Gaussian 09 GINC-KIMIK2021 CBGUSER 000188406 EM64L-G09RevD.01 25-Oct-2017 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 308.3359999999998 0 1 AuxInfo=1/0/N:22,21,18,20,17,19,14,16,13,15,8,7,10,9,12,11,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,20.4,22.3/rA:46S3SN4NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s3;s4;s5;s6;s1s5;s2s6;s7;s8;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s3;s4;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25906.inp" -scrdir="/scratch/" chk=000188406.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 000188406 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 32 32 14 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 31.9720718 31.9720718 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 2 3 9 10 5 33 34 6 35 36 7 9 23 8 10 24 11 25 26 12 27 28 29 30 31 32 13 15 14 16 17 37 18 38 19 39 20 40 21 41 22 42 21 43 22 44 45 46 2.0861 2.0191 1.8564 1.8134 1.5131 1.0179 1.0184 1.4891 1.0158 1.0199 1.5378 1.5345 1.1187 1.5519 1.5354 1.1247 1.5054 1.1129 1.1092 1.5013 1.1132 1.1064 1.0989 1.0988 1.1059 1.1049 1.4025 1.4035 1.4038 1.4052 1.3976 1.0915 1.3976 1.0881 1.3973 1.0873 1.3963 1.0888 1.3983 1.0893 1.3981 1.0887 1.3987 1.0891 1.3991 1.0885 1.0882 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 1 1 1 1 5 5 33 6 6 35 3 3 3 7 7 9 4 4 4 8 8 10 5 5 5 11 11 25 6 6 6 12 12 27 1 1 1 5 5 29 2 2 2 6 6 31 7 7 13 8 8 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 9 9 10 5 33 34 33 34 34 35 36 36 7 9 23 9 23 23 8 10 24 10 24 24 11 25 26 25 26 26 12 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 13 15 15 14 16 16 17 37 37 18 38 38 19 39 39 20 40 40 21 41 41 22 42 42 21 43 43 22 44 44 19 45 45 20 46 46 99.147 73.4187 106.1889 90.8253 115.445 113.2251 113.5813 114.2121 108.8139 111.2614 110.236 106.5488 112.0659 99.1677 110.5795 114.1555 109.4688 111.074 107.9514 113.6248 107.0941 110.1346 108.2868 109.5758 110.8844 110.1106 110.4244 110.1923 109.7505 105.339 111.4647 108.4388 110.351 110.1842 111.445 104.7059 96.5853 111.8575 111.9017 114.5365 114.0469 107.7164 110.8721 106.5797 110.1244 111.9303 110.947 106.2009 120.1715 120.0735 119.7549 120.595 120.0829 119.3218 119.9603 120.3282 119.7114 120.2096 119.9992 119.7908 119.987 120.2653 119.7476 120.2358 119.6964 120.0672 120.2697 119.745 119.9852 120.2828 119.7588 119.9579 120.2271 119.8458 119.9271 120.2607 119.8703 119.8674 119.8007 120.1133 120.086 119.6892 120.1928 120.1159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A85 A86 2 2 1 1 3 3 9 9 -1 -2 172.5656 estimate D2E/DX2|estimate D2E/DX2 177.9177 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 D127 9 10 10 10 9 9 9 2 2 2 3 3 3 1 1 1 1 1 1 33 33 33 34 34 34 35 35 35 36 36 36 3 3 3 9 9 9 23 23 23 3 3 3 7 7 7 23 23 23 4 4 4 10 10 10 24 24 24 4 4 4 8 8 8 24 24 24 5 5 25 25 26 26 6 6 27 27 28 28 7 7 15 15 7 7 13 13 8 8 16 16 8 8 14 14 11 11 37 37 12 12 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 1 2 2 2 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 2 3 3 3 3 3 3 9 9 9 9 9 9 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 10 5 33 34 5 33 34 5 29 30 5 29 30 6 31 32 7 9 23 7 9 23 7 9 23 8 10 24 8 10 24 11 25 26 11 25 26 11 25 26 1 29 30 1 29 30 1 29 30 12 27 28 12 27 28 12 27 28 2 31 32 2 31 32 2 31 32 13 15 13 15 13 15 14 16 14 16 14 16 17 37 17 37 19 39 19 39 18 38 18 38 20 40 20 40 21 41 21 41 22 42 22 42 21 43 21 43 22 44 22 44 19 45 19 45 20 46 20 46 17 45 17 45 18 46 18 46 72.1588 70.2091 -174.8964 -45.3494 -0.3743 116.3645 -117.279 178.2891 -61.9277 59.0463 0.3714 120.1546 -118.8714 62.5372 -175.4187 -60.6387 -120.4037 0.4396 117.1607 121.2286 -117.9282 -1.2071 -4.3698 116.4734 -126.8054 -71.8407 50.6154 171.7546 170.1781 -67.3658 53.7734 -179.3696 58.4126 -57.497 68.9015 -53.3163 -169.2259 -56.3047 -178.5225 65.5679 -0.4812 -118.1704 117.0796 118.822 1.1328 -123.6172 -116.8256 125.4853 0.7352 -164.4016 -42.9408 71.2061 71.0255 -167.5138 -53.3668 -48.7764 72.6843 -173.1687 63.1228 -55.741 -174.1769 -175.6343 65.502 -52.934 -56.6167 -175.4804 66.0836 -102.2352 77.8138 19.9349 -160.0161 135.4988 -44.4522 -104.0813 75.7046 135.4779 -44.7361 19.6936 -160.5204 179.9081 -0.2119 -0.1407 179.7392 -179.9138 0.2277 0.135 -179.7235 179.8528 -0.3796 0.0653 179.8329 -179.826 0.4469 -0.0374 -179.7644 0.04 -179.8939 -179.8407 0.2254 -0.092 179.6456 -179.86 -0.1225 -0.0285 179.9806 179.8308 -0.1601 0.0358 -179.5053 179.7619 0.2207 0.0668 -179.9425 -179.9995 -0.0088 0.0896 179.5691 -179.6474 -0.1679 -0.0725 179.9367 179.9183 -0.0724 -0.0616 -179.5414 179.4796 -0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 87268 LenC2= 15602 LenP2D= 47314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 9.33D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00180 0.00294 0.00320 0.00383 0.00493 0.00532 0.00610 0.00800 0.00961 0.01370 0.01510 0.01628 0.01925 0.02042 0.02076 0.02084 0.02088 0.02099 0.02107 0.02108 0.02109 0.02114 0.02116 0.02118 0.02120 0.02127 0.02140 0.02213 0.02293 0.02873 0.03091 0.03806 0.03862 0.04005 0.04146 0.04282 0.04841 0.04954 0.04996 0.05229 0.05488 0.05524 0.05555 0.05882 0.06399 0.07434 0.08650 0.09105 0.09414 0.09501 0.09717 0.10895 0.11578 0.12796 0.12887 0.13571 0.13822 0.14980 0.15934 0.15995 0.15999 0.16001 0.16001 0.16002 0.16009 0.16018 0.16030 0.16049 0.16078 0.16103 0.17170 0.19249 0.19886 0.21538 0.21985 0.22000 0.22016 0.22035 0.22353 0.23063 0.23512 0.23644 0.24441 0.25148 0.25441 0.25789 0.26882 0.28160 0.29020 0.29182 0.29895 0.31183 0.31663 0.32136 0.32272 0.32380 0.32581 0.32770 0.33013 0.33134 0.33204 0.33842 0.33879 0.34371 0.34725 0.34909 0.34927 0.34968 0.34979 0.35004 0.35033 0.35062 0.35128 0.35175 0.41567 0.41627 0.41649 0.41738 0.44068 0.44443 0.44680 0.45037 0.45237 0.45255 0.45507 0.45610 0.45901 0.45976 0.46139 0.47200 0.56877 RFO step: Lambda=-1.59768448D-08. 1 2 0.00071838 0.00000024 0.00000024 0.00000021 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 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 D127 4.35876 5.27432 3.61612 3.59140 2.79199 1.93393 1.93382 2.79316 1.94417 1.94367 2.94043 2.91108 2.11102 2.94193 2.93082 2.09334 2.87438 2.08830 2.09808 2.87526 2.09171 2.09696 2.07956 2.08413 2.09411 2.08449 2.67986 2.68479 2.68068 2.68526 2.67243 2.07214 2.67336 2.07361 2.66872 2.07475 2.66882 2.07312 2.67066 2.07086 2.67082 2.07170 2.67446 2.07143 2.67442 2.07119 2.07094 2.07017 1.70177 1.02617 1.75205 1.29576 1.58429 2.46175 2.02673 2.02383 1.98471 1.96835 1.95397 1.93271 1.89794 1.87456 1.97356 1.96708 1.87421 1.87830 1.89074 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0.00000 0.00001 0.00000 0.00001 -0.00032 -0.00032 -0.00040 -0.00013 -0.00075 0.00007 0.00025 -0.00006 -0.00039 -0.00034 -0.00034 -0.00007 -0.00001 -0.00002 0.00002 0.00004 0.00006 -0.00010 -0.00006 -0.00002 0.00018 0.00022 0.00026 -0.00032 -0.00028 -0.00024 0.00041 0.00043 0.00045 0.00010 0.00012 0.00014 0.00018 0.00016 0.00016 0.00014 0.00012 0.00012 0.00011 0.00009 0.00009 0.00012 0.00011 0.00004 0.00012 0.00011 0.00003 0.00012 0.00010 0.00003 0.00029 0.00025 0.00028 0.00028 0.00024 0.00027 0.00030 0.00026 0.00029 -0.00020 -0.00018 -0.00028 -0.00019 -0.00016 -0.00027 -0.00024 -0.00022 -0.00032 0.00003 0.00007 0.00003 0.00007 0.00007 0.00011 0.00033 0.00022 0.00036 0.00025 0.00033 0.00023 0.00003 -0.00001 -0.00002 -0.00005 -0.00002 0.00000 0.00002 0.00004 -0.00009 -0.00011 0.00002 -0.00001 0.00013 0.00007 0.00003 -0.00003 0.00000 0.00000 0.00004 0.00003 -0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00004 -0.00003 0.00002 0.00003 0.00001 0.00001 0.00002 0.00002 0.00004 0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00035 0.00004 0.00014 0.00005 0.00002 0.00001 -0.00013 -0.00004 -0.00002 0.00009 -0.00005 -0.00003 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00004 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00004 0.00006 0.00000 0.00012 -0.00008 0.00016 -0.00004 -0.00006 -0.00005 0.00016 0.00012 0.00019 -0.00007 -0.00002 -0.00001 0.00002 0.00003 0.00006 0.00002 0.00005 0.00008 -0.00004 -0.00007 -0.00004 -0.00002 -0.00009 0.00002 0.00001 0.00002 0.00007 -0.00005 0.00002 0.00003 -0.00001 0.00000 0.00003 0.00002 0.00001 -0.00005 -0.00005 0.00004 0.00004 -0.00002 -0.00001 -0.00006 0.00008 -0.00005 0.00006 0.00005 -0.00005 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00004 0.00004 0.00001 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0.00010 0.00005 0.00001 -0.00003 0.00001 -0.00001 0.00004 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00005 -0.00003 0.00001 -0.00003 0.00005 0.00002 0.00003 0.00003 0.00005 0.00005 0.00003 -0.00001 0.00002 -0.00002 -0.00003 -0.00003 -0.00005 -0.00005 -0.00003 0.00001 0.00000 0.00004 4.35872 5.27398 3.61616 3.59154 2.79204 1.93395 1.93383 2.79303 1.94414 1.94365 2.94052 2.91103 2.11099 2.94194 2.93085 2.09334 2.87439 2.08829 2.09805 2.87525 2.09172 2.09695 2.07956 2.08412 2.09409 2.08449 2.67985 2.68482 2.68070 2.68526 2.67244 2.07215 2.67337 2.07361 2.66870 2.07476 2.66883 2.07313 2.67066 2.07087 2.67083 2.07170 2.67448 2.07143 2.67442 2.07120 2.07095 2.07018 1.70181 1.02623 1.75205 1.29587 1.58421 2.46191 2.02670 2.02378 1.98465 1.96852 1.95409 1.93290 1.89787 1.87453 1.97354 1.96710 1.87424 1.87836 1.89076 1.99355 1.87245 1.94219 1.88997 1.87119 1.97278 1.88639 1.87430 1.93762 1.91394 1.87520 2.00871 1.84429 1.89844 1.92428 1.91748 1.86418 1.86299 1.90197 1.87275 1.95822 1.95552 1.90924 1.95858 1.81455 1.88044 1.93624 1.96368 1.90340 2.11066 2.10608 2.06640 2.11631 2.10333 2.06334 2.10923 2.08572 2.08803 2.11290 2.08126 2.08898 2.11090 2.08578 2.08644 2.11083 2.08419 2.08810 2.09822 2.08541 2.09954 2.09650 2.09228 2.09438 2.09623 2.09296 2.09398 2.09874 2.09147 2.09296 2.08536 2.09987 2.09793 2.08405 2.10008 2.09905 2.72804 3.02603 1.70367 1.16702 -3.02757 -0.58533 -0.40208 1.63964 -2.35664 -2.87036 -0.75197 1.31360 0.38680 2.50518 -1.71243 1.27085 -2.91867 -0.90025 -1.68267 0.45087 2.52048 -3.13036 -0.99682 1.07279 0.75370 2.88725 -1.32633 -0.98533 1.18990 -3.02210 3.10378 -1.00418 1.06702 -3.03085 1.10063 -0.91759 1.17594 -0.97576 -2.99399 -0.88970 -3.04140 1.22355 -0.69284 -2.77512 1.35239 1.39709 -0.68519 -2.84086 -2.82286 1.37804 -0.77763 -2.96725 -0.83980 1.15628 1.11051 -3.04523 -1.04915 -0.94182 1.18563 -3.10148 0.99549 -1.02582 3.11970 -3.14010 1.12178 -1.01589 -1.07642 -3.09773 1.04779 -1.94416 1.18606 0.17894 -2.97403 2.24838 -0.90459 -2.04493 1.11905 2.15461 -0.96460 0.10463 -3.01457 3.12530 -0.03813 -0.00517 3.11459 -3.12324 0.03024 0.00726 -3.12244 -3.11557 0.01574 0.00414 3.13545 3.11671 -0.01186 -0.00316 -3.13173 -0.00196 3.13334 -3.12168 0.01362 -0.00199 3.13192 -3.13326 0.00066 -0.00223 -3.13868 3.12747 -0.00898 0.00004 -3.13678 3.12858 -0.00824 0.00708 -3.14145 -3.12817 0.00648 -0.00122 -3.13924 -3.13512 0.01004 -0.00501 -3.13967 3.13144 -0.00322 0.00218 3.14020 3.13900 -0.00616 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.002713 0.000718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.021018e-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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 2 3 9 10 5 33 34 6 35 36 7 9 23 8 10 24 11 25 26 12 27 28 29 30 31 32 13 15 14 16 17 37 18 38 19 39 20 40 21 41 22 42 21 43 22 44 45 46 2.3066 2.7911 1.9136 1.9005 1.4775 1.0234 1.0233 1.4781 1.0288 1.0285 1.556 1.5405 1.1171 1.5568 1.5509 1.1077 1.5211 1.1051 1.1103 1.5215 1.1069 1.1097 1.1005 1.1029 1.1082 1.1031 1.4181 1.4207 1.4186 1.421 1.4142 1.0965 1.4147 1.0973 1.4122 1.0979 1.4123 1.0971 1.4133 1.0959 1.4133 1.0963 1.4153 1.0962 1.4152 1.096 1.0959 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 1 1 1 1 5 5 33 6 6 35 3 3 3 7 7 9 4 4 4 8 8 10 5 5 5 11 11 25 6 6 6 12 12 27 1 1 1 5 5 29 2 2 2 6 6 31 7 7 13 8 8 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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120.1212 119.8792 119.9981 120.106 119.9173 119.976 120.2486 119.8325 119.9183 119.4819 120.3149 120.202 119.4071 120.3252 120.2674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A85 2 1 3 9 -1 156.2994 -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 D126 9 10 10 10 9 9 9 2 2 2 3 3 3 1 1 1 1 1 1 33 33 33 34 34 34 35 35 35 36 36 36 3 3 3 9 9 9 23 23 23 3 3 3 7 7 7 23 23 23 4 4 4 10 10 10 24 24 24 4 4 4 8 8 8 24 24 24 5 5 25 25 26 26 6 6 27 27 28 28 7 7 15 15 7 7 13 13 8 8 16 16 8 8 14 14 11 11 37 37 12 12 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 1 2 2 2 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 2 3 3 3 3 3 3 9 9 9 9 9 9 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 10 5 33 34 5 33 34 5 29 30 5 29 30 6 31 32 7 9 23 7 9 23 7 9 23 8 10 24 8 10 24 11 25 26 11 25 26 11 25 26 1 29 30 1 29 30 1 29 30 12 27 28 12 27 28 12 27 28 2 31 32 2 31 32 2 31 32 13 15 13 15 13 15 14 16 14 16 14 16 17 37 17 37 19 39 19 39 18 38 18 38 20 40 20 40 21 41 21 41 22 42 22 42 21 43 21 43 22 44 22 44 19 45 19 45 20 46 20 46 17 45 17 45 18 46 18 97.647 66.8897 -173.4411 -33.5062 -23.0463 93.9372 -135.0297 -164.4481 -43.0711 75.2761 22.1691 143.546 -98.1067 72.8087 -167.2377 -51.5933 -96.4031 25.8418 144.4188 -179.3507 -57.1059 61.4712 43.1781 165.4229 -76.0 -56.5063 68.1251 -173.206 177.8101 -57.5585 61.1103 -173.657 63.0556 -52.5779 67.3709 -55.9165 -171.5501 -50.9761 -174.2635 70.103 -39.7136 -159.0199 77.4713 80.0357 -39.2706 -162.7794 -161.7548 78.9389 -44.5699 -170.0341 -48.1389 66.2252 63.607 -174.4978 -60.1337 -53.9897 67.9056 -177.7304 57.065 -58.7461 178.7806 -179.8886 64.3003 -58.173 -61.6407 -177.4519 60.0749 -111.3859 67.959 10.2663 -170.3888 128.8306 -51.8246 -117.197 64.0906 123.4175 -55.2949 5.9639 -172.7485 179.0666 -2.1832 -0.2928 178.4574 -178.9487 1.7306 0.4125 -178.9083 -178.5033 0.9069 0.2377 179.6479 178.5688 -0.6823 -0.182 -179.4331 -0.1127 179.5277 -178.8613 0.7791 -0.1136 179.4458 -179.5212 0.0382 -0.1266 -179.8333 179.1939 -0.5128 0.0021 -179.7229 179.2514 -0.4735 0.4038 -179.994 -179.2337 0.3685 -0.0715 -179.8647 -179.6303 0.5764 -0.2852 -179.8879 179.4213 -0.1814 0.1265 179.9198 179.8512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.3359999999998 AuxInfo=1/0/N:22,21,18,20,17,19,14,16,13,15,8,7,10,9,12,11,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,20.4,22.3/rA:46S3SN4NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s3;s4;s5;s6;s1s5;s2s6;s7;s8;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s3;s4;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.086099 