.000011932 -0.000001923 -0.000000699 -0.000007970 -0.000001655 0.000000241 -0.000002045 -0.000000037 0.000006804 0.000004690 0.000002118 -0.000001214 0.000008012 0.000001143 -0.000002860 0.000001235 -0.000003442 0.000002262 0.000010022 -0.000007337 -0.000003497 0.000009702 -0.000001576 0.000000751 -0.000004121 -0.000001429 0.000002940 0.000003050 -0.000003381 0.000001118 0.000001415 -0.000001604 0.000002708 0.000004041 0.000001417 -0.000003035 0.000006224 0.000000348 -0.000005409 -0.000000587 -0.000001176 0.000001383 -0.000000311 -0.000000929 -0.000001691 -0.000005796 -0.000001725 0.000022381 0.000019150 0.000001666 -0.000006829 0.000004754 -0.000000956 -0.000000313 -0.000001865 -0.000000976 -0.000009085 -0.000005099 -0.000003737 0.000007225 0.000005829 0.000000012 -0.000004229 0.000005229 0.000001259 -0.000007449 -0.000005613 -0.000001526 0.000006138 -0.000002682 0.000001873 -0.000006679 -0.000011917 -0.000002143 0.000004531 -0.000011671 -0.000001055 -0.000001372 -0.000014448 294.26309999999984 AuxInfo=1/0/N:13,11,10,8,6,5,22,21,7,20,19,18,16,9,14,17,15,12,4,2,3,1/E:(20,21)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:47SO1O1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s1s7;s8;s10;s4;s11;s12;s14;s12;s15;s16s17;s15;s17;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;s14;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000229614 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H25NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.26309999999984 0 1 AuxInfo=1/0/N:13,11,10,8,6,5,22,21,7,20,19,18,16,9,14,17,15,12,4,2,3,1/E:(20,21)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:47SO1O1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s1s7;s8;s10;s4;s11;s12;s14;s12;s15;s16s17;s15;s17;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;s14;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13192.inp" -scrdir="/scratch/" chk=000229614-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 000229614 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000216 0.000060 0.088415 0.025087 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.739144e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1779.2575880172 278 640 278 86 86 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 0 294.26309999999984 AuxInfo=1/0/N:13,11,10,8,6,5,22,21,7,20,19,18,16,9,14,17,15,12,4,2,3,1/E:(20,21)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:47SO1O1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s1s7;s8;s10;s4;s11;s12;s14;s12;s15;s16s17;s15;s17;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;s14;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.625516 0.000000 1.626818 2.826476 0.000000 1.816866 2.684101 2.865232 0.000000 4.273163 5.018963 4.679797 5.422512 0.000000 5.428384 6.052578 5.550142 6.783260 1.546229 0.000000 2.860102 3.626347 3.230560 4.273168 1.551636 2.571872 0.000000 6.795127 7.438710 6.987360 7.988405 2.574153 1.545265 3.955363 0.000000 1.944638 2.932360 2.894872 2.914554 2.526066 3.912130 1.526127 5.100152 0.000000 8.008114 8.575814 8.031124 9.335960 3.959913 2.581310 5.153157 1.545543 6.452501 0.000000 9.353161 