Gaussian 09 GINC-KIMIK2019 CBGUSER 000281449 EM64L-G09RevD.01 23-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 436.3128999999997 0 1 AuxInfo=1/0/N:24,29,26,27,21,22,19,20,32,16,17,28,30,12,18,15,31,13,23,14,25,9,8,11,10,6,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(10,11)(26,27)(28,29)(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1,27.1,28.1,29.1,30.1,31.1/rA:50SO1O1O1O1O1O1N2NNNCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s8;s4s5;s6s7;s1;s1;s8s12;s14;s13;s13;;s16s18;s17s18;s15;s15;s9;s18;s10s23;s21;s22;s23;s26s27;s25;s11s30;s28s31;s12;s12;s16;s17;s19;s20;s21;s22;s9;s24;s24;s24;s26;s27;s28;s29;s30;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2733.inp" -scrdir="/scratch/" chk=000281449.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 000281449 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 32 16 16 16 16 16 16 14 14 14 14 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 2 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R49 R50 R51 R52 1 1 1 1 4 5 6 7 8 8 9 9 10 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 23 24 24 24 25 26 26 27 27 28 28 29 30 30 31 32 2 3 12 13 10 10 11 11 9 14 23 41 25 31 14 33 34 16 17 15 21 22 19 35 20 36 19 20 24 37 38 26 39 27 40 25 28 42 43 44 30 29 45 29 46 32 47 48 31 49 32 50 1.4612 1.4499 1.7861 1.7118 1.2178 1.2344 1.221 1.2208 1.3855 1.3067 1.3783 1.0684 1.4526 1.4663 1.4986 1.1121 1.1139 1.4028 1.401 1.4898 1.4029 1.4038 1.393 1.1017 1.3929 1.0962 1.4066 1.4076 1.4901 1.0903 1.0888 1.3978 1.0897 1.3964 1.098 1.438 1.4366 1.102 1.1005 1.0992 1.4125 1.3983 1.0891 1.3994 1.0899 1.3678 1.0964 1.0894 1.3868 1.1056 1.4279 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 12 9 8 8 23 4 4 5 6 6 7 1 1 1 14 14 33 1 1 16 8 8 12 14 14 21 13 13 19 13 13 20 19 19 20 16 16 18 17 17 18 15 15 26 15 15 27 9 9 25 18 18 18 42 42 43 10 10 23 21 21 29 22 22 29 23 23 32 26 26 27 25 25 31 11 11 30 28 28 31 1 1 1 1 1 1 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 3 12 13 12 13 13 14 23 41 41 5 25 25 7 31 31 14 33 34 33 34 34 16 17 17 12 15 15 21 22 22 19 35 35 20 36 36 20 24 24 18 37 37 18 38 38 26 39 39 27 40 40 25 28 28 42 43 44 43 44 44 23 30 30 29 45 45 29 46 46 32 47 47 27 48 48 31 49 49 30 32 32 31 50 50 119.8616 104.6398 109.3171 107.0183 110.7369 103.8729 120.3767 118.3684 119.6318 119.0018 123.1077 118.6815 118.1957 124.7848 117.5774 117.6376 111.9344 111.6803 110.5576 109.7818 109.6452 102.8659 119.7739 120.5037 119.6851 127.6434 115.8552 116.4896 120.0272 119.649 120.3238 120.1966 120.3982 119.4029 120.354 119.9869 119.6562 119.461 120.1311 120.4062 120.2068 119.6758 120.1148 120.0777 119.9277 119.9914 119.677 120.114 120.2073 119.5418 120.6103 119.8463 119.4932 122.3029 118.1543 110.8146 112.3274 112.9057 106.7328 106.9338 106.7577 123.2949 116.9982 119.6859 120.1301 119.8192 120.0498 120.2804 119.6586 120.0605 121.2311 118.1282 120.6239 120.0446 120.0032 119.9517 120.3322 119.2982 120.3677 120.2725 119.1553 120.5721 119.9643 121.5637 118.4713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 13 13 13 2 2 3 3 12 12 14 14 9 9 8 8 41 41 4 4 5 5 6 6 7 7 1 1 33 33 34 34 1 1 17 17 1 1 16 16 8 8 12 12 14 14 22 22 14 14 21 21 13 13 35 35 13 13 36 36 20 20 24 24 19 19 24 24 19 19 19 20 20 20 15 15 39 39 15 15 40 40 9 9 28 28 9 9 25 25 10 10 23 23 21 21 45 45 22 22 46 46 23 23 47 47 25 25 49 49 11 11 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 14 14 23 23 23 23 25 25 25 25 31 31 31 31 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 24 24 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 28 28 28 28 30 30 30 30 29 29 29 29 29 29 29 29 32 32 32 32 31 31 31 31 32 32 32 32 14 33 34 14 33 34 14 33 34 16 17 16 17 16 17 23 41 12 15 25 28 25 28 23 30 23 30 30 32 30 32 8 15 8 15 8 15 19 35 19 35 20 36 20 36 21 22 21 22 26 39 26 39 27 40 27 40 18 37 18 37 18 38 18 38 16 37 16 37 17 38 17 38 42 43 44 42 43 44 29 45 29 45 29 46 29 46 10 30 10 30 32 47 32 47 31 49 31 49 27 48 27 48 26 48 26 48 31 50 31 50 11 32 11 32 28 50 28 50 48.6331 -74.9204 171.1877 -79.547 156.8994 43.0075 163.2585 39.705 -74.1869 24.6735 -153.0997 158.85 -18.9232 -86.5765 95.6503 -167.0645 32.705 1.6266 -179.6763 178.6112 1.2212 -21.0317 161.5783 175.5548 -6.1215 -5.8153 172.5085 -179.4616 0.4066 0.373 -179.7588 -76.3005 105.0095 48.315 -130.375 160.627 -18.063 -179.3573 0.0877 -1.5658 177.8793 179.3476 -0.0343 1.5725 -177.8094 -55.5004 124.4466 123.3469 -56.706 -179.48 0.9921 0.5733 -178.9546 179.727 -0.7255 -0.3261 179.2213 0.821 -179.7612 -178.6296 0.7883 -0.8316 179.8152 178.5524 -0.8008 -0.0734 -179.4887 -179.5985 0.9862 0.0775 179.4303 179.6013 -1.0459 83.0947 -36.1868 -156.9776 -96.4259 144.2926 23.5018 -0.3989 179.9451 179.1285 -0.5274 -0.096 179.6453 -179.6469 0.0944 -2.2026 179.5166 175.2953 -2.9854 179.7092 -1.7743 2.2858 -179.1977 -176.3941 3.1135 1.9932 -178.4992 -0.0199 -179.7684 179.6352 -0.1133 0.2694 -179.982 -179.4709 0.2777 -0.5408 179.1599 -179.0205 0.6803 179.6631 -0.2032 0.1608 -179.7055 179.5902 -0.1197 -0.542 179.7481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 300 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 50 50 50 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= 27028 NPrTT= 139326 LenC2= 20731 LenP2D= 61608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 3.25D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00433 0.00804 0.00808 0.00818 0.00934 0.01163 0.01401 0.01535 0.01552 0.01561 0.01631 0.01724 0.01762 0.01788 0.01883 0.01902 0.01971 0.02016 0.02026 0.02044 0.02068 0.02074 0.02082 0.02087 0.02097 0.02101 0.02104 0.02110 0.02114 0.02118 0.02122 0.02126 0.02133 0.02139 0.02185 0.02214 0.02259 0.03098 0.05365 0.05885 0.07168 0.07182 0.07329 0.08034 0.08152 0.09164 0.09717 0.10052 0.12397 0.13203 0.14359 0.15617 0.15954 0.15977 0.15991 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16015 0.16031 0.16214 0.16637 0.17785 0.21938 0.22004 0.22025 0.22274 0.22537 0.22833 0.23163 0.23424 0.23782 0.24161 0.24276 0.24682 0.24940 0.24983 0.24996 0.25000 0.25011 0.25052 0.25376 0.25671 0.25846 0.27881 0.29037 0.31981 0.32346 0.32408 0.33085 0.33264 0.33445 0.33468 0.33621 0.33677 0.33777 0.33844 0.33911 0.34101 0.34147 0.34765 0.34811 0.34863 0.34890 0.34905 0.34941 0.35977 0.36186 0.36852 0.38126 0.38589 0.39105 0.40545 0.41128 0.41661 0.41852 0.42010 0.42575 0.44632 0.44861 0.45194 0.45515 0.45730 0.45857 0.46120 0.46702 0.46966 0.48880 0.50068 0.51700 0.57137 0.62432 0.76282 0.87680 0.92010 0.93526 0.94986 0.97215 1.62001 RFO step: Lambda=-3.89659076D-07. 