0.000000 2.019128 4.095950 0.000000 4.156236 3.218796 5.785456 0.000000 2.540521 4.293044 1.513062 6.344654 0.000000 3.475096 2.762191 5.021565 1.489115 5.302016 0.000000 3.676071 5.328112 2.530336 6.865866 1.537845 5.664704 0.000000 4.814470 4.158394 6.133844 2.459768 6.224464 1.551920 6.251822 0.000000 1.856414 3.004885 2.320297 5.383884 1.534471 4.296053 2.578930 5.275360 0.000000 3.122424 1.813379 4.914455 2.531278 4.893248 1.535385 5.468115 2.531068 3.573466 0.000000 4.697091 6.016879 3.856643 7.760845 2.506343 6.428520 1.505397 6.830190 3.134306 5.997776 0.000000 4.946994 4.705939 5.910927 3.785042 5.726688 2.523394 5.434966 1.501302 4.929522 3.104241 5.821495 0.000000 5.125521 6.039514 4.760192 7.562066 3.447080 6.124990 2.521021 6.257700 3.517714 5.643537 1.402514 5.094830 0.000000 5.579524 5.157849 6.559300 4.796714 6.065398 3.484877 5.714961 2.523886 5.148015 3.501518 5.739009 1.403827 4.741504 0.000000 5.649698 7.022548 4.590277 9.033607 3.225458 7.736781 2.520646 8.204029 4.038173 7.201324 1.403525 7.209208 2.427095 7.051965 0.000000 5.005158 5.321611 5.504924 4.418121 5.402011 3.223306 4.837446 2.518600 4.978813 4.016289 5.366889 1.405186 4.795913 2.424322 6.762775 0.000000 6.342249 7.053797 6.044009 8.682935 4.639518 7.221107 3.804542 7.228559 4.618879 6.597888 2.424492 6.005390 1.397607 5.367231 2.797048 5.837996 0.000000 6.189415 6.093362 6.816793 6.059479 6.100344 4.673346 5.453091 3.807072 5.404213 4.614491 5.199786 2.428639 4.024707 1.397567 6.436724 2.795229 4.445432 0.000000 6.771642 7.909386 5.911470 9.987008 4.477863 8.626666 3.804363 8.961855 5.025507 7.967578 2.425395 7.874165 2.797947 7.481658 1.397262 7.533141 2.419836 6.702327 0.000000 5.677438 6.231254 5.811241 5.764074 5.442394 4.481163 4.527367 3.802828 5.243044 5.014488 4.787106 2.429035 4.088910 2.795835 6.119496 1.396295 5.003015 2.418648 6.759979 0.000000 7.074298 7.925716 6.535364 9.833150 5.063566 8.403113 4.308285 8.534582 5.272305 7.704534 2.802889 7.354874 2.424633 6.749244 2.424115 7.139275 1.398327 5.841220 1.398671 6.287337 0.000000 6.236360 6.578574 6.470549 6.471447 5.800279 5.084293 4.864363 4.310239 5.451166 5.269642 4.692872 2.808951 3.648174 2.424566 5.939434 2.424057 4.225399 1.398105 6.305323 1.399099 5.575027 0.000000 3.293778 4.947142 2.175039 7.301436 1.118695 6.302564 2.182483 7.267455 2.200131 5.746401 2.726575 6.768541 3.849338 6.998944 2.933384 6.482163 4.826192 6.958835 4.135083 6.439686 4.946182 6.684017 0.000000 2.889894 2.926230 4.132109 2.113529 4.550773 1.124701 4.843267 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0.91917 0.91696 0.78559 -0.00657 0.13785 0.22807 1.17437 0.81411 0.75332 0.52523 0.83223 0.90555 0.88936 0.19610 0.11841 0.04761 0.51306 0.21578 0.50913 0.23919 0.50952 0.25469 0.51181 0.26251 0.50591 0.25623 0.51451 0.28593 0.51398 0.20114 0.51133 0.20339 0.50930 0.23347 0.51282 0.22292 0.49895 0.17418 0.49828 0.16676 0.51184 0.24605 0.50432 0.22049 0.51552 0.22082 0.52007 0.23372 0.52101 0.24169 0.51933 0.23321 0.51913 0.24899 0.51996 0.25238 0.51947 0.25087 0.52012 0.25059 0.51926 0.24677 0.51967 0.24050 4.8623 -1.7567 2.3809 5.6918 -137.6728 -147.5851 -151.7533 13.3003 6.8879 14.6363 7.9976 -1.9147 -6.0829 13.3003 6.8879 14.6363 82.6583 -189.6581 119.8351 64.4246 -37.4983 -21.5956 -7.9589 -62.8298 46.0706 14.8322 -5903.4179 -4235.1573 -1483.9181 730.4158 110.4547 780.9135 700.5633 -16.1355 621.5411 -1719.9736 -1263.3578 -1041.2959 188.8257 21.4333 244.4000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.3359999999998 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:46SSNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s5;s6;s1s5;s2s6;s7;s8;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s3;s4;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306554 0.000000 2.791051 4.982661 0.000000 4.412892 3.256485 7.065431 0.000000 2.780827 4.579661 1.477460 6.950940 0.000000 3.702591 2.871663 6.201496 1.478078 5.910076 0.000000 3.428765 5.106223 2.466075 6.956710 1.556010 5.709661 0.000000 5.011827 4.282444 7.249496 2.460853 6.847227 1.556803 6.323537 0.000000 1.913571 3.183522 2.432594 5.922455 1.540478 4.997111 2.577732 6.099255 0.000000 3.242285 1.900487 5.773898 2.543791 5.191019 1.550923 5.144865 2.565477 4.054889 0.000000 4.357569 5.491219 3.834743 7.421846 2.566486 6.067715 1.521059 6.469239 3.160277 5.268557 0.000000 5.177621 4.901570 6.960844 3.845543 6.421527 2.597656 5.591310 1.521523 5.937481 3.140373 5.567232 0.000000 4.593066 5.214299 4.845910 6.799456 3.601819 5.376258 2.557732 5.533579 3.699046 4.554540 1.418120 4.533979 0.000000 6.067255 5.603965 7.719385 4.903928 6.947820 3.678961 6.013762 2.562654 6.464551 3.770738 5.621758 1.418556 4.361045 0.000000 5.475890 6.571600 4.513310 8.749766 3.221689 7.416676 2.556733 7.819702 3.957390 6.497528 1.420728 6.890762 2.438405 6.792880 0.000000 4.985358 5.343527 6.312837 4.492091 5.940565 3.225920 4.944378 2.555290 5.776825 3.878127 5.144400 1.420978 4.348435 2.436768 6.502025 0.000000 5.825713 6.086820 6.136657 7.653296 4.795689 6.243287 3.860108 6.208922 4.785381 5.297340 2.463292 5.152316 1.414187 4.585120 2.819187 5.201846 0.000000 6.697575 6.570167 7.893991 6.200438 7.041405 4.883817 5.877489 3.865635 6.822463 4.863528 5.293541 2.466656 4.015584 1.414683 6.326075 2.820670 4.042912 0.000000 6.543834 7.283598 5.875409 9.430434 4.515047 8.069408 3.858791 8.314351 4.986254 7.039937 2.465013 7.316005 2.821568 6.943092 1.412224 7.104467 2.443149 6.348211 0.000000 5.730791 6.346111 6.519874 5.876522 6.045454 4.548527 4.773354 3.858011 6.170895 4.944525 4.781070 2.465238 4.000480 2.818186 6.011104 1.412281 4.731422 2.442271 6.524132 0.000000 6.697086 7.071369 6.576047 8.942267 5.172464 7.558087 4.373639 7.605578 5.340885 6.518752 2.852693 6.562988 2.451330 5.970420 2.449983 6.549941 1.413255 5.335176 1.415263 5.977437 0.000000 6.552005 6.904944 7.335235 6.615950 6.614191 5.243556 5.279149 4.377110 6.688543 5.369845 4.864041 2.855835 3.825170 2.450633 5.917409 2.451767 4.127588 1.413339 6.121765 1.415240 5.339273 0.000000 3.755169 5.341888 2.173625 7.935403 1.117103 6.890885 2.169739 7.804434 2.159337 6.030089 2.718729 7.323334 3.930569 7.709136 2.842366 6.886107 4.907601 7.699869 4.084925 6.872122 4.974540 7.294508 0.000000 3.110261 3.032002 5.406858 2.093906 5.298532 1.107746 5.073644 2.175599 4.588978 2.156224 5.665188 2.793202 5.172747 4.056670 7.053955 2.893839 6.231964 5.060128 7.865504 4.180755 7.513023 5.116091 6.350245 0.000000 2.973598 4.641304 2.713726 6.067623 2.170275 4.807681 1.105078 5.377354 2.769207 4.466362 2.177272 4.674202 2.660278 5.266975 3.467556 3.946440 4.070308 5.253480 4.638765 3.922966 4.883367 4.630635 3.074779 4.096857 0.000000 4.254678 6.121712 2.619195 7.821134 2.164808 6.588918 1.110256 7.135654 3.504736 6.164821 2.163930 6.317049 3.324220 6.758790 2.804991 5.477846 4.527144 6.475166 4.159799 5.119219 4.867006 5.673950 2.534887 5.853439 1.785827 0.000000 5.583113 5.010081 7.769248 2.548336 7.541574 2.140009 7.004202 1.106885 6.874602 3.484309 7.294426 2.169388 