9.945307 9.442271 10.563763 5.154281 3.963502 6.499045 2.580153 7.680205 1.545929 0.000000 2.896564 4.058741 3.462153 1.415278 5.868162 7.258425 4.915905 8.342440 3.566294 9.724564 10.866997 0.000000 10.583267 11.121054 10.554428 11.895601 6.498477 5.157344 7.729171 3.959284 9.010946 2.576036 1.544024 12.232532 0.000000 4.156045 5.077797 4.847184 2.429602 6.939712 8.398823 6.129941 9.370288 4.691308 10.811574 11.864079 1.405680 13.282212 0.000000 5.354322 6.430089 5.807627 3.749054 7.716435 9.148525 7.062010 10.001582 5.699959 11.440061 12.401495 2.466524 13.828203 1.429893 0.000000 3.271096 4.751696 3.220906 2.488534 5.632134 6.890473 4.764148 7.943098 3.699469 9.250435 10.382109 1.439882 11.698015 2.461796 2.855050 0.000000 5.569214 6.894067 5.672391 4.278497 7.525040 8.845867 6.949232 9.653851 5.777545 11.023114 11.959640 2.863560 13.339024 2.486101 1.449554 2.468593 0.000000 4.657255 6.136291 4.498532 3.751232 6.517121 7.739599 5.866403 8.633451 4.867035 9.933224 10.949419 2.451803 12.272156 2.831772 2.475042 1.393352 1.432775 0.000000 6.638992 7.567794 7.194232 4.935184 8.937674 10.404379 8.360450 11.177523 6.950435 12.648427 13.536815 3.788771 14.995682 2.505684 1.436268 4.290990 2.482525 3.781942 0.000000 6.969513 8.322479 6.971544 5.711037 8.605870 9.871749 8.166180 10.555829 7.068423 11.894896 12.728744 4.296300 14.095187 3.790175 2.487616 3.786474 1.432962 2.510643 2.840522 0.000000 7.812769 8.851561 8.218195 6.184167 9.827302 11.250767 9.357108 11.928411 8.017933 13.377276 14.185124 4.928620 15.635461 3.777636 2.462142 5.129019 2.846214 4.278512 1.396619 2.450509 0.000000 7.960385 9.190419 8.124638 6.515972 9.680366 11.009594 9.273910 11.642635 8.073532 13.027326 13.805819 5.138196 15.210253 4.287287 2.857670 4.928730 2.460174 3.782063 2.456539 1.397013 1.432380 0.000000 4.554119 5.566038 4.861401 5.438655 1.109424 2.180304 2.189329 2.797462 2.754160 4.242256 5.263581 5.612782 6.670169 6.612835 7.208990 5.210328 6.883935 5.901599 8.410097 7.852930 9.184027 8.935309 0.000000 4.593907 5.104318 5.321437 5.588984 1.109226 2.179618 2.190689 2.805926 2.758547 4.247483 5.274463 6.119217 6.678329 7.053179 7.887630 6.108819 7.865449 7.008267 9.008099 8.964433 9.945904 9.929459 1.779284 0.000000 5.536155 5.873955 5.722964 7.035856 2.181658 1.109380 2.802416 2.181108 4.210715 2.812478 4.255431 7.699752 5.279122 8.867815 9.743728 7.464999 9.547890 8.439319 11.003313 10.654661 11.936559 11.779529 3.095802 2.529913 0.000000 5.492644 6.267575 5.284944 6.909705 2.181127 1.109459 2.791679 2.181291 4.201637 2.813241 4.253682 7.298538 5.278280 8.518225 9.201158 6.744660 8.755746 7.542945 10.518525 9.738269 11.309984 10.955501 2.537747 3.094892 1.776572 0.000000 3.050135 3.310871 3.511450 4.654587 2.185952 2.805627 1.106717 4.249332 2.171753 5.279089 6.687303 5.538278 7.817826 6.749824 7.809779 5.555092 7.816029 6.755759 9.087104 9.090245 10.163876 10.168991 3.101539 2.539807 2.579743 3.121748 0.000000 2.989251 3.987010 2.762459 4.471912 2.188212 2.808359 1.106373 4.245686 2.166734 5.276722 6.680477 4.971042 7.812543 6.286561 7.121500 4.545383 6.824464 5.595987 8.492680 7.993095 9.417324 