1 2 3 0.00159909 0.00000196 0.00000000 0.00000046 0.00000025 0.00000025 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 R49 R50 R51 R52 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 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 3.09555 3.09341 3.80933 3.57468 2.43200 2.48675 2.44576 2.44214 2.60261 2.52322 2.60949 1.96541 2.76006 2.78649 2.82504 2.08407 2.07437 2.65548 2.65328 2.80749 2.69050 2.68901 2.66925 2.06934 2.66922 2.06919 2.68569 2.68469 2.86699 2.07092 2.07087 2.66009 2.06742 2.66684 2.07362 2.73143 2.70838 2.09225 2.08607 2.08484 2.66953 2.67735 2.07011 2.67096 2.06963 2.62997 2.06206 2.07027 2.64270 2.06528 2.69053 2.06547 2.13402 1.81301 1.90739 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0.00020 0.00008 0.00017 0.00032 0.00041 -0.00016 -0.00018 -0.00001 -0.00003 0.00019 0.00020 0.00004 0.00005 -0.00001 -0.00006 0.00001 -0.00004 -0.00014 -0.00001 -0.00026 -0.00014 0.00011 -0.00002 0.00002 -0.00011 -0.00003 -0.00001 -0.00004 -0.00002 0.00003 0.00000 0.00009 0.00005 -0.00003 -0.00004 0.00001 0.00000 3.09556 3.09355 3.80872 3.57507 2.43192 2.48628 2.44564 2.44201 2.60248 2.52321 2.60952 1.96539 2.76021 2.78646 2.82519 2.08409 2.07438 2.65549 2.65324 2.80748 2.69053 2.68906 2.66922 2.06932 2.66926 2.06920 2.68573 2.68465 2.86699 2.07091 2.07087 2.66007 2.06742 2.66683 2.07358 2.73149 2.70836 2.09225 2.08609 2.08485 2.66942 2.67734 2.07011 2.67097 2.06963 2.62994 2.06206 2.07027 2.64271 2.06531 2.69057 2.06548 2.13416 1.81372 1.90762 1.87682 1.87718 1.83167 2.06842 2.09033 2.15867 2.01790 2.13053 2.08865 2.06396 2.16795 2.05185 2.06338 1.96563 1.77082 1.79121 1.98888 1.98208 1.94435 2.07136 2.04794 2.16295 2.16562 2.03709 2.07903 2.10076 2.10334 2.07903 2.04526 2.12552 2.11216 2.05089 2.10328 2.12848 2.07294 2.10311 2.10713 2.11959 2.07584 2.08775 2.11455 2.08184 2.08676 2.10191 2.07552 2.10572 2.09695 2.10225 2.08213 2.12671 2.10397 2.05251 1.93310 1.94588 1.94900 1.86991 1.87455 1.88798 2.13840 2.03258 2.11198 2.09797 2.09085 2.09435 2.10174 2.08581 2.09557 2.11815 2.04703 2.11786 2.08866 2.09693 2.09759 2.07916 2.09395 2.11007 2.07921 2.08450 2.11947 2.08505 2.12076 2.07737 0.87253 -1.26074 3.01046 -1.41284 2.73707 0.72509 2.87520 0.74193 -1.27005 0.47257 -2.62428 2.82471 -0.27213 -1.46357 1.72277 -3.01375 0.32942 0.11529 -3.08450 3.13758 -0.00252 -0.18984 2.95325 -3.09369 0.02583 0.03777 -3.12590 -3.13093 0.00874 0.00940 -3.13412 -1.51039 1.69072 0.49460 -2.58748 2.74622 -0.33586 -3.11110 0.00698 -0.01741 3.10066 3.11087 0.00390 0.01659 -3.09038 -0.42520 2.70500 2.66121 -0.49177 -3.13998 -0.00644 0.01284 -3.13680 -3.13588 -0.06029 -0.00554 3.07005 0.00237 3.13751 -3.11590 0.01924 -0.00064 -3.13305 3.10580 -0.02661 0.01230 -3.12280 -3.12391 0.02418 -0.01318 3.11920 3.12301 -0.02779 1.44344 -0.63706 -2.75135 -1.69266 2.51003 0.39574 -0.00776 3.12975 -3.14116 -0.00365 -0.00687 3.12258 -3.08322 0.04623 -0.02934 3.13531 3.11080 -0.00773 -3.13264 -0.00890 0.01039 3.13413 -3.11777 0.01962 0.00210 3.13949 -0.00472 3.14079 3.14096 0.00329 0.01205 -3.13347 -3.11734 0.02033 -0.00733 3.12901 -3.13034 0.00600 3.14089 0.00126 0.00354 -3.13609 -3.13831 0.00840 0.00131 -3.13516 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000031 0.007340 0.001598 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.460035e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 4 5 6 7 8 8 9 9 10 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 23 24 24 24 25 26 26 27 27 28 28 29 30 30 31 32 2 3 12 13 10 10 11 11 9 14 23 41 25 31 14 33 34 16 17 15 21 22 19 35 20 36 19 20 24 37 38 26 39 27 40 25 28 42 43 44 30 29 45 29 46 32 47 48 31 49 32 50 1.6381 1.637 2.0158 1.8916 1.287 1.3159 1.2942 1.2923 1.3772 1.3352 1.3809 1.0401 1.4606 1.4745 1.4949 1.1028 1.0977 1.4052 1.4041 1.4857 1.4238 1.423 1.4125 1.095 1.4125 1.095 1.4212 1.4207 1.5171 1.0959 1.0959 1.4077 1.094 1.4112 1.0973 1.4454 1.4332 1.1072 1.1039 1.1033 1.4127 1.4168 1.0955 1.4134 1.0952 1.3917 1.0912 1.0955 1.3985 1.0929 1.4238 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 2 2 3 3 12 9 8 8 23 4 4 5 6 6 7 1 1 1 14 14 33 1 1 16 8 8 12 14 14 21 13 13 19 13 13 20 19 19 20 16 16 18 17 17 18 15 15 26 15 15 27 9 9 25 18 18 18 42 42 43 10 10 23 21 21 29 22 22 29 23 23 32 26 26 27 25 25 31 11 11 30 28 28 31 1 1 1 1 1 1 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 3 12 13 12 13 13 14 23 41 41 5 25 25 7 31 31 14 33 34 33 34 34 16 17 17 12 15 15 21 22 22 19 35 35 20 36 36 20 24 24 18 37 37 18 38 38 26 39 39 27 40 40 25 28 28 42 43 44 43 44 44 23 30 30 29 45 45 29 46 46 32 47 47 27 48 48 31 49 49 30 32 32 31 50 50 122.2704 103.8781 109.2854 107.5481 107.5626 104.9963 118.5137 119.7714 123.6575 115.6352 122.0647 119.6761 118.2565 124.2123 117.5628 118.2249 112.605 101.4463 102.6371 113.9447 113.5729 111.4272 118.6754 117.3423 123.9282 124.0839 116.7257 119.1076 120.3684 120.5033 119.1252 117.1835 121.7824 121.0202 117.5078 120.5089 121.9521 118.7705 120.5007 120.7281 121.4444 118.9347 119.6199 121.1546 119.2802 119.5631 120.4268 118.9207 120.6508 120.1441 120.4432 119.3067 121.8529 120.5433 117.6038 110.7574 111.4915 111.6691 107.1389 107.4031 108.1743 122.5274 116.4557 121.0045 120.2051 119.7979 119.9966 120.4197 119.5052 120.0714 121.3616 117.2881 121.3421 119.6733 120.1414 120.1849 119.1252 119.9769 120.8975 119.1267 119.4305 121.4427 119.4598 121.5103 119.0292 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 3 13 13 13 2 2 3 3 12 12 14 14 9 9 8 8 41 41 4 4 5 5 6 6 7 7 1 1 33 33 34 34 1 1 17 17 1 1 16 16 8 8 12 12 14 14 22 22 14 14 21 21 13 13 35 35 13 13 36 36 20 20 24 24 19 19 24 24 19 19 19 20 20 20 15 15 39 39 15 15 40 40 9 9 28 28 9 9 25 25 10 10 23 23 21 21 45 45 22 22 46 46 23 23 47 47 25 25 49 49 11 11 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 14 14 23 23 23 23 25 25 25 25 31 31 31 31 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 24 24 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 28 28 28 28 30 30 30 30 29 29 29 29 29 29 29 29 32 32 32 32 31 31 31 31 32 32 32 14 33 34 14 33 34 14 33 34 16 17 16 17 16 17 23 41 12 15 25 28 25 28 23 30 23 30 30 32 30 32 8 15 8 15 8 15 19 35 19 35 20 36 20 36 21 22 21 22 26 39 26 39 27 40 27 40 18 37 18 37 18 38 18 38 16 37 16 37 17 38 17 38 42 43 44 42 43 44 29 45 29 45 29 46 29 46 10 30 10 30 32 47 32 47 31 49 31 49 27 48 27 48 26 48 26 48 31 50 31 50 11 32 11 32 28 50 28 49.9697 -72.2287 172.4698 -80.9455 156.8561 41.5545 164.7024 42.504 -72.7976 27.0576 -150.3743 161.8112 -15.6206 -83.8468 98.7213 -172.564 19.0006 6.6427 -176.7029 179.7366 -0.1687 -10.9295 169.1652 -177.234 1.4999 2.1687 -179.0974 -179.3772 0.5108 0.5403 -179.5717 -86.5289 96.8913 28.312 -148.2677 157.3527 -19.227 -178.244 0.4097 -0.9934 177.6603 178.2289 0.2186 0.9445 -177.0658 -24.393 154.9637 152.4358 -28.2075 -179.91 -0.3659 0.7245 -179.7315 -179.6688 -3.4357 -0.3042 175.9289 0.1344 179.7664 -178.5302 1.1017 -0.0317 -179.5076 177.948 -1.5279 0.705 -178.9245 -178.984 1.3865 -0.7574 178.717 178.9308 -1.5948 82.7621 -36.4422 -157.5834 -96.9207 143.8749 22.7337 -0.4436 179.3152 -179.9797 -0.2209 -0.3981 178.9012 -176.6739 2.6254 -1.672 179.6505 178.236 -0.4415 -179.4974 -0.5212 0.5933 179.5696 -178.635 1.1276 0.1196 179.8822 -0.2629 179.9548 179.9788 0.1966 0.6841 -179.5337 -178.6112 1.171 -0.4184 179.2797 -179.3531 0.345 179.958 0.0723 0.1976 -179.688 -179.8106 0.4837 0.0747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 436.3128999999997 AuxInfo=1/0/N:24,29,26,27,21,22,19,20,32,16,17,28,30,12,18,15,31,13,23,14,25,9,8,11,10,6,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(10,11)(26,27)(28,29)(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1,27.1,28.1,29.1,30.1,31.1/rA:50SO1O1O1O1O1O1N2NNNCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s8;s4s5;s6s7;s1;s1;s8s12;s14;s13;s13;;s16s18;s17s18;s15;s15;s9;s18;s10s23;s21;s22;s23;s26s27;s25;s11s30;s28s31;s12;s12;s16;s17;s19;s20;s21;s22;s9;s24;s24;s24;s26;s27;s28;s29;s30;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.461211 0.000000 1.449865 2.519312 0.000000 6.099308 5.026503 7.461125 0.000000 4.041999 3.174933 5.452380 2.156187 