6.432066 3.302959 8.678456 2.833008 7.172564 4.506567 9.243698 4.171119 8.575221 4.859263 8.555169 2.500773 5.984961 7.724710 0.000000 5.712144 4.571980 8.070702 2.746339 7.550315 2.183296 7.075978 1.109662 6.666056 2.795464 7.049618 2.166506 5.991840 2.642637 8.331388 3.462240 6.460146 4.053244 8.677545 4.628286 7.839574 4.869520 8.441607 3.087556 6.208185 7.954059 1.779576 0.000000 2.498428 3.074718 3.385189 5.792297 2.205711 4.742510 2.715109 5.685032 1.100453 3.587386 2.762556 5.433145 2.967997 5.758037 3.589293 5.452348 3.893957 6.091719 4.385209 5.800699 4.516361 6.115579 2.649484 4.528996 2.884194 3.778482 6.578517 6.129880 0.000000 2.476593 3.402970 2.854737 6.432073 2.205574 5.687232 3.526551 6.904487 1.102876 4.657022 4.031648 6.883431 4.625409 7.393946 4.572147 6.810870 5.568902 7.811983 5.522444 7.258969 5.965985 7.751934 2.425560 5.355788 3.835225 4.345493 7.681114 7.393399 1.798101 0.000000 4.211714 2.420016 6.752781 2.821240 6.068522 2.204873 6.047731 2.860595 4.832389 1.108153 5.976726 3.572075 5.126115 3.906950 7.110093 4.588284 5.619697 5.090363 7.475783 5.628694 6.811479 5.847657 6.811556 3.090820 5.447269 7.100869 3.809904 2.638929 4.230636 5.307400 0.000000 3.213268 2.471124 5.366754 3.500928 4.590281 2.220861 4.332064 2.833155 3.618651 1.103064 4.278105 2.828486 3.469297 3.254052 5.509227 3.433661 4.212961 4.118542 6.007416 4.259362 5.458901 4.559900 5.381150 2.525331 3.711839 5.364079 3.847539 3.158057 2.978227 4.379776 1.800784 0.000000 2.985692 5.059683 1.023392 7.318533 2.135818 6.618674 3.408610 7.806676 2.691567 6.149464 4.671114 7.676542 5.669642 8.472523 5.236095 7.116188 6.910350 8.745936 6.556693 7.434406 7.296669 8.262826 2.568280 5.863187 3.667853 3.594297 8.312972 8.588782 3.763990 2.719774 7.081485 5.879087 0.000000 3.644103 5.893526 1.023332 7.722852 2.133923 6.816998 2.631133 7.747636 3.364366 6.524360 4.067800 7.334847 5.175313 8.102168 4.661414 6.513543 6.474797 8.147179 6.069758 6.563863 6.857900 7.424008 2.651434 5.938280 2.904913 2.343507 8.195839 8.635577 4.220955 3.841352 7.541301 6.057260 1.713753 0.000000 5.222755 3.707648 7.932858 1.028811 7.705442 2.102538 7.703056 2.671078 6.582460 2.865991 8.019498 4.151853 7.274500 4.999456 9.310581 5.045025 7.978075 6.376431 9.872137 6.409565 9.270920 6.985215 8.639565 2.979116 6.851784 8.617357 2.799010 2.524856 6.331522 7.039679 2.733677 3.865105 8.173813 8.628860 0.000000 3.999047 2.819019 6.698943 1.028544 6.695594 2.092694 6.924157 3.382968 5.597915 2.776187 7.506607 4.654071 7.045613 5.722124 8.791908 5.165549 7.971763 6.968782 9.551417 6.515570 9.186140 7.314910 7.659566 2.420153 6.104369 7.789220 3.513604 3.698447 5.609127 5.968171 3.126288 3.786718 6.817902 7.413880 1.692834 0.000000 4.135693 4.650847 4.859195 5.837176 3.807557 4.384281 2.762586 4.470425 3.713008 3.736635 2.178331 3.466967 1.096530 3.453244 3.434265 3.299845 2.176180 3.305675 3.917917 3.142769 3.441451 3.150299 4.402685 4.182286 2.406184 3.595467 5.344107 4.993172 3.031444 4.727951 4.382046 2.659385 5.691573 5.221227 6.328738 6.160633 0.000000 6.538482 5.687127 8.405064 4.931611 7.565350 3.885325 6.763584 2.765619 6.901929 3.820296 6.274570 2.176568 4.953465 1.097305 7.376235 3.432337 4.982751 2.177876 7.400176 3.915467 6.321073 3.442234 8.281863 4.517599 6.075480 7.591658 3.563102 2.382921 6.111728 7.736950 3.637160 3.464250 9.090449 8.878628 4.804266 5.773591 4.130414 0.000000 5.735472 7.075889 4.246940 9.383656 3.138512 8.105230 2.760268 8.623117 4.155469 7.223602 2.181840 7.745707 3.435215 7.762913 1.097912 7.248242 3.916999 7.316330 2.174595 6.765689 3.441539 6.803109 2.494938 7.644840 3.821111 2.695245 9.435252 9.198571 4.050911 4.628497 7.899771 6.298834 4.891485 4.270535 10.008098 9.336313 4.344463 8.383604 0.000000 4.635573 5.225662 5.960235 4.177541 5.843590 3.089357 4.989775 2.755260 5.716953 4.010930 5.499228 2.180351 4.935873 3.432820 6.895735 1.097050 5.966689 3.917661 7.670159 2.174963 7.273730 3.442658 6.872743 2.455676 3.906394 5.452934 2.750180 3.821410 5.593780 6.720044 4.855068 3.763999 6.709499 6.123878 4.890963 4.750887 3.902949 4.341323 7.520404 0.000000 6.300653 6.238693 6.971049 7.467415 5.670388 6.077639 4.730666 5.825860 5.475629 5.176509 3.449843 4.752024 2.174026 3.931737 3.914956 5.028969 1.095853 3.367698 3.440014 4.603049 2.181901 3.770926 5.880661 6.225968 4.747310 5.441869 6.804998 5.930265 4.509248 6.263688 5.335204 4.134358 7.738533 7.346343 7.673916 7.898987 2.495771 4.189265 5.012738 5.923013 0.000000 7.547922 7.290591 8.685448 7.056650 7.715262 5.774870 6.546260 4.740365 7.485548 5.593771 5.745546 3.455580 4.404996 2.179089 6.599320 3.916931 4.067280 1.096294 6.384002 3.437836 5.219086 2.179158 8.264952 6.048779 6.052847 7.138653 5.415557 4.732799 6.658603 8.431511 5.663549 4.824572 9.535909 8.949141 7.127774 7.831206 3.909558 2.504320 7.638174 5.013908 3.203623 0.000000 7.453413 8.211313 6.562493 10.480628 5.247828 9.137647 4.732828 9.402210 5.788190 8.067393 3.454874 8.404326 3.917700 7.991177 2.177173 8.186212 3.437850 7.348033 1.096155 7.559743 2.180538 7.115448 4.630730 8.933180 5.603044 4.897143 10.337948 9.743512 5.252362 6.191849 8.469685 7.053631 7.173917 6.707520 10.913294 10.569214 5.014012 8.416426 2.500323 8.745892 4.348913 7.304917 0.000000 5.963982 6.927393 6.336826 6.545797 6.024247 5.265538 4.678760 4.730420 6.397888 5.718164 4.876838 3.454415 4.376697 3.914198 6.048502 2.176206 5.220717 3.436752 6.687991 1.096028 6.333987 2.179792 6.840766 4.704220 3.857935 4.790146 4.915995 5.594237 6.176045 7.497958 6.506855 5.036229 7.289196 6.213002 7.181545 7.103644 3.659394 5.011477 6.669762 2.500061 5.268195 4.345720 7.675500 0.000000 7.688895 7.871877 7.650933 9.688091 6.231454 8.322306 5.469526 8.265760 6.322837 7.245030 3.948589 7.214175 3.445737 6.444354 3.443710 7.317468 2.182150 5.741333 2.182751 6.708295 1.095896 5.890440 5.978428 8.374579 5.959461 5.942576 9.256160 8.385258 5.443682 6.881506 7.404986 6.208863 8.345199 7.941566 9.929780 9.974621 4.347356 6.671860 4.346371 8.120575 2.519222 5.417561 2.514236 7.121814 0.000000 7.309216 7.814613 7.756534 7.694991 7.001333 6.306934 5.556888 5.472578 7.258389 6.358913 5.015880 3.951323 4.083836 3.445099 5.877513 3.445058 4.208357 2.181998 5.969436 2.183093 5.219153 1.095489 7.573231 6.127268 5.059730 5.791805 5.932493 5.944656 6.688535 8.323214 6.836846 5.479224 8.727060 7.741099 8.076189 8.369346 3.666194 4.348600 6.732742 4.347246 3.916249 2.514595 6.875231 2.514076 5.688910 0.000000 0.2418664 0.1963024 0.1317970 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 279 279 279 279 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 87268 LenC2= 15573 LenP2D= 47023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 9.79D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 276 276 277 277 277 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1604.20546975011 -1604.31841855740 -0.112948807284 -1604.57164237274 -0.253223815347 -1604.57970793335 -0.008065560607 -1604.60054903217 -0.020841098819 -1604.60181512250 -0.001266090329 -1604.60185464102 -0.000039518517 -1604.60186638526 -0.000011744246 -1604.60189797246 -0.000031587204 -1604.60189838536 -0.000000412894 -1604.60189853409 -0.000000148733 -1604.60189886036 -0.000000326273 -1604.60189888869 -0.000000028323 -1604.60189888939 -0.000000000700 -1604.60189888948 -0.000000000089 -1604.60189888947 0.000000000005 -1604.60189889 16 1.599621173736e+03 -7.962798611989e+03 2.663037095360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91298498e+00 -6.91132688e-01 9.36711547e-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 16 16 7 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 -0.010746411 0.026599879 0.018792364 -0.041000807 0.011891348 -0.081864253 0.061574515 -0.009991664 0.037324350 0.007522537 -0.001252917 0.008591174 0.010605205 0.004926764 0.007699822 -0.012758105 0.002572757 0.008620407 -0.002788599 0.002580315 0.009834030 -0.008087654 0.005267742 0.007619238 0.006244504 -0.014125505 -0.010062418 -0.007239480 -0.017670983 0.007517383 -0.004268881 0.005571015 0.007201198 -0.009931090 0.002500838 -0.004542450 -0.006668732 0.000416033 -0.000608827 -0.000793331 -0.001537512 -0.002967279 0.002740523 0.001656980 -0.000512514 0.000142785 0.004324921 0.002182877 -0.006941955 -0.008187695 -0.002785824 0.001696538 -0.009705778 -0.006333137 0.011213144 -0.000662123 -0.002154375 0.005239265 0.001483656 0.009685026 0.002801921 -0.009139024 -0.003905547 0.005200787 -0.008080917 0.003651171 -0.007782727 0.000994016 0.005204198 -0.006851123 -0.001988533 -0.008404486 0.000635441 0.001751599 -0.004515128 0.001942737 0.002675142 -0.002590035 0.005226308 0.002214930 -0.002284192 0.001912659 -0.000488462 -0.003643781 -0.001694079 -0.000190301 0.001600846 -0.001172515 0.002571733 -0.002082263 -0.002919633 0.001579695 0.001334594 0.001359242 -0.000171931 0.000928946 0.005927504 0.007512167 -0.001763787 -0.002474912 -0.001917453 0.009021951 -0.011569260 -0.004703526 -0.008651220 0.006854026 0.007978015 0.000269701 -0.002191213 0.000667213 0.001426518 -0.003286203 0.000348190 -0.004591743 0.003984514 0.005216096 0.002206876 -0.001640751 0.004489032 0.002726356 -0.002954259 -0.003476436 -0.000993060 0.000698516 -0.004592434 -0.002675946 0.004667154 -0.000942082 -0.000725931 0.002491391 0.000057718 0.004944220 0.001781374 -0.004548108 -0.001820240 0.003299129 -0.004474410 0.002095192 0.081864253 0.011664194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1604.66814522706 -1604.66816602777 -0.000020800709 -1604.66816569609 0.000000331685 -1604.66816618556 -0.000000489470 -1604.66816619999 -0.000000014436 -1604.66816620590 -0.000000005910 -1604.66816620606 -0.000000000161 -1604.66816620611 -0.000000000045 -1604.66816621 8 1.598056380501e+03 -7.884169739805e+03 2.624576202171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 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= 40470 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.088149 -88.081395 -13.991811 -13.964119 -9.947088 -9.928663 -9.919158 -9.915778 -9.914457 -9.914223 -9.906530 -9.906204 -9.905736 -9.904675 -9.904666 -9.904230 -9.904200 -9.903695 -9.902427 -9.901529 -9.900222 -9.896954 -7.685937 -7.680435 -5.710451 -5.705378 -5.704414 -5.699548 -5.694105 -5.689119 -0.822940 -0.803711 -0.775722 -0.775062 -0.718025 -0.707102 -0.700544 -0.679313 -0.672887 -0.671848 -0.643994 -0.630790 -0.597987 -0.563025 -0.546742 -0.543659 -0.535907 -0.527173 -0.511381 -0.502874 -0.464607 -0.462250 -0.451299 -0.433169 -0.430067 -0.417806 -0.412940 -0.406681 -0.401559 -0.398081 -0.395918 -0.382772 -0.372231 -0.370507 -0.362318 -0.357363 -0.355483 -0.351840 -0.339453 -0.335084 -0.330052 -0.318758 -0.310332 -0.307961 -0.304614 -0.296648 -0.296028 -0.292746 -0.291186 -0.283722 -0.262729 -0.226334 -0.225319 -0.218316 -0.216860 -0.199444 -0.193761 -0.185326 -0.172920 -0.079325 -0.041304 -0.038666 -0.035398 -0.034065 0.011492 0.022153 0.058872 0.072538 0.079711 0.085829 0.090727 0.097404 0.103739 0.106487 0.115948 0.117021 0.120448 0.121945 0.128855 0.130307 0.133766 0.135885 0.140025 0.149621 0.151060 0.154180 0.159672 0.167383 0.169704 0.177975 0.179133 0.185237 0.186522 0.191650 0.193708 0.202945 0.209176 0.212732 0.217171 0.222868 0.228814 0.240070 0.244614 0.252167 0.262751 0.264674 0.274196 0.277470 0.281983 0.289491 0.298580 0.301874 0.313222 0.315120 0.318539 0.324786 0.331222 0.336115 0.340288 0.349836 0.351872 0.357965 0.358793 0.369372 0.371966 0.376046 0.382773 0.384595 0.387946 0.398699 0.404990 0.406036 0.408421 0.414124 0.416327 0.425732 0.427558 0.437430 0.440667 0.442985 0.452796 0.459269 0.465990 0.478791 0.483820 0.487666 0.493243 0.498569 0.504233 0.518823 0.522548 0.525933 0.535530 0.538762 0.547113 0.551906 0.556597 0.579499 0.587823 0.601814 0.609654 0.615720 0.622784 0.631816 0.635015 0.637220 0.647617 0.660129 0.661447 0.687848 0.696115 0.702296 0.710821 0.721459 0.728245 0.752544 0.766929 0.778351 0.789544 0.798860 0.808515 0.850950 0.897228 0.907702 0.909819 0.919600 0.929228 0.934846 0.942764 0.954653 0.965245 0.979970 0.987019 0.992327 1.006345 1.020333 1.033436 1.039082 1.052755 1.063413 1.066698 1.085708 1.103241 1.106012 1.134106 1.137589 1.156060 1.174111 1.196902 1.207946 1.227537 1.241644 1.263318 1.268053 1.283649 1.311434 1.334418 1.349214 1.372107 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6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 0.74119 1.22713 0.98037 1.00699 1.09474 0.92414 1.79045 1.80708 1.79269 0.21299 0.21044 0.21300 0.58177 0.79842 0.60222 0.47378 0.86560 0.63253 0.74113 1.22722 0.97941 1.00757 1.07900 0.91654 1.79937 1.79908 1.79375 0.21136 0.21147 0.21296 0.70005 0.69869 0.61437 0.71280 0.62963 0.67794 1.15927 0.83123 0.82561 0.78466 1.20574 0.93061 0.94704 0.55588 0.17973 0.18405 1.15936 0.83109 0.83753 0.77732 1.01364 0.94430 1.10786 0.29598 0.18462 0.38865 1.17442 0.81415 0.73338 0.53988 0.91025 0.80624 0.84619 0.21536 0.00470 0.03363 1.17442 0.81414 0.73370 0.52942 0.83979 0.83741 0.88994 0.03859 0.10882 0.11025 1.17426 0.81411 0.72170 0.69998 0.94156 0.85531 0.88151 0.24730 0.08250 0.14917 1.17426 0.81411 0.72172 0.69425 0.88704 0.87905 0.91072 0.16893 0.10435 0.21098 1.17439 0.81410 0.71814 0.77353 0.80079 0.92023 0.90306 0.12718 0.28689 0.15957 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0.81390 0.91013 0.87916 0.19799 0.07793 0.08208 0.51715 0.25224 0.51581 0.23372 0.50891 0.24721 0.51191 0.28782 0.50709 0.24735 0.51333 0.29578 0.50770 0.19879 0.51243 0.21691 0.50725 0.24237 0.50930 0.20619 0.49825 0.20707 0.49989 0.21406 0.50336 0.24631 0.49702 0.22201 0.51394 0.23608 0.51662 0.25053 0.51673 0.25610 0.51553 0.24699 0.51590 0.25530 0.51613 0.26047 0.51643 0.26001 0.51605 0.25809 0.51607 0.25686 0.51568 0.25363 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 S S N 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 0.044479 -0.012328 -0.603837 -0.540348 -0.078213 -0.076479 -0.567400 -0.565412 -0.677873 -0.724935 0.490847 0.495512 -0.407791 -0.442312 -0.401773 -0.393052 -0.218683 -0.232840 -0.233965 -0.240019 -0.255775 -0.237461 0.230610 0.250466 0.243884 0.200263 0.245560 0.190894 0.293516 0.270668 0.250380 0.284504 0.294687 0.286054 0.250329 0.280964 0.249975 0.232856 0.227174 0.237484 0.228800 0.223398 0.223560 0.225863 0.227072 0.230691 0.00000 