9.197925 2.540847 3.103899 3.139785 2.571230 1.783644 0.000000 6.969209 7.813002 7.103090 7.993420 2.801705 2.180681 4.241974 1.110187 5.212353 2.179426 2.805271 8.158610 4.245334 9.125104 9.609745 7.643004 9.156777 8.172109 10.755020 9.945596 11.399028 11.025408 2.566291 3.132961 3.096448 2.535965 4.781579 4.432049 0.000000 7.003459 7.500892 7.434832 8.102413 2.801957 2.181061 4.249066 1.110191 5.219423 2.179250 2.808367 8.519027 4.246994 9.451766 10.129889 8.285284 9.916425 9.005682 11.228955 10.843926 12.020286 11.843938 3.118864 2.575887 2.536744 3.096874 4.446893 4.784524 1.776576 0.000000 2.449585 3.747326 3.140384 2.871648 2.830377 4.271348 2.212647 5.292067 1.102633 6.702568 7.830459 3.060017 9.210221 4.128941 4.938078 2.966543 4.870927 3.966735 6.206118 6.095459 7.170875 7.126648 2.602855 3.155172 4.807410 4.461123 3.117311 2.555845 5.169099 5.470378 0.000000 2.426156 2.893575 3.743859 3.071506 2.902596 4.329312 2.224728 5.377813 1.101817 6.776910 7.921813 3.874903 9.292490 4.775297 5.877967 4.340159 6.187663 5.483826 6.991688 7.491224 8.132165 8.357086 3.244704 2.691947 4.500877 4.847244 2.534598 3.117083 5.566664 5.267436 1.819772 0.000000 8.088356 8.457339 8.158584 9.527728 4.253465 2.814080 5.278157 2.181895 6.643894 1.110047 2.179914 10.064793 2.802233 11.186127 11.927524 9.692478 11.600090 10.493799 13.151457 12.558012 13.964730 13.689851 4.782315 4.441558 2.589025 3.141736 5.168745 5.466786 3.096213 2.534575 7.062216 6.893454 0.000000 8.055030 8.731372 7.853177 9.432279 4.250998 2.810402 5.268904 2.181587 6.635534 1.110114 2.179852 9.759177 2.802884 10.909554 11.487547 9.147085 10.956367 9.785932 12.748031 11.790033 13.432900 12.987481 4.440415 4.784730 3.135166 2.585792 5.455225 5.156966 2.537057 3.095903 6.829295 7.122335 1.776017 0.000000 9.502527 9.989397 9.775008 10.646718 5.268487 4.249355 6.678934 2.805873 7.756583 2.178617 1.109257 10.999208 2.181417 11.924433 12.500816 10.642103 12.168059 11.240875 13.574845 12.963963 14.257815 13.971241 5.437286 5.152647 4.446733 4.785684 6.812291 7.032301 3.125386 2.576764 7.948242 7.844110 2.533761 3.093709 0.000000 9.474059 10.222132 9.521559 10.561381 5.266440 4.246757 6.671490 2.805605 7.749363 2.178434 1.109267 10.720428 2.182139 11.665581 12.082082 10.148173 11.556489 10.583548 13.184748 12.222115 13.737819 13.284350 5.139367 5.451062 4.784914 4.440550 7.031800 6.794213 2.573102 3.130305 7.742145 8.045841 3.093603 2.533204 1.774854 0.000000 2.378548 2.606653 3.545094 1.024929 6.137740 7.493263 4.964016 8.709982 3.616866 10.054245 11.288929 2.138329 12.618382 2.692039 4.107240 3.395815 4.891500 4.569402 5.094999 6.302165 6.429819 6.951929 6.256035 6.183698 7.638843 7.689707 5.172017 5.257797 8.788033 8.743253 3.742679 3.529274 10.169862 10.205372 11.311274 11.343127 0.000000 10.684107 11.070111 10.693005 12.084802 6.718214 5.316990 7.852669 4.282213 9.186754 2.842508 2.197963 12.541504 1.106392 13.624052 14.267800 12.087288 13.852946 12.764857 15.454652 14.690523 16.171793 15.811755 7.060230 6.837521 5.204712 5.501010 7.784414 7.982864 4.810250 4.469127 9.511391 9.414024 2.615702 3.165101 2.547357 3.108320 