0.000000 9.739240 8.648241 10.736672 6.160728 7.021460 0.000000 9.558631 8.374104 10.717726 4.777029 6.199843 2.163780 0.000000 3.433424 3.069736 4.191040 5.510760 3.882437 6.901463 7.286075 0.000000 3.489578 2.733076 4.591654 4.126095 2.579574 6.321382 6.336637 1.385515 0.000000 5.098722 4.052131 6.456420 1.217795 1.234449 5.985638 5.005574 4.299138 2.914382 0.000000 9.027195 7.892103 10.113182 4.987285 6.016529 1.221014 1.220784 6.457690 5.670097 4.914959 0.000000 1.786126 2.577722 2.609256 6.208683 4.094155 9.156080 9.199678 2.519012 2.922829 5.077268 8.549483 0.000000 1.711838 2.592373 2.605780 6.140052 4.133948 10.665879 10.198208 4.776257 4.524323 5.339955 9.826980 2.754423 0.000000 2.726900 2.950616 3.290855 6.299556 4.392175 8.186310 8.527521 1.306697 2.336265 5.090453 7.730527 1.498648 4.088632 0.000000 3.698375 4.146107 3.714479 7.741399 5.877316 8.936885 9.562676 2.371652 3.672967 6.526244 8.652050 2.541062 5.119571 1.489763 0.000000 2.698762 2.948765 3.864961 5.131785 3.315920 10.231277 9.509549 5.126999 4.498933 4.517601 9.286541 3.504892 1.402832 4.732430 5.984788 0.000000 2.706993 3.843705 2.970037 7.463882 5.488172 12.032272 11.586791 5.905561 5.824743 6.706998 11.209000 3.606317 1.400980 5.017966 5.786320 2.424312 0.000000 4.518031 5.178706 5.211025 7.142218 5.561004 12.544319 11.714040 7.325421 6.838713 6.723451 11.569561 5.255780 2.806350 6.690476 7.723984 2.427072 2.426213 0.000000 3.994813 4.321528 5.005614 5.737277 4.223305 11.236233 10.337451 6.446762 5.767117 5.353842 10.231717 4.711386 2.423683 6.023292 7.237441 1.393026 2.797519 1.406593 0.000000 4.001072 4.977485 4.350759 7.897547 6.084024 12.901754 12.280111 7.083539 6.854668 7.301150 12.008095 4.788031 2.423849 6.251057 7.074072 2.799830 1.392865 1.407576 2.430497 0.000000 5.021293 5.384424 5.107019 8.364103 6.647891 8.731524 9.606826 2.977676 4.305221 7.153028 8.605642 3.639535 6.349173 2.505798 1.402852 7.114118 7.007869 8.835655 8.324108 8.233475 0.000000 3.740167 4.397390 3.206216 8.654682 6.723674 10.080016 10.686832 3.475423 4.690407 7.461790 9.791162 3.102967 5.196144 2.501787 1.403751 6.293187 5.623241 7.823390 7.520584 6.968474 2.434545 0.000000 4.809475 3.860315 5.907149 3.624295 2.829906 4.965724 4.987624 2.373631 1.378316 2.543851 4.291925 4.280214 5.755700 3.564139 4.733636 5.521001 7.098552 7.885914 6.698151 8.051615 5.099417 5.825713 0.000000 6.008117 6.626163 6.663081 8.026724 6.679856 13.666357 12.694063 8.738845 8.189276 7.772337 12.646322 6.678346 4.296393 8.122970 9.151059 3.790369 3.792236 1.490119 2.510628 2.514932 10.217326 9.258795 9.161687 0.000000 5.457369 4.371157 6.698397 2.300208 2.308307 4.729765 4.145868 3.692797 2.432950 1.452573 3.773509 5.168545 6.080784 4.759457 6.051589 5.518382 7.466451 7.833670 6.520860 8.239317 6.479645 7.098221 1.438018 8.980080 0.000000 6.082372 6.550542 5.897194 9.745681 8.030701 9.720004 10.771112 4.307205 5.664304 8.534310 9.714718 4.810128 7.423561 3.786666 2.421440 8.312803 7.921628 9.893413 9.500938 9.159932 1.397753 2.803655 6.415328 11.263189 7.819425 0.000000 5.080203 5.768065 4.363011 9.992721 8.091353 10.938471 11.736908 4.660646 5.958290 8.791191 10.770833 4.419269 6.469520 3.781895 2.419424 7.624923 6.734333 9.005911 8.808833 8.048509 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3.072613 4.191999 2.342224 8.654954 6.441470 10.919971 11.286028 4.005647 4.933876 7.442371 10.450035 2.701887 4.486259 2.754185 2.193451 5.676786 4.691926 7.005998 6.828638 6.048123 3.453734 1.097311 6.246080 8.443589 7.365129 3.925428 2.170636 6.768093 3.438996 8.673188 9.002182 8.151583 3.787134 2.292915 5.903557 4.088267 7.776114 6.528235 4.353591 0.000000 3.038239 2.365618 4.529512 3.810566 1.816827 7.054058 6.774474 2.136882 1.040053 2.556149 6.220706 2.577923 3.892526 2.630380 4.090974 3.724050 5.216964 6.114693 5.005904 6.184354 4.899315 5.017567 2.057002 7.477706 2.617811 6.277674 6.371352 3.350509 6.913680 4.019954 4.766260 4.513019 2.150423 3.654981 2.970974 5.670504 5.342516 7.210903 4.662951 4.903426 0.000000 6.674023 7.452828 7.403131 8.133438 6.932232 13.960549 12.838016 9.260595 8.636510 8.000862 12.845920 7.202914 4.808096 8.662531 9.692811 4.313489 4.385759 2.172141 3.028762 3.132657 10.977259 9.595072 9.507789 1.107170 9.255203 12.021900 10.783337 10.885431 11.938277 10.401407 11.629201 11.860276 6.622002 7.081503 5.139184 5.260161 3.103115 3.281727 11.232380 8.750687 7.703510 0.000000 6.691568 7.174282 7.460026 7.767169 6.768509 13.829231 12.558177 9.487564 8.735303 7.772139 12.661345 7.620777 4.832330 9.012120 10.129536 4.125538 4.596303 2.178874 2.741501 3.403236 11.447190 10.060089 9.515960 1.103902 9.118959 12.546660 11.302990 10.937885 12.486188 10.202821 11.497187 11.842112 7.070926 7.691493 4.841588 5.548071 2.561426 3.712157 11.675287 9.170003 7.725358 1.778979 0.000000 6.690714 7.522560 7.107848 9.033329 7.683952 14.847688 13.775458 9.788306 9.263436 8.830861 13.744831 7.623890 4.835955 9.085151 10.001994 4.632340 4.094248 2.180591 3.445650 2.694018 11.370539 9.698647 10.232560 1.103250 10.065680 12.328251 10.814273 11.609784 12.079654 11.268979 12.484360 12.650959 7.258729 7.454276 5.590507 4.808784 3.780943 2.466762 11.751137 8.735079 8.294914 1.781477 1.787596 0.000000 7.241994 7.529881 7.094649 10.431794 8.788653 9.640313 10.962954 4.907474 6.254410 9.171240 9.774756 5.945421 8.873365 4.693956 3.448203 9.675161 9.437015 11.456032 10.951808 10.746200 2.171201 3.924868 6.853952 12.887647 8.295510 1.095454 3.440383 6.304547 2.181556 9.092170 8.650067 7.306161 6.690027 5.943399 9.465219 9.015722 11.672390 11.329302 2.509798 5.020828 7.015544 13.003712 13.544645 13.367234 0.000000 5.522074 6.511280 4.487404 10.966451 8.812482 12.369768 13.086586 5.786124 6.972982 9.714981 12.110495 5.037130 6.893249 4.694460 3.445489 8.138464 6.871451 9.262599 9.234635 8.157424 3.919782 2.171048 8.157236 10.632716 9.431096 3.441091 1.095202 8.344997 2.179109 10.637370 10.729849 9.667664 6.098102 4.498864 8.391264 6.061050 10.213793 8.428516 5.013722 2.488126 7.160039 10.908864 11.435682 10.792564 4.347828 0.000000 5.945625 5.224526 6.900514 5.804309 4.946082 4.841766 5.785639 2.412526 2.644384 4.702653 4.669396 4.883721 7.325034 3.677346 4.257188 7.372043 8.518013 9.719404 8.657499 9.640417 3.886717 5.634915 2.163055 11.090584 3.441235 5.056007 6.492361 1.091194 6.258103 3.928677 3.433506 2.169658 4.907851 5.744516 6.623211 8.696633 8.956045 10.592809 2.979265 6.200891 3.663553 11.233493 11.371992 11.892556 5.241351 7.541100 0.000000 7.221407 7.883579 6.530803 11.730691 9.789644 11.842309 12.965651 6.138330 7.499393 10.444261 11.841953 6.288975 8.775377 5.422695 3.937036 9.857321 8.993913 11.274141 11.054326 10.303902 3.440755 3.443624 8.413895 12.677189 9.826282 2.183183 2.180606 8.177447 1.095540 10.827795 10.600742 9.339767 7.251814 5.949597 9.901908 8.314448 11.938041 10.679839 4.350357 4.341101 8.005828 12.866025 13.444425 12.957644 2.514574 2.513100 7.183284 0.000000 7.592954 6.411713 9.110374 2.372246 3.945150 3.983574 2.447562 5.848208 4.641723 2.634342 2.700210 7.233048 8.001758 6.967995 8.248615 7.159144 9.383168 9.342989 7.946118 9.972477 8.477141 9.448219 3.476269 10.311520 2.175506 9.819553 10.667711 3.930681 10.841839 1.092898 2.172502 3.454859 6.562534 8.261014 6.088893 10.080164 7.604378 11.062739 7.729916 