1.21138319e+00 -6.22339098e-01 1.00325185e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0790 -1.5818 0.2550 3.4710 -135.1155 -147.2465 -144.3429 12.1709 10.7512 7.5553 7.1195 -5.0115 -2.1079 12.1709 10.7512 7.5553 91.6654 -184.7617 88.5570 57.5491 -23.6259 -13.5040 -8.5997 -45.4795 18.9635 14.1029 -5702.8068 -4340.9126 -1564.7827 289.2792 182.3614 329.0968 564.7261 67.5212 510.8322 -1643.2545 -1174.2112 -998.2228 215.3576 26.5346 49.5582 0 -1604.6681662 9.388E-9 1.079E-5 5.2931665,-3.7259607,-1.5672059,9.0487313,7.9932811,5.6172023 C01 [X(C18H24N2S2)] 1.2113832 -0.6223391 0.1003252 @ -0.000008056 0.000010480 0.000005367 0.000013175 0.000037177 -0.000011528 -0.000011820 0.000002881 0.000008876 0.000033120 -0.000019706 -0.000022357 0.000006317 -0.000000421 -0.000029755 -0.000027823 0.000037756 0.000000144 0.000002519 -0.000014265 0.000035580 -0.000002503 -0.000003145 -0.000012490 0.000023541 -0.000007209 0.000010236 -0.000022368 -0.000044423 0.000003911 -0.000024328 0.000004752 -0.000003156 0.000000473 0.000014586 0.000007366 0.000001024 -0.000001782 -0.000000920 0.000001484 -0.000006816 -0.000008994 0.000012889 -0.000008221 -0.000005784 -0.000002797 -0.000004657 -0.000002133 0.000005223 -0.000004824 -0.000007394 -0.000000619 -0.000005136 -0.000008892 0.000009096 0.000011574 0.000002447 -0.000003511 -0.000006518 -0.000003038 -0.000007247 -0.000002371 -0.000005074 0.000005653 -0.000001377 -0.000004180 -0.000003309 0.000002627 0.000007376 0.000000343 -0.000013128 0.000005836 0.000002819 0.000000076 -0.000005186 -0.000001653 -0.000004231 -0.000002542 -0.000001964 -0.000000643 0.000001085 0.000001401 -0.000000299 -0.000000408 -0.000001089 0.000001989 0.000009184 -0.000003812 0.000007445 0.000010852 0.000005899 0.000008586 0.000002153 0.000004564 0.000010652 0.000004542 0.000000839 0.000004865 0.000006454 0.000000691 -0.000006596 0.000006823 -0.000003580 0.000005039 0.000019857 -0.000003392 0.000001850 0.000013596 -0.000000401 0.000002533 0.000003033 -0.000000468 0.000001915 -0.000007291 0.000000463 0.000000710 0.000004051 -0.000000081 -0.000001970 0.000001251 -0.000001300 -0.000000090 -0.000005043 -0.000000287 -0.000001335 -0.000009304 0.000001069 0.000000201 -0.000002343 0.000000013 -0.000005340 -0.000000602 -0.000000169 0.000002278 -0.000007241 -0.000000038 -0.000005470 -0.000004362 308.3359999999998 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:46SSNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s5;s6;s1s5;s2s6;s7;s8;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s3;s4;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000188406 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H24N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.3359999999998 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:46SSNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s5;s6;s1s5;s2s6;s7;s8;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s3;s4;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27476.inp" -scrdir="/scratch/" chk=000188406-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 000188406 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 32 32 14 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 31.9720718 31.9720718 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000174 0.000048 0.111603 0.023998 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.277846e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2056.8689716777 284 648 284 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.3359999999998 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:46SSNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s5;s6;s1s5;s2s6;s7;s8;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s3;s4;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306554 0.000000 2.791051 4.982661 0.000000 4.412892 3.256486 7.065431 0.000000 2.780826 4.579661 1.477460 6.950940 0.000000 3.702591 2.871663 6.201496 1.478078 5.910075 0.000000 3.428766 5.106223 2.466075 6.956710 1.556010 5.709662 0.000000 5.011827 4.282444 7.249495 2.460853 6.847227 1.556803 6.323537 0.000000 1.913571 3.183522 2.432595 5.922455 1.540479 4.997110 2.577732 6.099254 0.000000 3.242285 1.900487 5.773898 2.543791 5.191019 1.550923 5.144865 2.565478 4.054889 0.000000 4.357570 5.491219 3.834743 7.421846 2.566486 6.067715 1.521059 6.469239 3.160278 5.268557 0.000000 5.177622 4.901571 6.960844 3.845543 6.421526 2.597656 5.591310 1.521523 5.937481 3.140373 5.567231 0.000000 4.593066 5.214299 4.845909 6.799456 3.601818 5.376259 2.557731 5.533580 3.699045 4.554540 1.418119 4.533979 0.000000 6.067255 5.603966 7.719385 4.903928 6.947820 3.678961 6.013762 2.562654 6.464551 3.770738 5.621758 1.418555 4.361045 0.000000 5.475891 6.571600 4.513311 8.749766 3.221690 7.416677 2.556733 7.819702 3.957391 6.497528 1.420729 6.890762 2.438405 6.792880 0.000000 4.985359 5.343528 6.312837 4.492091 5.940565 3.225920 4.944378 2.555290 5.776825 3.878127 5.144400 1.420978 4.348435 2.436768 6.502026 0.000000 5.825713 6.086820 6.136658 7.653296 4.795689 6.243287 3.860108 6.208922 4.785381 5.297340 2.463292 5.152316 1.414187 4.585120 2.819188 5.201846 0.000000 6.697575 6.570167 7.893990 6.200438 7.041405 4.883817 5.877489 3.865635 6.822463 4.863528 5.293540 2.466656 4.015584 1.414682 6.326075 2.820670 4.042912 0.000000 6.543834 7.283598 5.875409 9.430433 4.515048 8.069408 3.858791 8.314351 4.986254 7.039937 2.465012 7.316005 2.821568 6.943092 1.412224 7.104467 2.443148 6.348211 0.000000 5.730792 6.346112 6.519874 5.876523 6.045455 4.548528 4.773355 3.858011 6.170896 4.944525 4.781070 2.465239 4.000481 2.818186 6.011105 1.412281 4.731422 2.442271 6.524132 0.000000 6.697086 7.071369 6.576048 8.942268 5.172465 7.558088 4.373640 7.605578 5.340885 6.518752 2.852694 6.562988 2.451331 5.970420 2.449983 6.549942 1.413255 5.335177 1.415262 5.977438 0.000000 6.552005 6.904944 7.335235 6.615950 6.614190 5.243556 5.279148 4.377110 6.688542 5.369845 4.864040 2.855835 3.825169 2.450633 5.917409 2.451766 4.127588 1.413339 6.121764 1.415239 5.339273 0.000000 3.755169 5.341888 2.173625 7.935403 1.117104 6.890885 2.169739 7.804435 2.159338 6.030089 2.718730 7.323335 3.930569 7.709136 2.842367 6.886108 4.907602 7.699869 4.084926 6.872123 4.974541 7.294508 0.000000 3.110261 3.032002 5.406857 2.093907 5.298532 1.107746 5.073644 2.175599 4.588978 2.156224 5.665188 2.793202 5.172746 4.056670 7.053955 2.893839 6.231964 5.060127 7.865504 4.180755 7.513023 5.116090 6.350245 0.000000 2.973598 4.641304 2.713725 6.067623 2.170274 4.807681 1.105078 5.377355 2.769207 4.466362 2.177272 4.674203 2.660278 5.266975 3.467556 3.946441 4.070309 5.253480 4.638765 3.922967 4.883367 4.630635 3.074779 4.096857 0.000000 4.254679 6.121712 2.619195 7.821135 2.164808 6.588918 1.110256 7.135655 3.504736 6.164821 2.163930 6.317050 3.324220 6.758790 2.804991 5.477846 4.527145 6.475166 4.159799 5.119220 4.867006 5.673950 2.534888 5.853439 1.785827 0.000000 5.583113 5.010081 7.769247 2.548335 7.541573 2.140009 7.004202 1.106884 6.874601 3.484309 7.294425 2.169388 6.432066 3.302959 8.678456 2.833008 7.172563 4.506567 9.243698 4.171119 8.575221 4.859263 8.555168 2.500772 5.984961 