12.748837 0.000000 11.517193 12.073325 11.533691 12.760174 7.350964 6.096627 8.658887 4.778211 9.876574 3.539386 2.204166 13.048572 1.105494 14.043294 14.536213 12.513201 14.037552 13.022735 15.656207 14.732573 16.246974 15.808359 7.444905 7.455447 6.268419 6.266816 8.787443 8.780167 4.932286 4.934770 10.023013 10.114060 3.818524 3.819315 2.528967 2.530241 13.486629 1.787023 0.000000 10.660335 11.283492 10.462076 12.010951 6.718176 5.316411 7.847930 4.283394 9.182286 2.843507 2.198438 12.297960 1.106442 13.398407 13.901831 11.653786 13.317315 12.188072 15.112735 14.037767 15.714085 15.206087 6.833610 7.067997 5.499606 5.203206 7.979958 7.774292 4.470368 4.812817 9.340468 9.585412 3.165054 2.617458 3.108141 2.548502 12.778998 1.785585 1.787116 0.000000 4.457358 5.049882 5.394091 2.655708 7.384489 8.877797 6.559311 9.850884 5.059031 11.315146 12.364000 2.173785 13.799642 1.097102 2.184306 3.459640 3.476593 3.928759 2.734032 4.668239 4.124252 4.925605 7.165086 7.357689 9.255898 9.099820 7.054063 6.851843 9.682200 9.828495 4.667767 4.919908 11.620429 11.495003 12.342216 12.224316 2.508653 14.086066 14.556413 13.983966 0.000000 2.852647 4.432690 2.375843 2.730580 5.097053 6.212739 4.119535 7.359884 3.331432 8.574330 9.782589 2.198159 11.028449 3.448142 3.948049 1.094924 3.459418 2.164567 5.383732 4.672045 6.196441 5.902030 4.753469 5.725313 6.757169 5.949394 4.894902 3.707952 7.119033 7.806518 2.734096 4.181819 8.983304 8.389842 10.119011 9.596309 3.700110 11.387286 11.891053 10.924253 4.358723 0.000000 5.261598 6.820507 4.819315 4.639189 6.684546 7.758891 6.127636 8.594919 5.356452 9.802705 10.786284 3.445387 12.047896 3.928262 3.467560 2.154762 2.184732 1.096604 4.662488 2.740679 4.920105 4.131026 5.983970 7.301219 8.529718 7.431324 7.072179 5.698332 8.055199 9.078083 4.426144 6.103940 10.429517 9.550667 11.170690 10.355491 5.516554 12.597278 12.785755 11.877502 5.025298 2.486221 0.000000 6.833024 7.549594 7.571388 5.050650 9.299972 10.806812 8.688815 11.598333 7.212653 13.095693 13.993397 4.136020 15.471465 2.736121 2.189571 4.931748 3.474726 4.660685 1.096713 3.937233 2.167321 3.452985 8.864750 9.263333 11.329570 11.004895 9.322907 8.925456 11.247348 11.564548 6.587054 7.102339 13.536246 13.265064 13.961067 13.698583 4.998899 15.878475 16.134933 15.648468 2.505450 6.007356 5.618022 0.000000 7.387394 8.840110 7.186083 6.330927 8.722934 9.876740 8.349453 10.511259 7.407822 11.773621 12.574016 4.932379 13.886396 4.667358 3.476808 4.129126 2.184928 2.740602 3.937243 1.096730 3.449482 2.168821 7.902847 9.183602 10.717545 9.643401 9.322672 8.060507 9.835257 10.889984 6.396279 7.949190 12.492965 11.584225 12.887557 12.009399 7.021575 14.532070 14.508298 13.756009 5.622903 4.831347 2.512801 5.033955 0.000000 8.776541 9.730909 9.249524 7.095235 10.786939 12.230461 10.348203 12.867470 8.977956 14.333441 15.099246 5.905438 16.566496 4.666154 3.455559 6.200138 3.941891 5.374247 2.163786 3.436708 1.095741 2.190045 10.146428 10.844814 12.909814 12.329823 11.135387 10.454268 12.330505 12.909744 8.153239 9.016262 14.922966 14.424186 15.130611 14.639392 7.245250 17.109125 17.148767 16.675259 