9.533736 4.730691 10.419311 10.122758 11.329177 10.173259 11.586682 5.021565 11.872607 0.000000 8.150715 7.158677 9.236673 6.073160 6.159866 2.427989 3.982132 4.846502 4.613744 5.379510 2.698788 7.232286 9.357623 6.157032 6.781298 9.128281 10.651458 11.521775 10.306867 11.660747 6.276467 8.156878 3.461886 12.791787 3.921286 7.289771 8.954750 2.172921 8.581423 3.437916 2.175325 1.092997 7.053217 8.146917 8.212677 10.960723 10.381215 12.675423 5.276132 8.717755 5.482188 12.903370 12.914349 13.688153 7.229391 10.010318 2.530564 9.414506 4.339894 0.000000 0.1373347 0.0809973 0.0527533 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= 336 336 336 336 336 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 27028 NPrTT= 139326 LenC2= 20455 LenP2D= 60488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 3.32D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 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= 331 332 332 332 334 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1876.12619341892 -1875.62524328328 0.500950135634 -1870.50276732478 5.122475958505 -1876.75223980614 -6.249472481364 -1877.02441157918 -0.272171773042 -1877.03710601359 -0.012694434407 -1877.07400975886 -0.036903745271 -1877.08391186234 -0.009902103480 -1877.08545936210 -0.001547499754 -1877.08557748865 -0.000118126556 -1877.08561382603 -0.000036337377 -1877.08563914601 -0.000025319981 -1877.08564221014 -0.000003064128 -1877.08557249244 0.000069717702 -1877.08558855165 -0.000016059210 -1877.08557905250 0.000009499146 -1877.08559047299 -0.000011420494 -1877.08559103376 -0.000000560767 -1877.08559112427 -0.000000090513 -1877.08559112616 -0.000000001888 -1877.08559112631 -0.000000000146 -1877.08559112639 -0.000000000085 -1877.08559112636 0.000000000036 -1877.08559113 23 1.872273136663e+03 -1.102557814178e+04 3.962442535589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 420506 IEndB= 420506 NGot= 939524096 MDV= 939253091 LenX= 939253091 LenY= 939120154 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. 3.67050755e+00 -4.95203169e-01 1.55292409e+00 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 16 8 8 8 8 8 8 7 7 7 7 6 6 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 0.027012845 0.036128477 0.102127691 -0.150457743 0.059147046 -0.068273474 0.104504158 -0.121378335 -0.097391196 -0.039941477 0.089377110 -0.006217532 0.091143565 -0.016398720 0.001156559 -0.059423687 -0.077232115 0.011958910 -0.025680595 0.094418951 -0.004675311 -0.017570588 -0.000424812 0.006436687 0.014118836 0.003398534 -0.010215388 -0.040916475 -0.053387436 0.002533508 0.068099312 -0.011183827 -0.005796513 -0.005550991 -0.021019404 0.064289972 0.040755742 0.056885411 0.015839681 0.003775075 -0.013824528 -0.004283853 -0.004433927 0.011583286 -0.000136935 -0.023339567 -0.001820685 -0.000118456 0.005438652 -0.019896673 -0.003446344 0.004079799 0.003525958 0.000842397 0.000162824 0.002213158 -0.000081341 0.001291247 0.002913257 0.000052037 -0.007168842 0.000414063 0.004329718 0.009767467 0.006228755 -0.007383783 0.005605528 0.005808512 0.003752887 0.008050267 0.012389983 0.003172902 -0.019373050 -0.016494225 -0.000096895 -0.005585562 -0.005416579 0.007202672 0.006481918 -0.004447209 -0.006731670 0.023552818 -0.008520462 -0.003149668 0.003128133 -0.011274273 -0.000416331 0.000690179 0.018903127 -0.001508490 0.013397396 -0.015232609 -0.000723780 -0.025114500 0.005030601 0.002243539 -0.003202928 0.005761838 -0.010421283 -0.002715231 0.002685142 -0.011338266 0.003557689 -0.000629890 -0.000249265 -0.001129766 -0.000796446 -0.000784862 -0.001336343 0.002832830 0.000376536 0.004100401 -0.000079343 -0.000169938 -0.002123668 0.002520420 0.001961167 -0.000660796 0.000118623 0.001652136 -0.011238692 -0.013407327 0.010519425 0.000288565 0.000593688 0.003760916 -0.002486363 0.001765492 -0.000446510 0.002775551 -0.002066474 -0.000854602 -0.001715396 -0.002677534 0.003077751 0.002283443 -0.001535648 -0.002599466 0.001415955 0.003918205 -0.000273055 0.001058151 -0.004272895 0.000286452 0.002275894 -0.007299135 0.000719837 0.002354778 0.002154119 -0.000509171 0.150457743 0.030722465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1877.19838004848 -1877.19841893077 -0.000038882295 -1877.19840033673 0.000018594041 -1877.19841887027 -0.000018533536 -1877.19841997122 -0.000001100949 -1877.19842004906 -0.000000077847 -1877.19842008713 -0.000000038071 -1877.19842009014 -0.000000003010 -1877.19842009057 -0.000000000422 -1877.19842009057 -0.000000000007 -1877.19842009068 -0.000000000103 -1877.19842009 11 1.869368744304e+03 -1.085762078780e+04 3.880688950435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 420506 IEndB= 420506 NGot= 939524096 MDV= 939253091 LenX= 939253091 LenY= 939120154 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. (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 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5PZ 6PX 6PY 6PZ 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 48 H 1S 2S 49 H 1S 2S 50 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74105 1.22734 0.97820 1.00503 1.13414 0.62667 1.79643 1.79728 1.79719 0.20845 0.20909 0.20989 0.70069 0.70390 0.69327 0.33208 0.45475 0.48816 1.13286 0.85891 0.97778 1.01909 0.91423 1.19569 1.15087 0.33951 0.48583 0.46475 1.13286 0.85891 0.97854 1.01608 1.04480 1.06171 1.15487 0.41040 0.40962 0.46797 1.13276 0.85880 0.99257 0.93310 1.30781 0.92661 1.05113 0.40807 0.21085 0.36646 1.13269 0.85891 0.97708 0.95485 0.89009 1.32893 1.08622 0.19266 0.44830 0.41055 1.13276 0.85882 0.99153 0.92922 1.15888 1.08388 1.04187 0.33899 0.29981 0.37306 1.13277 0.85882 0.99185 0.92982 1.34332 0.89537 1.04595 0.43781 0.19679 0.37195 1.15986 0.83009 0.89632 0.79762 1.07701 0.91995 0.87697 0.14226 0.05791 0.27048 1.15917 0.83096 0.83242 0.76960 1.01018 0.94930 1.13021 0.17241 0.13343 0.41757 1.15964 0.83049 0.89003 0.65350 0.95840 0.97622 0.97761 0.11524 0.09946 0.31072 1.15965 0.83048 0.89334 0.64554 0.99828 0.94659 0.96730 0.17081 0.05889 0.31298 1.17437 0.81394 0.72059 0.82312 0.92589 0.91665 0.79012 0.26521 0.24401 0.16729 1.17445 0.81389 0.74749 0.58485 0.89776 0.82415 0.84886 -0.05300 -0.03509 0.23823 1.17438 0.81396 0.76609 0.36454 0.85078 0.92356 0.79026 0.01608 -0.10207 0.21726 1.17436 0.81387 0.75404 0.46584 0.91375 0.88557 0.80438 -0.18603 -0.10677 0.15502 1.17439 0.81397 0.75650 0.55902 0.97912 0.88437 0.74967 0.20686 -0.05234 0.19501 1.17439 0.81404 0.75554 0.54216 0.90412 0.94755 0.76106 -0.01463 0.17083 0.20831 1.17447 0.81404 0.76350 0.39021 0.91450 0.90100 0.74129 -0.20148 -0.13519 0.18681 1.17440 0.81404 0.75381 0.56067 0.91385 0.92510 0.76876 0.02769 0.19360 0.23234 1.17440 0.81405 0.75374 0.55386 0.93995 0.89553 0.77215 0.20808 0.03492 0.22874 1.17439 0.81400 0.75444 0.55317 0.91782 0.91791 0.77196 0.18810 0.05004 0.22090 1.17438 0.81397 0.75308 0.58696 0.90153 0.93965 0.77038 0.12911 0.08678 0.21261 1.17438 0.81398 0.77143 0.31494 0.86105 0.92867 0.78619 -0.04112 -0.08827 0.17311 1.17418 0.81433 0.72353 0.73390 0.91825 0.89145 0.92634 0.21797 0.17331 0.22299 1.17428 0.81397 0.75576 0.37356 0.87709 0.83242 0.89100 -0.09348 -0.12270 0.23612 1.17441 0.81413 0.75521 0.52833 0.90525 0.92671 0.77345 0.06919 0.05879 0.22213 1.17441 0.81411 0.75570 0.52918 0.91679 0.91451 0.77423 0.14860 -0.00728 0.22512 1.17432 0.81408 0.75193 