7.724710 0.000000 5.712144 4.571980 8.070702 2.746338 7.550315 2.183296 7.075978 1.109661 6.666056 2.795464 7.049618 2.166505 5.991841 2.642638 8.331389 3.462240 6.460146 4.053244 8.677545 4.628286 7.839575 4.869520 8.441608 3.087556 6.208185 7.954060 1.779576 0.000000 2.498428 3.074717 3.385189 5.792296 2.205711 4.742510 2.715110 5.685032 1.100453 3.587385 2.762557 5.433145 2.967998 5.758037 3.589295 5.452349 3.893958 6.091719 4.385210 5.800700 4.516362 6.115578 2.649484 4.528995 2.884194 3.778483 6.578516 6.129880 0.000000 2.476592 3.402969 2.854737 6.432073 2.205574 5.687231 3.526552 6.904487 1.102876 4.657022 4.031649 6.883431 4.625409 7.393946 4.572148 6.810870 5.568902 7.811983 5.522445 7.258969 5.965986 7.751934 2.425560 5.355788 3.835224 4.345493 7.681113 7.393399 1.798101 0.000000 4.211714 2.420017 6.752782 2.821239 6.068522 2.204873 6.047732 2.860595 4.832389 1.108153 5.976726 3.572074 5.126116 3.906950 7.110094 4.588284 5.619697 5.090363 7.475783 5.628694 6.811479 5.847657 6.811556 3.090820 5.447269 7.100870 3.809903 2.638929 4.230636 5.307400 0.000000 3.213268 2.471125 5.366754 3.500929 4.590281 2.220862 4.332064 2.833156 3.618650 1.103064 4.278105 2.828486 3.469297 3.254051 5.509227 3.433661 4.212961 4.118542 6.007415 4.259362 5.458901 4.559900 5.381150 2.525331 3.711839 5.364079 3.847539 3.158057 2.978227 4.379776 1.800784 0.000000 2.985692 5.059683 1.023392 7.318533 2.135817 6.618674 3.408610 7.806676 2.691567 6.149463 4.671114 7.676542 5.669641 8.472523 5.236096 7.116188 6.910350 8.745935 6.556693 7.434407 7.296669 8.262825 2.568279 5.863187 3.667852 3.594296 8.312971 8.588782 3.763989 2.719773 7.081485 5.879087 0.000000 3.644103 5.893526 1.023332 7.722852 2.133923 6.816998 2.631133 7.747636 3.364367 6.524360 4.067801 7.334847 5.175313 8.102168 4.661415 6.513544 6.474798 8.147180 6.069758 6.563864 6.857901 7.424008 2.651434 5.938280 2.904913 2.343507 8.195839 8.635577 4.220956 3.841352 7.541302 6.057260 1.713753 0.000000 5.222755 3.707648 7.932857 1.028811 7.705441 2.102538 7.703056 2.671078 6.582460 2.865991 8.019497 4.151853 7.274500 4.999456 9.310582 5.045025 7.978075 6.376430 9.872137 6.409565 9.270920 6.985215 8.639565 2.979117 6.851784 8.617358 2.799009 2.524855 6.331521 7.039678 2.733677 3.865106 8.173813 8.628861 0.000000 3.999046 2.819019 6.698943 1.028544 6.695593 2.092694 6.924157 3.382968 5.597914 2.776187 7.506607 4.654071 7.045612 5.722123 8.791908 5.165549 7.971762 6.968781 9.551416 6.515570 9.186140 7.314910 7.659566 2.420153 6.104368 7.789220 3.513603 3.698446 5.609126 5.968170 3.126287 3.786718 6.817902 7.413880 1.692834 0.000000 4.135692 4.650846 4.859195 5.837175 3.807557 4.384281 2.762586 4.470425 3.713008 3.736634 2.178331 3.466967 1.096530 3.453245 3.434265 3.299845 2.176180 3.305675 3.917917 3.142770 3.441452 3.150299 4.402685 4.182286 2.406184 3.595467 5.344106 4.993172 3.031444 4.727950 4.382045 2.659384 5.691572 5.221227 6.328738 6.160632 0.000000 6.538482 5.687128 8.405064 4.931612 7.565351 3.885325 6.763585 2.765619 6.901929 3.820296 6.274570 2.176568 4.953466 1.097306 7.376236 3.432337 4.982751 2.177875 7.400176 3.915467 6.321073 3.442234 8.281863 4.517599 6.075480 7.591658 3.563103 2.382922 6.111728 7.736951 3.637160 3.464250 9.090449 8.878629 4.804266 5.773590 4.130415 0.000000 5.735472 7.075889 4.246940 9.383656 3.138512 8.105230 2.760268 8.623117 4.155469 7.223601 2.181840 7.745706 3.435214 7.762913 1.097911 7.248242 3.916999 7.316330 2.174595 6.765689 3.441539 6.803109 2.494937 7.644839 3.821111 2.695245 9.435252 9.198571 4.050911 4.628497 7.899770 6.298833 4.891485 4.270535 10.008097 9.336312 4.344462 8.383604 0.000000 4.635573 5.225662 5.960235 4.177541 5.843589 3.089357 4.989775 2.755260 5.716952 4.010930 5.499227 2.180351 4.935873 3.432819 6.895736 1.097051 5.966689 3.917661 7.670159 2.174964 7.273731 3.442658 6.872743 2.455675 3.906394 5.452934 2.750180 3.821409 5.593780 6.720044 4.855068 3.763999 6.709499 6.123878 4.890962 4.750887 3.902949 4.341324 7.520404 0.000000 6.300653 6.238692 6.971049 7.467415 5.670388 6.077639 4.730666 5.825860 5.475629 5.176509 3.449842 4.752023 2.174026 3.931738 3.914956 5.028969 1.095853 3.367698 3.440014 4.603049 2.181901 3.770925 5.880662 6.225968 4.747311 5.441869 6.804998 5.930265 4.509248 6.263688 5.335204 4.134358 7.738533 7.346344 7.673916 7.898986 2.495771 4.189266 5.012737 5.923013 0.000000 7.547922 7.290592 8.685448 7.056650 7.715262 5.774870 6.546261 4.740365 7.485548 5.593771 5.745546 3.455580 4.404997 2.179090 6.599320 3.916932 4.067280 1.096295 6.384002 3.437836 5.219087 2.179159 8.264953 6.048779 6.052847 7.138654 5.415558 4.732800 6.658603 8.431511 5.663548 4.824572 9.535909 8.949142 7.127775 7.831206 3.909559 2.504321 7.638174 5.013909 3.203623 0.000000 7.453412 8.211313 6.562493 10.480628 5.247828 9.137647 4.732827 9.402210 5.788190 8.067393 3.454874 8.404325 3.917700 7.991177 2.177172 8.186212 3.437850 7.348033 1.096155 7.559743 2.180538 7.115448 4.630730 8.933180 5.603043 4.897143 10.337948 9.743512 5.252362 6.191849 8.469685 7.053631 7.173916 6.707520 10.913294 10.569213 5.014012 8.416426 2.500323 8.745892 4.348914 7.304918 0.000000 5.963982 6.927393 6.336825 6.545797 6.024246 5.265537 4.678760 4.730420 6.397887 5.718164 4.876838 3.454415 4.376696 3.914198 6.048503 2.176205 5.220718 3.436752 6.687991 1.096028 6.333987 2.179792 6.840766 4.704219 3.857935 4.790146 4.915995 5.594236 6.176044 7.497957 6.506855 5.036229 7.289196 6.213002 7.181545 7.103643 3.659394 5.011477 6.669762 2.500061 5.268195 4.345720 7.675500 0.000000 7.688894 7.871877 7.650933 9.688090 6.231455 8.322305 5.469526 8.265760 6.322837 7.245030 3.948589 7.214175 3.445737 6.444354 3.443710 7.317468 2.182149 5.741333 2.182751 6.708295 1.095895 5.890440 5.978429 8.374578 5.959461 5.942576 9.256159 8.385258 5.443682 6.881506 7.404986 6.208862 8.345199 7.941567 9.929780 9.974620 4.347356 6.671860 4.346372 8.120575 2.519222 5.417560 2.514237 7.121814 0.000000 7.309216 7.814613 7.756534 7.694991 7.001332 6.306934 5.556887 5.472578 7.258389 6.358913 5.015879 3.951323 4.083836 3.445099 5.877513 3.445058 4.208357 2.181998 5.969435 2.183093 5.219153 1.095489 7.573231 6.127268 5.059730 5.791805 5.932493 5.944656 6.688535 8.323214 6.836846 5.479223 8.727059 7.741099 8.076189 8.369346 3.666194 4.348600 6.732741 4.347246 3.916248 2.514595 6.875230 2.514076 5.688909 0.000000 C18H24N2S2 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 0 308.3359999999998 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:46SSNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s5;s6;s1s5;s2s6;s7;s8;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s3;s4;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2418664 0.1963024 0.1317970 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= 17766 NPrTT= 87268 LenC2= 15573 LenP2D= 47023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 9.79D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 276 276 277 277 277 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1604.26242356415 -1603.98070028979 0.281723274365 -1604.42720641783 -0.446506128041 -1602.84593168376 1.581274734071 -1604.62405212774 -1.778120443987 -1604.65422918533 -0.030177057586 -1604.66664649245 -0.012417307126 -1604.66814174338 -0.001495250924 -1604.66825731811 -0.000115574730 -1604.66826388627 -0.000006568164 -1604.66811649968 0.000147386589 -1604.66811610003 0.000000399650 -1604.66811712011 -0.000001020075 -1604.66811739186 -0.000000271749 -1604.66811745063 -0.000000058769 -1604.66811745116 -0.000000000534 -1604.66811745138 -0.000000000222 -1604.66811745140 -0.000000000012 -1604.66811745 18 1.598056658118e+03 -7.884170611242e+03 2.624576863995e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769595. IVT= 264490 IEndB= 264490 NGot= 939524096 MDV= 120328922 LenX= 120328922 LenY= 120247825 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518599. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 5.09D+02 6.73D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 1.36D+02 3.42D+00. 138 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 5.92D-01 4.93D-02. 138 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 2.18D-04 9.32D-04. 81 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 2.95D-08 1.25D-05. 4 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 2.44D-12 1.06D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 9.38D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 640 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.698 -12.912 234.373 -24.715 -30.820 206.692 501.744 -21.289 401.495 -84.201 -96.354 459.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5578.300S 2017-10-25T19:08:40.000+02:00 -88.08814 -88.08136 -13.99181 -13.96413 -9.94708 -9.92866 -9.91915 -9.91576 -9.91446 -9.91422 -9.90653 -9.90620 -9.90574 -9.90467 -9.90467 -9.90423 -9.90420 -9.90369 -9.90244 -9.90152 -9.90022 -9.89696 -7.68593 -7.68041 -5.71044 -5.70537 -5.70439 -5.69952 -5.69410 -5.68909 -0.82293 -0.80371 -0.77573 -0.77507 -0.71802 -0.70710 -0.70054 -0.67931 -0.67289 -0.67184 -0.64399 -0.63079 -0.59798 -0.56302 -0.54674 -0.54366 -0.53590 -0.52717 -0.51138 -0.50287 -0.46461 -0.46225 -0.45129 -0.43316 -0.43007 -0.41780 -0.41294 -0.40668 -0.40156 -0.39808 -0.39591 -0.38277 -0.37223 -0.37050 -0.36231 -0.35736 -0.35548 -0.35183 -0.33945 -0.33508 -0.33005 -0.31875 -0.31033 -0.30796 -0.30461 -0.29664 -0.29603 -0.29274 -0.29118 -0.28372 -0.26272 -0.22634 -0.22532 -0.21831 -0.21686 -0.19943 -0.19376 -0.18532 -0.17293 -0.07931 -0.04131 -0.03867 -0.03540 -0.03406 0.01150 0.02217 0.05888 0.07254 0.07971 0.08583 0.09073 0.09741 0.10374 0.10649 0.11595 0.11702 0.12045 0.12195 0.12886 0.13031 0.13377 0.13589 0.14003 0.14962 0.15106 0.15419 0.15967 0.16739 0.16971 0.17798 0.17913 0.18524 0.18652 0.19164 0.19371 0.20294 0.20918 0.21274 0.21718 0.22287 0.22881 0.24006 0.24462 0.25216 0.26276 0.26467 0.27421 0.27748 0.28200 0.28950 0.29859 0.30188 0.31323 0.31514 0.31855 0.32480 0.33121 0.33611 0.34030 0.34984 0.35186 0.35795 0.35878 0.36937 0.37196 0.37604 0.38278 0.38458 0.38794 0.39871 0.40497 0.40604 0.40842 0.41412 0.41632 0.42574 0.42756 0.43744 0.44066 0.44298 0.45280 0.45928 0.46597 0.47879 0.48383 0.48767 0.49324 0.49859 0.50426 0.51883 0.52256 0.52594 0.53553 0.53876 0.54713 0.55190 0.55660 0.57950 0.58786 0.60181 0.60966 0.61572 0.62279 0.63182 0.63502 0.63722 0.64762 0.66013 0.66145 0.68784 0.69611 0.70231 0.71083 0.72146 0.72825 0.75253 0.76695 0.77837 0.78953 0.79888 0.80851 0.85097 0.89723 0.90771 0.90982 0.91961 0.92923 0.93485 0.94276 0.95466 0.96525 0.97998 0.98703 0.99233 1.00635 1.02035 1.03345 1.03909 1.05276 1.06343 1.06670 1.08572 1.10324 1.10602 1.13412 1.13759 1.15607 1.17411 1.19691 1.20795 1.22754 1.24165 1.26332 1.26804 1.28365 1.31143 1.33440 1.34922 1.37209 1.39588 1.43415 1.46466 1.50925 1.53174 5.12582 5.15360 5.15916 5.18758 5.22326 5.27255 7.34730 7.39894 22.32344 22.32904 22.50748 22.51854 22.54997 22.55578 22.55816 22.56705 22.63155 22.63558 22.65231 22.65901 22.67744 22.68273 22.68722 22.69549 22.77806 22.79196 31.46459 31.49227 191.56891 191.62505 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 S S N 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 0.044426 -0.012309 -0.603894 -0.540447 -0.078015 -0.076297 -0.567541 -0.565620 -0.677935 -0.724710 0.491070 0.495454 -0.407905 -0.442265 -0.402020 -0.393102 -0.218720 -0.232812 -0.233927 -0.239991 -0.255774 -0.237424 0.230589 0.250441 0.243928 0.200253 0.245614 0.190931 0.293508 0.270661 0.250282 0.284455 0.294682 0.286063 0.250350 0.280958 0.250043 0.232819 0.227243 0.237560 0.228818 0.223383 0.223553 0.225869 0.227077 0.230679 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 S N N C C C C C C C C C C C C C C C C C C 0.044426 -0.012309 -0.023148 -0.009139 0.152574 0.174144 -0.123360 -0.129075 -0.113766 -0.189973 0.491070 0.495454 -0.157863 -0.209446 -0.174777 -0.155543 0.010099 -0.009429 -0.010374 -0.014122 -0.028697 -0.006745 0.00000 -1.32716655e+00 3.12506944e-01 -7.11327504e-02 2.77698078e+02 -1.29122065e+01 2.34372601e+02 -2.47148190e+01 -3.08196049e+01 2.06692200e+02 -9.4184 -0.0021 -0.0012 -0.0010 4.3650 7.2978 15.3347 26.0377 28.0597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5596 25.8259 27.9035 35.9138 39.4642 47.4219 56.8893 68.7377 98.4432 110.4823 116.9859 134.2657 157.6130 185.4297 200.9197 237.6794 243.2254 278.8562 289.7356 329.3526 337.9500 346.0303 353.2687 370.5977 385.5139 400.1603 403.4061 407.2777 439.3339 495.7031 506.0538 507.1386 559.8468 595.5640 599.4925 617.7122 618.2461 669.9571 689.5202 697.1694 704.4977 707.6203 747.2557 750.4396 806.6756 820.3507 820.6177 851.4300 855.1715 855.6332 874.8659 879.1889 920.9981 925.2794 956.6565 975.7722 976.9898 980.2779 982.0598 989.8601 990.6567 994.0521 996.9886 1026.6365 1027.7413 1029.4912 1060.2143 1067.4247 1080.0167 1089.5769 1135.0657 1150.2327 1155.5080 1159.1208 1171.4853 1171.6430 1188.1263 1188.6952 1217.2458 1218.1517 1220.9475 1228.6442 1239.6637 1254.0098 1283.5345 1308.2368 1322.8204 1326.4523 1335.1882 1337.8390 1365.8609 1367.1119 1381.4880 1382.5292 1411.6068 1439.1343 1439.9255 1451.0128 1471.8604 1472.7173 1483.6088 1484.6187 1590.7551 1591.7350 1613.3537 1614.2147 1630.0614 1640.8287 2878.8595 2967.1525 2970.7112 2988.6258 3003.5779 3033.3273 3037.0044 3053.0756 3078.4133 3109.7535 3114.0701 3115.1162 3118.7457 3124.3980 3133.2187 3134.6793 3142.3282 3145.3058 3162.0025 3162.5602 3409.1550 3472.9079 3532.3889 3606.6654 4.8807 5.2445 5.5238 4.9953 3.9944 4.5770 4.7679 3.8164 3.9268 4.0628 3.8088 4.4640 6.8608 5.3730 3.7449 3.4223 4.0306 1.3151 1.7090 2.5632 2.1880 2.2366 2.1976 3.1681 4.0518 3.4200 2.8831 2.8500 2.0712 3.2128 3.0546 2.5870 1.6610 4.5883 4.3016 6.3279 6.2643 4.1153 1.6574 3.1103 1.9146 1.9180 1.7709 1.7276 2.4771 3.4282 3.7170 2.3395 1.2546 1.2489 1.6390 1.5376 1.4875 1.4879 1.9728 1.4341 1.4551 1.8965 1.8255 5.8678 5.2105 1.3101 1.3613 2.1585 2.1654 1.8547 1.4569 1.5997 1.5458 1.8701 1.5919 1.4578 1.1058 1.3274 1.0515 1.0576 1.1244 1.1252 2.1583 2.1587 1.5268 1.4194 1.2928 1.4222 1.2788 1.4149 1.3767 1.3246 1.2607 1.4982 1.3145 1.6561 6.8802 6.2114 1.1101 2.1160 2.1260 1.0912 1.1410 1.1310 2.2382 2.2512 5.9530 6.0007 6.1443 6.1597 1.1004 1.0914 1.0818 1.0649 1.0623 1.0619 1.0800 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