4.828979 7.274861 5.998566 2.497398 4.347439 0.000000 9.004695 10.265692 9.101743 7.596951 10.549865 11.837716 10.214446 12.398444 9.063486 13.754974 14.468065 6.209572 15.855544 5.382570 3.952895 5.906854 3.455118 4.674429 3.441644 2.167490 2.191559 1.095318 9.747712 10.816999 12.652739 11.753424 11.142014 10.104206 11.718097 12.619278 8.083523 9.368751 14.467814 13.688444 14.652907 13.884598 8.045436 16.506841 16.412631 15.826136 6.002504 6.830390 4.841605 4.348765 2.505079 2.512903 0.000000 C18H25NO2S 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 0 294.26309999999984 AuxInfo=1/0/N:13,11,10,8,6,5,22,21,7,20,19,18,16,9,14,17,15,12,4,2,3,1/E:(20,21)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:47SO1O1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s1s7;s8;s10;s4;s11;s12;s14;s12;s15;s16s17;s15;s17;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;s14;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3612797 0.0760745 0.0662123 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= 17391 NPrTT= 86441 LenC2= 12873 LenP2D= 38682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.33D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 253 253 253 253 253 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1301.94482826387 -1301.60685528919 0.337972974683 -1302.13430215716 -0.527446867971 -1301.10581835410 1.028483803058 -1302.61255027852 -1.506731924425 -1302.49276316106 0.119787117461 -1302.63418420276 -0.141421041702 -1302.74220311485 -0.108018912091 -1302.74377411527 -0.001571000420 -1302.74476251687 -0.000988401593 -1302.74481591979 -0.000053402921 -1302.74482358102 -0.000007661233 -1302.74511511892 -0.000291537895 -1302.74511352946 0.000001589457 -1302.74511557967 -0.000002050210 -1302.74511544855 0.000000131124 -1302.74511566321 -0.000000214660 -1302.74511567189 -0.000000008683 -1302.74511567316 -0.000000001268 -1302.74511567323 -0.000000000070 -1302.74511567328 -0.000000000055 -1302.74511567 21 1.296968032836e+03 -6.607354357886e+03 2.228383621360e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115347. IVT= 254296 IEndB= 254296 NGot= 939524096 MDV= 187267430 LenX= 187267430 LenY= 187189705 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= 38781 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= 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762874978. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 5.60D+02 9.56D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.43D+02 2.64D+00. 141 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 5.76D-01 8.62D-02. 141 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 2.02D-04 1.30D-03. 80 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 4.22D-08 2.76D-05. 8 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 4.41D-12 1.92D-07. 