0.55470 0.90607 0.95064 0.77695 -0.01699 0.13418 0.23271 1.17444 0.81415 0.75841 0.53204 0.89248 0.94161 0.76088 0.01163 0.14020 0.20129 1.17436 0.81397 0.75594 0.61296 0.90654 0.98913 0.72610 0.17621 0.15597 0.18611 1.17434 0.81400 0.76439 0.36323 0.78982 0.94086 0.86003 -0.08877 -0.29300 0.22641 1.17441 0.81400 0.75798 0.57780 0.95531 0.92759 0.72322 0.13431 0.09842 0.20686 0.50411 0.19180 0.50430 0.18032 0.50308 0.17292 0.50648 0.20316 0.51317 0.23412 0.51411 0.23912 0.51390 0.23425 0.50917 0.20728 0.46134 0.14764 0.50529 0.25137 0.50823 0.25550 0.50968 0.25957 0.51539 0.25215 0.51511 0.24991 0.50706 0.19839 0.51513 0.25001 0.49612 0.16808 0.50483 0.20111 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 48 49 50 S O O O O O O N N N N C C 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 0.896392 -0.539511 -0.535763 -0.188158 -0.280270 -0.208826 -0.204447 -0.028452 -0.405245 0.028679 0.016152 -0.841198 -0.041577 0.185173 0.325976 -0.266576 -0.263355 0.450851 -0.364266 -0.375415 -0.362717 -0.368446 0.305643 -0.796261 0.261974 -0.227594 -0.245384 -0.278601 -0.227108 -0.497285 0.448685 -0.369895 0.304096 0.315380 0.324002 0.290359 0.252710 0.246770 0.251849 0.283554 0.391029 0.243339 0.236272 0.230754 0.232464 0.234983 0.294550 0.234859 0.335794 0.294064 0.00000 3.31224584e+00 -7.50753549e-01 1.71127059e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.4189 -1.9082 4.3496 9.6663 -209.8313 -173.7909 -205.7593 30.6518 11.6663 -3.9699 -13.3708 22.6696 -9.2988 30.6518 11.6663 -3.9699 467.0209 -110.8656 31.5720 93.3289 -6.2337 -8.9307 -80.0502 17.4215 17.3848 16.5302 -17430.7127 -8167.1172 -820.4044 1114.5717 1109.2357 292.8699 38.5745 801.4170 109.6418 -3744.2486 -2758.4806 -1794.4545 4.8720 252.4898 -7.2445 0 -1877.1984201 5.768E-9 5.059E-5 -9.9408817,16.8542808,-6.9133992,22.7888941,8.6735937,-2.9515281 C01 [X(C21H18N4O6S1)] 3.3122458 -0.7507535 1.7112706 @ -0.000182597 -0.000107664 0.000061014 0.000053076 -0.000013193 -0.000002718 0.000033728 -0.000022120 -0.000002714 -0.000003799 -0.000029537 -0.000017529 -0.000229725 0.000006121 0.000011473 0.000050619 0.000044528 -0.000015432 0.000024363 -0.000069181 -0.000007699 -0.000080297 0.000121951 0.000007033 0.000078860 -0.000122200 0.000000680 0.000254937 0.000036837 0.000036145 -0.000107262 0.000029335 0.000031454 -0.000000343 0.000125756 -0.000220598 0.000042440 0.000054334 0.000047679 0.000084330 -0.000115292 0.000010424 -0.000030029 0.000110338 0.000006974 0.000030425 0.000007447 0.000008941 -0.000014878 0.000013218 -0.000001699 0.000019740 -0.000003251 0.000001856 -0.000013276 -0.000018142 0.000004909 -0.000012002 0.000009067 -0.000004739 0.000021200 -0.000075891 -0.000022121 -0.000018218 -0.000019438 0.000016634 -0.000031525 0.000006809 -0.000001072 -0.000001566 -0.000003175 0.000003948 -0.000092749 -0.000034826 -0.000018778 -0.000006769 0.000046408 0.000013547 -0.000000420 0.000006234 -0.000011468 -0.000013017 0.000024176 0.000009611 0.000018057 -0.000011585 -0.000006241 0.000027997 -0.000019873 -0.000008152 0.000037517 -0.000021791 -0.000003999 0.000011282 0.000006483 -0.000006457 0.000043071 0.000002935 0.000043863 0.000018249 0.000020833 0.000038853 0.000004937 0.000009995 0.000001106 0.000000772 -0.000000587 -0.000000643 -0.000000405 0.000000134 -0.000000220 -0.000001494 0.000000470 0.000000455 -0.000001903 0.000003982 -0.000001925 0.000004482 -0.000032804 -0.000017138 -0.000004494 0.000022299 0.000009015 -0.000007020 0.000004349 -0.000003914 0.000000246 -0.000001527 -0.000004588 -0.000002851 -0.000004067 0.000004779 -0.000000983 0.000002781 -0.000010629 -0.000001158 0.000001309 0.000003832 0.000003441 -0.000006469 0.000004820 0.000001094 0.000005665 0.000000911 -0.000000901 0.000011559 0.000005597 -0.000005179 -0.000002738 0.000004921 436.3128999999997 AuxInfo=1/0/N:24,29,26,27,21,22,19,20,32,16,17,28,30,12,18,15,31,13,23,14,25,9,8,11,10,6,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(10,11)(26,27)(28,29)(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1,27.1,28.1,29.1,30.1,31.1/rA:50SO1O1O1O1O1O1N2NNNCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s8;s4s5;s6s7;s1;s1;s8s12;s14;s13;s13;;s16s18;s17s18;s15;s15;s9;s18;s10s23;s21;s22;s23;s26s27;s25;s11s30;s28s31;s12;s12;s16;s17;s19;s20;s21;s22;s9;s24;s24;s24;s26;s27;s28;s29;s30;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000281449 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H18N4O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 436.3128999999997 0 1 AuxInfo=1/0/N:24,29,26,27,21,22,19,20,32,16,17,28,30,12,18,15,31,13,23,14,25,9,8,11,10,6,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(10,11)(26,27)(28,29)(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1,27.1,28.1,29.1,30.1,31.1/rA:50SO1O1O1O1O1O1N2NNNCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s8;s4s5;s6s7;s1;s1;s8s12;s14;s13;s13;;s16s18;s17s18;s15;s15;s9;s18;s10s23;s21;s22;s23;s26s27;s25;s11s30;s28s31;s12;s12;s16;s17;s19;s20;s21;s22;s9;s24;s24;s24;s26;s27;s28;s29;s30;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3993.inp" -scrdir="/scratch/" chk=000281449-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 000281449 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 32 16 16 16 16 16 16 14 14 14 14 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 2 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000232 0.000059 0.088198 0.019449 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.381063e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3230.3646221300 364 852 364 118 118 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 50 50 50 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 0 0 0 436.3128999999997 AuxInfo=1/0/N:24,29,26,27,21,22,19,20,32,16,17,28,30,12,18,15,31,13,23,14,25,9,8,11,10,6,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(10,11)(26,27)(28,29)(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1,27.1,28.1,29.1,30.1,31.1/rA:50SO1O1O1O1O1O1N2NNNCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s8;s4s5;s6s7;s1;s1;s8s12;s14;s13;s13;;s16s18;s17s18;s15;s15;s9;s18;s10s23;s21;s22;s23;s26s27;s25;s11s30;s28s31;s12;s12;s16;s17;s19;s20;s21;s22;s9;s24;s24;s24;s26;s27;s28;s29;s30;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638097 0.000000 1.636964 2.868172 0.000000 6.228777 5.221717 7.837874 0.000000 4.010247 3.238505 5.637752 2.277295 0.000000 9.924292 8.763664 11.165879 6.270693 7.171604 0.000000 9.699378 8.460812 11.120913 4.792226 6.309644 2.286047 0.000000 3.680416 3.385935 4.623617 5.620869 3.902227 6.958747 7.366112 0.000000 3.681915 3.034339 4.992258 4.244693 2.613388 6.389087 6.413127 1.377243 0.000000 5.183789 4.196727 6.780177 1.286961 1.315931 6.059871 5.026055 4.337280 2.960292 0.000000 9.148579 7.956576 10.488622 5.020222 6.101702 1.294240 1.292325 6.479591 5.693247 4.918583 0.000000 2.015811 2.886332 2.955161 6.169059 3.951077 9.170303 9.186120 2.500990 2.834149 4.989060 8.502558 0.000000 1.891641 2.882446 2.850738 6.173007 4.085348 10.889607 10.317403 5.119271 4.782609 5.391749 9.961836 3.100834 0.000000 2.935132 3.242019 3.629561 6.393876 4.376401 8.286837 8.632539 1.335231 2.331381 5.120967 7.786756 1.494945 4.426509 0.000000 3.831790 4.336534 3.922576 7.844786 5.857815 9.081129 9.713050 2.402968 3.675823 6.563752 8.753481 2.569602 5.427479 1.485662 0.000000 2.846750 3.188822 4.120004 5.115279 3.280370 10.393851 9.559483 5.422499 4.732986 4.544747 9.359496 3.785453 1.405221 5.029390 6.254721 0.000000 2.826568 4.095126 3.070157 7.500874 5.449125 12.251907 11.706384 6.209922 6.046127 6.761579 11.341249 3.928812 1.404058 5.314322 6.065761 2.479619 0.000000 4.687235 5.450645 5.394459 7.123886 5.577676 12.742982 11.780252 7.646885 7.086480 6.778705 11.671908 5.589378 2.796127 7.020824 8.045793 2.471736 2.467749 0.000000 4.153657 4.570680 5.231828 5.713122 4.248089 11.416206 10.388213 6.754694 6.014651 5.406384 10.317644 5.011521 2.404866 6.338092 7.534929 1.412508 2.835748 1.421207 0.000000 4.142273 5.236344 4.465875 7.895942 6.061378 13.109415 12.368097 7.394849 7.082352 7.346542 12.121913 5.121434 2.408006 6.565199 7.382620 2.842171 1.412493 1.420677 2.445757 0.000000 5.186681 5.468488 5.296218 8.450755 6.681663 8.672277 9.621008 2.852381 4.221975 7.172396 8.542310 3.828870 6.794930 2.524478 1.423752 7.528374 7.475877 9.392735 8.818267 8.775582 0.000000 3.812952 4.680555 3.324478 8.825284 6.699497 10.450473 11.021340 3.669081 4.817756 7.566708 10.094788 3.000323 5.341643 2.525499 1.422964 6.418882 5.677503 7.905265 7.625022 7.022723 2.454391 0.000000 4.959904 4.045390 6.294042 3.704437 2.861723 5.039598 5.057469 2.385852 1.380884 2.548087 4.312435 4.202198 5.948368 3.590806 4.787474 5.672606 7.271021 8.062483 6.866765 8.220824 5.032474 6.033523 0.000000 6.204365 6.920292 6.860163 8.003719 6.737886 13.874282 12.754971 9.078081 8.455218 7.845836 12.754410 7.030120 4.313138 8.476032 9.503101 3.858086 3.857384 1.517147 2.551528 2.553957 10.836818 9.348053 9.353851 0.000000 5.582967 4.521455 7.069656 2.377132 2.384268 4.793074 4.179914 3.723826 2.470370 1.460562 3.771221 5.095159 6.210810 4.798989 6.110467 5.610647 7.588518 7.951653 6.632302 8.352186 6.454543 7.284012 1.445410 9.112158 0.000000 6.226045 6.624079 6.021922 9.853501 8.069311 9.714472 10.836957 4.244932 5.619534 8.574307 9.706446 4.990260 7.850440 3.816682 2.457344 8.711396 8.372897 10.438781 9.980232 9.691630 1.407659 2.829423 6.397283 11.876256 7.830544 0.000000 5.142100 5.991146 4.393791 10.177422 8.085991 11.325423 12.094164 4.830349 6.079449 8.907438 11.093422 4.391471 6.638745 3.818336 2.456273 7.778128 6.823238 9.131233 8.949855 8.146875 2.824726 1.411232 7.209618 10.543681 8.526221 2.446987 0.000000 6.014937 5.122814 7.164501 4.838090 4.289422 4.165780 4.807211 2.793357 2.443862 3.825737 3.775553 5.094344 7.207100 4.122848 4.983053 7.049047 8.485790 9.434840 8.272787 9.511973 4.821024 6.337677 1.433214 10.748355 2.462328 6.063124 7.323446 0.000000 6.213336 6.853051 5.651974 10.645377 8.694944 11.001629 12.018940 5.068033 6.421385 9.359466 10.927275 5.222435 7.788700 4.327160 2.841502 8.826275 8.093899 10.326980 10.044183 9.417464 2.448574 2.451371 7.372451 11.748241 8.772565 1.416792 1.413414 7.214671 0.000000 6.967346 5.816912 8.428896 2.731188 3.637916 3.632761 2.767686 4.873288 3.755371 2.442791 2.477377 6.470405 7.584732 6.054958 7.273833 6.905246 8.968884 9.199402 7.840705 9.685549 7.431995 8.514141 2.487641 10.283106 1.412654 8.759319 9.692528 2.837797 9.809056 0.000000 7.700250 6.561921 9.041778 4.129164 4.804735 2.369701 2.376308 5.040387 4.218744 3.731717 1.474549 7.030455 8.554982 6.335595 7.355681 8.026305 9.924793 10.374536 9.051705 10.750401 7.248396 8.680694 2.837904 11.519777 2.423704 8.477501 9.727242 2.431674 9.645588 1.398459 0.000000 7.298083 6.276783 8.488036 5.015902 5.080178 2.774583 3.662808 4.185059 3.718684 4.287757 2.502913 6.449768 8.401346 5.514093 6.336350 8.100580 9.720751 10.491344 9.254046 10.683668 6.049501 7.699872 2.463158 11.741874 2.828794 7.205867 8.633884 1.391720 8.426542 2.461723 1.423767 0.000000 2.482362 3.090666 3.761679 5.348084 3.171754 8.803871 8.618960 2.741664 2.589348 4.234800 8.038252 1.102844 3.002650 2.188466 3.468406 3.296658 3.984357 5.173227 4.441028 4.968410 4.562862 4.061515 3.842863 6.543305 4.509500 5.812167 5.432222 4.910745 6.180336 5.889165 6.586002 6.182987 0.000000 2.497331 3.751021 2.939579 7.130975 4.906948 10.142257 10.207438 3.388667 3.883369 5.989917 9.508413 1.097708 3.296329 2.179989 2.699748 4.204385 3.737332 5.579133 5.266387 4.909196 3.990455 2.711796 5.233697 6.968097 6.138019 4.942645 3.989635 6.049687 4.946850 7.505038 8.042358 7.413042 1.818169 0.000000 2.980173 2.783458 4.477723 4.074692 2.261082 9.373455 8.489154 4.902217 4.009322 3.491450 8.315515 3.757715 2.189682 4.775086 6.128453 1.095046 3.469816 3.466202 2.188268 3.936902 7.296063 6.511849 4.787166 4.738800 4.594630 8.562969 7.909574 6.193815 8.837477 5.856654 7.008155 7.164100 3.155234 4.427134 0.000000 2.923202 4.379702 2.572169 8.332955 6.189379 12.710827 12.334079 6.319763 6.386917 7.493405 11.876061 3.993075 2.175161 5.273240 5.766665 3.460844 1.094968 3.469175 3.929907 2.197973 7.183444 5.140840 7.688227 4.750123 8.176508 7.929613 6.148675 8.796353 7.485840 9.577270 10.431502 10.091750 4.321248 3.602399 4.359394 0.000000 5.012917 5.172869 6.212419 5.274288 4.225968 11.269773 10.048417 7.258562 6.352502 5.212353 10.109562 5.761537 3.400091 7.008434 8.296918 2.166555 3.931583 2.181818 1.095881 3.440240 9.516715 8.513973 7.019039 2.755898 6.561167 10.740729 9.869272 8.449102 10.904474 7.646075 8.935869 9.302736 5.055462 6.116165 2.507180 5.025566 0.000000 4.996547 6.193762 5.039008 8.979519 7.148331 14.172258 13.456567 8.295131 8.076468 8.435749 13.198306 5.932382 3.404293 7.372123 8.051350 3.937947 2.170282 2.180705 3.439893 1.095857 9.447938 7.538313 9.252088 2.759147 9.427397 10.261822 8.545360 10.516021 9.861884 10.768216 11.818009 11.714657 5.865001 5.564835 5.032553 2.528191 4.347584 0.000000 5.588997 5.633121 5.967332 7.940712 6.382465 7.673049 8.713303 2.543863 3.821508 6.690440 7.599811 4.130588 7.148512 2.723292 2.174973 7.699963 7.975991 9.703513 8.995572 9.231192 1.094030 3.441069 4.380863 11.130629 5.813619 2.179134 3.918699 3.961287 3.444208 6.663224 6.358394 5.110649 4.650875 4.486378 7.329173 7.815191 9.589870 9.981622 0.000000 3.072613 4.191999 2.342224 8.654955 6.441469 10.919971 11.286028 4.005647 4.933876 7.442371 10.450035 2.701887 4.486260 2.754185 2.193451 5.676786 4.691926 7.005998 6.828638 6.048123 3.453733 1.097311 6.246080 8.443589 7.365129 3.925428 2.170636 6.768093 3.438997 8.673189 9.002182 8.151583 3.787133 2.292915 5.903558 4.088266 7.776114 6.528235 4.353591 0.000000 3.038239 2.365618 4.529512 3.810567 1.816827 7.054057 6.774474 2.136881 1.040052 2.556149 6.220706 2.577923 3.892527 2.630380 4.090975 3.724050 5.216964 6.114694 5.005905 6.184355 4.899315 5.017567 2.057002 7.477706 2.617811 6.277674 6.371352 3.350509 6.913680 4.019954 4.766259 4.513018 2.150423 3.654981 2.970975 5.670504 5.342517 7.210904 4.662951 4.903426 0.000000 6.674024 7.452828 7.403131 8.133438 6.932232 13.960549 12.838017 9.260595 8.636510 8.000862 12.845921 7.202915 4.808096 8.662531 9.692812 4.313489 4.385759 2.172141 3.028762 3.132657 10.977259 9.595073 9.507789 1.107169 9.255204 12.021901 10.783337 10.885431 11.938277 10.401407 11.629201 11.860276 6.622002 7.081503 5.139184 5.260161 3.103115 3.281726 11.232380 8.750686 7.703510 0.000000 6.691568 7.174282 7.460026 7.767170 6.768509 13.829231 12.558177 9.487564 8.735303 7.772139 12.661345 7.620777 4.832329 9.012120 10.129536 4.125538 4.596303 2.178874 2.741501 