2 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 1.49D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 654 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.712 60.260 247.876 28.540 -17.434 184.820 491.991 138.519 492.686 84.362 -68.365 415.830 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4001.900S Fri Jan 5 08:16:04 2018 -88.31237 -18.77178 -18.77045 -14.04662 -9.96780 -9.96408 -9.92367 -9.92248 -9.91835 -9.91496 -9.91300 -9.91244 -9.91169 -9.91032 -9.90948 -9.90850 -9.90799 -9.90049 -9.89507 -9.89165 -9.89102 -9.88180 -7.90274 -5.92242 -5.92193 -5.91921 -0.98550 -0.88751 -0.85854 -0.79492 -0.76092 -0.74523 -0.72920 -0.70759 -0.69966 -0.67771 -0.66536 -0.65211 -0.62064 -0.58648 -0.57968 -0.55641 -0.54910 -0.54396 -0.52842 -0.51602 -0.49597 -0.48621 -0.46687 -0.45773 -0.44902 -0.43740 -0.42936 -0.41312 -0.40754 -0.40273 -0.39739 -0.39168 -0.38697 -0.38359 -0.37625 -0.37147 -0.36572 -0.36132 -0.35925 -0.34062 -0.33737 -0.33145 -0.32901 -0.32171 -0.31209 -0.30645 -0.30385 -0.29719 -0.28901 -0.28618 -0.27817 -0.27601 -0.27237 -0.26366 -0.25412 -0.24780 -0.24581 -0.24220 -0.21359 -0.18744 -0.09195 -0.07448 -0.04861 -0.04226 -0.01588 -0.01412 0.01019 0.04715 0.06381 0.07016 0.07927 0.08345 0.08950 0.10255 0.10529 0.10777 0.11176 0.11531 0.12087 0.12723 0.12974 0.13546 0.13915 0.14245 0.14492 0.14725 0.15028 0.15682 0.16383 0.16682 0.17695 0.17846 0.18510 0.18705 0.18756 0.18994 0.19700 0.20205 0.20905 0.21301 0.21642 0.22493 0.22969 0.23283 0.23455 0.23940 0.25193 0.25527 0.25949 0.26568 0.27103 0.27619 0.28212 0.28641 0.29241 0.29276 0.30095 0.30327 0.30559 0.31076 0.32800 0.33020 0.33553 0.34284 0.34943 0.35426 0.35468 0.36029 0.36445 0.36965 0.37094 0.37296 0.38464 0.38877 0.39708 0.39952 0.40462 0.40654 0.41342 0.41430 0.41578 0.42679 0.43591 0.43891 0.44935 0.45272 0.45981 0.46842 0.47599 0.48476 0.49142 0.50312 0.50779 0.51327 0.52438 0.53953 0.54152 0.55689 0.56171 0.56816 0.58069 0.58877 0.59559 0.62423 0.63423 0.63999 0.65613 0.66780 0.69402 0.71231 0.72392 0.73897 0.74784 0.75168 0.76521 0.77488 0.79379 0.81084 0.82144 0.84129 0.86135 0.87955 0.89513 0.90891 0.92262 0.92734 0.94858 0.95826 0.96745 0.97098 0.97156 0.97921 0.98750 0.98827 1.00324 1.00975 1.02113 1.02978 1.04890 1.06628 1.08136 1.08573 1.09486 1.11458 1.12428 1.13194 1.14333 1.15605 1.15784 1.16172 1.17345 1.18040 1.21376 1.22028 1.24699 1.27659 1.28918 1.30292 1.33616 1.36932 1.40137 1.41445 1.44854 1.47921 1.51296 1.57127 5.06396 5.11566 5.14083 7.32569 22.25214 22.46305 22.46736 22.53181 22.55242 22.56531 22.57132 22.57980 22.60485 22.63346 22.65310 22.66828 22.67374 22.67904 22.68858 22.73635 22.75908 22.78510 31.49727 41.42341 41.43695 191.55632 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 1.040010 -0.550085 -0.526349 -0.773947 -0.373616 -0.382792 -0.322100 -0.370909 -0.613293 -0.354369 -0.355673 0.586273 -0.695005 -0.635713 0.410804 -0.419813 0.380914 -0.425398 -0.417971 -0.408852 -0.239431 -0.247138 0.201452 0.203594 0.200983 0.201437 0.231160 0.242258 0.191381 0.191754 0.287519 0.285798 0.190501 0.190293 0.195267 0.195240 0.356477 0.210561 0.216575 0.210540 0.238297 0.282449 0.238354 0.236514 0.239916 0.227629 0.228506 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 S O O N C C C C C C C C C C C C C C C C C C 1.040010 -0.550085 -0.526349 -0.417470 0.031430 0.019627 0.151318 0.012227 -0.039976 0.026425 0.034834 0.586273 -0.057329 -0.397416 0.410804 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