3.403236 11.447190 10.060089 9.515960 1.103903 9.118960 12.546660 11.302990 10.937885 12.486188 10.202821 11.497187 11.842112 7.070926 7.691493 4.841588 5.548071 2.561426 3.712156 11.675287 9.170003 7.725359 1.778979 0.000000 6.690714 7.522560 7.107848 9.033329 7.683952 14.847688 13.775458 9.788306 9.263435 8.830861 13.744831 7.623890 4.835955 9.085150 10.001994 4.632340 4.094248 2.180591 3.445651 2.694017 11.370539 9.698647 10.232560 1.103250 10.065680 12.328251 10.814273 11.609785 12.079654 11.268979 12.484360 12.650959 7.258729 7.454275 5.590507 4.808783 3.780943 2.466761 11.751137 8.735078 8.294914 1.781476 1.787596 0.000000 7.241993 7.529881 7.094649 10.431794 8.788653 9.640313 10.962954 4.907475 6.254409 9.171240 9.774756 5.945420 8.873366 4.693956 3.448203 9.675161 9.437015 11.456031 10.951808 10.746200 2.171201 3.924867 6.853951 12.887647 8.295509 1.095453 3.440383 6.304546 2.181556 9.092170 8.650067 7.306162 6.690026 5.943399 9.465219 9.015722 11.672390 11.329302 2.509797 5.020827 7.015544 13.003712 13.544645 13.367234 0.000000 5.522074 6.511280 4.487403 10.966452 8.812482 12.369768 13.086586 5.786125 6.972982 9.714981 12.110495 5.037130 6.893249 4.694460 3.445489 8.138464 6.871450 9.262599 9.234635 8.157424 3.919782 2.171049 8.157236 10.632716 9.431096 3.441092 1.095202 8.344997 2.179110 10.637370 10.729849 9.667664 6.098102 4.498865 8.391265 6.061050 10.213793 8.428516 5.013722 2.488126 7.160039 10.908864 11.435682 10.792564 4.347828 0.000000 5.945625 5.224526 6.900514 5.804309 4.946082 4.841766 5.785639 2.412525 2.644385 4.702654 4.669396 4.883721 7.325035 3.677346 4.257188 7.372043 8.518013 9.719404 8.657499 9.640417 3.886716 5.634915 2.163055 11.090584 3.441234 5.056007 6.492361 1.091194 6.258103 3.928677 3.433506 2.169658 4.907851 5.744516 6.623211 8.696633 8.956045 10.592809 2.979265 6.200891 3.663553 11.233494 11.371992 11.892556 5.241351 7.541100 0.000000 7.221407 7.883580 6.530803 11.730692 9.789644 11.842308 12.965651 6.138330 7.499392 10.444260 11.841952 6.288976 8.775378 5.422695 3.937036 9.857321 8.993913 11.274142 11.054327 10.303903 3.440755 3.443624 8.413895 12.677189 9.826282 2.183183 2.180607 8.177447 1.095540 10.827795 10.600742 9.339768 7.251814 5.949598 9.901909 8.314449 11.938042 10.679840 4.350357 4.341102 8.005827 12.866026 13.444426 12.957644 2.514573 2.513101 7.183283 0.000000 7.592955 6.411713 9.110374 2.372247 3.945150 3.983573 2.447562 5.848207 4.641723 2.634343 2.700210 7.233048 8.001758 6.967995 8.248615 7.159144 9.383169 9.342990 7.946118 9.972478 8.477141 9.448219 3.476269 10.311520 2.175506 9.819553 10.667711 3.930681 10.841839 1.092898 2.172502 3.454858 6.562534 8.261014 6.088893 10.080164 7.604378 11.062739 7.729916 9.533736 4.730691 10.419311 10.122758 11.329177 10.173258 11.586682 5.021564 11.872607 0.000000 8.150715 7.158676 9.236673 6.073159 6.159866 2.427989 3.982132 4.846502 4.613744 5.379510 2.698788 7.232286 9.357622 6.157032 6.781298 9.128281 10.651457 11.521774 10.306866 11.660747 6.276466 8.156878 3.461885 12.791786 3.921285 7.289771 8.954750 2.172920 8.581424 3.437916 2.175325 1.092997 7.053217 8.146917 8.212676 10.960723 10.381215 12.675423 5.276132 8.717755 5.482187 12.903370 12.914348 13.688153 7.229391 10.010318 2.530564 9.414506 4.339893 0.000000 C21H18N4O6S 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 0 0 0 436.3128999999997 AuxInfo=1/0/N:24,29,26,27,21,22,19,20,32,16,17,28,30,12,18,15,31,13,23,14,25,9,8,11,10,6,7,4,5,2,3,1/E:(3,4)(5,6)(7,8)(10,11)(26,27)(28,29)(30,31)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1,27.1,28.1,29.1,30.1,31.1/rA:50SO1O1O1O1O1O1N2NNNCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s8;s4s5;s6s7;s1;s1;s8s12;s14;s13;s13;;s16s18;s17s18;s15;s15;s9;s18;s10s23;s21;s22;s23;s26s27;s25;s11s30;s28s31;s12;s12;s16;s17;s19;s20;s21;s22;s9;s24;s24;s24;s26;s27;s28;s29;s30;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1373347 0.0809973 0.0527533 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= 27028 NPrTT= 139326 LenC2= 20455 LenP2D= 60488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 3.32D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 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= 331 332 332 333 334 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1876.13637263486 -1876.30182425444 -0.165451619583 -1872.79114796806 3.510676286382 -1876.03618503878 -3.245037070726 -1874.20047103085 1.835714007928 -1876.92158183255 -2.721110801696 -1876.26699635806 0.654585474495 -1876.82509214726 -0.558095789203 -1877.10135609878 -0.276263951519 -1877.17948751268 -0.078131413906 -1877.19417402264 -0.014686509960 -1877.19638957180 -0.002215549155 -1877.19782272102 -0.001433149218 -1877.19828861149 -0.000465890479 -1877.19839902980 -0.000110418308 -1877.19840398086 -0.000004951056 -1877.19833929242 0.000064688436 -1877.19834086179 -0.000001569362 -1877.19829957776 0.000041284024 -1877.19835173296 -0.000052155201 -1877.19836022311 -0.000008490150 -1877.19836044557 -0.000000222456 -1877.19836048304 -0.000000037472 -1877.19836048438 -0.000000001337 -1877.19836048448 -0.000000000105 -1877.19836048452 -0.000000000038 -1877.19836048450 0.000000000019 -1877.19836048 27 1.869369014002e+03 -1.085762129884e+04 3.880689302219e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 421102 IEndB= 421102 NGot= 939524096 MDV= 939252495 LenX= 939252495 LenY= 939119558 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523228 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= 620000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.90D-14 1.00D-09 XBig12= 2.67D+03 3.96D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.90D-14 1.00D-09 XBig12= 1.93D+03 1.08D+01. 150 vectors produced by pass 2 Test12= 2.90D-14 1.00D-09 XBig12= 6.81D+00 2.15D-01. 150 vectors produced by pass 3 Test12= 2.90D-14 1.00D-09 XBig12= 5.46D-03 5.01D-03. 132 vectors produced by pass 4 Test12= 2.90D-14 1.00D-09 XBig12= 1.15D-06 8.78D-05. 28 vectors produced by pass 5 Test12= 2.90D-14 1.00D-09 XBig12= 1.19D-10 1.05D-06. 3 vectors produced by pass 6 Test12= 2.90D-14 1.00D-09 XBig12= 2.64D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 763 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 401.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 576.216 59.129 483.990 -4.909 5.108 144.929 1253.516 236.0511111 .368 2.195 8.492 277.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10805.400S 2018-03-23T15:01:47.000+01:00 -88.30066 -18.81946 -18.81867 -18.80372 -18.80339 -18.77785 -18.77555 -14.23045 -14.21555 -14.10020 -14.07297 -10.01457 -10.00442 -9.99142 -9.98977 -9.97654 -9.97192 -9.96448 -9.95946 -9.95142 -9.95044 -9.94741 -9.94353 -9.94139 -9.93865 -9.93645 -9.92488 -9.92390 -9.92339 -9.92247 -9.92213 -9.91534 -7.89295 -5.91303 -5.91089 -5.90979 -1.12560 -1.11262 -0.98547 -0.97645 -0.96764 -0.95742 -0.88954 -0.86197 -0.82616 -0.81910 -0.79293 -0.77854 -0.75021 -0.74338 -0.72733 -0.71206 -0.70226 -0.69168 -0.67780 -0.66864 -0.65256 -0.62657 -0.60996 -0.58565 -0.58274 -0.56730 -0.56274 -0.55014 -0.54312 -0.52726 -0.50639 -0.49869 -0.49419 -0.48835 -0.48509 -0.48217 -0.47824 -0.47320 -0.45529 -0.45314 -0.45059 -0.44326 -0.43475 -0.43131 -0.42872 -0.42535 -0.41736 -0.41359 -0.40884 -0.40876 -0.40697 -0.40118 -0.39831 -0.39061 -0.38255 -0.36841 -0.36546 -0.36490 -0.35128 -0.34626 -0.34439 -0.33240 -0.32684 -0.31878 -0.30904 -0.29093 -0.28866 -0.28334 -0.27231 -0.27035 -0.26533 -0.26245 -0.26123 -0.26118 -0.25727 -0.25335 -0.25222 -0.24989 -0.24443 -0.24300 -0.24239 -0.21487 -0.15789 -0.14546 -0.12164 -0.09156 -0.07728 -0.07265 -0.06882 -0.05417 -0.04803 -0.04099 -0.02060 -0.00527 -0.00101 0.02625 0.04513 0.06235 0.06427 0.06856 0.07571 0.07995 0.08154 0.09022 0.09307 0.10088 0.10653 0.11232 0.11644 0.12201 0.12486 0.12662 0.13002 0.13334 0.13599 0.13732 0.14188 0.14794 0.15275 0.15755 0.16067 0.16530 0.16931 0.17265 0.17937 0.18641 0.19646 0.20095 0.20102 0.20553 0.21435 0.22302 0.22685 0.22801 0.23295 0.24107 0.24324 0.25032 0.25299 0.26137 0.26564 0.26838 0.27091 0.27863 0.28150 0.28850 0.29103 0.29480 0.29661 0.30273 0.30666 0.31037 0.31074 0.32069 0.32248 0.32785 0.32923 0.33371 0.33911 0.34038 0.34392 0.34864 0.35379 0.35777 0.35975 0.36062 0.36765 0.36822 0.36986 0.37497 0.37704 0.38076 0.38388 0.38454 0.39112 0.39469 0.39691 0.39928 0.40057 0.40417 0.40983 0.41627 0.42233 0.43121 0.43593 0.44860 0.46007 0.46548 0.47064 0.47301 0.47512 0.48590 0.48844 0.49369 0.50896 0.52220 0.52576 0.53642 0.54405 0.54786 0.55907 0.56131 0.56906 0.57790 0.58768 0.59018 0.59430 0.59865 0.60224 0.60443 0.60921 0.61398 0.63150 0.63857 0.64888 0.65551 0.65838 0.66368 0.66568 0.67582 0.68050 0.68919 0.69194 0.69719 0.71255 0.71533 0.72884 0.73146 0.74134 0.76261 0.77688 0.78488 0.80996 0.81489 0.81962 0.83042 0.83802 0.85154 0.85741 0.86143 0.87549 0.89222 0.89552 0.90191 0.91351 0.92861 0.93479 0.94120 0.95167 0.96718 0.96738 0.97519 0.98845 0.99602 1.00677 1.01651 1.02601 1.04677 1.05541 1.05794 1.06984 1.07607 1.08539 1.08929 1.10313 1.11597 1.15715 1.16695 1.17540 1.18153 1.22608 1.22805 1.24743 1.26171 1.27396 1.28793 1.31486 1.33530 1.33986 1.36131 1.38229 1.40158 1.41764 1.46798 1.46830 1.50605 1.54654 1.56493 1.58945 1.61958 1.75268 1.79827 5.06389 5.14885 5.16972 7.38286 22.20828 22.26175 22.30818 22.48657 22.50354 22.52053 22.53965 22.54158 22.54470 22.57275 22.58730 22.60412 22.61059 22.62765 22.66360 22.66711 22.67697 22.67899 22.72689 22.75684 22.76490 31.32154 31.34994 31.46250 31.52316 41.42668 41.43355 41.44439 41.44661 41.54514 41.56626 191.62574 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 48 49 50 S O O O O O O N N N N C C 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 0.896501 -0.539573 -0.535746 -0.188159 -0.280260 -0.208824 -0.204448 -0.028499 -0.405262 0.028680 0.016160 -0.841246 -0.041706 0.185389 0.326083 -0.266625 -0.263217 0.450805 -0.364229 -0.375356 -0.362777 -0.368540 0.305635 -0.796261 0.261927 -0.227607 -0.245361 -0.278503 -0.227135 -0.497282 0.448688 -0.369902 0.304075 0.315384 0.323993 0.290352 0.252677 0.246748 0.251827 0.283562 0.391011 0.243338 0.236272 0.230758 0.232464 0.234970 0.294506 0.234866 0.335781 0.294067 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 27 28 29 30 31 32 S O O O O O O N N N N C C C C C C C C C C C C C C C C C C C C C 0.896501 -0.539573 -0.535746 -0.188159 -0.280260 -0.208824 -0.204448 -0.028499 -0.014251 0.028680 0.016160 -0.221787 -0.041706 0.185389 0.326083 0.057368 0.027135 0.450805 -0.111552 -0.128608 -0.110950 -0.084978 0.305635 -0.085893 0.261927 0.004857 -0.010391 0.016004 0.007731 -0.161501 0.448688 -0.075835 0.00000 3.11802460e+00 7.81554545e-01 -2.03185381e+00 5.76216080e+02 5.91291947e+01 4.83990063e+02 -4.90867817e+00 5.10761980e+00 1.44928649e+02 -6.1059 -3.0202 0.0011 0.0014 0.0014 1.7110 12.7577 24.6171 33.4919 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5621 24.6046 33.4586 34.6333 41.1256 45.0814 50.5391 51.7424 56.2886 64.2570 74.7655 87.5571 103.1802 122.4186 127.6204 147.1649 158.0536 163.4256 175.5695 178.1184 218.9493 222.2150 282.7894 286.2919 294.5628 304.8380 316.3953 328.6169 338.0891 366.7899 376.3970 387.0664 401.0532 404.2215 406.6169 408.9455 438.2650 448.3150 469.9091 499.6796 510.6507 518.7997 527.6056 582.4566 602.0059 613.4165 616.5048 620.4932 648.0363 649.6940 673.6483 677.6778 697.4707 704.6497 706.3415 707.7031 732.9254 754.2516 760.2948 774.2840 780.2368 797.9762 831.0021 833.5952 854.2725 854.6901 861.0435 882.3840 903.1203 936.3515 945.6163 964.3120 968.2565 979.9611 986.6563 989.6814 990.6303 992.6286 1001.8288 1004.8170 1009.9397 1034.0220 1047.6311 1049.7364 1051.2547 1087.7837 1104.2560 1108.8267 1123.3150 1131.1967 1140.6158 1175.6390 1176.3828 1190.6722 1199.2152 1204.6652 1212.6082 1219.0658 1236.2301 1300.6074 1301.8564 1314.0478 1329.9296 1340.1511 1361.2296 1380.8617 1383.4583 1388.4884 1390.9838 1400.3623 1426.5822 1436.0176 1447.1633 1469.4666 1472.3594 1475.6135 1476.5918 1487.3589 1509.5170 1517.5646 1582.4716 1585.0467 1590.7328 1592.3659 1609.8664 1619.6480 2982.4553 3046.2076 3065.1593 3095.3373 3114.2342 3132.8089 3137.3930 3139.3618 3146.0334 3150.6487 3157.3181 3160.6276 3161.6986 3171.7872 3180.6026 3189.0539 3201.5260 3239.6349 9.2696 5.6581 7.2015 4.8749 1.0454 5.9035 4.9912 4.6676 12.8010 7.0848 9.1016 7.3723 6.6601 7.4803 5.1727 6.9869 7.7345 6.8483 7.4865 8.7888 7.4407 7.5190 5.5832 5.9391 5.5582 6.4784 6.0808 3.9970 4.7257 10.7429 3.6775 3.8821 5.3924 3.5647 7.5058 2.9382 5.1314 5.2715 4.4391 6.9989 3.5792 3.7087 4.7202 5.9022 4.9087 6.4121 5.7531 6.9477 5.4324 6.9850 5.0438 6.1506 1.8062 3.6853 3.6177 2.8494 4.1344 9.7892 4.2441 4.4494 2.2140 7.0633 1.5777 2.3018 1.2559 1.2654 1.4381 4.9076 5.0978 1.4152 3.7644 1.4121 1.3009 1.8227 1.7883 1.8380 2.7491 2.0156 1.5226 2.8104 1.3339 2.0548 2.4674 1.5990 2.0470 1.8728 3.9271 3.0113 1.3307 1.3424 1.3524 1.0604 7.6260 1.1565 1.1576 1.1672 6.4679 3.1102 1.7049 1.9887 1.4979 3.0879 1.3779 4.5425 7.4061 6.4519 6.6713 4.7614 2.8119 1.2317 1.3517 1.9810 5.7166 1.0933 2.2360 1.0813 3.7070 2.3313 6.0907 2.5265 4.7817 4.8800 6.0268 6.5938 5.7013 7.3385 1.0391 1.0603 1.0947 1.1001 1.0911 1.0863 1.0888 1.0891 1.0915 1.1066 1.0966 1.0957 1.0969 1.1001 1.0896 1.0920 1.0960 1.0784 0.0009 0.0020 0.0047 0.0034 0.0010 0.0071 0.0075 0.0074 0.0239 0.0172 0.0300 0.0333 0.0418 0.0660 0.0496 0.0892 0.1138 0.1078 0.1360 0.1643 0.2102 0.2188 0.2631 0.2868 0.2841 0.3547 0.3587 0.2543 0.3183 0.8515 0.3070 0.3427 0.5110 0.3432 0.7312 0.2895 0.5807 0.6242 0.5775 1.0296 0.5499 0.5881 0.7742 1.1798 1.0481 1.4216 1.2883 1.5760 1.3441 1.7371 1.3486 1.6642 0.5177 1.0781 1.0634 0.8408 1.3085 3.2812 1.4454 1.5716 0.7941 2.6500 0.6419 0.9424 0.5400 0.5446 0.6282 2.2513 2.4497 0.7310 1.9832 0.7736 0.7186 1.0313 1.0257 1.0607 1.5895 1.1701 0.9004 1.6718 0.8016 1.2945 1.5956 1.0382 1.3329 1.3057 2.8214 2.1814 0.9893 1.0120 1.0366 0.8635 6.2179 0.9660 0.9808 0.9980 5.6034 2.7233 1.5352 1.9820 1.4958 3.1415 1.4359 4.8067 8.0855 7.2483 7.5230 5.4085 3.2055 1.4231 1.6207 2.4069 7.0538 1.3909 2.8560 1.3872 4.7621 3.0387 8.1770 3.4282 7.0551 7.2237 8.9853 9.8508 8.7057 11.3422 5.4456 5.7968 6.0596 6.2099 6.2348 6.2817 6.3143 6.3244 6.3651 6.4722 6.4407 6.4490 6.4605 6.5209 6.4946 6.5431 6.6189 6.6685 0.0638 3.3329 0.7827 1.7687 0.3017 0.4337 0.4917 1.1971 0.3534 4.1315 0.6337 6.2564 3.9806 1.0108 2.5540 1.2039 3.8031 2.7004 2.4894 0.2936 9.4748 5.5149 6.2941 6.7798 3.4383 1.7010 7.8048 1.5824 1.8665 0.8989 1.4930 2.8676 12.1531 5.2568 16.1737 0.2103 33.2007 36.6473 3.4022 7.7529 9.4514 79.5611 15.4681 36.2423 11.1985 0.5117 1.2443 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